Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:25: 8 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./N2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 41 12 2927 1179 185 Max 76 42 14 2932 1196 190 Sum 2709 1481 437 105399 42691 6763 bravais-lattice index = 14 lattice parameter (alat) = 10.2669 a.u. unit-cell volume = 1082.2202 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.266881 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 226 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 2) = ( 0.0000000 0.0172414 -0.0000000), wk = 0.0044248 k( 3) = ( 0.0000000 0.0344828 -0.0000000), wk = 0.0044248 k( 4) = ( 0.0000000 0.0517241 -0.0000000), wk = 0.0044248 k( 5) = ( 0.0000000 0.0689655 -0.0000000), wk = 0.0044248 k( 6) = ( 0.0000000 0.0862069 -0.0000000), wk = 0.0044248 k( 7) = ( 0.0000000 0.1034483 -0.0000000), wk = 0.0044248 k( 8) = ( 0.0000000 0.1206897 -0.0000000), wk = 0.0044248 k( 9) = ( 0.0000000 0.1379310 -0.0000000), wk = 0.0044248 k( 10) = ( 0.0000000 0.1551724 -0.0000000), wk = 0.0044248 k( 11) = ( 0.0000000 0.1724138 -0.0000000), wk = 0.0044248 k( 12) = ( 0.0000000 0.1896552 -0.0000000), wk = 0.0044248 k( 13) = ( 0.0000000 0.2068966 -0.0000000), wk = 0.0044248 k( 14) = ( 0.0000000 0.2241379 -0.0000000), wk = 0.0044248 k( 15) = ( 0.0000000 0.2413793 -0.0000000), wk = 0.0044248 k( 16) = ( 0.0000000 0.2586207 -0.0000000), wk = 0.0044248 k( 17) = ( 0.0000000 0.2758621 -0.0000000), wk = 0.0044248 k( 18) = ( 0.0000000 0.2931034 -0.0000000), wk = 0.0044248 k( 19) = ( 0.0000000 0.3103448 -0.0000000), wk = 0.0044248 k( 20) = ( 0.0000000 0.3275862 -0.0000000), wk = 0.0044248 k( 21) = ( 0.0000000 0.3448276 -0.0000000), wk = 0.0044248 k( 22) = ( 0.0000000 0.3620690 -0.0000000), wk = 0.0044248 k( 23) = ( 0.0000000 0.3793103 -0.0000000), wk = 0.0044248 k( 24) = ( 0.0000000 0.3965517 -0.0000000), wk = 0.0044248 k( 25) = ( 0.0000000 0.4137931 -0.0000000), wk = 0.0044248 k( 26) = ( 0.0000000 0.4310345 -0.0000000), wk = 0.0044248 k( 27) = ( 0.0000000 0.4482759 -0.0000000), wk = 0.0044248 k( 28) = ( 0.0000000 0.4655172 -0.0000000), wk = 0.0044248 k( 29) = ( 0.0000000 0.4827586 -0.0000000), wk = 0.0044248 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044248 k( 31) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044248 k( 32) = ( 0.0172414 0.5000000 -0.0000000), wk = 0.0044248 k( 33) = ( 0.0344828 0.5000000 -0.0000000), wk = 0.0044248 k( 34) = ( 0.0517241 0.5000000 -0.0000000), wk = 0.0044248 k( 35) = ( 0.0689655 0.5000000 -0.0000000), wk = 0.0044248 k( 36) = ( 0.0862069 0.5000000 -0.0000000), wk = 0.0044248 k( 37) = ( 0.1034483 0.5000000 -0.0000000), wk = 0.0044248 k( 38) = ( 0.1206897 0.5000000 -0.0000000), wk = 0.0044248 k( 39) = ( 0.1379310 0.5000000 -0.0000000), wk = 0.0044248 k( 40) = ( 0.1551724 0.5000000 -0.0000000), wk = 0.0044248 k( 41) = ( 0.1724138 0.5000000 -0.0000000), wk = 0.0044248 k( 42) = ( 0.1896552 0.5000000 -0.0000000), wk = 0.0044248 k( 43) = ( 0.2068966 0.5000000 -0.0000000), wk = 0.0044248 k( 44) = ( 0.2241379 0.5000000 -0.0000000), wk = 0.0044248 k( 45) = ( 0.2413793 0.5000000 -0.0000000), wk = 0.0044248 k( 46) = ( 0.2586207 0.5000000 -0.0000000), wk = 0.0044248 k( 47) = ( 0.2758621 0.5000000 -0.0000000), wk = 0.0044248 k( 48) = ( 0.2931034 0.5000000 -0.0000000), wk = 0.0044248 k( 49) = ( 0.3103448 0.5000000 -0.0000000), wk = 0.0044248 k( 50) = ( 0.3275862 0.5000000 -0.0000000), wk = 0.0044248 k( 51) = ( 0.3448276 0.5000000 -0.0000000), wk = 0.0044248 k( 52) = ( 0.3620690 0.5000000 -0.0000000), wk = 0.0044248 k( 53) = ( 0.3793103 0.5000000 -0.0000000), wk = 0.0044248 k( 54) = ( 0.3965517 0.5000000 -0.0000000), wk = 0.0044248 k( 55) = ( 0.4137931 0.5000000 -0.0000000), wk = 0.0044248 k( 56) = ( 0.4310345 0.5000000 -0.0000000), wk = 0.0044248 k( 57) = ( 0.4482759 0.5000000 -0.0000000), wk = 0.0044248 k( 58) = ( 0.4655172 0.5000000 -0.0000000), wk = 0.0044248 k( 59) = ( 0.4827586 0.5000000 -0.0000000), wk = 0.0044248 k( 60) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044248 k( 61) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044248 k( 62) = ( 0.4878049 0.4878049 -0.0000000), wk = 0.0044248 k( 63) = ( 0.4756098 0.4756098 -0.0000000), wk = 0.0044248 k( 64) = ( 0.4634146 0.4634146 -0.0000000), wk = 0.0044248 k( 65) = ( 0.4512195 0.4512195 -0.0000000), wk = 0.0044248 k( 66) = ( 0.4390244 0.4390244 -0.0000000), wk = 0.0044248 k( 67) = ( 0.4268293 0.4268293 -0.0000000), wk = 0.0044248 k( 68) = ( 0.4146341 0.4146341 -0.0000000), wk = 0.0044248 k( 69) = ( 0.4024390 0.4024390 -0.0000000), wk = 0.0044248 k( 70) = ( 0.3902439 0.3902439 -0.0000000), wk = 0.0044248 k( 71) = ( 0.3780488 0.3780488 -0.0000000), wk = 0.0044248 k( 72) = ( 0.3658537 0.3658537 -0.0000000), wk = 0.0044248 k( 73) = ( 0.3536585 0.3536585 -0.0000000), wk = 0.0044248 k( 74) = ( 0.3414634 0.3414634 -0.0000000), wk = 0.0044248 k( 75) = ( 0.3292683 0.3292683 -0.0000000), wk = 0.0044248 k( 76) = ( 0.3170732 0.3170732 -0.0000000), wk = 0.0044248 k( 77) = ( 0.3048781 0.3048780 -0.0000000), wk = 0.0044248 k( 78) = ( 0.2926829 0.2926829 -0.0000000), wk = 0.0044248 k( 79) = ( 0.2804878 0.2804878 -0.0000000), wk = 0.0044248 k( 80) = ( 0.2682927 0.2682927 -0.0000000), wk = 0.0044248 k( 81) = ( 0.2560976 0.2560976 -0.0000000), wk = 0.0044248 k( 82) = ( 0.2439024 0.2439024 -0.0000000), wk = 0.0044248 k( 83) = ( 0.2317073 0.2317073 -0.0000000), wk = 0.0044248 k( 84) = ( 0.2195122 0.2195122 -0.0000000), wk = 0.0044248 k( 85) = ( 0.2073171 0.2073171 -0.0000000), wk = 0.0044248 k( 86) = ( 0.1951219 0.1951219 -0.0000000), wk = 0.0044248 k( 87) = ( 0.1829268 0.1829268 -0.0000000), wk = 0.0044248 k( 88) = ( 0.1707317 0.1707317 -0.0000000), wk = 0.0044248 k( 89) = ( 0.1585366 0.1585366 -0.0000000), wk = 0.0044248 k( 90) = ( 0.1463415 0.1463415 -0.0000000), wk = 0.0044248 k( 91) = ( 0.1341463 0.1341463 -0.0000000), wk = 0.0044248 k( 92) = ( 0.1219512 0.1219512 -0.0000000), wk = 0.0044248 k( 93) = ( 0.1097561 0.1097561 -0.0000000), wk = 0.0044248 k( 94) = ( 0.0975610 0.0975610 -0.0000000), wk = 0.0044248 k( 95) = ( 0.0853658 0.0853658 -0.0000000), wk = 0.0044248 k( 96) = ( 0.0731707 0.0731707 -0.0000000), wk = 0.0044248 k( 97) = ( 0.0609756 0.0609756 -0.0000000), wk = 0.0044248 k( 98) = ( 0.0487805 0.0487805 -0.0000000), wk = 0.0044248 k( 99) = ( 0.0365854 0.0365854 -0.0000000), wk = 0.0044248 k( 100) = ( 0.0243902 0.0243902 -0.0000000), wk = 0.0044248 k( 101) = ( 0.0121951 0.0121951 -0.0000000), wk = 0.0044248 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 104) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0044248 k( 105) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0044248 k( 106) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0044248 k( 107) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0044248 k( 108) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0044248 k( 109) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0044248 k( 110) = ( 0.0686275 0.0686275 0.0686274), wk = 0.0044248 k( 111) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0044248 k( 112) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0044248 k( 113) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0044248 k( 114) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0044248 k( 115) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0044248 k( 116) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0044248 k( 117) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0044248 k( 118) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0044248 k( 119) = ( 0.1568627 0.1568627 0.1568627), wk = 0.0044248 k( 120) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0044248 k( 121) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0044248 k( 122) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0044248 k( 123) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0044248 k( 124) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0044248 k( 125) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0044248 k( 126) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0044248 k( 127) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0044248 k( 128) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0044248 k( 129) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0044248 k( 130) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0044248 k( 131) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0044248 k( 132) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0044248 k( 133) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0044248 k( 134) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0044248 k( 135) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0044248 k( 136) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0044248 k( 137) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0044248 k( 138) = ( 0.3431373 0.3431372 0.3431372), wk = 0.0044248 k( 139) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0044248 k( 140) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0044248 k( 141) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0044248 k( 142) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0044248 k( 143) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0044248 k( 144) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0044248 k( 145) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0044248 k( 146) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0044248 k( 147) = ( 0.4313726 0.4313725 0.4313725), wk = 0.0044248 k( 148) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0044248 k( 149) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0044248 k( 150) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0044248 k( 151) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0044248 k( 152) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0044248 k( 153) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0044248 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 155) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 156) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044248 k( 157) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044248 k( 158) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044248 k( 159) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044248 k( 160) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044248 k( 161) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044248 k( 162) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044248 k( 163) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044248 k( 164) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044248 k( 165) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044248 k( 166) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044248 k( 167) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044248 k( 168) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044248 k( 169) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044248 k( 170) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044248 k( 171) = ( 0.3048781 0.5000000 0.3048780), wk = 0.0044248 k( 172) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044248 k( 173) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044248 k( 174) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044248 k( 175) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044248 k( 176) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044248 k( 177) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044248 k( 178) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044248 k( 179) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044248 k( 180) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044248 k( 181) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044248 k( 182) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044248 k( 183) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044248 k( 184) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044248 k( 185) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044248 k( 186) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044248 k( 187) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044248 k( 188) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044248 k( 189) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044248 k( 190) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044248 k( 191) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044248 k( 192) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044248 k( 193) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044248 k( 194) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044248 k( 195) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044248 k( 196) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044248 k( 197) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044248 k( 198) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044248 k( 199) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044248 k( 200) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044248 k( 201) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044248 k( 202) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044248 k( 203) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044248 k( 204) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044248 k( 205) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044248 k( 206) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044248 k( 207) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044248 k( 208) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044248 k( 209) = ( 0.5000000 0.5000000 0.2068965), wk = 