Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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: ./Zr2SN2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 28 18 5 1312 638 104 Max 30 19 7 1319 654 110 Sum 1039 649 199 47331 23311 3827 bravais-lattice index = 14 lattice parameter (alat) = 6.8125 a.u. unit-cell volume = 487.0025 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.812462 celldm(2)= 1.000000 celldm(3)= 1.778641 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.778641 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.562227 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 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 S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 364 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0098039 0.0056603 -0.0000000), wk = 0.0027473 k( 3) = ( 0.0196078 0.0113206 -0.0000000), wk = 0.0027473 k( 4) = ( 0.0294118 0.0169809 -0.0000000), wk = 0.0027473 k( 5) = ( 0.0392157 0.0226412 -0.0000000), wk = 0.0027473 k( 6) = ( 0.0490196 0.0283015 -0.0000000), wk = 0.0027473 k( 7) = ( 0.0588235 0.0339618 -0.0000000), wk = 0.0027473 k( 8) = ( 0.0686275 0.0396221 -0.0000000), wk = 0.0027473 k( 9) = ( 0.0784314 0.0452824 -0.0000000), wk = 0.0027473 k( 10) = ( 0.0882353 0.0509427 -0.0000000), wk = 0.0027473 k( 11) = ( 0.0980392 0.0566030 -0.0000000), wk = 0.0027473 k( 12) = ( 0.1078431 0.0622633 -0.0000000), wk = 0.0027473 k( 13) = ( 0.1176471 0.0679236 -0.0000000), wk = 0.0027473 k( 14) = ( 0.1274510 0.0735839 -0.0000000), wk = 0.0027473 k( 15) = ( 0.1372549 0.0792442 -0.0000000), wk = 0.0027473 k( 16) = ( 0.1470588 0.0849044 -0.0000000), wk = 0.0027473 k( 17) = ( 0.1568627 0.0905648 -0.0000000), wk = 0.0027473 k( 18) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0027473 k( 19) = ( 0.1764706 0.1018853 -0.0000000), wk = 0.0027473 k( 20) = ( 0.1862745 0.1075456 -0.0000000), wk = 0.0027473 k( 21) = ( 0.1960784 0.1132059 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2058823 0.1188662 -0.0000000), wk = 0.0027473 k( 23) = ( 0.2156863 0.1245265 -0.0000000), wk = 0.0027473 k( 24) = ( 0.2254902 0.1301868 -0.0000000), wk = 0.0027473 k( 25) = ( 0.2352941 0.1358471 -0.0000000), wk = 0.0027473 k( 26) = ( 0.2450980 0.1415074 -0.0000000), wk = 0.0027473 k( 27) = ( 0.2549020 0.1471677 -0.0000000), wk = 0.0027473 k( 28) = ( 0.2647059 0.1528280 -0.0000000), wk = 0.0027473 k( 29) = ( 0.2745098 0.1584883 -0.0000000), wk = 0.0027473 k( 30) = ( 0.2843137 0.1641486 -0.0000000), wk = 0.0027473 k( 31) = ( 0.2941177 0.1698089 -0.0000000), wk = 0.0027473 k( 32) = ( 0.3039216 0.1754692 -0.0000000), wk = 0.0027473 k( 33) = ( 0.3137255 0.1811295 -0.0000000), wk = 0.0027473 k( 34) = ( 0.3235294 0.1867898 -0.0000000), wk = 0.0027473 k( 35) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0027473 k( 36) = ( 0.3431373 0.1981104 -0.0000000), wk = 0.0027473 k( 37) = ( 0.3529412 0.2037707 -0.0000000), wk = 0.0027473 k( 38) = ( 0.3627451 0.2094310 -0.0000000), wk = 0.0027473 k( 39) = ( 0.3725490 0.2150913 -0.0000000), wk = 0.0027473 k( 40) = ( 0.3823529 0.2207516 -0.0000000), wk = 0.0027473 k( 41) = ( 0.3921569 0.2264119 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4019608 0.2320722 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4117647 0.2377325 -0.0000000), wk = 0.0027473 k( 44) = ( 0.4215686 0.2433928 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4313726 0.2490531 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4411765 0.2547134 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4509804 0.2603736 -0.0000000), wk = 0.0027473 k( 48) = ( 0.4607843 0.2660339 -0.0000000), wk = 0.0027473 k( 49) = ( 0.4705882 0.2716942 -0.0000000), wk = 0.0027473 k( 50) = ( 0.4803922 0.2773545 -0.0000000), wk = 0.0027473 k( 51) = ( 0.4901961 0.2830148 -0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 53) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 54) = ( 0.4944444 0.2982976 -0.0000000), wk = 0.0027473 k( 55) = ( 0.4888889 0.3079201 -0.0000000), wk = 0.0027473 k( 56) = ( 0.4833333 0.3175426 -0.0000000), wk = 0.0027473 k( 57) = ( 0.4777778 0.3271651 -0.0000000), wk = 0.0027473 k( 58) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0027473 k( 59) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0027473 k( 60) = ( 0.4611111 0.3560327 -0.0000000), wk = 0.0027473 k( 61) = ( 0.4555556 0.3656552 -0.0000000), wk = 0.0027473 k( 62) = ( 0.4500000 0.3752777 -0.0000000), wk = 0.0027473 k( 63) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0027473 k( 64) = ( 0.4388889 0.3945227 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0027473 