0.0044248 k( 210) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044248 k( 211) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044248 k( 212) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044248 k( 213) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044248 k( 214) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044248 k( 215) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044248 k( 216) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044248 k( 217) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044248 k( 218) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044248 k( 219) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044248 k( 220) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044248 k( 221) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044248 k( 222) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044248 k( 223) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044248 k( 224) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044248 k( 225) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044248 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 2) = ( 0.0000000 0.0172414 0.0000000), wk = 0.0044248 k( 3) = ( 0.0000000 0.0344828 0.0000000), wk = 0.0044248 k( 4) = ( 0.0000000 0.0517241 0.0000000), wk = 0.0044248 k( 5) = ( 0.0000000 0.0689655 0.0000000), wk = 0.0044248 k( 6) = ( 0.0000000 0.0862069 0.0000000), wk = 0.0044248 k( 7) = ( 0.0000000 0.1034483 0.0000000), wk = 0.0044248 k( 8) = ( 0.0000000 0.1206897 0.0000000), wk = 0.0044248 k( 9) = ( 0.0000000 0.1379310 0.0000000), wk = 0.0044248 k( 10) = ( 0.0000000 0.1551724 0.0000000), wk = 0.0044248 k( 11) = ( 0.0000000 0.1724138 0.0000000), wk = 0.0044248 k( 12) = ( 0.0000000 0.1896552 0.0000000), wk = 0.0044248 k( 13) = ( 0.0000000 0.2068966 0.0000000), wk = 0.0044248 k( 14) = ( 0.0000000 0.2241379 0.0000000), wk = 0.0044248 k( 15) = ( 0.0000000 0.2413793 0.0000000), wk = 0.0044248 k( 16) = ( 0.0000000 0.2586207 0.0000000), wk = 0.0044248 k( 17) = ( 0.0000000 0.2758621 0.0000000), wk = 0.0044248 k( 18) = ( 0.0000000 0.2931034 0.0000000), wk = 0.0044248 k( 19) = ( 0.0000000 0.3103448 0.0000000), wk = 0.0044248 k( 20) = ( 0.0000000 0.3275862 0.0000000), wk = 0.0044248 k( 21) = ( 0.0000000 0.3448276 0.0000000), wk = 0.0044248 k( 22) = ( 0.0000000 0.3620690 0.0000000), wk = 0.0044248 k( 23) = ( 0.0000000 0.3793103 0.0000000), wk = 0.0044248 k( 24) = ( 0.0000000 0.3965517 0.0000000), wk = 0.0044248 k( 25) = ( 0.0000000 0.4137931 0.0000000), wk = 0.0044248 k( 26) = ( 0.0000000 0.4310345 0.0000000), wk = 0.0044248 k( 27) = ( 0.0000000 0.4482759 0.0000000), wk = 0.0044248 k( 28) = ( 0.0000000 0.4655172 0.0000000), wk = 0.0044248 k( 29) = ( 0.0000000 0.4827586 0.0000000), wk = 0.0044248 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044248 k( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044248 k( 32) = ( 0.0172414 0.5000000 0.0000000), wk = 0.0044248 k( 33) = ( 0.0344828 0.5000000 0.0000000), wk = 0.0044248 k( 34) = ( 0.0517241 0.5000000 0.0000000), wk = 0.0044248 k( 35) = ( 0.0689655 0.5000000 0.0000000), wk = 0.0044248 k( 36) = ( 0.0862069 0.5000000 0.0000000), wk = 0.0044248 k( 37) = ( 0.1034483 0.5000000 0.0000000), wk = 0.0044248 k( 38) = ( 0.1206897 0.5000000 0.0000000), wk = 0.0044248 k( 39) = ( 0.1379310 0.5000000 0.0000000), wk = 0.0044248 k( 40) = ( 0.1551724 0.5000000 0.0000000), wk = 0.0044248 k( 41) = ( 0.1724138 0.5000000 0.0000000), wk = 0.0044248 k( 42) = ( 0.1896552 0.5000000 0.0000000), wk = 0.0044248 k( 43) = ( 0.2068966 0.5000000 0.0000000), wk = 0.0044248 k( 44) = ( 0.2241379 0.5000000 0.0000000), wk = 0.0044248 k( 45) = ( 0.2413793 0.5000000 0.0000000), wk = 0.0044248 k( 46) = ( 0.2586207 0.5000000 0.0000000), wk = 0.0044248 k( 47) = ( 0.2758621 0.5000000 0.0000000), wk = 0.0044248 k( 48) = ( 0.2931034 0.5000000 0.0000000), wk = 0.0044248 k( 49) = ( 0.3103448 0.5000000 0.0000000), wk = 0.0044248 k( 50) = ( 0.3275862 0.5000000 0.0000000), wk = 0.0044248 k( 51) = ( 0.3448276 0.5000000 0.0000000), wk = 0.0044248 k( 52) = ( 0.3620690 0.5000000 0.0000000), wk = 0.0044248 k( 53) = ( 0.3793103 0.5000000 0.0000000), wk = 0.0044248 k( 54) = ( 0.3965517 0.5000000 0.0000000), wk = 0.0044248 k( 55) = ( 0.4137931 0.5000000 0.0000000), wk = 0.0044248 k( 56) = ( 0.4310345 0.5000000 0.0000000), wk = 0.0044248 k( 57) = ( 0.4482759 0.5000000 0.0000000), wk = 0.0044248 k( 58) = ( 0.4655172 0.5000000 0.0000000), wk = 0.0044248 k( 59) = ( 0.4827586 0.5000000 0.0000000), wk = 0.0044248 k( 60) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044248 k( 61) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044248 k( 62) = ( 0.4878049 0.4878049 0.0000000), wk = 0.0044248 k( 63) = ( 0.4756098 0.4756098 0.0000000), wk = 0.0044248 k( 64) = ( 0.4634146 0.4634146 0.0000000), wk = 0.0044248 k( 65) = ( 0.4512195 0.4512195 0.0000000), wk = 0.0044248 k( 66) = ( 0.4390244 0.4390244 0.0000000), wk = 0.0044248 k( 67) = ( 0.4268293 0.4268293 0.0000000), wk = 0.0044248 k( 68) = ( 0.4146341 0.4146341 0.0000000), wk = 0.0044248 k( 69) = ( 0.4024390 0.4024390 -0.0000000), wk = 0.0044248 k( 70) = ( 0.3902439 0.3902439 0.0000000), wk = 0.0044248 k( 71) = ( 0.3780488 0.3780488 0.0000000), wk = 0.0044248 k( 72) = ( 0.3658537 0.3658537 0.0000000), wk = 0.0044248 k( 73) = ( 0.3536585 0.3536585 -0.0000000), wk = 0.0044248 k( 74) = ( 0.3414634 0.3414634 0.0000000), wk = 0.0044248 k( 75) = ( 0.3292683 0.3292683 -0.0000000), wk = 0.0044248 k( 76) = ( 0.3170732 0.3170732 0.0000000), wk = 0.0044248 k( 77) = ( 0.3048781 0.3048781 0.0000000), wk = 0.0044248 k( 78) = ( 0.2926829 0.2926829 -0.0000000), wk = 0.0044248 k( 79) = ( 0.2804878 0.2804878 0.0000000), wk = 0.0044248 k( 80) = ( 0.2682927 0.2682927 0.0000000), wk = 0.0044248 k( 81) = ( 0.2560976 0.2560976 0.0000000), wk = 0.0044248 k( 82) = ( 0.2439024 0.2439024 0.0000000), wk = 0.0044248 k( 83) = ( 0.2317073 0.2317073 0.0000000), wk = 0.0044248 k( 84) = ( 0.2195122 0.2195122 0.0000000), wk = 0.0044248 k( 85) = ( 0.2073171 0.2073171 0.0000000), wk = 0.0044248 k( 86) = ( 0.1951219 0.1951219 0.0000000), wk = 0.0044248 k( 87) = ( 0.1829268 0.1829268 0.0000000), wk = 0.0044248 k( 88) = ( 0.1707317 0.1707317 0.0000000), wk = 0.0044248 k( 89) = ( 0.1585366 0.1585366 -0.0000000), wk = 0.0044248 k( 90) = ( 0.1463415 0.1463415 -0.0000000), wk = 0.0044248 k( 91) = ( 0.1341463 0.1341463 0.0000000), wk = 0.0044248 k( 92) = ( 0.1219512 0.1219512 0.0000000), wk = 0.0044248 k( 93) = ( 0.1097561 0.1097561 0.0000000), wk = 0.0044248 k( 94) = ( 0.0975610 0.0975610 0.0000000), wk = 0.0044248 k( 95) = ( 0.0853658 0.0853658 -0.0000000), wk = 0.0044248 k( 96) = ( 0.0731707 0.0731707 -0.0000000), wk = 0.0044248 k( 97) = ( 0.0609756 0.0609756 0.0000000), wk = 0.0044248 k( 98) = ( 0.0487805 0.0487805 0.0000000), wk = 0.0044248 k( 99) = ( 0.0365854 0.0365854 -0.0000000), wk = 0.0044248 k( 100) = ( 0.0243902 0.0243902 0.0000000), wk = 0.0044248 k( 101) = ( 0.0121951 0.0121951 0.0000000), wk = 0.0044248 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 104) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0044248 k( 105) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0044248 k( 106) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0044248 k( 107) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0044248 k( 108) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0044248 k( 109) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0044248 k( 110) = ( 0.0686275 0.0686275 0.0686275), wk = 0.0044248 k( 111) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0044248 k( 112) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0044248 k( 113) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0044248 k( 114) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0044248 k( 115) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0044248 k( 116) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0044248 k( 117) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0044248 k( 118) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0044248 k( 119) = ( 0.1568627 0.1568627 0.1568627), wk = 0.0044248 k( 120) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0044248 k( 121) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0044248 k( 122) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0044248 k( 123) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0044248 k( 124) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0044248 k( 125) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0044248 k( 126) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0044248 k( 127) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0044248 k( 128) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0044248 k( 129) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0044248 k( 130) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0044248 k( 131) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0044248 k( 132) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0044248 k( 133) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0044248 k( 134) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0044248 k( 135) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0044248 k( 136) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0044248 k( 137) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0044248 k( 138) = ( 0.3431373 0.3431373 0.3431373), wk = 0.0044248 k( 139) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0044248 k( 140) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0044248 k( 141) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0044248 k( 142) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0044248 k( 143) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0044248 k( 144) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0044248 k( 145) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0044248 k( 146) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0044248 k( 147) = ( 0.4313726 0.4313726 0.4313726), wk = 0.0044248 k( 148) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0044248 k( 149) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0044248 k( 150) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0044248 k( 151) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0044248 k( 152) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0044248 k( 153) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0044248 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 155) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 156) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044248 k( 157) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044248 k( 158) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044248 k( 159) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044248 k( 160) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044248 k( 161) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044248 k( 162) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044248 k( 163) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044248 k( 164) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044248 k( 165) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044248 k( 166) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044248 k( 167) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044248 k( 168) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044248 k( 169) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044248 k( 170) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044248 k( 171) = ( 0.3048781 0.5000000 0.3048781), wk = 0.0044248 k( 172) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044248 k( 173) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044248 k( 174) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044248 k( 175) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044248 k( 176) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044248 k( 177) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044248 k( 178) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044248 k( 179) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044248 k( 180) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044248 k( 181) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044248 k( 182) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044248 k( 183) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044248 k( 184) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044248 k( 185) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044248 k( 186) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044248 k( 187) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044248 k( 188) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044248 k( 189) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044248 k( 190) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044248 k( 191) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044248 k( 192) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044248 k( 193) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044248 k( 194) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044248 k( 195) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044248 k( 196) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044248 k( 197) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044248 k( 198) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044248 k( 199) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044248 k( 200) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044248 k( 201) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044248 k( 202) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044248 k( 203) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044248 k( 204) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044248 k( 205) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044248 k( 206) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044248 k( 207) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044248 k( 208) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044248 k( 209) = ( 0.5000000 0.5000000 0.2068966), wk = 0.0044248 k( 210) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044248 k( 211) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044248 k( 212) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044248 k( 213) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044248 k( 214) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044248 k( 215) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044248 k( 216) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044248 k( 217) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044248 k( 218) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044248 k( 219) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044248 k( 220) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044248 k( 221) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044248 k( 222) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044248 k( 223) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044248 k( 224) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044248 k( 225) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044248 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 Dense grid: 105399 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 42691 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 300, 28) NL pseudopotentials 0.13 Mb ( 150, 56) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2929) G-vector shells 0.00 Mb ( 571) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 300, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 56, 2, 28) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./N2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.0 secs Computing kpt #: 2 total cpu time spent up to now is 1.2 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 1.9 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.6 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.1 secs Computing kpt #: 14 total cpu time spent up to now is 4.3 secs Computing kpt #: 15 total cpu time spent up to now is 4.6 secs Computing kpt #: 16 total cpu time spent up to now is 4.8 secs Computing kpt #: 17 total cpu time spent up to now is 5.1 secs Computing kpt #: 18 total cpu time spent up to now is 5.3 secs Computing kpt #: 19 total cpu time spent up to now is 5.6 secs Computing kpt #: 20 total cpu time spent up to now is 5.8 secs Computing kpt #: 21 total cpu time spent up to now is 6.0 secs Computing kpt #: 22 total cpu time spent up to now is 6.3 secs Computing kpt #: 23 total cpu time spent up to now is 6.5 secs Computing kpt #: 24 total cpu time spent up to now is 6.8 secs Computing kpt #: 25 total cpu time spent up to now is 7.0 secs Computing kpt #: 26 total cpu time spent up to now is 7.2 secs Computing kpt #: 27 total cpu time spent up to now is 7.5 secs Computing kpt #: 28 total cpu time spent up to now is 7.7 secs Computing kpt #: 29 total cpu time spent up to now is 8.0 secs Computing kpt #: 30 total cpu time spent up to now is 8.2 secs Computing kpt #: 31 total cpu time spent up to now is 8.5 secs Computing kpt #: 32 total cpu time spent up to now is 8.9 secs Computing kpt #: 33 total cpu time spent up to now is 9.2 secs Computing kpt #: 34 total cpu time spent up to now is 9.4 secs Computing kpt #: 35 total cpu time spent up to now is 9.6 secs Computing kpt #: 36 total cpu time spent up to now is 9.9 secs Computing kpt #: 37 total cpu time spent up to now is 10.2 secs Computing kpt #: 38 total cpu time spent up to now is 10.4 secs Computing kpt #: 39 total cpu time spent up to now is 10.6 secs Computing kpt #: 40 total cpu time spent up to now is 10.9 secs Computing kpt #: 41 total cpu time spent up to now is 11.1 secs Computing kpt #: 42 total cpu time spent up to now is 11.3 secs Computing kpt #: 43 total cpu time spent up to now is 11.6 secs Computing kpt #: 44 total cpu time spent up to now is 11.8 secs Computing kpt #: 45 total cpu time spent up to now is 12.1 secs Computing kpt #: 46 total cpu time spent up to now is 12.3 secs Computing kpt #: 47 total cpu time spent up to now is 12.5 secs Computing kpt #: 48 total cpu time spent up to now is 12.8 secs Computing kpt #: 49 total cpu time spent up to now is 13.1 secs Computing kpt #: 50 total cpu time spent up to now is 13.3 secs Computing kpt #: 51 total cpu time spent up to now is 13.6 secs Computing kpt #: 52 total cpu time spent up to now is 13.8 secs Computing kpt #: 53 total cpu time spent up to now is 14.0 secs Computing kpt #: 54 total cpu time spent up to now is 14.3 secs Computing kpt #: 55 total cpu time spent up to now is 14.5 secs Computing kpt #: 56 total cpu time spent up to now is 14.7 secs Computing kpt #: 57 total cpu time spent up to now is 15.0 secs Computing kpt #: 58 total cpu time spent up to now is 15.2 secs Computing kpt #: 59 total cpu time spent up to now is 15.4 secs Computing kpt #: 60 total cpu time spent up to now is 15.6 secs Computing kpt #: 61 total cpu time spent up to now is 15.9 secs Computing kpt #: 62 total cpu time spent up to now is 16.1 secs Computing kpt #: 63 total cpu time spent up to now is 16.4 secs Computing kpt #: 64 total cpu time spent up to now is 16.6 secs Computing kpt #: 65 total cpu time spent up to now is 16.8 secs Computing kpt #: 66 total cpu time spent up to now is 17.1 secs Computing kpt #: 67 total cpu time spent up to now is 17.3 secs Computing kpt #: 68 total cpu time spent up to now is 17.5 secs Computing kpt #: 69 total cpu time spent up to now is 17.8 secs Computing kpt #: 70 total cpu time spent up to now is 18.1 secs Computing kpt #: 71 total cpu time spent up to now is 18.3 secs Computing kpt #: 72 total cpu time spent up to now is 18.6 secs Computing kpt #: 73 total cpu time spent up to now is 18.9 secs Computing kpt #: 74 total cpu time spent up to now is 19.1 secs Computing kpt #: 75 total cpu time spent up to now is 19.3 secs Computing kpt #: 76 total cpu time spent up to now is 19.6 secs Computing kpt #: 77 total cpu time spent up to now is 19.8 secs Computing kpt #: 78 total cpu time spent up to now is 20.1 secs Computing kpt #: 79 total cpu time spent up to now is 20.3 secs Computing kpt #: 80 total cpu time spent up to now is 20.6 secs Computing kpt #: 81 total cpu time spent up to now is 20.8 secs Computing kpt #: 82 total cpu time spent up to now is 21.1 secs Computing kpt #: 83 total cpu time spent up to now is 21.3 secs Computing kpt #: 84 total cpu time spent up to now is 21.6 secs Computing kpt #: 85 total cpu time spent up to now is 21.8 secs Computing kpt #: 86 total cpu time spent up to now is 22.1 secs Computing kpt #: 87 total cpu time spent up to now is 22.4 secs Computing kpt #: 88 total cpu time spent up to now is 22.6 secs Computing kpt #: 89 total cpu time spent up to now is 22.9 secs Computing kpt #: 90 total cpu time spent up to now is 23.2 secs Computing kpt #: 91 total cpu time spent up to now is 23.4 secs Computing kpt #: 92 total cpu time spent up to now is 23.7 secs Computing kpt #: 93 total cpu time spent up to now is 24.0 secs Computing kpt #: 94 total cpu time spent up to now is 24.3 secs Computing kpt #: 95 total cpu time spent up to now is 24.5 secs Computing kpt #: 96 total cpu time spent up to now is 24.8 secs Computing kpt #: 97 total cpu time spent up to now is 25.0 secs Computing kpt #: 98 total cpu time spent up to now is 25.3 secs Computing kpt #: 99 total cpu time spent up to now is 25.5 secs Computing kpt #: 100 total cpu time spent up to now is 25.8 secs Computing kpt #: 101 total cpu time spent up to now is 26.1 secs Computing kpt #: 102 total cpu time spent up to now is 26.3 secs Computing kpt #: 103 total cpu time spent up to now is 26.6 secs Computing kpt #: 104 total cpu time spent up to now is 26.9 secs Computing kpt #: 105 total cpu time spent up to now is 27.1 secs Computing kpt #: 106 total cpu time spent up to now is 27.4 secs Computing kpt #: 107 total cpu time spent up to now is 27.6 secs Computing kpt #: 108 total cpu time spent up to now is 27.9 secs Computing kpt #: 109 total cpu time spent up to now is 28.2 secs Computing kpt #: 110 total cpu time spent up to now is 28.4 secs Computing kpt #: 111 total cpu time spent up to now is 28.6 secs Computing kpt #: 112 total cpu time spent up to now is 28.9 secs Computing kpt #: 113 total cpu time spent up to now is 29.1 secs Computing kpt #: 114 total cpu time spent up to now is 29.4 secs Computing kpt #: 115 total cpu time spent up to now is 29.7 secs Computing kpt #: 116 total cpu time spent up to now is 29.9 secs Computing kpt #: 117 total cpu time spent up to now is 30.1 secs Computing kpt #: 118 total cpu time spent up to now is 30.4 secs Computing kpt #: 119 total cpu time spent up to now is 30.6 secs Computing kpt #: 120 total cpu time spent up to now is 30.9 secs Computing kpt #: 121 total cpu time spent up to now is 31.2 secs Computing kpt #: 122 total cpu time spent up to now is 31.4 secs Computing kpt #: 123 total cpu time spent up to now is 31.7 secs Computing kpt #: 124 total cpu time spent up to now is 32.0 secs Computing kpt #: 125 total cpu time spent up to now is 32.2 secs Computing kpt #: 126 total cpu time spent up to now is 32.4 secs Computing kpt #: 127 total cpu time spent up to now is 32.7 secs Computing kpt #: 128 total cpu time spent up to now is 33.0 secs Computing kpt #: 129 total cpu time spent up to now is 33.2 secs Computing kpt #: 130 total cpu time spent up to now is 33.5 secs Computing kpt #: 131 total cpu time spent up to now is 33.7 secs Computing kpt #: 132 total cpu time spent up to now is 34.0 secs Computing kpt #: 133 total cpu time spent up to now is 34.2 secs Computing kpt #: 134 total cpu time spent up to now is 34.4 secs Computing kpt #: 135 total cpu time spent up to now is 34.7 secs Computing kpt #: 136 total cpu time spent up to now is 34.9 secs Computing kpt #: 137 total cpu time spent up to now is 35.1 secs Computing kpt #: 138 total cpu time spent up to now is 35.4 secs Computing kpt #: 139 total cpu time spent up to now is 35.7 secs Computing kpt #: 140 total cpu time spent up to now is 35.9 secs Computing kpt #: 141 total cpu time spent up to now is 36.1 secs Computing kpt #: 142 total cpu time spent up to now is 36.4 secs Computing kpt #: 143 total cpu time spent up to now is 36.6 secs Computing kpt #: 144 total cpu time spent up to now is 36.9 secs Computing kpt #: 145 total cpu time spent up to now is 37.1 secs Computing kpt #: 146 total cpu time spent up to now is 37.3 secs Computing kpt #: 147 total cpu time spent up to now is 37.6 secs Computing kpt #: 148 total cpu time spent up to now is 37.8 secs Computing kpt #: 149 total cpu time spent up to now is 38.1 secs Computing kpt #: 150 total cpu time spent up to now is 38.4 secs Computing kpt #: 151 total cpu time spent up to now is 38.7 secs Computing kpt #: 152 total cpu time spent up to now is 39.0 secs Computing kpt #: 153 total cpu time spent up to now is 39.2 secs Computing kpt #: 154 total cpu time spent up to now is 39.4 secs Computing kpt #: 155 total cpu time spent up to now is 39.7 secs Computing kpt #: 156 total cpu time spent up to now is 40.0 secs Computing kpt #: 157 total cpu time spent up to now is 40.3 secs Computing kpt #: 158 total cpu time spent up to now is 40.5 secs Computing kpt #: 159 total cpu time spent up to now is 40.8 secs Computing kpt #: 160 total cpu time spent up to now is 41.1 secs Computing kpt #: 161 total cpu time spent up to now is 41.3 secs Computing kpt #: 162 total cpu time spent up to now is 41.5 secs Computing kpt #: 163 total cpu time spent up to now is 41.8 secs Computing kpt #: 164 total cpu time spent up to now is 42.1 secs Computing kpt #: 165 total cpu time spent up to now is 42.3 secs Computing kpt #: 166 total cpu time spent up to now is 42.6 secs Computing kpt #: 167 total cpu time spent up to now is 42.9 secs Computing kpt #: 168 total cpu time spent up to now is 43.1 secs Computing kpt #: 169 total cpu time spent up to now is 43.4 secs Computing kpt #: 170 total cpu time spent up to now is 43.6 secs Computing kpt #: 171 total cpu time spent up to now is 43.9 secs Computing kpt #: 172 total cpu time spent up to now is 44.1 secs Computing kpt #: 173 total cpu time spent up to now is 44.4 secs Computing kpt #: 174 total cpu time spent up to now is 44.6 secs Computing kpt #: 175 total cpu time spent up to now is 44.9 secs Computing kpt #: 176 total cpu time spent up to now is 45.1 secs Computing kpt #: 177 total cpu time spent up to now is 45.4 secs Computing kpt #: 178 total cpu time spent up to now is 45.6 secs Computing kpt #: 179 total cpu time spent up to now is 45.9 secs Computing kpt #: 180 total cpu time spent up to now is 46.1 secs Computing kpt #: 181 total cpu time spent up to now is 46.4 secs Computing kpt #: 182 total cpu time spent up to now is 46.7 secs Computing kpt #: 183 total cpu time spent up to now is 46.9 secs Computing kpt #: 184 total cpu time spent up to now is 47.2 secs Computing kpt #: 185 total cpu time spent up to now is 47.4 secs Computing kpt #: 186 total cpu time spent up to now is 47.6 secs Computing kpt #: 187 total