k( 66) = ( 0.4277778 0.4137677 -0.0000000), wk = 0.0027473 k( 67) = ( 0.4222222 0.4233902 -0.0000000), wk = 0.0027473 k( 68) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0027473 k( 69) = ( 0.4111111 0.4426352 -0.0000000), wk = 0.0027473 k( 70) = ( 0.4055556 0.4522577 -0.0000000), wk = 0.0027473 k( 71) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0027473 k( 72) = ( 0.3944444 0.4715027 -0.0000000), wk = 0.0027473 k( 73) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0027473 k( 74) = ( 0.3833333 0.4907477 -0.0000000), wk = 0.0027473 k( 75) = ( 0.3777778 0.5003702 -0.0000000), wk = 0.0027473 k( 76) = ( 0.3722222 0.5099927 -0.0000000), wk = 0.0027473 k( 77) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0027473 k( 78) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0027473 k( 79) = ( 0.3555556 0.5388603 -0.0000000), wk = 0.0027473 k( 80) = ( 0.3500000 0.5484828 -0.0000000), wk = 0.0027473 k( 81) = ( 0.3444444 0.5581053 -0.0000000), wk = 0.0027473 k( 82) = ( 0.3388889 0.5677278 -0.0000000), wk = 0.0027473 k( 83) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 84) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 85) = ( 0.3276836 0.5675647 -0.0000000), wk = 0.0027473 k( 86) = ( 0.3220339 0.5577791 -0.0000000), wk = 0.0027473 k( 87) = ( 0.3163842 0.5479935 -0.0000000), wk = 0.0027473 k( 88) = ( 0.3107345 0.5382079 -0.0000000), wk = 0.0027473 k( 89) = ( 0.3050848 0.5284223 -0.0000000), wk = 0.0027473 k( 90) = ( 0.2994350 0.5186367 -0.0000000), wk = 0.0027473 k( 91) = ( 0.2937853 0.5088511 -0.0000000), wk = 0.0027473 k( 92) = ( 0.2881356 0.4990655 -0.0000000), wk = 0.0027473 k( 93) = ( 0.2824859 0.4892799 -0.0000000), wk = 0.0027473 k( 94) = ( 0.2768362 0.4794943 -0.0000000), wk = 0.0027473 k( 95) = ( 0.2711864 0.4697087 -0.0000000), wk = 0.0027473 k( 96) = ( 0.2655367 0.4599231 -0.0000000), wk = 0.0027473 k( 97) = ( 0.2598870 0.4501375 -0.0000000), wk = 0.0027473 k( 98) = ( 0.2542373 0.4403519 -0.0000000), wk = 0.0027473 k( 99) = ( 0.2485876 0.4305663 -0.0000000), wk = 0.0027473 k( 100) = ( 0.2429379 0.4207807 -0.0000000), wk = 0.0027473 k( 101) = ( 0.2372881 0.4109951 -0.0000000), wk = 0.0027473 k( 102) = ( 0.2316384 0.4012095 -0.0000000), wk = 0.0027473 k( 103) = ( 0.2259887 0.3914239 -0.0000000), wk = 0.0027473 k( 104) = ( 0.2203390 0.3816383 -0.0000000), wk = 0.0027473 k( 105) = ( 0.2146893 0.3718527 -0.0000000), wk = 0.0027473 k( 106) = ( 0.2090395 0.3620671 -0.0000000), wk = 0.0027473 k( 107) = ( 0.2033898 0.3522815 -0.0000000), wk = 0.0027473 k( 108) = ( 0.1977401 0.3424959 -0.0000000), wk = 0.0027473 k( 109) = ( 0.1920904 0.3327103 -0.0000000), wk = 0.0027473 k( 110) = ( 0.1864407 0.3229247 -0.0000000), wk = 0.0027473 k( 111) = ( 0.1807910 0.3131391 -0.0000000), wk = 0.0027473 k( 112) = ( 0.1751412 0.3033535 -0.0000000), wk = 0.0027473 k( 113) = ( 0.1694915 0.2935679 -0.0000000), wk = 0.0027473 k( 114) = ( 0.1638418 0.2837823 -0.0000000), wk = 0.0027473 k( 115) = ( 0.1581921 0.2739967 -0.0000000), wk = 0.0027473 k( 116) = ( 0.1525424 0.2642111 -0.0000000), wk = 0.0027473 k( 117) = ( 0.1468927 0.2544256 -0.0000000), wk = 0.0027473 k( 118) = ( 0.1412429 0.2446399 -0.0000000), wk = 0.0027473 k( 119) = ( 0.1355932 0.2348543 -0.0000000), wk = 0.0027473 k( 120) = ( 0.1299435 0.2250687 -0.0000000), wk = 0.0027473 k( 121) = ( 0.1242938 0.2152832 -0.0000000), wk = 0.0027473 k( 122) = ( 0.1186441 0.2054976 -0.0000000), wk = 0.0027473 k( 123) = ( 0.1129943 0.1957120 -0.0000000), wk = 0.0027473 k( 124) = ( 0.1073446 0.1859264 -0.0000000), wk = 0.0027473 k( 125) = ( 0.1016949 0.1761408 -0.0000000), wk = 0.0027473 k( 126) = ( 0.0960452 0.1663552 -0.0000000), wk = 0.0027473 k( 127) = ( 0.0903955 0.1565696 -0.0000000), wk = 0.0027473 k( 128) = ( 0.0847458 0.1467840 -0.0000000), wk = 0.0027473 k( 129) = ( 0.0790961 0.1369984 -0.0000000), wk = 0.0027473 k( 130) = ( 0.0734463 0.1272128 -0.0000000), wk = 0.0027473 k( 131) = ( 0.0677966 0.1174272 -0.0000000), wk = 0.0027473 k( 132) = ( 0.0621469 0.1076416 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0564972 0.0978560 -0.0000000), wk = 0.0027473 k( 134) = ( 0.0508475 0.0880704 -0.0000000), wk = 0.0027473 k( 135) = ( 0.0451977 0.0782848 -0.0000000), wk = 0.0027473 k( 136) = ( 0.0395480 0.0684992 -0.0000000), wk = 0.0027473 k( 137) = ( 0.0338983 0.0587136 -0.0000000), wk = 0.0027473 k( 138) = ( 0.0282486 0.0489280 -0.0000000), wk = 0.0027473 k( 139) = ( 0.0225989 0.0391424 -0.0000000), wk = 0.0027473 k( 140) = ( 0.0169491 0.0293568 -0.0000000), wk = 0.0027473 k( 141) = ( 0.0112994 0.0195712 -0.0000000), wk = 0.0027473 k( 142) = ( 0.0056497 0.0097856 -0.0000000), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0112445), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0224891), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.0337336), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.0449782), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.0562227), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.0674672), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.0787118), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.0899563), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.1012009), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.1124454), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.1236900), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.1349345), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.1461790), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.1574236), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.1686681), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.1799127), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.1911572), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.2024017), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.2136463), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.2248908), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.2361354), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.2473799), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.2586245), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.2698690), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.2811135), wk = 0.0027473 k( 170) = ( 0.0000000 0.0000000 0.2811135), wk = 0.0027473 k( 171) = ( 0.0098039 0.0056603 0.2811135), wk = 0.0027473 k( 172) = ( 0.0196078 0.0113206 0.2811135), wk = 0.0027473 k( 173) = ( 0.0294118 0.0169809 0.2811135), wk = 0.0027473 k( 174) = ( 0.0392157 0.0226412 0.2811135), wk = 0.0027473 k( 175) = ( 0.0490196 0.0283015 0.2811135), wk = 0.0027473 k( 176) = ( 0.0588235 0.0339618 0.2811135), wk = 0.0027473 k( 177) = ( 0.0686275 0.0396221 0.2811135), wk = 0.0027473 k( 178) = ( 0.0784314 0.0452824 0.2811135), wk = 0.0027473 k( 179) = ( 0.0882353 0.0509427 0.2811135), wk = 0.0027473 k( 180) = ( 0.0980392 0.0566030 0.2811135), wk = 0.0027473 k( 181) = ( 0.1078431 0.0622633 0.2811135), wk = 0.0027473 k( 182) = ( 0.1176471 0.0679236 0.2811135), wk = 0.0027473 k( 183) = ( 0.1274510 0.0735839 0.2811135), wk = 0.0027473 k( 184) = ( 0.1372549 0.0792442 0.2811135), wk = 0.0027473 k( 185) = ( 0.1470588 0.0849044 0.2811135), wk = 0.0027473 k( 186) = ( 0.1568627 0.0905648 0.2811135), wk = 0.0027473 k( 187) = ( 0.1666667 0.0962250 0.2811135), wk = 0.0027473 k( 188) = ( 0.1764706 0.1018853 0.2811135), wk = 0.0027473 k( 189) = ( 0.1862745 0.1075456 0.2811135), wk = 0.0027473 k( 190) = ( 0.1960784 0.1132059 0.2811135), wk = 0.0027473 k( 191) = ( 0.2058823 0.1188662 0.2811135), wk = 0.0027473 k( 192) = ( 0.2156863 0.1245265 0.2811135), wk = 0.0027473 k( 193) = ( 0.2254902 0.1301868 0.2811135), wk = 0.0027473 k( 194) = ( 0.2352941 0.1358471 0.2811135), wk = 0.0027473 k( 195) = ( 0.2450980 0.1415074 0.2811135), wk = 0.0027473 k( 196) = ( 0.2549020 0.1471677 0.2811135), wk = 0.0027473 k( 197) = ( 0.2647059 0.1528280 0.2811135), wk = 0.0027473 k( 198) = ( 0.2745098 0.1584883 0.2811135), wk = 0.0027473 k( 199) = ( 0.2843137 0.1641486 0.2811135), wk = 0.0027473 k( 200) = ( 0.2941177 0.1698089 0.2811135), wk = 0.0027473 k( 201) = ( 0.3039216 0.1754692 0.2811135), wk = 0.0027473 k( 202) = ( 0.3137255 0.1811295 0.2811135), wk = 0.0027473 k( 203) = ( 0.3235294 0.1867898 0.2811135), wk = 0.0027473 k( 204) = ( 0.3333333 0.1924501 0.2811135), wk = 0.0027473 k( 205) = ( 0.3431373 0.1981104 0.2811135), wk = 0.0027473 k( 206) = ( 0.3529412 0.2037707 0.2811135), wk = 0.0027473 k( 207) = ( 0.3627451 0.2094310 0.2811135), wk = 0.0027473 k( 208) = ( 0.3725490 0.2150913 0.2811135), wk = 0.0027473 k( 209) = ( 0.3823529 0.2207516 0.2811135), wk = 0.0027473 k( 210) = ( 0.3921569 0.2264119 0.2811135), wk = 0.0027473 k( 211) = ( 0.4019608 0.2320722 0.2811135), wk = 0.0027473 k( 212) = ( 0.4117647 0.2377325 0.2811135), wk = 0.0027473 k( 213) = ( 0.4215686 0.2433928 0.2811135), wk = 0.0027473 k( 214) = ( 0.4313726 0.2490531 0.2811135), wk = 0.0027473 k( 215) = ( 0.4411765 0.2547134 0.2811135), wk = 0.0027473 k( 216) = ( 0.4509804 0.2603736 0.2811135), wk = 0.0027473 k( 217) = ( 0.4607843 0.2660339 0.2811135), wk = 0.0027473 k( 218) = ( 0.4705882 0.2716942 0.2811135), wk = 0.0027473 k( 219) = ( 0.4803922 0.2773545 