cpu time spent up to now is 47.9 secs Computing kpt #: 188 total cpu time spent up to now is 48.1 secs Computing kpt #: 189 total cpu time spent up to now is 48.4 secs Computing kpt #: 190 total cpu time spent up to now is 48.6 secs Computing kpt #: 191 total cpu time spent up to now is 48.9 secs Computing kpt #: 192 total cpu time spent up to now is 49.1 secs Computing kpt #: 193 total cpu time spent up to now is 49.4 secs Computing kpt #: 194 total cpu time spent up to now is 49.7 secs Computing kpt #: 195 total cpu time spent up to now is 50.0 secs Computing kpt #: 196 total cpu time spent up to now is 50.3 secs Computing kpt #: 197 total cpu time spent up to now is 50.5 secs Computing kpt #: 198 total cpu time spent up to now is 50.8 secs Computing kpt #: 199 total cpu time spent up to now is 51.0 secs Computing kpt #: 200 total cpu time spent up to now is 51.3 secs Computing kpt #: 201 total cpu time spent up to now is 51.5 secs Computing kpt #: 202 total cpu time spent up to now is 51.8 secs Computing kpt #: 203 total cpu time spent up to now is 52.1 secs Computing kpt #: 204 total cpu time spent up to now is 52.3 secs Computing kpt #: 205 total cpu time spent up to now is 52.6 secs Computing kpt #: 206 total cpu time spent up to now is 52.8 secs Computing kpt #: 207 total cpu time spent up to now is 53.0 secs Computing kpt #: 208 total cpu time spent up to now is 53.3 secs Computing kpt #: 209 total cpu time spent up to now is 53.5 secs Computing kpt #: 210 total cpu time spent up to now is 53.8 secs Computing kpt #: 211 total cpu time spent up to now is 54.0 secs Computing kpt #: 212 total cpu time spent up to now is 54.3 secs Computing kpt #: 213 total cpu time spent up to now is 54.6 secs Computing kpt #: 214 total cpu time spent up to now is 55.0 secs Computing kpt #: 215 total cpu time spent up to now is 55.2 secs Computing kpt #: 216 total cpu time spent up to now is 55.4 secs Computing kpt #: 217 total cpu time spent up to now is 55.8 secs Computing kpt #: 218 total cpu time spent up to now is 56.1 secs Computing kpt #: 219 total cpu time spent up to now is 56.4 secs Computing kpt #: 220 total cpu time spent up to now is 56.7 secs Computing kpt #: 221 total cpu time spent up to now is 57.0 secs Computing kpt #: 222 total cpu time spent up to now is 57.4 secs Computing kpt #: 223 total cpu time spent up to now is 57.6 secs Computing kpt #: 224 total cpu time spent up to now is 57.9 secs Computing kpt #: 225 total cpu time spent up to now is 58.3 secs Computing kpt #: 226 total cpu time spent up to now is 58.5 secs ethr = 5.00E-08, avg # of iterations = 9.9 total cpu time spent up to now is 58.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5377 PWs) bands (ev): -16.5341 -16.5341 -16.2596 -16.2596 -16.2596 -16.2596 -16.2596 -16.2596 -5.2886 -5.2886 -5.2881 -5.2881 -5.2881 -5.2881 -4.7423 -4.7423 -4.7423 -4.7423 -4.7412 -4.7412 -4.6961 -4.6961 -4.6961 -4.6961 -4.6412 -4.6412 -4.4210 -4.4210 k = 0.0000 0.0172-0.0000 ( 5377 PWs) bands (ev): -16.5339 -16.5339 -16.2616 -16.2616 -16.2596 -16.2596 -16.2578 -16.2578 -5.2903 -5.2899 -5.2880 -5.2880 -5.2858 -5.2855 -4.7505 -4.7497 -4.7428 -4.7424 -4.7346 -4.7337 -4.6967 -4.6964 -4.6951 -4.6949 -4.6414 -4.6412 -4.4214 -4.4214 k = 0.0000 0.0345-0.0000 ( 5361 PWs) bands (ev): -16.5334 -16.5334 -16.2638 -16.2638 -16.2595 -16.2595 -16.2562 -16.2562 -5.2912 -5.2908 -5.2871 -5.2871 -5.2823 -5.2820 -4.7591 -4.7584 -4.7447 -4.7440 -4.7273 -4.7265 -4.6970 -4.6963 -4.6935 -4.6931 -4.6417 -4.6413 -4.4225 -4.4225 k = 0.0000 0.0517-0.0000 ( 5365 PWs) bands (ev): -16.5324 -16.5324 -16.2662 -16.2662 -16.2594 -16.2594 -16.2547 -16.2547 -5.2913 -5.2910 -5.2857 -5.2857 -5.2780 -5.2777 -4.7682 -4.7675 -4.7478 -4.7467 -4.7206 -4.7199 -4.6970 -4.6960 -4.6913 -4.6907 -4.6423 -4.6416 -4.4247 -4.4246 k = 0.0000 0.0690-0.0000 ( 5357 PWs) bands (ev): -16.5311 -16.5311 -16.2689 -16.2689 -16.2593 -16.2593 -16.2535 -16.2535 -5.2906 -5.2902 -5.2836 -5.2836 -5.2729 -5.2726 -4.7778 -4.7771 -4.7517 -4.7504 -4.7144 -4.7138 -4.6968 -4.6953 -4.6886 -4.6879 -4.6429 -4.6420 -4.4281 -4.4279 k = 0.0000 0.0862-0.0000 ( 5353 PWs) bands (ev): -16.5295 -16.5295 -16.2718 -16.2718 -16.2592 -16.2592 -16.2524 -16.2524 -5.2890 -5.2886 -5.2810 -5.2810 -5.2670 -5.2667 -4.7877 -4.7870 -4.7564 -4.7550 -4.7087 -4.7083 -4.6964 -4.6945 -4.6856 -4.6847 -4.6436 -4.6424 -4.4330 -4.4330 k = 0.0000 0.1034-0.0000 ( 5353 PWs) bands (ev): -16.5275 -16.5275 -16.2749 -16.2749 -16.2590 -16.2590 -16.2514 -16.2514 -5.2866 -5.2862 -5.2779 -5.2778 -5.2603 -5.2600 -4.7980 -4.7974 -4.7619 -4.7603 -4.7035 -4.7035 -4.6961 -4.6934 -4.6823 -4.6812 -4.6445 -4.6429 -4.4396 -4.4395 k = 0.0000 0.1207-0.0000 ( 5345 PWs) bands (ev): -16.5251 -16.5251 -16.2783 -16.2783 -16.2588 -16.2588 -16.2505 -16.2505 -5.2834 -5.2830 -5.2742 -5.2740 -5.2529 -5.2525 -4.8087 -4.8080 -4.7679 -4.7662 -4.6996 -4.6987 -4.6956 -4.6919 -4.6789 -4.6773 -4.6453 -4.6432 -4.4480 -4.4478 k = 0.0000 0.1379-0.0000 ( 5337 PWs) bands (ev): -16.5224 -16.5224 -16.2820 -16.2820 -16.2585 -16.2585 -16.2498 -16.2498 -5.2793 -5.2789 -5.2699 -5.2698 -5.2446 -5.2442 -4.8197 -4.8190 -4.7747 -4.7728 -4.6968 -4.6953 -4.6944 -4.6898 -4.6754 -4.6733 -4.6461 -4.6434 -4.4578 -4.4577 k = 0.0000 0.1552-0.0000 ( 5337 PWs) bands (ev): -16.5194 -16.5194 -16.2859 -16.2859 -16.2583 -16.2583 -16.2492 -16.2492 -5.2745 -5.2741 -5.2651 -5.2649 -5.2356 -5.2352 -4.8309 -4.8302 -4.7821 -4.7802 -4.6950 -4.6950 -4.6907 -4.6873 -4.6719 -4.6690 -4.6469 -4.6434 -4.4689 -4.4688 k = 0.0000 0.1724-0.0000 ( 5338 PWs) bands (ev): -16.5160 -16.5160 -16.2900 -16.2900 -16.2580 -16.2580 -16.2487 -16.2487 -5.2689 -5.2685 -5.2598 -5.2596 -5.2258 -5.2254 -4.8424 -4.8418 -4.7901 -4.7881 -4.6947 -4.6940 -4.6874 -4.6848 -4.6686 -4.6647 -4.6477 -4.6430 -4.4811 -4.4810 k = 0.0000 0.1897-0.0000 ( 5326 PWs) bands (ev): -16.5123 -16.5123 -16.2944 -16.2944 -16.2577 -16.2577 -16.2483 -16.2483 -5.2624 -5.2620 -5.2540 -5.2538 -5.2152 -5.2148 -4.8541 -4.8534 -4.7988 -4.7967 -4.6946 -4.6934 -4.6846 -4.6824 -4.6658 -4.6603 -4.6483 -4.6421 -4.4939 -4.4938 k = 0.0000 0.2069-0.0000 ( 5334 PWs) bands (ev): -16.5083 -16.5083 -16.2991 -16.2991 -16.2573 -16.2573 -16.2479 -16.2479 -5.2552 -5.2548 -5.2477 -5.2474 -5.2040 -5.2036 -4.8661 -4.8654 -4.8081 -4.8060 -4.6947 -4.6931 -4.6824 -4.6805 -4.6639 -4.6568 -4.6484 -4.6405 -4.5071 -4.5070 k = 0.0000 0.2241-0.0000 ( 5310 PWs) bands (ev): -16.5040 -16.5040 -16.3040 -16.3040 -16.2570 -16.2570 -16.2477 -16.2477 -5.2473 -5.2468 -5.2409 -5.2405 -5.1920 -5.1915 -4.8781 -4.8774 -4.8180 -4.8159 -4.6947 -4.6929 -4.6806 -4.6789 -4.6632 -4.6557 -4.6463 -4.6379 -4.5200 -4.5200 k = 0.0000 0.2414-0.0000 ( 5310 PWs) bands (ev): -16.4994 -16.4994 -16.3092 -16.3092 -16.2566 -16.2566 -16.2475 -16.2475 -5.2386 -5.2381 -5.2337 -5.2332 -5.1793 -5.1788 -4.8903 -4.8896 -4.8285 -4.8264 -4.6950 -4.6931 -4.6793 -4.6777 -4.6645 -4.6579 -4.6420 -4.6345 -4.5324 -4.5323 k = 0.0000 0.2586-0.0000 ( 5298 PWs) bands (ev): -16.4945 -16.4945 -16.3145 -16.3145 -16.2562 -16.2562 -16.2473 -16.2473 -5.2293 -5.2289 -5.2260 -5.2254 -5.1659 -5.1654 -4.9026 -4.9018 -4.8396 -4.8374 -4.6954 -4.6934 -4.6784 -4.6769 -4.6680 -4.6623 -4.6367 -4.6301 -4.5435 -4.5432 k = 0.0000 0.2759-0.0000 ( 5294 PWs) bands (ev): -16.4894 -16.4894 -16.3201 -16.3201 -16.2558 -16.2558 -16.2473 -16.2473 -5.2194 -5.2192 -5.2178 -5.2168 -5.1520 -5.1514 -4.9150 -4.9142 -4.8513 -4.8490 -4.6958 -4.6938 -4.6779 -4.6766 -4.6741 -4.6692 -4.6311 -4.6252 -4.5527 -4.5521 k = 0.0000 0.2931-0.0000 ( 5302 PWs) bands (ev): -16.4840 -16.4840 -16.3259 -16.3259 -16.2553 -16.2553 -16.2472 -16.2472 -5.2099 -5.2098 -5.2082 -5.2069 -5.1374 -5.1367 -4.9274 -4.9266 -4.8635 -4.8612 -4.6963 -4.6946 -4.6833 -4.6794 -4.6777 -4.6760 -4.6253 -4.6199 -4.5594 -4.5584 k = 0.0000 0.3103-0.0000 ( 5326 PWs) bands (ev): -16.4784 -16.4784 -16.3319 -16.3319 -16.2549 -16.2549 -16.2473 -16.2473 -5.2009 -5.2007 -5.1971 -5.1959 -5.1222 -5.1214 -4.9399 -4.9390 -4.8763 -4.8740 -4.6983 -4.6975 -4.6938 -4.6893 -4.6780 -4.6766 -4.6193 -4.6142 -4.5635 -4.5622 k = 0.0000 0.3276-0.0000 ( 5322 PWs) bands (ev): -16.4725 -16.4725 -16.3381 -16.3381 -16.2545 -16.2545 -16.2474 -16.2474 -5.1918 -5.1914 -5.1853 -5.1840 -5.1065 -5.1055 -4.9522 -4.9513 -4.8896 -4.8871 -4.7110 -4.7093 -4.6961 -4.6930 -4.6785 -4.6771 -4.6131 -4.6082 -4.5652 -4.5636 k = 0.0000 0.3448-0.0000 ( 5330 PWs) bands (ev): -16.4665 -16.4665 -16.3444 -16.3444 -16.2540 -16.2540 -16.2475 -16.2475 -5.1823 -5.1818 -5.1730 -5.1716 -5.0903 -5.0891 -4.9643 -4.9635 -4.9033 -4.9008 -4.7276 -4.7259 -4.6964 -4.6937 -4.6793 -4.6779 -4.6067 -4.6019 -4.5650 -4.5631 k = 0.0000 0.3621-0.0000 ( 5334 PWs) bands (ev): -16.4603 -16.4603 -16.3509 -16.3509 -16.2535 -16.2535 -16.2476 -16.2476 -5.1725 -5.1719 -5.1603 -5.1587 -5.0739 -5.0723 -4.9760 -4.9754 -4.9173 -4.9147 -4.7460 -4.7444 -4.6964 -4.6939 -4.6803 -4.6789 -4.6001 -4.5954 -4.5633 -4.5610 k = 0.0000 0.3793-0.0000 ( 5326 PWs) bands (ev): -16.4539 -16.4539 -16.3575 -16.3575 -16.2531 -16.2531 -16.2478 -16.2478 -5.1625 -5.1617 -5.1472 -5.1453 -5.0577 -5.0553 -4.9868 -4.9867 -4.9317 -4.9290 -4.7655 -4.7640 -4.6963 -4.6939 -4.6814 -4.6799 -4.5933 -4.5887 -4.5603 -4.5579 k = 0.0000 0.3966-0.0000 ( 5338 PWs) bands (ev): -16.4474 -16.4474 -16.3643 -16.3643 -16.2526 -16.2526 -16.2481 -16.2481 -5.1523 -5.1513 -5.1340 -5.1316 -5.0432 -5.0391 -4.9964 -4.9954 -4.9463 -4.9435 -4.7859 -4.7846 -4.6960 -4.6938 -4.6827 -4.6812 -4.5865 -4.5819 -4.5566 -4.5539 k = 0.0000 0.4138-0.0000 ( 5338 PWs) bands (ev): -16.4407 -16.4407 -16.3711 -16.3711 -16.2522 -16.2522 -16.2483 -16.2483 -5.1419 -5.1407 -5.1208 -5.1177 -5.0348 -5.0277 -5.0003 -4.9969 -4.9612 -4.9581 -4.8068 -4.8055 -4.6955 -4.6934 -4.6840 -4.6825 -4.5795 -4.5750 -4.5521 -4.5493 k = 0.0000 0.4310-0.0000 ( 5330 PWs) bands (ev): -16.4339 -16.4339 -16.3780 -16.3780 -16.2517 -16.2517 -16.2486 -16.2486 -5.1314 -5.1299 -5.1080 -5.1037 -5.0372 -5.0289 -4.9903 -4.9870 -4.9762 -4.9728 -4.8279 -4.8266 -4.6949 -4.6928 -4.6854 -4.6838 -4.5725 -4.5679 -4.5472 -4.5442 k = 0.0000 0.4483-0.0000 ( 5338 PWs) bands (ev): -16.4271 -16.4271 -16.3850 -16.3850 -16.2513 -16.2513 -16.2490 -16.2490 -5.1209 -5.1190 -5.0966 -5.0905 -5.0445 -5.0352 -4.9915 -4.9878 -4.9727 -4.9703 -4.8492 -4.8480 -4.6941 -4.6921 -4.6869 -4.6853 -4.5654 -4.5609 -4.5418 -4.5388 k = 0.0000 0.4655-0.0000 ( 5334 PWs) bands (ev): -16.4201 -16.4201 -16.3920 -16.3920 -16.2509 -16.2509 -16.2493 -16.2493 -5.1106 -5.1080 -5.0888 -5.0803 -5.0503 -5.0392 -5.0066 -5.0021 -4.9535 -4.9516 -4.8705 -4.8693 -4.6932 -4.6912 -4.6883 -4.6866 -4.5582 -4.5538 -4.5361 -4.5335 k = 0.0000 0.4828-0.0000 ( 5342 PWs) bands (ev): -16.4131 -16.4131 -16.3991 -16.3991 -16.2504 -16.2504 -16.2497 -16.2497 -5.1009 -5.0973 -5.0875 -5.0796 -5.0470 -5.0368 -5.0214 -5.0158 -4.9334 -4.9318 -4.8917 -4.8904 -4.6921 -4.6902 -4.6896 -4.6879 -4.5511 -4.5467 -4.5369 -4.5331 k = 0.0000 0.5000-0.0000 ( 5358 PWs) bands (ev): -16.4061 -16.4061 -16.4061 -16.4061 -16.2500 -16.2500 -16.2500 -16.2500 -5.0926 -5.0926 -5.0872 -5.0872 -5.0355 -5.0355 -5.0280 -5.0280 -4.9128 -4.9128 -4.9113 -4.9113 -4.6910 -4.6910 -4.6892 -4.6892 -4.5440 -4.5439 -4.5397 -4.5395 k = 0.0000 0.5000-0.0000 ( 5358 PWs) bands (ev): -16.4061 -16.4061 -16.4061 -16.4061 -16.2500 -16.2500 -16.2500 -16.2500 -5.0926 -5.0926 -5.0872 -5.0872 -5.0355 -5.0355 -5.0280 -5.0280 -4.9128 -4.9128 -4.9113 -4.9113 -4.6910 -4.6910 -4.6892 -4.6892 -4.5440 -4.5440 -4.5397 -4.5397 k = 0.0172 0.5000-0.0000 ( 5350 PWs) bands (ev): -16.4060 -16.4060 -16.4060 -16.4060 -16.2501 -16.2501 -16.2501 -16.2501 -5.0931 -5.0931 -5.0875 -5.0875 -5.0354 -5.0354 -5.0277 -5.0277 -4.9134 -4.9134 -4.9119 -4.9119 -4.6905 -4.6905 -4.6886 -4.6886 -4.5448 -4.5448 -4.5389 -4.5389 k = 0.0345 0.5000-0.0000 ( 5330 PWs) bands (ev): -16.4057 -16.4057 -16.4057 -16.4057 -16.2504 -16.2504 -16.2504 -16.2504 -5.0947 -5.0947 -5.0884 -5.0884 -5.0351 -5.0351 -5.0267 -5.0267 -4.9152 -4.9152 -4.9136 -4.9136 -4.6889 -4.6889 -4.6869 -4.6869 -4.5464 -4.5464 -4.5375 -4.5375 k = 0.0517 0.5000-0.0000 ( 5334 PWs) bands (ev): -16.4052 -16.4052 -16.4052 -16.4052 -16.2508 -16.2508 -16.2508 -16.2508 -5.0972 -5.0972 -5.0901 -5.0901 -5.0344 -5.0344 -5.0252 -5.0252 -4.9181 -4.9181 -4.9165 -4.9165 -4.6865 -4.6865 -4.6842 -4.6842 -4.5482 -4.5481 -4.5370 -4.5369 k = 0.0690 0.5000-0.0000 ( 5330 PWs) bands (ev): -16.4046 -16.4046 -16.4046 -16.4046 -16.2515 -16.2515 -16.2515 -16.2515 -5.1004 -5.1004 -5.0927 -5.0927 -5.0332 -5.0332 -5.0233 -5.0233 -4.9222 -4.9222 -4.9204 -4.9204 -4.6832 -4.6832 -4.6806 -4.6806 -4.5501 -4.5501 -4.5379 -4.5378 k = 0.0862 0.5000-0.0000 ( 5334 PWs) bands (ev): -16.4037 -16.4037 -16.4037 -16.4037 -16.2523 -16.2523 -16.2523 -16.2523 -5.1043 -5.1043 -5.0961 -5.0961 -5.0314 -5.0314 -5.0210 -5.0210 -4.9272 -4.9272 -4.9252 -4.9252 -4.6791 -4.6791 -4.6762 -4.6762 -4.5522 -4.5522 -4.5399 -4.5399 k = 0.1034 0.5000-0.0000 ( 5338 PWs) bands (ev): -16.4027 -16.4027 -16.4027 -16.4027 -16.2532 -16.2532 -16.2532 -16.2532 -5.1087 -5.1087 -5.1004 -5.1004 -5.0291 -5.0291 -5.0185 -5.0185 -4.9330 -4.9330 -4.9308 -4.9308 -4.6745 -4.6745 -4.6712 -4.6712 -4.5543 -4.5543 -4.5425 -4.5425 k = 0.1207 0.5000-0.0000 ( 5342 PWs) bands (ev): -16.4015 -16.4015 -16.4015 -16.4015 -16.2544 -16.2544 -16.2544 -16.2544 -5.1135 -5.1135 -5.1052 -5.1052 -5.0262 -5.0262 -5.0158 -5.0158 -4.9395 -4.9395 -4.9371 -4.9371 -4.6694 -4.6694 -4.6657 -4.6657 -4.5565 -4.5565 -4.5454 -4.5454 k = 0.1379 0.5000-0.0000 ( 5334 PWs) bands (ev): -16.4002 -16.4002 -16.4002 -16.4002 -16.2556 -16.2556 -16.2556 -16.2556 -5.1186 -5.1186 -5.1105 -5.1105 -5.0230 -5.0230 -5.0129 -5.0129 -4.9465 -4.9465 -4.9436 -4.9436 -4.6642 -4.6642 -4.6600 -4.6600 -4.5587 -4.5586 -4.5483 -4.5483 k = 0.1552 0.5000-0.0000 ( 5332 PWs) bands (ev): -16.3986 -16.3986 -16.3986 -16.3986 -16.2571 -16.2571 -16.2571 -16.2571 -5.1240 -5.1240 -5.1162 -5.1162 -5.0196 -5.0196 -5.0101 -5.0101 -4.9538 -4.9538 -4.9503 -4.9503 -4.6591 -4.6591 -4.6545 -4.6545 -4.5606 -4.5606 -4.5512 -4.5512 k = 0.1724 0.5000-0.0000 ( 5324 PWs) bands (ev): -16.3970 -16.3970 -16.3970 -16.3970 -16.2587 -16.2587 -16.2587 -16.2587 -5.1295 -5.1295 -5.1221 -5.1221 -5.0163 -5.0163 -5.0077 -5.0077 -4.9609 -4.9609 -4.9566 -4.9566 -4.6544 -4.6544 -4.6493 -4.6493 -4.5622 -4.5622 -4.5537 -4.5536 k = 0.1897 0.5000-0.0000 ( 5336 PWs) bands (ev): -16.3951 -16.3951 -16.3951 -16.3951 -16.2604 -16.2604 -16.2604 -16.2604 -5.1351 -5.1351 -5.1281 -5.1281 -5.0137 -5.0137 -5.0064 -5.0064 -4.9673 -4.9673 -4.9617 -4.9617 -4.6505 -4.6505 -4.6449 -4.6449 -4.5632 -4.5632 -4.5556 -4.5555 k = 0.2069 0.5000-0.0000 ( 5348 PWs) bands (ev): -16.3932 -16.3932 -16.3932 -16.3932 -16.2623 -16.2623 -16.2623 -16.2623 -5.1408 -5.1408 -5.1342 -5.1342 -5.0128 -5.0128 -5.0070 -5.0070 -4.9720 -4.9720 -4.9647 -4.9647 -4.6479 -4.6479 -4.6416 -4.6416 -4.5632 -4.5632 -4.5565 -4.5565 k = 0.2241 0.5000-0.0000 ( 5346 PWs) bands (ev): -16.3911 -16.3911 -16.3911 -16.3911 -16.2642 -16.2642 -16.2642 -16.2642 -5.1463 -5.1463 -5.1401 -5.1401 -5.0146 -5.0146 -5.0101 -5.0101 -4.9736 -4.9736 -4.9649 -4.9649 -4.6466 -4.6466 -4.6398 -4.6398 -4.5621 -4.5621 -4.5562 -4.5562 k = 0.2414 0.5000-0.0000 ( 5354 PWs) bands (ev): -16.3890 -16.3890 -16.3890 -16.3890 -16.2663 -16.2663 -16.2663 -16.2663 -5.1517 -5.1517 -5.1459 -5.1459 -5.0192 -5.0192 -5.0156 -5.0156 -4.9720 -4.9720 -4.9626 -4.9626 -4.6470 -4.6470 -4.6398 -4.6398 -4.5598 -4.5598 -4.5545 -4.5545 k = 0.2586 0.5000-0.0000 ( 5352 PWs) bands (ev): -16.3867 -16.3867 -16.3867 -16.3867 -16.2685 -16.2685 -16.2685 -16.2685 -5.1568 -5.1568 -5.1514 -5.1514 -5.0257 -5.0257 -5.0226 -5.0226 -4.9680 -4.9680 -4.9585 -4.9585 -4.6490 -4.6490 -4.6415 -4.6415 -4.5562 -4.5562 -4.5515 -4.5515 k = 0.2759 0.5000-0.0000 ( 5348 PWs) bands (ev): -16.3844 -16.3844 -16.3844 -16.3844 -16.2707 -16.2707 -16.2707 -16.2707 -5.1616 -5.1616 -5.1566 -5.1566 -5.0332 -5.0332 -5.0305 -5.0305 -4.9625 -4.9625 -4.9532 -4.9532 -4.6523 -4.6523 -4.6447 -4.6447 -4.5516 -4.5516 -4.5473 -4.5473 k = 0.2931 0.5000-0.0000 ( 5336 PWs) bands (ev): -16.3820 -16.3820 -16.3820 -16.3820 -16.2730 -16.2730 -16.2730 -16.2730 -5.1661 -5.1661 -5.1615 -5.1615 -5.0411 -5.0411 -5.0386 -5.0386 -4.9561 -4.9561 -4.9472 -4.9472 -4.6567 -4.6567 -4.6491 -4.6491 -4.5463 -4.5463 -4.5423 -4.5423 k = 0.3103 0.5000-0.0000 ( 5332 PWs) bands (ev): -16.3795 -16.3795 -16.3795 -16.3795 -16.2753 -16.2753 -16.2753 -16.2753 -5.1703 -5.1703 -5.1660 -5.1660 -5.0491 -5.0491 -5.0468 -5.0468 -4.9492 -4.9492 -4.9407 -4.9407 -4.6619 -4.6619 -4.6546 -4.6546 -4.5406 -4.5406 -4.5368 -4.5368 k = 0.3276 0.5000-0.0000 ( 5340 PWs) bands (ev): -16.3771 -16.3771 -16.3771 -16.3771 -16.2776 -16.2776 -16.2776 -16.2776 -5.1741 -5.1741 -5.1701 -5.1701 -5.0569 -5.0569 -5.0549 -5.0549 -4.9420 -4.9420 -4.9339 -4.9339 -4.6678 -4.6678 -4.6607 -4.6607 -4.5347 -4.5347 -4.5311 -4.5311 k = 0.3448 0.5000-0.0000 ( 5342 PWs) bands (ev): -16.3747 -16.3747 -16.3747 -16.3747 -16.2799 -16.2799 -16.2799 -16.2799 -5.1774 -5.1774 -5.1738 -5.1738 -5.0644 -5.0644 -5.0626 -5.0626 -4.9347 -4.9347 -4.9270 -4.9270 -4.6740 -4.6740 -4.6673 -4.6673 -4.5288 -4.5287 -4.5253 -4.5253 k = 0.3621 0.5000-0.0000 ( 5334 PWs) bands (ev): -16.3724 -16.3724 -16.3724 -16.3724 -16.2822 -16.2822 -16.2822 -16.2822 -5.1803 -5.1803 -5.1771 -5.1771 -5.0715 -5.0715 -5.0698 -5.0698 -4.9273 -4.9273 -4.9202 -4.9202 -4.6804 -4.6804 -4.6740 -4.6740 -4.5229 -4.5229 -4.5197 -4.5197 k = 0.3793 0.5000-0.0000 ( 5334 PWs) bands (ev): -16.3701 -16.3701 -16.3701 -16.3701 -16.2844 -16.2844 -16.2844 -16.2844 -5.1828 -5.1828 -5.1799 -5.1799 -5.0780 -5.0780 -5.0764 -5.0764 -4.9200 -4.9200 -4.9135 -4.9135 -4.6868 -4.6868 -4.6808 -4.6808 -4.5174 -4.5174 -4.5144 -4.5144 k = 0.3966 0.5000-0.0000 ( 5338 PWs) bands (ev): -16.3680 -16.3680 -16.3680 -16.3680 -16.2864 -16.2864 -16.2864 -16.2864 -5.1848 -5.1848 -5.1823 -5.1823 -5.0838 -5.0838 -5.0825 -5.0825 -4.9131 -4.9131 -4.9072 -4.9072 -4.6929 -4.6929 -4.6875 -4.6875 -4.5123 -4.5123 -4.5096 -4.5096 k = 0.4138 0.5000-0.0000 ( 5330 PWs) bands (ev): -16.3661 -16.3661 -16.3661 -16.3661 -16.2882 -16.2882 -16.2882 -16.2882 -5.1864 -5.1864 -5.1843 -5.1843 -5.0889 -5.0889 -5.0877 -5.0877 -4.9066 -4.9066 -4.9015 -4.9015 -4.6985 -4.6985 -4.6937 -4.6937 -4.5077 -4.5077 -4.5053 -4.5053 k = 0.4310 0.5000-0.0000 ( 5322 PWs) bands (ev): -16.3645 -16.3645 -16.3645 -16.3645 -16.2899 -16.2899 -16.2899 -16.2899 -5.1877 -5.1877 -5.1860 -5.1860 -5.0932 -5.0932 -5.0922 -5.0922 -4.9008 -4.9008 -4.8964 -4.8964 -4.7034 -4.7034 -4.6994 -4.6994 -4.5037 -4.5037 -4.5016 -4.5016 k = 0.4483 0.5000-0.0000 ( 5314 PWs) bands (ev): -16.3631 -16.3631 -16.3631 -16.3631 -16.2912 -16.2912 -16.2912 -16.2912 -5.1885 -5.1885 -5.1872 -5.1872 -5.0965 -5.0965 -5.0958 -5.0958 -4.8958 -4.8958 -4.8924 -4.8924 -4.7074 -4.7074 -4.7042 -4.7042 -4.5004 -4.5004 -4.4987 -4.4987 k = 0.4655 0.5000-0.0000 ( 5320 PWs) bands (ev): -16.3621 -16.3621 -16.3621 -16.3621 -16.2922 -16.2922 -16.2922 -16.2922 -5.1891 -5.1891 -5.1882 -5.1882 -5.0990 -5.0990 -5.0985 -5.0985 -4.8918 -4.8918 -4.8895 -4.8895 -4.7103 -4.7103 -4.7081 -4.7081 -4.4979 -4.4979 -4.4967 -4.4967 k = 0.4828 0.5000-0.0000 ( 5320 PWs) bands (ev): -16.3615 -16.3615 -16.3615 -16.3615 -16.2928 -16.2928 -16.2928 -16.2928 -5.1893 -5.1893 -5.1889 -5.1889 -5.1004 -5.1004 -5.1001 -5.1001 -4.8891 -4.8891 -4.8879 -4.8879 -4.7119 -4.7119 -4.7107 -4.7107 -4.4962 -4.4962 -4.4956 -4.4956 k = 0.5000 0.5000-0.0000 ( 5280 PWs) bands (ev): -16.3612 -16.3612 -16.3612 -16.3612 -16.2930 -16.2930 -16.2930 -16.2930 -5.1891 -5.1891 -5.1891 -5.1891 -5.1007 -5.1007 -5.1007 -5.1007 -4.8877 -4.8877 -4.8877 -4.8877 -4.7119 -4.7119 -4.7119 -4.7119 -4.4954 -4.4954 -4.4954 -4.4953 k = 0.5000 0.5000-0.0000 ( 5280 PWs) bands (ev): -16.3612 -16.3612 -16.3612 -16.3612 -16.2930 -16.2930 -16.2930 -16.2930 -5.1891 -5.1891 -5.1891 -5.1891 -5.1007 -5.1007 -5.1007 -5.1007 -4.8877 -4.8877 -4.8877 -4.8877 -4.7119 -4.7119 -4.7119 -4.7119 -4.4954 -4.4954 -4.4953 -4.4953 k = 0.4878 0.4878-0.0000 ( 5320 PWs) bands (ev): -16.3618 -16.3618 -16.3611 -16.3611 -16.2929 -16.2929 -16.2926 -16.2926 -5.1894 -5.1892 -5.1889 -5.1888 -5.1009 -5.1008 -5.0997 -5.0996 -4.8896 -4.8895 -4.8876 -4.8874 -4.7122 -4.7120 -4.7105 -4.7104 -4.4963 -4.4960 -4.4957 -4.4956 k = 0.4756 0.4756-0.0000 ( 5320 PWs) bands (ev): -16.3634 -16.3634 -16.3608 -16.3608 -16.2928 -16.2928 -16.2916 -16.2916 -5.1895 -5.1892 -5.1881 -5.1878 -5.1011 -5.1009 -5.0966 -5.0963 -4.8946 -4.8942 -4.8870 -4.8867 -4.7121 -4.7119 -4.7065 -4.7062 -4.4983 -4.4977 -4.4968 -4.4966 k = 0.4634 0.4634-0.0000 ( 5326 PWs) bands (ev): -16.3659 -16.3659 -16.3602 -16.3602 -16.2925 -16.2925 -16.2900 -16.2900 -5.1896 -5.1891 -5.1866 -5.1862 -5.1014 -5.1012 -5.0913 -5.0909 -4.9022 -4.9018 -4.8861 -4.8856 -4.7120 -4.7116 -4.7002 -4.6997 -4.5014 -4.5004 -4.4985 -4.4983 k = 0.4512 0.4512-0.0000 ( 5324 PWs) bands (ev): -16.3692 -16.3692 -16.3594 -16.3594 -16.2921 -16.2921 -16.2879 -16.2879 -5.1897 -5.1890 -5.1843 -5.1838 -5.1019 -5.1016 -5.0841 -5.0836 -4.9121 -4.9114 -4.8849 -4.8842 -4.7118 -4.7113 -4.6922 -4.6916 -4.5053 -4.5040 -4.5008 -4.5005 k = 0.4390 0.4390-0.0000 ( 5322 PWs) bands (ev): -16.3732 -16.3732 -16.3584 -16.3584 -16.2916 -16.2916 -16.2855 -16.2855 -5.1898 -5.1890 -5.1813 -5.1807 -5.1025 -5.1021 -5.0752 -5.0744 -4.9235 -4.9227 -4.8832 -4.8824 -4.7116 -4.7109 -4.6830 -4.6824 -4.5098 -4.5082 -4.5037 -4.5032 k = 0.4268 0.4268-0.0000 ( 5322 PWs) bands (ev): -16.3778 -16.3778 -16.3572 -16.3572 -16.2910 -16.2910 -16.2829 -16.2829 -5.1899 -5.1891 -5.1774 -5.1767 -5.1033 -5.1028 -5.0647 -5.0635 -4.9361 -4.9350 -4.8812 -4.8801 -4.7113 -4.7104 -4.6732 -4.6724 -4.5148 -4.5130 -4.5070 -4.5065 k = 0.4146 0.4146-0.0000 ( 5322 PWs) bands (ev): -16.3828 -16.3828 -16.3558 -16.3558 -16.2903 -16.2903 -16.2801 -16.2801 -5.1901 -5.1892 -5.1726 -5.1717 -5.1043 -5.1037 -5.0529 -5.0513 -4.9493 -4.9479 -4.8788 -4.8775 -4.7109 -4.7099 -4.6631 -4.6623 -4.5202 -4.5182 -4.5105 -4.5101 k = 0.4024 0.4024-0.0000 ( 5334 PWs) bands (ev): -16.3882 -16.3882 -16.3542 -16.3542 -16.2895 -16.2895 -16.2774 -16.2774 -5.1904 -5.1894 -5.1669 -5.1659 -5.1055 -5.1048 -5.0404 -5.0380 -4.9628 -4.9607 -4.8760 -4.8746 -4.7104 -4.7093 -4.6532 -4.6523 -4.5259 -4.5238 -4.5143 -4.5138 k = 0.3902 0.3902-0.0000 ( 5322 PWs) bands (ev): -16.3938 -16.3938 -16.3524 -16.3524 -16.2886 -16.2886 -16.2746 -16.2746 -5.1908 -5.1897 -5.1602 -5.1591 -5.1069 -5.1060 -5.0285 -5.0245 -4.9752 -4.9717 -4.8729 -4.8713 -4.7100 -4.7086 -4.6437 -4.6426 -4.5319 -4.5295 -4.5179 -4.5175 k = 0.3780 0.3780-0.0000 ( 5328 PWs) bands (ev): -16.3996 -16.3996 -16.3503 -16.3503 -16.2876 -16.2876 -16.2719 -16.2719 -5.1913 -5.1902 -5.1527 -5.1515 -5.1086 -5.1076 -5.0215 -5.0153 -4.9825 -4.9769 -4.8694 -4.8677 -4.7095 -4.7080 -4.6350 -4.6338 -4.5381 -4.5354 -4.5214 -4.5210 k = 0.3659 0.3659-0.0000 ( 5322 PWs) bands (ev): -16.4057 -16.4057 -16.3482 -16.3482 -16.2865 -16.2865 -16.2693 -16.2693 -5.1919 -5.1908 -5.1445 -5.1430 -5.1106 -5.1093 -5.0248 -5.0187 -4.9758 -4.9708 -4.8657 -4.8637 -4.7089 -4.7073 -4.6276 -4.6262 -4.5445 -4.5414 -4.5242 -4.5237 k = 0.3537 0.3537-0.0000 ( 5328 PWs) bands (ev): -16.4118 -16.4118 -16.3458 -16.3458 -16.2854 -16.2854 -16.2668 -16.2668 -5.1928 -5.1917 -5.1357 -5.1338 -5.1129 -5.1111 -5.0353 -5.0301 -4.9600 -4.9563 -4.8616 -4.8594 -4.7084 -4.7066 -4.6219 -4.6203 -4.5511 -4.5476 -4.5261 -4.5255 k = 0.3415 0.3415-0.0000 ( 5320 PWs) bands (ev): -16.4181 -16.4181 -16.3433 -16.3433 -16.2843 -16.2843 -16.2644 -16.2644 -5.1939 -5.1928 -5.1270 -5.1247 -5.1155 -5.1122 -5.0483 -5.0430 -4.9410 -4.9381 -4.8572 -4.8548 -4.7078 -4.7058 -4.6181 -4.6163 -4.5579 -4.5539 -4.5265 -4.5257 k = 0.3293 0.3293-0.0000 ( 5327 PWs) bands (ev): -16.4244 -16.4244 -16.3406 -16.3406 -16.2830 -16.2830 -16.2622 -16.2622 -5.1953 -5.1942 -5.1224 -5.1198 -5.1152 -5.1088 -5.0617 -5.0554 -4.9207 -4.9182 -4.8525 -4.8499 -4.7073 -4.7051 -4.6166 -4.6146 -4.5650 -4.5604 -4.5303 -4.5274 k = 0.3171 0.3171-0.0000 ( 5337 PWs) bands (ev): -16.4307 -16.4307 -16.3378 -16.3378 -16.2818 -16.2818 -16.2601 -16.2601 -5.1971 -5.1959 -5.1239 -5.1228 -5.1092 -5.1011 -5.0735 -5.0649 -4.8995 -4.8972 -4.8474 -4.8447 -4.7067 -4.7044 -4.6171 -4.6150 -4.5724 -4.5674 -4.5385 -4.5336 k = 0.3049 0.3049-0.0000 ( 5345 PWs) bands (ev): -16.4371 -16.4371 -16.3349 -16.3349 -16.2805 -16.2805 -16.2582 -16.2582 -5.1991 -5.1979 -5.1276 -5.1269 -5.1088 -5.1004 -5.0762 -5.0673 -4.8781 -4.8756 -4.8418 -4.8388 -4.7063 -4.7038 -4.6192 -4.6170 -4.5802 -4.5747 -4.5464 -4.5410 k = 0.2927 0.2927-0.0000 ( 5343 PWs) bands (ev): -16.4434 -16.4434 -16.3319 -16.3319 -16.2792 -16.2792 -16.2565 -16.2565 -5.2015 -5.2003 -5.1322 -5.1316 -5.1160 -5.1104 -5.0669 -5.0609 -4.8575 -4.8544 -4.8347 -4.8316 -4.7058 -4.7031 -4.6224 -4.6200 -4.5882 -4.5824 -4.5539 -4.5479 k = 0.2805 0.2805-0.0000 ( 5343 PWs) bands (ev): -16.4496 -16.4496 -16.3287 -16.3287 -16.2778 -16.2778 -16.2549 -16.2549 -5.2043 -5.2032 -5.1380 -5.1372 -5.1265 -5.1226 -5.0541 -5.0499 -4.8415 -4.8372 -4.8225 -4.8197 -4.7054 -4.7025 -4.6263 -4.6238 -4.5964 -4.5903 -4.5606 -4.5544 k = 0.2683 0.2683-0.0000 ( 5349 PWs) bands (ev): -16.4558 -16.4558 -16.3255 -16.3255 -16.2765 -16.2765 -16.2534 -16.2534 -5.2075 -5.2064 -5.1457 -5.1445 -5.1369 -5.1338 -5.0400 -5.0367 -4.8323 -4.8277 -4.8028 -4.8006 -4.7050 -4.7020 -4.6305 -4.6279 -4.6046 -4.5984 -4.5665 -4.5603 k = 0.2561 0.2561-0.0000 ( 5345 PWs) bands (ev): -16.4618 -16.4618 -16.3222 -16.3222 -16.2752 -16.2752 -16.2522 -16.2522 -5.2111 -5.2100 -5.1559 -5.1547 -5.1452 -5.1429 -5.0252 -5.0226 -4.8256 -4.8209 -4.7806 -4.7787 -4.7047 -4.7015 -4.6347 -4.6321 -4.6128 -4.6065 -4.5718 -4.5657 k = 0.2439 0.2439-0.0000 ( 5343 PWs) bands (ev): -16.4678 -16.4678 -16.3189 -16.3189 -16.2739 -16.2739 -16.2510 -16.2510 -5.2150 -5.2140 -5.1674 -5.1664 -5.1524 -5.1507 -5.0101 -5.0077 -4.8196 -4.8147 -4.7583 -4.7563 -4.7044 -4.7011 -4.6388 -4.6360 -4.6207 -4.6143 -4.5763 -4.5703 k = 0.2317 0.2317-0.0000 ( 5339 PWs) bands (ev): -16.4736 -16.4736 -16.3155 -16.3155 -16.2726 -16.2726 -16.2501 -16.2501 -5.2194 -5.2184 -5.1791 -5.1783 -5.1596 -5.1581 -4.9945 -4.9924 -4.8139 -4.8087 -4.7367 -4.7346 -4.7041 -4.7007 -4.6424 -4.6396 -4.6282 -4.6217 -4.5797 -4.5741 k = 0.2195 0.2195-0.0000 ( 5329 PWs) bands (ev): -16.4792 -16.4792 -16.3121 -16.3121 -16.2713 -16.2713 -16.2493 -16.2493 -5.2241 -5.2231 -5.1906 -5.1899 -5.1671 -5.1657 -4.9788 -4.9768 -4.8083 -4.8029 -4.7170 -4.7143 -4.7034 -4.7003 -4.6455 -4.6429 -4.6351 -4.6284 -4.5818 -4.5767 k = 0.2073 0.2073-0.0000 ( 5317 PWs) bands (ev): -16.4846 -16.4846 -16.3086 -16.3086 -16.2701 -16.2701 -16.2486 -16.2486 -5.2291 -5.2282 -5.2015 -5.2009 -5.1748 -5.1735 -4.9630 -4.9611 -4.8027 -4.7971 -4.7060 -4.7013 -4.6962 -4.6957 -4.6480 -4.6460 -4.6409 -4.6341 -4.5818 -4.5775 k = 0.1951 0.1951-0.0000 ( 5323 PWs) bands (ev): -16.4899 -16.4899 -16.3052 -16.3052 -16.2689 -16.2689 -16.2481 -16.2481 -5.2344 -5.2338 -5.2119 -5.2114 -5.1828 -5.1816 -4.9472 -4.9453 -4.7974 -4.7915 -4.7051 -4.7007 -4.6834 -4.6826 -4.6512 -4.6491 -4.6440 -4.6382 -4.5789 -4.5756 k = 0.1829 0.1829-0.0000 ( 5329 PWs) bands (ev): -16.4949 -16.4949 -16.3017 -16.3017 -16.2678 -16.2678 -16.2477 -16.2477 -5.2401 -5.2396 -5.2216 -5.2210 -5.1910 -5.1899 -4.9315 -4.9296 -4.7921 -4.7861 -4.7052 -4.7008 -4.6756 -4.6741 -4.6555 -4.6528 -4.6435 -4.6401 -4.5720 -4.5699 k = 0.1707 0.1707-0.0000 ( 5335 PWs) bands (ev): -16.4997 -16.4997 -16.2983 -16.2983 -16.2668 -16.2668 -16.2475 -16.2475 -5.2460 -5.2456 -5.2305 -5.2299 -5.1994 -5.1984 -4.9159 -4.9140 -4.7871 -4.7808 -4.7055 -4.7010 -4.6735 -4.6700 -4.6595 -4.6565 -4.6426 -4.6398 -4.5611 -4.5600 k = 0.1585 0.1585-0.0000 ( 5329 PWs) bands (ev): -16.5042 -16.5042 -16.2950 -16.2950 -16.2658 -16.2658 -16.2474 -16.2474 -5.2520 -5.2519 -5.2386 -5.2379 -5.2078 -5.2068 -4.9005 -4.8986 -4.7821 -4.7758 -4.7058 -4.7014 -4.6746 -4.6698 -4.6621 -4.6597 -4.6427 -4.6390 -4.5471 -4.5466 k = 0.1463 0.1463-0.0000 ( 5333 PWs) bands (ev): -16.5084 -16.5084 -16.2917 -16.2917 -16.2649 -16.2649 -16.2475 -16.2475 -5.2582 -5.2581 -5.2460 -5.2452 -5.2163 -5.2153 -4.8854 -4.8835 -4.7774 -4.7709 -4.7064 -4.7019 -4.6773 -4.6720 -4.6642 -4.6623 -4.6433 -4.6392 -4.5314 -4.5312 k = 0.1341 0.1341-0.0000 ( 5329 PWs) bands (ev): -16.5124 -16.5124 -16.2884 -16.2884 -16.2640 -16.2640 -16.2477 -16.2477 -5.2643 -5.2641 -5.2526 -5.2518 -5.2246 -5.2237 -4.8706 -4.8687 -4.7728 -4.7663 -4.7071 -4.7026 -4.6804 -4.6750 -4.6666 -4.6642 -4.6440 -4.6401 -4.5150 -4.5150 k = 0.1220 0.1220-0.0000 ( 5335 PWs) bands (ev): -16.5161 -16.5161 -16.2852 -16.2852 -16.2632 -16.2632 -16.2481 -16.2481 -5.2700 -5.2698 -5.2586 -5.2577 -5.2327 -5.2319 -4.8562 -4.8544 -4.7685 -4.7621 -4.7079 -4.7034 -4.6837 -4.6780 -4.6696 -4.6662 -4.6446 -4.6411 -4.4989 -4.4989 k = 0.1098 0.1098-0.0000 ( 5337 PWs) bands (ev): -16.5194 -16.5194 -16.2821 -16.2821 -16.2625 -16.2625 -16.2486 -16.2486 -5.2752 -5.2750 -5.2640 -5.2632 -5.2406 -5.2398 -4.8423 -4.8405 -4.7644 -4.7581 -4.7090 -4.7044 -4.6867 -4.6810 -4.6729 -4.6687 -4.6448 -4.6420 -4.4835 -4.4834 k = 0.0976 0.0976-0.0000 ( 5337 PWs) bands (ev): -16.5224 -16.5224 -16.2791 -16.2791 -16.2619 -16.2619 -16.2492 -16.2492 -5.2798 -5.2795 -5.2689 -5.2682 -5.2482 -5.2474 -4.8288 -4.8270 -4.7606 -4.7545 -4.7103 -4.7057 -4.6894 -4.6836 -4.6767 -4.6717 -4.6448 -4.6426 -4.4691 -4.4691 k = 0.0854 0.0854-0.0000 ( 5333 PWs) bands (ev): -16.5251 -16.5251 -16.2763 -16.2763 -16.2613 -16.2613 -16.2500 -16.2500 -5.2837 -5.2834 -5.2733 -5.2727 -5.2553 -5.2546 -4.8159 -4.8141 -4.7570 -4.7512 -4.7118 -4.7073 -4.6917 -4.6861 -4.6807 -4.6751 -4.6444 -4.6428 -4.4562 -4.4562 k = 0.0732 0.0732-0.0000 ( 5347 PWs) bands (ev): -16.5275 -16.5275 -16.2735 -16.2735 -16.2609 -16.2609 -16.2509 -16.2509 -5.2868 -5.2865 -5.2772 -5.2767 -5.2619 -5.2613 -4.8035 -4.8018 -4.7537 -4.7484 -4.7139 -4.7094 -4.6936 -4.6883 -4.6848 -4.6789 -4.6440 -4.6427 -4.4451 -4.4451 k = 0.0610 0.0610-0.0000 ( 5351 PWs) bands (ev): -16.5295 -16.5295 -16.2708 -16.2708 -16.2605 -16.2605 -16.2520 -16.2520 -5.2891 -5.2889 -5.2806 -5.2801 -5.2680 -5.2675 -4.7917 -4.7901 -4.7508 -4.7460 -4.7164 -4.7121 -4.6951 -4.6902 -4.6886 -4.6828 -4.6434 -4.6424 -4.4362 -4.4361 k = 0.0488 0.0488-0.0000 ( 5353 PWs) bands (ev): -16.5311 -16.5311 -16.2683 -16.2683 -16.2601 -16.2601 -16.2532 -16.2532 -5.2907 -5.2904 -5.2833 -5.2829 -5.2735 -5.2730 -4.7805 -4.7790 -4.7482 -4.7441 -4.7197 -4.7158 -4.6962 -4.6920 -4.6917 -4.6865 -4.6428 -4.6420 -4.4295 -4.4294 k = 0.0366 0.0366-0.0000 ( 5363 PWs) bands (ev): -16.5324 -16.5324 -16.2659 -16.2659 -16.2599 -16.2599 -16.2546 -16.2546 -5.2914 -5.2911 -5.2855 -5.2852 -5.2783 -5.2779 -4.7698 -4.7686 -4.7459 -4.7427 -4.7238 -4.7207 -4.6968 -4.6941 -4.6934 -4.6898 -4.6422 -4.6416 -4.4251 -4.4250 k = 0.0244 0.0244-0.0000 ( 5367 PWs) bands (ev): -16.5334 -16.5334 -16.2636 -16.2636 -16.2597 -16.2597 -16.2561 -16.2561 -5.2912 -5.2909 -5.2871 -5.2869 -5.2825 -5.2820 -4.7599 -4.7589 -4.7441 -4.7419 -4.7289 -4.7267 -4.6971 -4.6955 -4.6946 -4.6926 -4.6417 -4.6414 -4.4226 -4.4225 k = 0.0122 0.0122-0.0000 ( 5377 PWs) bands (ev): -16.5339 -16.5339 -16.2615 -16.2615 -16.2596 -16.2596 -16.2578 -16.2578 -5.2903 -5.2899 -5.2880 -5.2879 -5.2858 -5.2855 -4.7506 -4.7499 -4.7428 -4.7416 -4.7351 -4.7337 -4.6968 -4.6961 -4.6955 -4.6947 -4.6414 -4.6412 -4.4213 -4.4212 k = 0.0000 0.0000 0.0000 ( 5377 PWs) bands (ev): -16.5341 -16.5341 -16.2596 -16.2596 -16.2596 -16.2596 -16.2596 -16.2596 -5.2886 -5.2886 -5.2881 -5.2881 -5.2881 -5.2881 -4.7423 -4.7423 -4.7423 -4.7423 -4.7412 -4.7412 -4.6961 -4.6961 -4.6961 -4.6961 -4.6412 -4.6412 -4.4210 -4.4208 k = 0.0000 0.0000 0.0000 ( 5377 PWs) bands (ev): -16.5341 -16.5341 -16.2596 -16.2596 -16.2596 -16.2596 -16.2596 -16.2596 -5.2886 -5.2886 -5.2881 -5.2881 -5.2881 -5.2881 -4.7423 -4.7423 -4.7423 -4.7423 -4.7412 -4.7412 -4.6961 -4.6961 -4.6961 -4.6961 -4.6412 -4.6412 -4.4210 -4.4209 k = 0.0098 0.0098 0.0098 ( 5377 PWs) bands (ev): -16.5339 -16.5339 -16.2615 -16.2615 -16.2596 -16.2596 -16.2578 -16.2578 -5.2903 -5.2899 -5.2880 -5.2879 -5.2859 -5.2855 -4.7504 -4.7501 -4.7422 -4.7420 -4.7352 -4.7339 -4.6968 -4.6959 -4.6957 -4.6947 -4.6414 -4.6412 -4.4213 -4.4213 k = 0.0196 0.0196 0.0196 ( 5362 PWs) bands (ev): -16.5334 -16.5334 -16.2635 -16.2635 -16.2598 -16.2598 -16.2561 -16.2561 -5.2912 -5.2909 -5.2871 -5.2869 -5.2826 -5.2822 -4.7593 -4.7593 -4.7428 -4.7423 -4.7292 -4.7272 -4.6970 -4.6952 -4.6949 -4.6926 -4.6417 -4.6413 -4.4226 -4.4226 k = 0.0294 0.0294 0.0294 ( 5368 PWs) bands (ev): -16.5325 -16.5325 -16.2657 -16.2657 -16.2600 -16.2600 -16.2546 -16.2546 -5.2914 -5.2911 -5.2855 -5.2852 -5.2786 -5.2782 -4.7692 -4.7691 -4.7437 -4.7430 -4.7245 -4.7218 -4.6966 -4.6939 -4.6939 -4.6899 -4.6422 -4.6416 -4.4252 -4.4251 k = 0.0392 0.0392 0.0392 ( 5362 PWs) bands (ev): -16.5312 -16.5312 -16.2680 -16.2680 -16.2604 -16.2604 -16.2532 -16.2532 -5.2907 -5.2905 -5.2833 -5.2830 -5.2740 -5.2735 -4.7798 -4.7795 -4.7450 -4.7440 -4.7210 -4.7175 -4.6955 -4.6925 -4.6916 -4.6866 -4.6427 -4.6420 -4.4297 -4.4297 k = 0.0490 0.0490 0.0490 ( 5350 PWs) bands (ev): -16.5296 -16.5296 -16.2703 -16.2703 -16.2609 -16.2609 -16.2520 -16.2520 -5.2893 -5.2891 -5.2806 -5.2801 -5.2688 -5.2682 -4.7909 -4.7906 -4.7467 -4.7455 -4.7186 -4.7146 -4.6939 -4.6907 -4.6884 -4.6828 -4.6432 -4.6424 -4.4367 -4.4367 k = 0.0588 0.0588 0.0588 ( 5344 PWs) bands (ev): -16.5277 -16.5277 -16.2727 -16.2727 -16.2614 -16.2614 -16.2509 -16.2509 -5.2870 -5.2869 -5.2773 -5.2768 -5.2630 -5.2623 -4.8026 -4.8022 -4.7488 -4.7474 -4.7172 -4.7128 -4.6917 -4.6887 -4.6845 -4.6785 -4.6438 -4.6429 -4.4463 -4.4462 k = 0.0686 0.0686 0.0686 ( 5353 PWs) bands (ev): -16.5254 -16.5254 -16.2753 -16.2753 -16.2621 -16.2621 -16.2500 -16.2500 -5.2841 -5.2840 -5.2735 -5.2729 -5.2568 -5.2561 -4.8147 -4.8143 -4.7514 -4.7498 -4.7164 -4.7119 -4.6892 -4.6864 -4.6802 -4.6741 -4.6442 -4.6433 -4.4581 -4.4581 k = 0.0784 0.0784 0.0784 ( 5329 PWs) bands (ev): -16.5228 -16.5228 -16.2778 -16.2778 -16.2628 -16.2628 -16.2492 -16.2492 -5.2803 -5.2803 -5.2693 -5.2686 -5.2501 -5.2494 -4.8271 -4.8267 -4.7544 -4.7525 -4.7160 -4.7114 -4.6863 -4.6837 -4.6755 -4.6694 -4.6445 -4.6436 -4.4718 -4.4717 k = 0.0882 0.0882 0.0882 ( 5335 PWs) bands (ev): -16.5199 -16.5199 -16.2805 -16.2805 -16.2637 -16.2637 -16.2487 -16.2487 -5.2760 -5.2760 -5.2647 -5.2640 -5.2432 -5.2425 -4.8398 -4.8394 -4.7579 -4.7559 -4.7160 -4.7115 -4.6831 -4.6808 -4.6708 -4.6647 -4.6448 -4.6439 -4.4871 -4.4871 k = 0.0980 0.0980 0.0980 ( 5332 PWs) bands (ev): -16.5166 -16.5166 -16.2831 -16.2831 -16.2646 -16.2646 -16.2482 -16.2482 -5.2710 -5.2710 -5.2599 -5.2591 -5.2361 -5.2353 -4.8526 -4.8522 -4.7618 -4.7597 -4.7162 -4.7118 -4.6796 -4.6775 -4.6660 -4.6599 -4.6449 -4.6443 -4.5038 -4.5037 k = 0.1078 0.1078 0.1078 ( 5338 PWs) bands (ev): -16.5131 -16.5131 -16.2858 -16.2858 -16.2656 -16.2656 -16.2480 -16.2480 -5.2655 -5.2655 -5.2549 -5.2540 -5.2290 -5.2281 -4.8655 -4.8651 -4.7661 -4.7639 -4.7166 -4.7123 -4.6759 -4.6741 -4.6612 -4.6550 -4.6452 -4.6449 -4.5214 -4.5213 k = 0.1176 0.1176 0.1176 ( 5332 PWs) bands (ev): -16.5092 -16.5092 -16.2886 -16.2886 -16.2667 -16.2667 -16.2479 -16.2479 -5.2596 -5.2595 -5.2497 -5.2488 -5.2218 -5.2209 -4.8782 -4.8779 -4.7707 -4.7684 -4.7169 -4.7129 -4.6719 -4.6703 -4.6566 -4.6500 -4.6460 -4.6457 -4.5395 -4.5393 k = 0.1275 0.1275 0.1275 ( 5326 PWs) bands (ev): -16.5051 -16.5051 -16.2913 -16.2913 -16.2679 -16.2679 -16.2480 -16.2480 -5.2534 -5.2533 -5.2446 -5.2437 -5.2148 -5.2138 -4.8906 -4.8903 -4.7754 -4.7732 -4.7173 -4.7135 -4.6676 -4.6663 -4.6535 -4.6484 -4.6458 -4.6450 -4.5571 -4.5568 k = 0.1373 0.1373 0.1373 ( 5323 PWs) bands (ev): -16.5008 -16.5008 -16.2941 -16.2941 -16.2691 -16.2691 -16.2483 -16.2483 -5.2472 -5.2471 -5.2397 -5.2387 -5.2080 -5.2071 -4.9025 -4.9022 -4.7803 -4.7780 -4.7176 -4.7141 -4.6631 -4.6621 -4.6558 -4.6532 -4.6429 -4.6397 -4.5729 -4.5725 k = 0.1471 0.1471 0.1471 ( 5338 PWs) bands (ev): -16.4962 -16.4962 -16.2968 -16.2968 -16.2704 -16.2704 -16.2487 -16.2487 -5.2411 -5.2409 -5.2351 -5.2341 -5.2017 -5.2007 -4.9136 -4.9134 -4.7852 -4.7830 -4.7177 -4.7145 -4.6640 -4.6628 -4.6584 -4.6571 -4.6381 -4.6344 -4.5852 -4.5848 k = 0.1569 0.1569 0.1569 ( 5326 PWs) bands (ev): -16.4913 -16.4913 -16.2995 -16.2995 -16.2718 -16.2718 -16.2493 -16.2493 -5.2353 -5.2351 -5.2310 -5.2300 -5.1960 -5.1950 -4.9237 -4.9235 -4.7900 -4.7878 -4.7174 -4.7147 -4.6775 -4.6764 -4.6535 -4.6526 -4.6326 -4.6289 -4.5927 -4.5921 k = 0.1667 0.1667 0.1667 ( 5335 PWs) bands (ev): -16.4863 -16.4863 -16.3022 -16.3022 -16.2732 -16.2732 -16.2501 -16.2501 -5.2302 -5.2300 -5.2275 -5.2265 -5.1910 -5.1900 -4.9324 -4.9323 -4.7948 -4.7926 -4.7167 -4.7148 -4.6951 -4.6945 -4.6485 -4.6478 -4.6269 -4.6233 -4.5961 -4.5954 k = 0.1765 0.1765 0.1765 ( 5326 PWs) bands (ev): -16.4810 -16.4810 -16.3049 -16.3049 -16.2747 -16.2747 -16.2511 -16.2511 -5.2260 -5.2259 -5.2247 -5.2237 -5.1867 -5.1858 -4.9393 -4.9393 -4.7998 -4.7976 -4.7193 -4.7155 -4.7150 -4.7102 -4.6432 -4.6427 -4.6210 -4.6175 -4.5965 -4.5956 k = 0.1863 0.1863 0.1863 ( 5326 PWs) bands (ev): -16.4756 -16.4756 -16.3075 -16.3075 -16.2762 -16.2762 -16.2521 -16.2521 -5.2232 -5.2231 -5.2229 -5.2219 -5.1835 -5.1826 -4.9442 -4.9442 -4.8059 -4.8038 -4.7378 -4.7356 -4.7136 -4.7108 -4.6378 -4.6375 -4.6149 -4.6115 -4.5951 -4.5940 k = 0.1961 0.1961 0.1961 ( 5332 PWs) bands (ev): -16.4700 -16.4700 -16.3100 -16.3100 -16.2777 -16.2777 -16.2534 -16.2534 -5.2221 -5.2221 -5.2220 -5.2211 -5.1814 -5.1805 -4.9468 -4.9467 -4.8150 -4.8130 -4.7555 -4.7536 -4.7111 -4.7089 -4.6322 -4.6321 -4.6087 -4.6054 -4.5926 -4.5912 k = 0.2059 0.2059 0.2059 ( 5326 PWs) bands (ev): -16.4643 -16.4643 -16.3125 -16.3125 -16.2793 -16.2793 -16.2548 -16.2548 -5.2227 -5.2227 -5.2224 -5.2214 -5.1803 -5.1795 -4.9468 -4.9467 -4.8295 -4.8279 -4.7674 -4.7659 -4.7077 -4.7060 -4.6265 -4.6265 -4.6023 -4.5992 -4.5893 -4.5876 k = 0.2157 0.2157 0.2157 ( 5320 PWs) bands (ev): -16.4585 -16.4585 -16.3149 -16.3149 -16.2810 -16.2810 -16.2563 -16.2563 -5.2252 -5.2252 -5.2239 -5.2230 -5.1805 -5.1797 -4.9441 -4.9439 -4.8498 -4.8487 -4.7728 -4.7716 -4.7035 -4.7022 -4.6208 -4.6207 -4.5959 -4.5928 -4.5854 -4.5835 k = 0.2255 0.2255 0.2255 ( 5323 PWs) bands (ev): -16.4525 -16.4525 -16.3172 -16.3172 -16.2826 -16.2826 -16.2580 -16.2580 -5.2296 -5.2296 -5.2267 -5.2259 -5.1819 -5.1812 -4.9387 -4.9385 -4.8739 -4.8732 -4.7735 -4.7725 -4.6985 -4.6977 -4.6151 -4.6148 -4.5894 -4.5864 -4.5812 -4.5789 k = 0.2353 0.2353 0.2353 ( 5335 PWs) bands (ev): -16.4465 -16.4465 -16.3194 -16.3194 -16.2843 -16.2843 -16.2598 -16.2598 -5.2358 -5.2358 -5.2307 -5.2300 -5.1845 -5.1839 -4.9308 -4.9307 -4.9001 -4.8997 -4.7712 -4.7702 -4.6927 -4.6923 -4.6093 -4.6089 -4.5830 -4.5799 -4.5768 -4.5740 k = 0.2451 0.2451 0.2451 ( 5323 PWs) bands (ev): -16.4405 -16.4405 -16.3216 -16.3216 -16.2859 -16.2859 -16.2617 -16.2617 -5.2433 -5.2433 -5.2358 -5.2352 -5.1883 -5.1877 -4.9283 -4.9271 -4.9207 -4.9195 -4.7668 -4.7657 -4.6861 -4.6860 -4.6035 -4.6029 -4.5766 -4.5734 -4.5721 -4.5688 k = 0.2549 0.2549 0.2549 ( 5323 PWs) bands (ev): -16.4344 -16.4344 -16.3236 -16.3236 -16.2876 -16.2876 -16.2638 -16.2638 -5.2520 -5.2520 -5.2420 -5.2415 -5.1932 -5.1927 -4.9552 -4.9548 -4.9087 -4.9081 -4.7606 -4.7594 -4.6792 -4.6788 -4.5976 -4.5969 -4.5704 -4.5673 -4.5668 -4.5633 k = 0.2647 0.2647 0.2647 ( 5328 PWs) bands (ev): -16.4283 -16.4283 -16.3254 -16.3254 -16.2893 -16.2893 -16.2659 -16.2659 -5.2616 -5.2615 -5.2492 -5.2487 -5.1993 -5.1988 -4.9829 -4.9826 -4.8949 -4.8944 -4.7531 -4.7517 -4.6717 -4.6709 -4.5917 -4.5909 -4.5643 -4.5625 -4.5603 -4.5576 k = 0.2745 0.2745 0.2745 ( 5340 PWs) bands (ev): -16.4222 -16.4222 -16.3272 -16.3272 -16.2910 -16.2910 -16.2682 -16.2682 -5.2717 -5.2717 -5.2572 -5.2568 -5.2062 -5.2059 -5.0104 -5.0102 -4.8799 -4.8793 -4.7444 -4.7429 -4.6638 -4.6626 -4.5859 -4.5849 -4.5585 -4.5576 -4.5538 -4.5517 k = 0.2843 0.2843 0.2843 ( 5340 PWs) bands (ev): -16.4161 -16.4161 -16.3288 -16.3288 -16.2927 -16.2927 -16.2705 -16.2705 -5.2823 -5.2823 -5.2659 -5.2656 -5.2140 -5.2137 -5.0377 -5.0375 -4.8636 -4.8630 -4.7347 -4.7330 -4.6554 -4.6538 -4.5801 -4.5790 -4.5529 -4.5528 -4.5474 -4.5457 k = 0.2941 0.2941 0.2941 ( 5340 PWs) bands (ev): -16.4101 -16.4101 -16.3303 -16.3303 -16.2943 -16.2943 -16.2729 -16.2729 -5.2930 -5.2930 -5.2751 -5.2748 -5.2225 -5.2223 -5.0645 -5.0644 -4.8465 -4.8459 -4.7243 -4.7223 -4.6467 -4.6447 -4.5743 -4.5731 -4.5480 -4.5476 -4.5411 -4.5396 k = 0.3039 0.3039 0.3039 ( 5331 PWs) bands (ev): -16.4042 -16.4042 -16.3317 -16.3317 -16.2960 -16.2960 -16.2754 -16.2754 -5.3037 -5.3037 -5.2848 -5.2845 -5.2316 -5.2314 -5.0907 -5.0906 -4.8287 -4.8281 -4.7131 -4.7109 -4.6378 -4.6353 -4.5686 -4.5672 -4.5433 -4.5424 -4.5349 -4.5337 k = 0.3137 0.3137 0.3137 ( 5337 PWs) bands (ev): -16.3984 -16.3984 -16.3328 -16.3328 -16.2976 -16.2976 -16.2780 -16.2780 -5.3143 -5.3143 -5.2946 -5.2944 -5.2413 -5.2411 -5.1163 -5.1163 -4.8104 -4.8097 -4.7015 -4.6991 -4.6288 -4.6260 -4.5630 -4.5615 -4.5387 -4.5375 -4.5290 -4.5278 k = 0.3235 0.3235 0.3235 ( 5343 PWs) bands (ev): -16.3927 -16.3927 -16.3339 -16.3339 -16.2992 -16.2992 -16.2806 -16.2806 -5.3247 -5.3246 -5.3046 -5.3045 -5.2513 -5.2512 -5.1412 -5.1412 -4.7917 -4.7910 -4.6895 -4.6870 -4.6199 -4.6166 -4.5576 -4.5559 -4.5343 -4.5328 -4.5232 -4.5222 k = 0.3333 0.3333 0.3333 ( 5346 PWs) bands (ev): -16.3872 -16.3872 -16.3348 -16.3348 -16.3007 -16.3007 -16.2833 -16.2833 -5.3346 -5.3346 -5.3146 -5.3145 -5.2616 -5.2615 -5.1652 -5.1652 -4.7727 -4.7721 -4.6774 -4.6746 -4.6110 -4.6074 -4.5523 -4.5505 -4.5300 -4.5283 -4.5178 -4.5169 k = 0.3431 0.3431 0.3431 ( 5343 PWs) bands (ev): -16.3818 -16.3818 -16.3355 -16.3355 -16.3023 -16.3023 -16.2859 -16.2859 -5.3441 -5.3441 -5.3245 -5.3245 -5.2720 -5.2720 -5.1883 -5.1883 -4.7537 -4.7530 -4.6651 -4.6621 -4.6023 -4.5983 -4.5471 -4.5452 -4.5260 -4.5241 -4.5127 -4.5120 k = 0.3529 0.3529 0.3529 ( 5346 PWs) bands (ev): -16.3765 -16.3765 -16.3361 -16.3361 -16.3038 -16.3038 -16.2886 -16.2886 -5.3531 -5.3531 -5.3342 -5.3341 -5.2826 -5.2826 -5.2105 -5.2105 -4.7347 -4.7340 -4.6529 -4.6497 -4.5938 -4.5894 -4.5422 -4.5401 -4.5223 -4.5201 -4.5079 -4.5074 k = 0.3627 0.3627 0.3627 ( 5346 PWs) bands (ev): -16.3715 -16.3715 -16.3365 -16.3365 -16.3052 -16.3052 -16.2914 -16.2914 -5.3615 -5.3615 -5.3435 -5.3435 -5.2931 -5.2931 -5.2316 -5.2316 -4.7158 -4.7151 -4.6407 -4.6374 -4.5856 -4.5809 -4.5374 -4.5351 -4.5189 -4.5166 -4.5036 -4.5033 k = 0.3725 0.3725 0.3725 ( 5361 PWs) bands (ev): -16.3667 -16.3667 -16.3367 -16.3367 -16.3067 -16.3067 -16.2941 -16.2941 -5.3693 -5.3693 -5.3525 -5.3525 -5.3036 -5.3035 -5.2517 -5.2517 -4.6971 -4.6965 -4.6288 -4.6253 -4.5778 -4.5727 -4.5329 -4.5305 -4.5157 -4.5133 -4.4998 -4.4997 k = 0.3824 0.3824 0.3824 ( 5355 PWs) bands (ev): -16.3621 -16.3621 -16.3368 -16.3368 -16.3081 -16.3081 -16.2968 -16.2968 -5.3764 -5.3764 -5.3609 -5.3609 -5.3138 -5.3137 -5.2706 -5.2705 -4.6788 -4.6782 -4.6172 -4.6135 -4.5703 -4.5648 -4.5285 -4.5259 -4.5129 -4.5104 -4.4968 -4.4964 k = 0.3922 0.3922 0.3922 ( 5349 PWs) bands (ev): -16.3577 -16.3577 -16.3367 -16.3367 -16.3095 -16.3095 -16.2995 -16.2995 -5.3828 -5.3827 -5.3688 -5.3687 -5.3237 -5.3237 -5.2883 -5.2882 -4.6608 -4.6603 -4.6059 -4.6021 -4.5631 -4.5573 -4.5244 -4.5216 -4.5105 -4.5079 -4.4942 -4.4934 k = 0.4020 0.4020 0.4020 ( 5352 PWs) bands (ev): -16.3536 -16.3536 -16.3364 -16.3364 -16.3108 -16.3108 -16.3022 -16.3022 -5.3884 -5.3883 -5.3760 -5.3760 -5.3334 -5.3333 -5.3048 -5.3047 -4.6434 -4.6429 -4.5951 -4.5911 -4.5565 -4.5503 -4.5206 -4.5176 -4.5084 -4.5059 -4.4923 -4.4911 k = 0.4118 0.4118 0.4118 ( 5352 PWs) bands (ev): -16.3497 -16.3497 -16.3360 -16.3360 -16.3122 -16.3122 -16.3048 -16.3048 -5.3932 -5.3931 -5.3825 -5.3825 -5.3426 -5.3425 -5.3200 -5.3199 -4.6266 -4.6262 -4.5848 -4.5806 -4.5502 -4.5437 -4.5171 -4.5138 -4.5068 -4.5044 -4.4908 -4.4893 k = 0.4216 0.4216 0.4216 ( 5364 PWs) bands (ev): -16.3460 -16.3460 -16.3354 -16.3354 -16.3135 -16.3135 -16.3074 -16.3074 -5.3972 -5.3971 -5.3883 -5.3882 -5.3514 -5.3513 -5.3340 -5.3339 -4.6105 -4.6102 -4.5752 -4.5708 -4.5444 -4.5375 -4.5139 -4.5102 -4.5055 -4.5034 -4.4898 -4.4879 k = 0.4314 0.4314 0.4314 ( 5373 PWs) bands (ev): -16.3426 -16.3426 -16.3347 -16.3347 -16.3148 -16.3148 -16.3099 -16.3099 -5.4004 -5.4003 -5.3932 -5.3931 -5.3596 -5.3595 -5.3467 -5.3466 -4.5951 -4.5950 -4.5661 -4.5615 -4.5390 -4.5318 -4.5113 -4.5070 -4.5045 -4.5029 -4.4890 -4.4867 k = 0.4412 0.4412 0.4412 ( 5361 PWs) bands (ev): -16.3395 -16.3395 -16.3338 -16.3338 -16.3161 -16.3161 -16.3124 -16.3124 -5.4027 -5.4026 -5.3971 -5.3970 -5.3673 -5.3672 -5.3580 -5.3579 -4.5805 -4.5805 -4.5576 -4.5528 -4.5340 -4.5265 -4.5094 -4.5039 -4.5033 -4.5029 -4.4889 -4.4869 k = 0.4510 0.4510 0.4510 ( 5352 PWs) bands (ev): -16.3366 -16.3366 -16.3327 -16.3327 -16.3175 -16.3175 -16.3148 -16.3148 -5.4042 -5.4041 -5.4001 -5.4000 -5.3743 -5.3742 -5.3681 -5.3680 -4.5671 -4.5667 -4.5497 -4.5449 -4.5294 -4.5217 -4.5087 -4.5036 -4.5020 -4.5013 -4.4891 -4.4889 k = 0.4608 0.4608 0.4608 ( 5370 PWs) bands (ev): -16.3339 -16.3339 -16.3315 -16.3315 -16.3189 -16.3189 -16.3171 -16.3171 -5.4049 -5.4048 -5.4021 -5.4020 -5.3808 -5.3807 -5.3769 -5.3768 -4.5547 -4.5540 -4.5426 -4.5376 -4.5255 -4.5176 -4.5092 -4.5048 -4.5002 -4.4990 -4.4906 -4.4892 k = 0.4706 0.4706 0.4706 ( 5367 PWs) bands (ev): -16.3315 -16.3315 -16.3301 -16.3301 -16.3203 -16.3203 -16.3193 -16.3193 -5.4047 -5.4046 -5.4030 -5.4029 -5.3865 -5.3864 -5.3844 -5.3843 -4.5436 -4.5423 -4.5363 -4.5311 -4.5221 -4.5143 -4.5106 -4.5068 -4.4984 -4.4972 -4.4924 -4.4898 k = 0.4804 0.4804 0.4804 ( 5400 PWs) bands (ev): -16.3292 -16.3292 -16.3286 -16.3286 -16.3219 -16.3219 -16.3214 -16.3214 -5.4038 -5.4036 -5.4030 -5.4029 -5.3915 -5.3914 -5.3906 -5.3905 -4.5343 -4.5321 -4.5308 -4.5256 -4.5195 -4.5125 -4.5124 -4.5094 -4.4965 -4.4956 -4.4933 -4.4903 k = 0.4902 0.4902 0.4902 ( 5400 PWs) bands (ev): -16.3272 -16.3272 -16.3270 -16.3270 -16.3235 -16.3235 -16.3234 -16.3234 -5.4019 -5.4018 -5.4017 -5.4016 -5.3958 -5.3957 -5.3955 -5.3954 -4.5272 -4.5264 -4.5233 -4.5209 -4.5177 -4.5149 -4.5130 -4.5127 -4.4947 -4.4942 -4.4931 -4.4910 k = 0.5000 0.5000 0.5000 ( 5400 PWs) bands (ev): -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -5.3992 -5.3992 -5.3992 -5.3992 -5.3992 -5.3992 -5.3990 -5.3990 -4.5244 -4.5244 -4.5167 -4.5167 -4.5167 -4.5167 -4.5167 -4.5167 -4.4926 -4.4926 -4.4926 -4.4926 k = 0.5000 0.5000 0.5000 ( 5400 PWs) bands (ev): -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -5.3992 -5.3992 -5.3992 -5.3992 -5.3992 -5.3992 -5.3990 -5.3990 -4.5244 -4.5244 -4.5167 -4.5167 -4.5167 -4.5167 -4.5167 -4.5167 -4.4926 -4.4926 -4.4926 -4.4926 k = 0.4878 0.5000 0.4878 ( 5400 PWs) bands (ev): -16.3271 -16.3271 -16.3271 -16.3271 -16.3234 -16.3234 -16.3234 -16.3234 -5.4018 -5.4018 -5.4017 -5.4017 -5.3956 -5.3956 -5.3955 -5.3955 -4.5269 -4.5269 -4.5225 -4.5225 -4.5162 -4.5162 -4.5128 -4.5128 -4.4949 -4.4949 -4.4926 -4.4926 k = 0.4756 0.5000 0.4756 ( 5396 PWs) bands (ev): -16.3290 -16.3290 -16.3290 -16.3290 -16.3216 -16.3216 -16.3216 -16.3216 -5.4034 -5.4034 -5.4033 -5.4033 -5.3909 -5.3909 -5.3908 -5.3908 -4.5330 -4.5330 -4.5295 -4.5295 -4.5156 -4.5156 -4.5110 -4.5110 -4.4961 -4.4961 -4.4926 -4.4926 k = 0.4634 0.5000 0.4634 ( 5366 PWs) bands (ev): -16.3309 -16.3309 -16.3309 -16.3309 -16.3197 -16.3197 -16.3197 -16.3197 -5.4039 -5.4039 -5.4038 -5.4038 -5.3851 -5.3851 -5.3850 -5.3850 -4.5412 -4.5412 -4.5378 -4.5378 -4.5156 -4.5156 -4.5107 -4.5106 -4.4967 -4.4966 -4.4926 -4.4925 k = 0.4512 0.5000 0.4512 ( 5364 PWs) bands (ev): -16.3329 -16.3329 -16.3329 -16.3329 -16.3178 -16.3178 -16.3178 -16.3178 -5.4035 -5.4035 -5.4033 -5.4033 -5.3784 -5.3784 -5.3782 -5.3782 -4.5509 -4.5508 -4.5473 -4.5473 -4.5163 -4.5163 -4.5115 -4.5114 -4.4975 -4.4973 -4.4932 -4.4930 k = 0.4390 0.5000 0.4390 ( 5368 PWs) bands (ev): -16.3349 -16.3349 -16.3349 -16.3349 -16.3159 -16.3159 -16.3159 -16.3159 -5.4022 -5.4022 -5.4019 -5.4019 -5.3706 -5.3706 -5.3704 -5.3704 -4.5618 -4.5618 -4.5581 -4.5581 -4.5176 -4.5176 -4.5129 -4.5129 -4.4986 -4.4986 -4.4939 -4.4939 k = 0.4268 0.5000 0.4268 ( 5368 PWs) bands (ev): -16.3369 -16.3369 -16.3369 -16.3369 -16.3140 -16.3140 -16.3140 -16.3140 -5.3999 -5.3999 -5.3996 -5.3996 -5.3618 -5.3618 -5.3615 -5.3615 -4.5736 -4.5736 -4.5698 -4.5698 -4.5193 -4.5192 -4.5147 -4.5146 -4.4998 -4.4998 -4.4949 -4.4948 k = 0.4146 0.5000 0.4146 ( 5372 PWs) bands (ev): -16.3390 -16.3390 -16.3390 -16.3390 -16.3120 -16.3120 -16.3120 -16.3120 -5.3966 -5.3966 -5.3963 -5.3963 -5.3520 -5.3520 -5.3517 -5.3517 -4.5863 -4.5863 -4.5824 -4.5824 -4.5214 -4.5213 -4.5168 -4.5168 -4.5014 -4.5013 -4.4961 -4.4961 k = 0.4024 0.5000 0.4024 ( 5362 PWs) bands (ev): -16.3412 -16.3412 -16.3412 -16.3412 -16.3100 -16.3100 -16.3100 -16.3100 -5.3925 -5.3925 -5.3922 -5.3922 -5.3412 -5.3412 -5.3409 -5.3409 -4.5999 -4.5999 -4.5959 -4.5959 -4.5238 -4.5238 -4.5192 -4.5192 -4.5031 -4.5031 -4.4975 -4.4975 k = 0.3902 0.5000 0.3902 ( 5364 PWs) bands (ev): -16.3434 -16.3434 -16.3434 -16.3434 -16.3079 -16.3079 -16.3079 -16.3079 -5.3876 -5.3876 -5.3872 -5.3872 -5.3295 -5.3295 -5.3291 -5.3291 -4.6143 -4.6143 -4.6103 -4.6103 -4.5265 -4.5265 -4.5220 -4.5219 -4.5050 -4.5050 -4.4992 -4.4992 k = 0.3780 0.5000 0.3780 ( 5348 PWs) bands (ev): -16.3457 -16.3457 -16.3457 -16.3457 -16.3058 -16.3058 -16.3058 -16.3058 -5.3818 -5.3818 -5.3813 -5.3813 -5.3168 -5.3168 -5.3164 -5.3164 -4.6294 -4.6294 -4.6253 -4.6253 -4.5295 -4.5295 -4.5249 -4.5249 -4.5072 -4.5071 -4.5011 -4.5010 k = 0.3659 0.5000 0.3659 ( 5352 PWs) bands (ev): -16.3481 -16.3481 -16.3481 -16.3481 -16.3036 -16.3036 -16.3036 -16.3036 -5.3752 -5.3752 -5.3747 -5.3747 -5.3034 -5.3034 -5.3029 -5.3029 -4.6452 -4.6452 -4.6411 -4.6411 -4.5328 -4.5328 -4.5282 -4.5282 -4.5095 -4.5095 -4.5032 -4.5032 k = 0.3537 0.5000 0.3537 ( 5352 PWs) bands (ev): -16.3506 -16.3506 -16.3506 -16.3506 -16.3014 -16.3014 -16.3014 -16.3014 -5.3679 -5.3679 -5.3673 -5.3673 -5.2891 -5.2891 -5.2886 -5.2886 -4.6617 -4.6617 -4.6575 -4.6575 -4.5364 -4.5364 -4.5317 -4.5317 -4.5120 -4.5120 -4.5054 -4.5054 k = 0.3415 0.5000 0.3415 ( 5338 PWs) bands (ev): -16.3531 -16.3531 -16.3531 -16.3531 -16.2991 -16.2991 -16.2991 -16.2991 -5.3598 -5.3598 -5.3592 -5.3592 -5.2741 -5.2741 -5.2736 -5.2736 -4.6786 -4.6786 -4.6745 -4.6745 -4.5401 -4.5401 -4.5355 -4.5355 -4.5147 -4.5147 -4.5078 -4.5078 k = 0.3293 0.5000 0.3293 ( 5322 PWs) bands (ev): -16.3556 -16.3556 -16.3556 -16.3556 -16.2967 -16.2967 -16.2967 -16.2967 -5.3511 -5.3511 -5.3504 -5.3504 -5.2584 -5.2584 -5.2579 -5.2579 -4.6961 -4.6961 -4.6919 -4.6919 -4.5441 -4.5441 -4.5394 -4.5394 -4.5175 -4.5175 -4.5103 -4.5103 k = 0.3171 0.5000 0.3171 ( 5322 PWs) bands (ev): -16.3582 -16.3582 -16.3582 -16.3582 -16.2944 -16.2944 -16.2944 -16.2944 -5.3418 -5.3418 -5.3410 -5.3410 -5.2422 -5.2422 -5.2416 -5.2416 -4.7139 -4.7139 -4.7097 -4.7097 -4.5483 -4.5483 -4.5437 -4.5437 -4.5204 -4.5204 -4.5130 -4.5130 k = 0.3049 0.5000 0.3049 ( 5332 PWs) bands (ev): -16.3608 -16.3608 -16.3608 -16.3608 -16.2920 -16.2920 -16.2920 -16.2920 -5.3319 -5.3319 -5.3310 -5.3310 -5.2255 -5.2255 -5.2248 -5.2248 -4.7321 -4.7321 -4.7279 -4.7279 -4.5527 -4.5527 -4.5482 -4.5482 -4.5235 -4.5235 -4.5158 -4.5158 k = 0.2927 0.5000 0.2927 ( 5344 PWs) bands (ev): -16.3635 -16.3635 -16.3635 -16.3635 -16.2895 -16.2895 -16.2895 -16.2895 -5.3214 -5.3214 -5.3205 -5.3205 -5.2084 -5.2084 -5.2077 -5.2077 -4.7506 -4.7506 -4.7462 -4.7462 -4.5574 -4.5574 -4.5529 -4.5529 -4.5267 -4.5267 -4.5187 -4.5187 k = 0.2805 0.5000 0.2805 ( 5336 PWs) bands (ev): -16.3661 -16.3661 -16.3661 -16.3661 -16.2871 -16.2871 -16.2871 -16.2871 -5.3104 -5.3104 -5.3094 -5.3094 -5.1909 -5.1909 -5.1901 -5.1901 -4.7690 -4.7690 -4.7647 -4.7647 -4.5623 -4.5623 -4.5578 -4.5578 -4.5299 -4.5298 -4.5216 -4.5216 k = 0.2683 0.5000 0.2683 ( 5324 PWs) bands (ev): -16.3688 -16.3688 -16.3688 -16.3688 -16.2847 -16.2847 -16.2847 -16.2847 -5.2990 -5.2990 -5.2978 -5.2978 -5.1732 -5.1732 -5.1723 -5.1723 -4.7876 -4.7876 -4.7831 -4.7831 -4.5674 -4.5673 -4.5630 -4.5630 -4.5330 -4.5330 -4.5245 -4.5245 k = 0.2561 0.5000 0.2561 ( 5316 PWs) bands (ev): -16.3715 -16.3715 -16.3715 -16.3715 -16.2822 -16.2822 -16.2822 -16.2822 -5.2872 -5.2872 -5.2859 -5.2859 -5.1554 -5.1554 -5.1544 -5.1544 -4.8060 -4.8060 -4.8015 -4.8015 -4.5727 -4.5727 -4.5684 -4.5684 -4.5362 -4.5362 -4.5274 -4.5274 k = 0.2439 0.5000 0.2439 ( 5320 PWs) bands (ev): -16.3741 -16.3741 -16.3741 -16.3741 -16.2798 -16.2798 -16.2798 -16.2798 -5.2750 -5.2750 -5.2736 -5.2736 -5.1376 -5.1376 -5.1365 -5.1365 -4.8244 -4.8244 -4.8198 -4.8198 -4.5783 -4.5783 -4.5741 -4.5741 -4.5393 -4.5392 -4.5302 -4.5302 k = 0.2317 0.5000 0.2317 ( 5320 PWs) bands (ev): -16.3767 -16.3767 -16.3767 -16.3767 -16.2774 -16.2774 -16.2774 -16.2774 -5.2626 -5.2626 -5.2610 -5.2610 -5.1198 -5.1198 -5.1187 -5.1187 -4.8425 -4.8425 -4.8378 -4.8378 -4.5842 -4.5841 -4.5800 -4.5800 -4.5422 -4.5422 -4.5328 -4.5328 k = 0.2195 0.5000 0.2195 ( 5328 PWs) bands (ev): -16.3793 -16.3793 -16.3793 -16.3793 -16.2750 -16.2750 -16.2750 -16.2750 -5.2499 -5.2499 -5.2482 -5.2482 -5.1023 -5.1023 -5.1011 -5.1011 -4.8602 -4.8602 -4.8554 -4.8554 -4.5903 -4.5903 -4.5862 -4.5862 -4.5450 -4.5450 -4.5353 -4.5353 k = 0.2073 0.5000 0.2073 ( 5328 PWs) bands (ev): -16.3818 -16.3818 -16.3818 -16.3818 -16.2727 -16.2727 -16.2727 -16.2727 -5.2371 -5.2371 -5.2352 -5.2352 -5.0851 -5.0851 -5.0838 -5.0838 -4.8775 -4.8775 -4.8725 -4.8725 -4.5966 -4.5966 -4.5927 -4.5927 -4.5475 -4.5475 -4.5376 -4.5376 k = 0.1951 0.5000 0.1951 ( 5320 PWs) bands (ev): -16.3843 -16.3843 -16.3843 -16.3843 -16.2704 -16.2704 -16.2704 -16.2704 -5.2242 -5.2242 -5.2221 -5.2221 -5.0683 -5.0683 -5.0669 -5.0669 -4.8942 -4.8942 -4.8890 -4.8890 -4.6032 -4.6032 -4.5993 -4.5993 -4.5498 -4.5498 -4.5397 -4.5396 k = 0.1829 0.5000 0.1829 ( 5328 PWs) bands (ev): -16.3867 -16.3867 -16.3867 -16.3867 -16.2682 -16.2682 -16.2682 -16.2682 -5.2113 -5.2113 -5.2090 -5.2090 -5.0522 -5.0522 -5.0506 -5.0506 -4.9102 -4.9102 -4.9049 -4.9049 -4.6100 -4.6100 -4.6062 -4.6062 -4.5518 -4.5518 -4.5414 -4.5414 k = 0.1707 0.5000 0.1707 ( 5308 PWs) bands (ev): -16.3890 -16.3890 -16.3890 -16.3890 -16.2661 -16.2661 -16.2661 -16.2661 -5.1984 -5.1984 -5.1959 -5.1959 -5.0368 -5.0368 -5.0350 -5.0350 -4.9253 -4.9253 -4.9197 -4.9197 -4.6169 -4.6169 -4.6133 -4.6132 -4.5535 -4.5535 -4.5428 -4.5428 k = 0.1585 0.5000 0.1585 ( 5312 PWs) bands (ev): -16.3911 -16.3911 -16.3911 -16.3911 -16.2640 -16.2640 -16.2640 -16.2640 -5.1858 -5.1858 -5.1829 -5.1829 -5.0226 -5.0226 -5.0204 -5.0204 -4.9394 -4.9394 -4.9335 -4.9335 -4.6241 -4.6241 -4.6205 -4.6205 -4.5548 -4.5548 -4.5440 -4.5439 k = 0.1463 0.5000 0.1463 ( 5324 PWs) bands (ev): -16.3932 -16.3932 -16.3932 -16.3932 -16.2621 -16.2621 -16.2621 -16.2621 -5.1735 -5.1735 -5.1703 -5.1703 -5.0100 -5.0100 -5.0072 -5.0072 -4.9519 -4.9519 -4.9457 -4.9457 -4.6314 -4.6314 -4.6279 -4.6279 -4.5558 -4.5558 -4.5448 -4.5448 k = 0.1341 0.5000 0.1341 ( 5324 PWs) bands (ev): -16.3952 -16.3952 -16.3952 -16.3952 -16.2603 -16.2603 -16.2603 -16.2603 -5.1615 -5.1615 -5.1580 -5.1580 -5.0004 -5.0004 -4.9966 -4.9966 -4.9615 -4.9615 -4.9551 -4.9551 -4.6386 -4.6386 -4.6352 -4.6352 -4.5564 -4.5564 -4.5452 -4.5451 k = 0.1220 0.5000 0.1220 ( 5322 PWs) bands (ev): -16.3970 -16.3970 -16.3970 -16.3970 -16.2586 -16.2586 -16.2586 -16.2586 -5.1501 -5.1501 -5.1462 -5.1462 -4.9970 -4.9970 -4.9916 -4.9916 -4.9646 -4.9646 -4.9589 -4.9589 -4.6458 -4.6458 -4.6425 -4.6425 -4.5566 -4.5566 -4.5452 -4.5452 k = 0.1098 0.5000 0.1098 ( 5318 PWs) bands (ev): -16.3986 -16.3986 -16.3986 -16.3986 -16.2570 -16.2570 -16.2570 -16.2570 -5.1394 -5.1394 -5.1350 -5.1350 -5.0008 -5.0008 -4.9946 -4.9946 -4.9595 -4.9595 -4.9554 -4.9554 -4.6529 -4.6529 -4.6497 -4.6497 -4.5564 -4.5564 -4.5449 -4.5449 k = 0.0976 0.5000 0.0976 ( 5328 PWs) bands (ev): -16.4002 -16.4002 -16.4002 -16.4002 -16.2556 -16.2556 -16.2556 -16.2556 -5.1295 -5.1295 -5.1247 -5.1247 -5.0079 -5.0079 -5.0009 -5.0009 -4.9514 -4.9514 -4.9482 -4.9482 -4.6598 -4.6598 -4.6567 -4.6567 -4.5559 -4.5559 -4.5443 -4.5442 k = 0.0854 0.5000 0.0854 ( 5328 PWs) bands (ev): -16.4015 -16.4015 -16.4015 -16.4015 -16.2543 -16.2543 -16.2543 -16.2543 -5.1206 -5.1206 -5.1153 -5.1153 -5.0151 -5.0151 -5.0076 -5.0076 -4.9430 -4.9430 -4.9404 -4.9404 -4.6662 -4.6662 -4.6633 -4.6633 -4.5550 -4.5550 -4.5434 -4.5434 k = 0.0732 0.5000 0.0732 ( 5344 PWs) bands (ev): -16.4027 -16.4027 -16.4027 -16.4027 -16.2532 -16.2532 -16.2532 -16.2532 -5.1129 -5.1129 -5.1071 -5.1071 -5.0215 -5.0215 -5.0137 -5.0137 -4.9353 -4.9353 -4.9331 -4.9331 -4.6722 -4.6722 -4.6695 -4.6695 -4.5538 -4.5538 -4.5424 -4.5423 k = 0.0610 0.5000 0.0610 ( 5336 PWs) bands (ev): -16.4037 -16.4037 -16.4037 -16.4037 -16.2523 -16.2523 -16.2523 -16.2523 -5.1063 -5.1063 -5.1003 -5.1003 -5.0267 -5.0267 -5.0186 -5.0186 -4.9286 -4.9286 -4.9266 -4.9266 -4.6776 -4.6776 -4.6751 -4.6751 -4.5523 -4.5523 -4.5411 -4.5411 k = 0.0488 0.5000 0.0488 ( 5336 PWs) bands (ev): -16.4046 -16.4046 -16.4046 -16.4046 -16.2515 -16.2515 -16.2515 -16.2515 -5.1011 -5.1011 -5.0950 -5.0950 -5.0306 -5.0306 -5.0224 -5.0224 -4.9230 -4.9230 -4.9211 -4.9211 -4.6822 -4.6822 -4.6799 -4.6799 -4.5505 -4.5504 -4.5399 -4.5399 k = 0.0366 0.5000 0.0366 ( 5348 PWs) bands (ev): -16.4052 -16.4052 -16.4052 -16.4052 -16.2509 -16.2509 -16.2509 -16.2509 -5.0973 -5.0973 -5.0912 -5.0912 -5.0332 -5.0332 -5.0251 -5.0251 -4.9186 -4.9186 -4.9169 -4.9169 -4.6860 -4.6860 -4.6838 -4.6838 -4.5486 -4.5486 -4.5391 -4.5391 k = 0.0244 0.5000 0.0244 ( 5338 PWs) bands (ev): -16.4057 -16.4057 -16.4057 -16.4057 -16.2504 -16.2504 -16.2504 -16.2504 -5.0946 -5.0946 -5.0888 -5.0888 -5.0346 -5.0346 -5.0268 -5.0268 -4.9153 -4.9153 -4.9138 -4.9138 -4.6887 -4.6887 -4.6867 -4.6867 -4.5465 -4.5465 -4.5388 -4.5387 k = 0.0122 0.5000 0.0122 ( 5346 PWs) bands (ev): -16.4060 -16.4060 -16.4060 -16.4060 -16.2501 -16.2501 -16.2501 -16.2501 -5.0931 -5.0931 -5.0876 -5.0876 -5.0353 -5.0353 -5.0277 -5.0277 -4.9134 -4.9134 -4.9119 -4.9119 -4.6904 -4.6904 -4.6886 -4.6886 -4.5448 -4.5448 -4.5393 -4.5393 k = 0.0000 0.5000-0.0000 ( 5358 PWs) bands (ev): -16.4061 -16.4061 -16.4061 -16.4061 -16.2500 -16.2500 -16.2500 -16.2500 -5.0926 -5.0926 -5.0872 -5.0872 -5.0355 -5.0355 -5.0280 -5.0280 -4.9128 -4.9128 -4.9113 -4.9113 -4.6910 -4.6910 -4.6892 -4.6892 -4.5440 -4.5440 -4.5397 -4.5397 k = 0.5000 0.5000-0.0000 ( 5280 PWs) bands (ev): -16.3612 -16.3612 -16.3612 -16.3612 -16.2930 -16.2930 -16.2930 -16.2930 -5.1891 -5.1891 -5.1891 -5.1891 -5.1007 -5.1007 -5.1007 -5.1007 -4.8877 -4.8877 -4.8877 -4.8877 -4.7119 -4.7119 -4.7119 -4.7119 -4.4954 -4.4954 -4.4953 -4.4953 k = 0.5000 0.5000 0.0172 ( 5320 PWs) bands (ev): -16.3612 -16.3612 -16.3612 -16.3612 -16.2930 -16.2930 -16.2930 -16.2930 -5.1907 -5.1907 -5.1907 -5.1907 -5.1020 -5.1020 -5.1020 -5.1020 -4.8861 -4.8861 -4.8861 -4.8861 -4.7110 -4.7110 -4.7110 -4.7110 -4.4954 -4.4954 -4.4953 -4.4953 k = 0.5000 0.5000 0.0345 ( 5320 PWs) bands (ev): -16.3610 -16.3610 -16.3610 -16.3610 -16.2932 -16.2932 -16.2932 -16.2932 -5.1949 -5.1949 -5.1949 -5.1949 -5.1056 -5.1056 -5.1056 -5.1056 -4.8812 -4.8812 -4.8812 -4.8812 -4.7081 -4.7081 -4.7080 -4.7080 -4.4952 -4.4952 -4.4951 -4.4951 k = 0.5000 0.5000 0.0517 ( 5328 PWs) bands (ev): -16.3607 -16.3607 -16.3607 -16.3607 -16.2934 -16.2934 -16.2934 -16.2934 -5.2016 -5.2016 -5.2015 -5.2015 -5.1114 -5.1114 -5.1114 -5.1114 -4.8734 -4.8734 -4.8733 -4.8733 -4.7034 -4.7034 -4.7031 -4.7031 -4.4949 -4.4949 -4.4948 -4.4948 k = 0.5000 0.5000 0.0690 ( 5336 PWs) bands (ev): -16.3604 -16.3604 -16.3604 -16.3604 -16.2937 -16.2937 -16.2937 -16.2937 -5.2103 -5.2103 -5.2102 -5.2102 -5.1193 -5.1193 -5.1192 -5.1192 -4.8631 -4.8631 -4.8630 -4.8630 -4.6970 -4.6970 -4.6967 -4.6967 -4.4945 -4.4945 -4.4943 -4.4943 k = 0.5000 0.5000 0.0862 ( 5336 PWs) bands (ev): -16.3599 -16.3599 -16.3599 -16.3599 -16.2941 -16.2941 -16.2941 -16.2941 -5.2206 -5.2206 -5.2205 -5.2205 -5.1289 -5.1289 -5.1288 -5.1288 -4.8507 -4.8507 -4.8505 -4.8505 -4.6892 -4.6892 -4.6889 -4.6889 -4.4940 -4.4940 -4.4937 -4.4937 k = 0.5000 0.5000 0.1034 ( 5336 PWs) bands (ev): -16.3593 -16.3593 -16.3593 -16.3593 -16.2946 -16.2946 -16.2946 -16.2946 -5.2321 -5.2321 -5.2320 -5.2320 -5.1399 -5.1399 -5.1398 -5.1398 -4.8366 -4.8366 -4.8364 -4.8364 -4.6804 -4.6804 -4.6800 -4.6800 -4.4933 -4.4933 -4.4930 -4.4929 k = 0.5000 0.5000 0.1207 ( 5336 PWs) bands (ev): -16.3586 -16.3586 -16.3586 -16.3586 -16.2952 -16.2952 -16.2952 -16.2952 -5.2445 -5.2445 -5.2443 -5.2443 -5.1522 -5.1522 -5.1521 -5.1521 -4.8213 -4.8213 -4.8211 -4.8211 -4.6707 -4.6707 -4.6702 -4.6702 -4.4925 -4.4925 -4.4921 -4.4921 k = 0.5000 0.5000 0.1379 ( 5352 PWs) bands (ev): -16.3578 -16.3578 -16.3578 -16.3578 -16.2958 -16.2958 -16.2958 -16.2958 -5.2573 -5.2573 -5.2572 -5.2572 -5.1654 -5.1654 -5.1653 -5.1653 -4.8051 -4.8051 -4.8049 -4.8049 -4.6605 -4.6605 -4.6599 -4.6599 -4.4917 -4.4917 -4.4912 -4.4912 k = 0.5000 0.5000 0.1552 ( 5352 PWs) bands (ev): -16.3569 -16.3569 -16.3569 -16.3569 -16.2966 -16.2966 -16.2966 -16.2966 -5.2703 -5.2703 -5.2702 -5.2702 -5.1793 -5.1793 -5.1792 -5.1792 -4.7882 -4.7882 -4.7879 -4.7879 -4.6499 -4.6499 -4.6493 -4.6493 -4.4908 -4.4908 -4.4902 -4.4902 k = 0.5000 0.5000 0.1724 ( 5352 PWs) bands (ev): -16.3559 -16.3559 -16.3559 -16.3559 -16.2974 -16.2974 -16.2974 -16.2974 -5.2833 -5.2833 -5.2832 -5.2832 -5.1937 -5.1937 -5.1936 -5.1936 -4.7709 -4.7709 -4.7706 -4.7706 -4.6391 -4.6391 -4.6384 -4.6384 -4.4898 -4.4898 -4.4891 -4.4891 k = 0.5000 0.5000 0.1897 ( 5348 PWs) bands (ev): -16.3548 -16.3548 -16.3548 -16.3548 -16.2983 -16.2983 -16.2983 -16.2983 -5.2961 -5.2961 -5.2960 -5.2960 -5.2084 -5.2084 -5.2082 -5.2082 -4.7533 -4.7533 -4.7530 -4.7530 -4.6284 -4.6284 -4.6275 -4.6275 -4.4887 -4.4887 -4.4880 -4.4879 k = 0.5000 0.5000 0.2069 ( 5348 PWs) bands (ev): -16.3536 -16.3536 -16.3536 -16.3536 -16.2993 -16.2993 -16.2993 -16.2993 -5.3086 -5.3086 -5.3084 -5.3084 -5.2232 -5.2232 -5.2230 -5.2230 -4.7358 -4.7358 -4.7355 -4.7355 -4.6177 -4.6177 -4.6168 -4.6168 -4.4876 -4.4876 -4.4868 -4.4867 k = 0.5000 0.5000 0.2241 ( 5332 PWs) bands (ev): -16.3524 -16.3524 -16.3524 -16.3524 -16.3003 -16.3003 -16.3003 -16.3003 -5.3206 -5.3206 -5.3204 -5.3204 -5.2379 -5.2379 -5.2378 -5.2378 -4.7182 -4.7182 -4.7179 -4.7179 -4.6073 -4.6073 -4.6063 -4.6063 -4.4866 -4.4865 -4.4856 -4.4856 k = 0.5000 0.5000 0.2414 ( 5324 PWs) bands (ev): -16.3510 -16.3510 -16.3510 -16.3510 -16.3015 -16.3015 -16.3015 -16.3015 -5.3320 -5.3320 -5.3319 -5.3319 -5.2526 -5.2526 -5.2525 -5.2525 -4.7010 -4.7010 -4.7006 -4.7006 -4.5973 -4.5973 -4.5962 -4.5962 -4.4856 -4.4855 -4.4844 -4.4844 k = 0.5000 0.5000 0.2586 ( 5324 PWs) bands (ev): -16.3496 -16.3496 -16.3496 -16.3496 -16.3027 -16.3027 -16.3027 -16.3027 -5.3428 -5.3428 -5.3427 -5.3427 -5.2670 -5.2670 -5.2669 -5.2669 -4.6840 -4.6840 -4.6835 -4.6835 -4.5877 -4.5877 -4.5865 -4.5865 -4.4847 -4.4847 -4.4834 -4.4834 k = 0.5000 0.5000 0.2759 ( 5332 PWs) bands (ev): -16.3481 -16.3481 -16.3481 -16.3481 -16.3039 -16.3039 -16.3039 -16.3039 -5.3529 -5.3529 -5.3528 -5.3528 -5.2810 -5.2810 -5.2809 -5.2809 -4.6674 -4.6674 -4.6669 -4.6669 -4.5787 -4.5787 -4.5773 -4.5773 -4.4839 -4.4839 -4.4825 -4.4825 k = 0.5000 0.5000 0.2931 ( 5340 PWs) bands (ev): -16.3466 -16.3466 -16.3466 -16.3466 -16.3053 -16.3053 -16.3053 -16.3053 -5.3622 -5.3622 -5.3621 -5.3621 -5.2946 -5.2946 -5.2945 -5.2945 -4.6514 -4.6514 -4.6508 -4.6508 -4.5701 -4.5701 -4.5686 -4.5686 -4.4834 -4.4834 -4.4818 -4.4818 k = 0.5000 0.5000 0.3103 ( 5348 PWs) bands (ev): -16.3450 -16.3450 -16.3450 -16.3450 -16.3067 -16.3067 -16.3067 -16.3067 -5.3707 -5.3707 -5.3706 -5.3706 -5.3077 -5.3077 -5.3075 -5.3075 -4.6359 -4.6359 -4.6352 -4.6352 -4.5620 -4.5620 -4.5604 -4.5604 -4.4831 -4.4830 -4.4813 -4.4812 k = 0.5000 0.5000 0.3276 ( 5348 PWs) bands (ev): -16.3434 -16.3434 -16.3434 -16.3434 -16.3081 -16.3081 -16.3081 -16.3081 -5.3783 -5.3783 -5.3782 -5.3782 -5.3201 -5.3201 -5.3200 -5.3200 -4.6210 -4.6210 -4.6203 -4.6203 -4.5545 -4.5545 -4.5526 -4.5526 -4.4831 -4.4830 -4.4810 -4.4810 k = 0.5000 0.5000 0.3448 ( 5364 PWs) bands (ev): -16.3417 -16.3417 -16.3417 -16.3417 -16.3097 -16.3097 -16.3097 -16.3097 -5.3849 -5.3849 -5.3848 -5.3848 -5.3319 -5.3319 -5.3317 -5.3317 -4.6069 -4.6069 -4.6061 -4.6061 -4.5476 -4.5476 -4.5455 -4.5455 -4.4836 -4.4836 -4.4813 -4.4813 k = 0.5000 0.5000 0.3621 ( 5376 PWs) bands (ev): -16.3399 -16.3399 -16.3399 -16.3399 -16.3112 -16.3112 -16.3112 -16.3112 -5.3907 -5.3907 -5.3905 -5.3905 -5.3429 -5.3429 -5.3428 -5.3428 -4.5935 -4.5935 -4.5926 -4.5926 -4.5411 -4.5411 -4.5388 -4.5388 -4.4844 -4.4844 -4.4819 -4.4819 k = 0.5000 0.5000 0.3793 ( 5380 PWs) bands (ev): -16.3382 -16.3382 -16.3382 -16.3382 -16.3129 -16.3129 -16.3129 -16.3129 -5.3953 -5.3953 -5.3952 -5.3952 -5.3531 -5.3531 -5.3530 -5.3530 -4.5809 -4.5809 -4.5798 -4.5798 -4.5353 -4.5353 -4.5326 -4.5326 -4.4857 -4.4857 -4.4829 -4.4829 k = 0.5000 0.5000 0.3966 ( 5380 PWs) bands (ev): -16.3364 -16.3364 -16.3364 -16.3364 -16.3145 -16.3145 -16.3145 -16.3145 -5.3990 -5.3990 -5.3989 -5.3989 -5.3625 -5.3625 -5.3624 -5.3624 -4.5691 -4.5691 -4.5679 -4.5679 -4.5299 -4.5299 -4.5269 -4.5269 -4.4874 -4.4874 -4.4842 -4.4842 k = 0.5000 0.5000 0.4138 ( 5372 PWs) bands (ev): -16.3345 -16.3345 -16.3345 -16.3345 -16.3163 -16.3163 -16.3163 -16.3163 -5.4017 -5.4017 -5.4015 -5.4015 -5.3710 -5.3710 -5.3709 -5.3709 -4.5583 -4.5583 -4.5568 -4.5568 -4.5252 -4.5252 -4.5217 -4.5217 -4.4894 -4.4894 -4.4859 -4.4859 k = 0.5000 0.5000 0.4310 ( 5364 PWs) bands (ev): -16.3327 -16.3327 -16.3327 -16.3327 -16.3180 -16.3180 -16.3180 -16.3180 -5.4032 -5.4032 -5.4031 -5.4031 -5.3786 -5.3786 -5.3785 -5.3785 -4.5484 -4.5484 -4.5467 -4.5467 -4.5212 -4.5212 -4.5171 -4.5171 -4.4917 -4.4917 -4.4878 -4.4878 k = 0.5000 0.5000 0.4483 ( 5372 PWs) bands (ev): -16.3308 -16.3308 -16.3308 -16.3308 -16.3198 -16.3198 -16.3198 -16.3198 -5.4038 -5.4038 -5.4037 -5.4037 -5.3852 -5.3852 -5.3851 -5.3851 -4.5398 -4.5397 -4.5375 -4.5375 -4.5182 -4.5181 -4.5135 -4.5135 -4.4939 -4.4937 -4.4896 -4.4892 k = 0.5000 0.5000 0.4655 ( 5400 PWs) bands (ev): -16.3290 -16.3290 -16.3290 -16.3290 -16.3216 -16.3216 -16.3216 -16.3216 -5.4034 -5.4034 -5.4033 -5.4033 -5.3909 -5.3909 -5.3908 -5.3908 -4.5325 -4.5325 -4.5295 -4.5295 -4.5165 -4.5165 -4.5118 -4.5118 -4.4954 -4.4954 -4.4914 -4.4913 k = 0.5000 0.5000 0.4828 ( 5400 PWs) bands (ev): -16.3271 -16.3271 -16.3271 -16.3271 -16.3234 -16.3234 -16.3234 -16.3234 -5.4018 -5.4018 -5.4017 -5.4017 -5.3956 -5.3956 -5.3955 -5.3955 -4.5268 -4.5268 -4.5224 -4.5224 -4.5163 -4.5163 -4.5129 -4.5129 -4.4949 -4.4949 -4.4923 -4.4923 k = 0.5000 0.5000 0.5000 ( 5400 PWs) bands (ev): -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -16.3253 -5.3992 -5.3992 -5.3992 -5.3992 -5.3992 -5.3992 -5.3990 -5.3990 -4.5244 -4.5244 -4.5167 -4.5167 -4.5167 -4.5167 -4.5167 -4.5167 -4.4926 -4.4926 -4.4926 -4.4926 Writing output data file N2.save init_run : 0.32s CPU 0.21s WALL ( 1 calls) electrons : 107.04s CPU 57.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.14s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 107.04s CPU 57.83s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.02s WALL ( 1 calls) v_h : 0.02s CPU 0.01s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 226 calls) cegterg : 95.23s CPU 50.82s WALL ( 226 calls) Called by sum_band: Called by *egterg: h_psi : 69.40s CPU 37.37s WALL ( 2693 calls) s_psi : 1.17s CPU 0.68s WALL ( 2693 calls) g_psi : 0.15s CPU 0.09s WALL ( 2241 calls) cdiaghg : 24.11s CPU 12.56s WALL ( 2467 calls) cegterg:over : 3.74s CPU 1.96s WALL ( 2241 calls) cegterg:upda : 3.12s CPU 1.65s WALL ( 2241 calls) cegterg:last : 1.74s CPU 0.96s WALL ( 687 calls) cdiaghg:chol : 1.39s CPU 0.71s WALL ( 2467 calls) cdiaghg:inve : 0.46s CPU 0.23s WALL ( 2467 calls) cdiaghg:para : 1.46s CPU 0.73s WALL ( 4934 calls) Called by h_psi: h_psi:vloc : 65.63s CPU 35.38s WALL ( 2693 calls) h_psi:vnl : 3.59s CPU 1.91s WALL ( 2693 calls) add_vuspsi : 1.74s CPU 0.87s WALL ( 2693 calls) General routines calbec : 1.83s CPU 1.04s WALL ( 2693 calls) fft : 0.07s CPU 0.04s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 61.20s CPU 33.20s WALL ( 237752 calls) interpolate : 0.04s CPU 0.02s WALL ( 4 calls) davcio : 0.47s CPU 0.49s WALL ( 452 calls) Parallel routines fft_scatter : 28.08s CPU 15.40s WALL ( 237775 calls) PWSCF : 1m54.48s CPU 1m10.55s WALL This run was terminated on: 4:26:18 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. 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