0.2811135), wk = 0.0027473 k( 220) = ( 0.4901961 0.2830148 0.2811135), wk = 0.0027473 k( 221) = ( 0.5000000 0.2886751 0.2811135), wk = 0.0027473 k( 222) = ( 0.5000000 0.2886751 0.2811135), wk = 0.0027473 k( 223) = ( 0.4944444 0.2982976 0.2811135), wk = 0.0027473 k( 224) = ( 0.4888889 0.3079201 0.2811135), wk = 0.0027473 k( 225) = ( 0.4833333 0.3175426 0.2811135), wk = 0.0027473 k( 226) = ( 0.4777778 0.3271651 0.2811135), wk = 0.0027473 k( 227) = ( 0.4722222 0.3367877 0.2811135), wk = 0.0027473 k( 228) = ( 0.4666667 0.3464102 0.2811135), wk = 0.0027473 k( 229) = ( 0.4611111 0.3560327 0.2811135), wk = 0.0027473 k( 230) = ( 0.4555556 0.3656552 0.2811135), wk = 0.0027473 k( 231) = ( 0.4500000 0.3752777 0.2811135), wk = 0.0027473 k( 232) = ( 0.4444444 0.3849002 0.2811135), wk = 0.0027473 k( 233) = ( 0.4388889 0.3945227 0.2811135), wk = 0.0027473 k( 234) = ( 0.4333333 0.4041452 0.2811135), wk = 0.0027473 k( 235) = ( 0.4277778 0.4137677 0.2811135), wk = 0.0027473 k( 236) = ( 0.4222222 0.4233902 0.2811135), wk = 0.0027473 k( 237) = ( 0.4166667 0.4330127 0.2811135), wk = 0.0027473 k( 238) = ( 0.4111111 0.4426352 0.2811135), wk = 0.0027473 k( 239) = ( 0.4055556 0.4522577 0.2811135), wk = 0.0027473 k( 240) = ( 0.4000000 0.4618802 0.2811135), wk = 0.0027473 k( 241) = ( 0.3944444 0.4715027 0.2811135), wk = 0.0027473 k( 242) = ( 0.3888889 0.4811252 0.2811135), wk = 0.0027473 k( 243) = ( 0.3833333 0.4907477 0.2811135), wk = 0.0027473 k( 244) = ( 0.3777778 0.5003702 0.2811135), wk = 0.0027473 k( 245) = ( 0.3722222 0.5099927 0.2811135), wk = 0.0027473 k( 246) = ( 0.3666667 0.5196152 0.2811135), wk = 0.0027473 k( 247) = ( 0.3611111 0.5292377 0.2811135), wk = 0.0027473 k( 248) = ( 0.3555556 0.5388603 0.2811135), wk = 0.0027473 k( 249) = ( 0.3500000 0.5484828 0.2811135), wk = 0.0027473 k( 250) = ( 0.3444444 0.5581053 0.2811135), wk = 0.0027473 k( 251) = ( 0.3388889 0.5677278 0.2811135), wk = 0.0027473 k( 252) = ( 0.3333333 0.5773503 0.2811135), wk = 0.0027473 k( 253) = ( 0.3333333 0.5773503 0.2811135), wk = 0.0027473 k( 254) = ( 0.3276836 0.5675647 0.2811135), wk = 0.0027473 k( 255) = ( 0.3220339 0.5577791 0.2811135), wk = 0.0027473 k( 256) = ( 0.3163842 0.5479935 0.2811135), wk = 0.0027473 k( 257) = ( 0.3107345 0.5382079 0.2811135), wk = 0.0027473 k( 258) = ( 0.3050848 0.5284223 0.2811135), wk = 0.0027473 k( 259) = ( 0.2994350 0.5186367 0.2811135), wk = 0.0027473 k( 260) = ( 0.2937853 0.5088511 0.2811135), wk = 0.0027473 k( 261) = ( 0.2881356 0.4990655 0.2811135), wk = 0.0027473 k( 262) = ( 0.2824859 0.4892799 0.2811135), wk = 0.0027473 k( 263) = ( 0.2768362 0.4794943 0.2811135), wk = 0.0027473 k( 264) = ( 0.2711864 0.4697087 0.2811135), wk = 0.0027473 k( 265) = ( 0.2655367 0.4599231 0.2811135), wk = 0.0027473 k( 266) = ( 0.2598870 0.4501375 0.2811135), wk = 0.0027473 k( 267) = ( 0.2542373 0.4403519 0.2811135), wk = 0.0027473 k( 268) = ( 0.2485876 0.4305663 0.2811135), wk = 0.0027473 k( 269) = ( 0.2429379 0.4207807 0.2811135), wk = 0.0027473 k( 270) = ( 0.2372881 0.4109951 0.2811135), wk = 0.0027473 k( 271) = ( 0.2316384 0.4012095 0.2811135), wk = 0.0027473 k( 272) = ( 0.2259887 0.3914239 0.2811135), wk = 0.0027473 k( 273) = ( 0.2203390 0.3816383 0.2811135), wk = 0.0027473 k( 274) = ( 0.2146893 0.3718527 0.2811135), wk = 0.0027473 k( 275) = ( 0.2090395 0.3620671 0.2811135), wk = 0.0027473 k( 276) = ( 0.2033898 0.3522815 0.2811135), wk = 0.0027473 k( 277) = ( 0.1977401 0.3424959 0.2811135), wk = 0.0027473 k( 278) = ( 0.1920904 0.3327103 0.2811135), wk = 0.0027473 k( 279) = ( 0.1864407 0.3229247 0.2811135), wk = 0.0027473 k( 280) = ( 0.1807910 0.3131391 0.2811135), wk = 0.0027473 k( 281) = ( 0.1751412 0.3033535 0.2811135), wk = 0.0027473 k( 282) = ( 0.1694915 0.2935679 0.2811135), wk = 0.0027473 k( 283) = ( 0.1638418 0.2837823 0.2811135), wk = 0.0027473 k( 284) = ( 0.1581921 0.2739967 0.2811135), wk = 0.0027473 k( 285) = ( 0.1525424 0.2642111 0.2811135), wk = 0.0027473 k( 286) = ( 0.1468927 0.2544256 0.2811135), wk = 0.0027473 k( 287) = ( 0.1412429 0.2446399 0.2811135), wk = 0.0027473 k( 288) = ( 0.1355932 0.2348543 0.2811135), wk = 0.0027473 k( 289) = ( 0.1299435 0.2250687 0.2811135), wk = 0.0027473 k( 290) = ( 0.1242938 0.2152832 0.2811135), wk = 0.0027473 k( 291) = ( 0.1186441 0.2054976 0.2811135), wk = 0.0027473 k( 292) = ( 0.1129943 0.1957120 0.2811135), wk = 0.0027473 k( 293) = ( 0.1073446 0.1859264 0.2811135), wk = 0.0027473 k( 294) = ( 0.1016949 0.1761408 0.2811135), wk = 0.0027473 k( 295) = ( 0.0960452 0.1663552 0.2811135), wk = 0.0027473 k( 296) = ( 0.0903955 0.1565696 0.2811135), wk = 0.0027473 k( 297) = ( 0.0847458 0.1467840 0.2811135), wk = 0.0027473 k( 298) = ( 0.0790961 0.1369984 0.2811135), wk = 0.0027473 k( 299) = ( 0.0734463 0.1272128 0.2811135), wk = 0.0027473 k( 300) = ( 0.0677966 0.1174272 0.2811135), wk = 0.0027473 k( 301) = ( 0.0621469 0.1076416 0.2811135), wk = 0.0027473 k( 302) = ( 0.0564972 0.0978560 0.2811135), wk = 0.0027473 k( 303) = ( 0.0508475 0.0880704 0.2811135), wk = 0.0027473 k( 304) = ( 0.0451977 0.0782848 0.2811135), wk = 0.0027473 k( 305) = ( 0.0395480 0.0684992 0.2811135), wk = 0.0027473 k( 306) = ( 0.0338983 0.0587136 0.2811135), wk = 0.0027473 k( 307) = ( 0.0282486 0.0489280 0.2811135), wk = 0.0027473 k( 308) = ( 0.0225989 0.0391424 0.2811135), wk = 0.0027473 k( 309) = ( 0.0169491 0.0293568 0.2811135), wk = 0.0027473 k( 310) = ( 0.0112994 0.0195712 0.2811135), wk = 0.0027473 k( 311) = ( 0.0056497 0.0097856 0.2811135), wk = 0.0027473 k( 312) = ( 0.0000000 0.0000000 0.2811135), wk = 0.0027473 k( 313) = ( 0.5000000 0.2886751 0.2811135), wk = 0.0027473 k( 314) = ( 0.5000000 0.2886751 0.2698690), wk = 0.0027473 k( 315) = ( 0.5000000 0.2886751 0.2586245), wk = 0.0027473 k( 316) = ( 0.5000000 0.2886751 0.2473799), wk = 0.0027473 k( 317) = ( 0.5000000 0.2886751 0.2361354), wk = 0.0027473 k( 318) = ( 0.5000000 0.2886751 0.2248908), wk = 0.0027473 k( 319) = ( 0.5000000 0.2886751 0.2136463), wk = 0.0027473 k( 320) = ( 0.5000000 0.2886751 0.2024017), wk = 0.0027473 k( 321) = ( 0.5000000 0.2886751 0.1911572), wk = 0.0027473 k( 322) = ( 0.5000000 0.2886751 0.1799127), wk = 0.0027473 k( 323) = ( 0.5000000 0.2886751 0.1686681), wk = 0.0027473 k( 324) = ( 0.5000000 0.2886751 0.1574236), wk = 0.0027473 k( 325) = ( 0.5000000 0.2886751 0.1461790), wk = 0.0027473 k( 326) = ( 0.5000000 0.2886751 0.1349345), wk = 0.0027473 k( 327) = ( 0.5000000 0.2886751 0.1236900), wk = 0.0027473 k( 328) = ( 0.5000000 0.2886751 0.1124454), wk = 0.0027473 k( 329) = ( 0.5000000 0.2886751 0.1012009), wk = 0.0027473 k( 330) = ( 0.5000000 0.2886751 0.0899563), wk = 0.0027473 k( 331) = ( 0.5000000 0.2886751 0.0787118), wk = 0.0027473 k( 332) = ( 0.5000000 0.2886751 0.0674672), wk = 0.0027473 k( 333) = ( 0.5000000 0.2886751 0.0562227), wk = 0.0027473 k( 334) = ( 0.5000000 0.2886751 0.0449782), wk = 0.0027473 k( 335) = ( 0.5000000 0.2886751 0.0337336), wk = 0.0027473 k( 336) = ( 0.5000000 0.2886751 0.0224891), wk = 0.0027473 k( 337) = ( 0.5000000 0.2886751 0.0112445), wk = 0.0027473 k( 338) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 339) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 340) = ( 0.3333333 0.5773503 0.0112445), wk = 0.0027473 k( 341) = ( 0.3333333 0.5773503 0.0224891), wk = 0.0027473 k( 342) = ( 0.3333333 0.5773503 0.0337336), wk = 0.0027473 k( 343) = ( 0.3333333 0.5773503 0.0449782), wk = 0.0027473 k( 344) = ( 0.3333333 0.5773503 0.0562227), wk = 0.0027473 k( 345) = ( 0.3333333 0.5773503 0.0674672), wk = 0.0027473 k( 346) = ( 0.3333333 0.5773503 0.0787118), wk = 0.0027473 k( 347) = ( 0.3333333 0.5773503 0.0899563), wk = 0.0027473 k( 348) = ( 0.3333333 0.5773503 0.1012009), wk = 0.0027473 k( 349) = ( 0.3333333 0.5773503 0.1124454), wk = 0.0027473 k( 350) = ( 0.3333333 0.5773503 0.1236900), wk = 0.0027473 k( 351) = ( 0.3333333 0.5773503 0.1349345), wk = 0.0027473 k( 352) = ( 0.3333333 0.5773503 0.1461790), wk = 0.0027473 k( 353) = ( 0.3333333 0.5773503 0.1574236), wk = 0.0027473 k( 354) = ( 0.3333333 0.5773503 0.1686681), wk = 0.0027473 k( 355) = ( 0.3333333 0.5773503 0.1799127), wk = 0.0027473 k( 356) = ( 0.3333333 0.5773503 0.1911572), wk = 0.0027473 k( 357) = ( 0.3333333 0.5773503 0.2024017), wk = 0.0027473 k( 358) = ( 0.3333333 0.5773503 0.2136463), wk = 0.0027473 k( 359) = ( 0.3333333 0.5773503 0.2248908), wk = 0.0027473 k( 360) = ( 0.3333333 0.5773503 0.2361354), wk = 0.0027473 k( 361) = ( 0.3333333 0.5773503 0.2473799), wk = 0.0027473 k( 362) = ( 0.3333333 0.5773503 0.2586245), wk = 0.0027473 k( 363) = ( 0.3333333 0.5773503 0.2698690), wk = 0.0027473 k( 364) = ( 0.3333333 0.5773503 0.2811135), wk = 0.0027473 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0098039 0.0000000 0.0000000), wk = 0.0027473 k( 3) = ( 0.0196078 0.0000000 0.0000000), wk = 0.0027473 k( 4) = ( 0.0294118 -0.0000000 -0.0000000), wk = 0.0027473 k( 5) = ( 0.0392157 -0.0000000 0.0000000), wk = 0.0027473 k( 6) = ( 0.0490196 0.0000000 0.0000000), wk = 0.0027473 k( 7) = ( 0.0588235 0.0000000 0.0000000), wk = 0.0027473 k( 8) = ( 0.0686275 0.0000000 0.0000000), wk = 0.0027473 k( 9) = ( 0.0784314 -0.0000000 0.0000000), wk = 0.0027473 k( 10) = ( 0.0882353 -0.0000000 0.0000000), wk = 0.0027473 k( 11) = ( 0.0980392 0.0000000 0.0000000), wk = 0.0027473 k( 12) = ( 0.1078431 0.0000000 -0.0000000), wk = 0.0027473 k( 13) = ( 0.1176471 0.0000000 0.0000000), wk = 0.0027473 k( 14) = ( 0.1274510 0.0000000 0.0000000), wk = 0.0027473 k( 15) = ( 0.1372549 0.0000000 0.0000000), wk = 0.0027473 k( 16) = ( 0.1470588 0.0000000 -0.0000000), wk = 0.0027473 k( 17) = ( 0.1568627 -0.0000000 -0.0000000), wk = 0.0027473 k( 18) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0027473 k( 19) = ( 0.1764706 -0.0000000 -0.0000000), wk = 0.0027473 k( 20) = ( 0.1862745 -0.0000000 -0.0000000), wk = 0.0027473 k( 21) = ( 0.1960784 0.0000000 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2058823 0.0000000 0.0000000), wk = 0.0027473 k( 23) = ( 0.2156863 0.0000000 -0.0000000), wk = 0.0027473 k( 24) = ( 0.2254902 0.0000000 -0.0000000), wk = 0.0027473 k( 25) = ( 0.2352941 0.0000000 0.0000000), wk = 0.0027473 k( 26) = ( 0.2450980 0.0000000 0.0000000), wk = 0.0027473 k( 27) = ( 0.2549020 0.0000000 0.0000000), wk = 0.0027473 k( 28) = ( 0.2647059 0.0000000 -0.0000000), wk = 0.0027473 k( 29) = ( 0.2745098 0.0000000 0.0000000), wk = 0.0027473 k( 30) = ( 0.2843137 0.0000000 -0.0000000), wk = 0.0027473 k( 31) = ( 0.2941177 0.0000000 -0.0000000), wk = 0.0027473 k( 32) = ( 0.3039216 -0.0000000 -0.0000000), wk = 0.0027473 k( 33) = ( 0.3137255 0.0000000 -0.0000000), wk = 0.0027473 k( 34) = ( 0.3235294 -0.0000000 -0.0000000), wk = 0.0027473 k( 35) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0027473 k( 36) = ( 0.3431373 -0.0000000 -0.0000000), wk = 0.0027473 k( 37) = ( 0.3529412 -0.0000000 -0.0000000), wk = 0.0027473 k( 38) = ( 0.3627451 -0.0000000 0.0000000), wk = 0.0027473 k( 39) = ( 0.3725490 -0.0000000 -0.0000000), wk = 0.0027473 k( 40) = ( 0.3823529 0.0000000 0.0000000), wk = 0.0027473 k( 41) = ( 0.3921569 0.0000000 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4019608 0.0000000 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4117647 -0.0000000 0.0000000), wk = 0.0027473 k( 44) = ( 0.4215686 0.0000000 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4313726 -0.0000000 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4411765 -0.0000000 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4509804 0.0000000 -0.0000000), wk = 0.0027473 k( 48) = ( 0.4607843 -0.0000000 0.0000000), wk = 0.0027473 k( 49) = ( 0.4705882 0.0000000 0.0000000), wk = 0.0027473 k( 50) = ( 0.4803922 -0.0000000 -0.0000000), wk = 0.0027473 k( 51) = ( 0.4901961 0.0000000 0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027473 k( 53) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027473 k( 54) = ( 0.4944444 0.0111111 0.0000000), wk = 0.0027473 k( 55) = ( 0.4888889 0.0222222 0.0000000), wk = 0.0027473 k( 56) = ( 0.4833333 0.0333333 0.0000000), wk = 0.0027473 k( 57) = ( 0.4777778 0.0444444 -0.0000000), wk = 0.0027473 k( 58) = ( 0.4722222 0.0555556 -0.0000000), wk = 0.0027473 k( 59) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0027473 k( 60) = ( 0.4611111 0.0777778 0.0000000), wk = 0.0027473 k( 61) = ( 0.4555556 0.0888889 0.0000000), wk = 0.0027473 k( 62) = ( 0.4500000 0.1000000 0.0000000), wk = 0.0027473 k( 63) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0027473 k( 64) = ( 0.4388889 0.1222222 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0027473 k( 66) = ( 0.4277778 0.1444444 0.0000000), wk = 0.0027473 k( 67) = ( 0.4222222 0.1555556 0.0000000), wk = 0.0027473 k( 68) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0027473 k( 69) = ( 0.4111111 0.1777778 0.0000000), wk = 0.0027473 k( 70) = ( 0.4055556 0.1888889 0.0000000), wk = 0.0027473 k( 71) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0027473 k( 72) = ( 0.3944444 0.2111111 0.0000000), wk = 0.0027473 k( 73) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0027473 k( 74) = ( 0.3833333 0.2333333 0.0000000), wk = 0.0027473 k( 75) = ( 0.3777778 0.2444444 -0.0000000), wk = 0.0027473 k( 76) = ( 0.3722222 0.2555556 -0.0000000), wk = 0.0027473 k( 77) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0027473 k( 78) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0027473 k( 79) = ( 0.3555556 0.2888889 -0.0000000), wk = 0.0027473 k( 80) = ( 0.3500000 0.3000000 0.0000000), wk = 0.0027473 k( 81) = ( 0.3444444 0.3111111 0.0000000), wk = 0.0027473 k( 82) = ( 0.3388889 0.3222222 0.0000000), wk = 0.0027473 k( 83) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 84) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 85) = ( 0.3276836 0.3276836 0.0000000), wk = 0.0027473 k( 86) = ( 0.3220339 0.3220339 0.0000000), wk = 0.0027473 k( 87) = ( 0.3163842 0.3163842 -0.0000000), wk = 0.0027473 k( 88) = ( 0.3107345 0.3107345 0.0000000), wk = 0.0027473 k( 89) = ( 0.3050848 0.3050848 -0.0000000), wk = 0.0027473 k( 90) = ( 0.2994350 0.2994350 0.0000000), wk = 0.0027473 k( 91) = ( 0.2937853 0.2937853 0.0000000), wk = 0.0027473 k( 92) = ( 0.2881356 0.2881356 -0.0000000), wk = 0.0027473 k( 93) = ( 0.2824859 0.2824859 -0.0000000), wk = 0.0027473 k( 94) = ( 0.2768362 0.2768362 -0.0000000), wk = 0.0027473 k( 95) = ( 0.2711864 0.2711864 -0.0000000), wk = 0.0027473 k( 96) = ( 0.2655367 0.2655367 0.0000000), wk = 0.0027473 k( 97) = ( 0.2598870 0.2598870 -0.0000000), wk = 0.0027473 k( 98) = ( 0.2542373 0.2542373 -0.0000000), wk = 0.0027473 k( 99) = ( 0.2485876 0.2485876 0.0000000), wk = 0.0027473 k( 100) = ( 0.2429379 0.2429378 -0.0000000), wk = 0.0027473 k( 101) = ( 0.2372881 0.2372881 0.0000000), wk = 0.0027473 k( 102) = ( 0.2316384 0.2316384 0.0000000), wk = 0.0027473 k( 103) = ( 0.2259887 0.2259887 0.0000000), wk = 0.0027473 k( 104) = ( 0.2203390 0.2203390 -0.0000000), wk = 0.0027473 k( 105) = ( 0.2146893 0.2146893 0.0000000), wk = 0.0027473 k( 106) = ( 0.2090395 0.2090395 0.0000000), wk = 0.0027473 k( 107) = ( 0.2033898 0.2033898 0.0000000), wk = 0.0027473 k( 108) = ( 0.1977401 0.1977401 -0.0000000), wk = 0.0027473 k( 109) = ( 0.1920904 0.1920904 0.0000000), wk = 0.0027473 k( 110) = ( 0.1864407 0.1864407 0.0000000), wk = 0.0027473 k( 111) = ( 0.1807910 0.1807910 0.0000000), wk = 0.0027473 k( 112) = ( 0.1751412 0.1751412 -0.0000000), wk = 0.0027473 k( 113) = ( 0.1694915 0.1694915 -0.0000000), wk = 0.0027473 k( 114) = ( 0.1638418 0.1638418 0.0000000), wk = 0.0027473 k( 115) = ( 0.1581921 0.1581921 -0.0000000), wk = 0.0027473 k( 116) = ( 0.1525424 0.1525424 0.0000000), wk = 0.0027473 k( 117) = ( 0.1468927 0.1468927 -0.0000000), wk = 0.0027473 k( 118) = ( 0.1412429 0.1412429 -0.0000000), wk = 0.0027473 k( 119) = ( 0.1355932 0.1355932 -0.0000000), wk = 0.0027473 k( 120) = ( 0.1299435 0.1299435 -0.0000000), wk = 0.0027473 k( 121) = ( 0.1242938 0.1242938 -0.0000000), wk = 0.0027473 k( 122) = ( 0.1186441 0.1186441 0.0000000), wk = 0.0027473 k( 123) = ( 0.1129943 0.1129944 0.0000000), wk = 0.0027473 k( 124) = ( 0.1073446 0.1073446 -0.0000000), wk = 0.0027473 k( 125) = ( 0.1016949 0.1016949 -0.0000000), wk = 0.0027473 k( 126) = ( 0.0960452 0.0960452 0.0000000), wk = 0.0027473 k( 127) = ( 0.0903955 0.0903955 0.0000000), wk = 0.0027473 k( 128) = ( 0.0847458 0.0847458 0.0000000), wk = 0.0027473 k( 129) = ( 0.0790961 0.0790961 0.0000000), wk = 0.0027473 k( 130) = ( 0.0734463 0.0734463 -0.0000000), wk = 0.0027473 k( 131) = ( 0.0677966 0.0677966 -0.0000000), wk = 0.0027473 k( 132) = ( 0.0621469 0.0621469 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0564972 0.0564972 0.0000000), wk = 0.0027473 k( 134) = ( 0.0508475 0.0508475 -0.0000000), wk = 0.0027473 k( 135) = ( 0.0451977 0.0451977 0.0000000), wk = 0.0027473 k( 136) = ( 0.0395480 0.0395480 -0.0000000), wk = 0.0027473 k( 137) = ( 0.0338983 0.0338983 0.0000000), wk = 0.0027473 k( 138) = ( 0.0282486 0.0282486 0.0000000), wk = 0.0027473 k( 139) = ( 0.0225989 0.0225989 0.0000000), wk = 0.0027473 k( 140) = ( 0.0169491 0.0169491 -0.0000000), wk = 0.0027473 k( 141) = ( 0.0112994 0.0112994 0.0000000), wk = 0.0027473 k( 142) = ( 0.0056497 0.0056497 0.0000000), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 170) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 171) = ( 0.0098039 0.0000000 0.5000000), wk = 0.0027473 k( 172) = ( 0.0196078 0.0000000 0.5000000), wk = 0.0027473 k( 173) = ( 0.0294118 -0.0000000 0.5000000), wk = 0.0027473 k( 174) = ( 0.0392157 -0.0000000 0.5000000), wk = 0.0027473 k( 175) = ( 0.0490196 0.0000000 0.5000000), wk = 0.0027473 k( 176) = ( 0.0588235 0.0000000 0.5000000), wk = 0.0027473 k( 177) = ( 0.0686275 0.0000000 0.5000000), wk = 0.0027473 k( 178) = ( 0.0784314 -0.0000000 0.5000000), wk = 0.0027473 k( 179) = ( 0.0882353 -0.0000000 0.5000000), wk = 0.0027473 k( 180) = ( 0.0980392 0.0000000 0.5000000), wk = 0.0027473 k( 181) = ( 0.1078431 0.0000000 0.5000000), wk = 0.0027473 k( 182) = ( 0.1176471 0.0000000 0.5000000), wk = 0.0027473 k( 183) = ( 0.1274510 0.0000000 0.5000000), wk = 0.0027473 k( 184) = ( 0.1372549 0.0000000 0.5000000), wk = 0.0027473 k( 185) = ( 0.1470588 0.0000000 0.5000000), wk = 0.0027473 k( 186) = ( 0.1568627 -0.0000000 0.5000000), wk = 0.0027473 k( 187) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0027473 k( 188) = ( 0.1764706 -0.0000000 0.5000000), wk = 0.0027473 k( 189) = ( 0.1862745 -0.0000000 0.5000000), wk = 0.0027473 k( 190) = ( 0.1960784 0.0000000 0.5000000), wk = 0.0027473 k( 191) = ( 0.2058823 0.0000000 0.5000000), wk = 0.0027473 k( 192) = ( 0.2156863 0.0000000 0.5000000), wk = 0.0027473 k( 193) = ( 0.2254902 0.0000000 0.5000000), wk = 0.0027473 k( 194) = ( 0.2352941 0.0000000 0.5000000), wk = 0.0027473 k( 195) = ( 0.2450980 0.0000000 0.5000000), wk = 0.0027473 k( 196) = ( 0.2549020 0.0000000 0.5000000), wk = 0.0027473 k( 197) = ( 0.2647059 0.0000000 0.5000000), wk = 0.0027473 k( 198) = ( 0.2745098 0.0000000 0.5000000), wk = 0.0027473 k( 199) = ( 0.2843137 0.0000000 0.5000000), wk = 0.0027473 k( 200) = ( 0.2941177 0.0000000 0.5000000), wk = 0.0027473 k( 201) = ( 0.3039216 -0.0000000 0.5000000), wk = 0.0027473 k( 202) = ( 0.3137255 0.0000000 0.5000000), wk = 0.0027473 k( 203) = ( 0.3235294 -0.0000000 0.5000000), wk = 0.0027473 k( 204) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0027473 k( 205) = ( 0.3431373 -0.0000000 0.5000000), wk = 0.0027473 k( 206) = ( 0.3529412 -0.0000000 0.5000000), wk = 0.0027473 k( 207) = ( 0.3627451 -0.0000000 0.5000000), wk = 0.0027473 k( 208) = ( 0.3725490 -0.0000000 0.5000000), wk = 0.0027473 k( 209) = ( 0.3823529 0.0000000 0.5000000), wk = 0.0027473 k( 210) = ( 0.3921569 0.0000000 0.5000000), wk = 0.0027473 k( 211) = ( 0.4019608 0.0000000 0.5000000), wk = 0.0027473 k( 212) = ( 0.4117647 -0.0000000 0.5000000), wk = 0.0027473 k( 213) = ( 0.4215686 0.0000000 0.5000000), wk = 0.0027473 k( 214) = ( 0.4313726 -0.0000000 0.5000000), wk = 0.0027473 k( 215) = ( 0.4411765 -0.0000000 0.5000000), wk = 0.0027473 k( 216) = ( 0.4509804 0.0000000 0.5000000), wk = 0.0027473 k( 217) = ( 0.4607843 -0.0000000 0.5000000), wk = 0.0027473 k( 218) = ( 0.4705882 0.0000000 0.5000000), wk = 0.0027473 k( 219) = ( 0.4803922 -0.0000000 0.5000000), wk = 0.0027473 k( 220) = ( 0.4901961 0.0000000 0.5000000), wk = 0.0027473 k( 221) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473 k( 222) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473 k( 223) = ( 0.4944444 0.0111111 0.5000000), wk = 0.0027473 k( 224) = ( 0.4888889 0.0222222 0.5000000), wk = 0.0027473 k( 225) = ( 0.4833333 0.0333333 0.5000000), wk = 0.0027473 k( 226) = ( 0.4777778 0.0444444 0.5000000), wk = 0.0027473 k( 227) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0027473 k( 228) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0027473 k( 229) = ( 0.4611111 0.0777778 0.5000000), wk = 0.0027473 k( 230) = ( 0.4555556 0.0888889 0.5000000), wk = 0.0027473 k( 231) = ( 0.4500000 0.1000000 0.5000000), wk = 0.0027473 k( 232) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0027473 k( 233) = ( 0.4388889 0.1222222 0.5000000), wk = 0.0027473 k( 234) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0027473 k( 235) = ( 0.4277778 0.1444444 0.5000000), wk = 0.0027473 k( 236) = ( 0.4222222 0.1555556 0.5000000), wk = 0.0027473 k( 237) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0027473 k( 238) = ( 0.4111111 0.1777778 0.5000000), wk = 0.0027473 k( 239) = ( 0.4055556 0.1888889 0.5000000), wk = 0.0027473 k( 240) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0027473 k( 241) = ( 0.3944444 0.2111111 0.5000000), wk = 0.0027473 k( 242) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0027473 k( 243) = ( 0.3833333 0.2333333 0.5000000), wk = 0.0027473 k( 244) = ( 0.3777778 0.2444444 0.5000000), wk = 0.0027473 k( 245) = ( 0.3722222 0.2555556 0.5000000), wk = 0.0027473 k( 246) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0027473 k( 247) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0027473 k( 248) = ( 0.3555556 0.2888889 0.5000000), wk = 0.0027473 k( 249) = ( 0.3500000 0.3000000 0.5000000), wk = 0.0027473 k( 250) = ( 0.3444444 0.3111111 0.5000000), wk = 0.0027473 k( 251) = ( 0.3388889 0.3222222 0.5000000), wk = 0.0027473 k( 252) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 253) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 254) = ( 0.3276836 0.3276836 0.5000000), wk = 0.0027473 k( 255) = ( 0.3220339 0.3220339 0.5000000), wk = 0.0027473 k( 256) = ( 0.3163842 0.3163842 0.5000000), wk = 0.0027473 k( 257) = ( 0.3107345 0.3107345 0.5000000), wk = 0.0027473 k( 258) = ( 0.3050848 0.3050848 0.5000000), wk = 0.0027473 k( 259) = ( 0.2994350 0.2994350 0.5000000), wk = 0.0027473 k( 260) = ( 0.2937853 0.2937853 0.5000000), wk = 0.0027473 k( 261) = ( 0.2881356 0.2881356 0.5000000), wk = 0.0027473 k( 262) = ( 0.2824859 0.2824859 0.5000000), wk = 0.0027473 k( 263) = ( 0.2768362 0.2768362 0.5000000), wk = 0.0027473 k( 264) = ( 0.2711864 0.2711864 0.5000000), wk = 0.0027473 k( 265) = ( 0.2655367 0.2655367 0.5000000), wk = 0.0027473 k( 266) = ( 0.2598870 0.2598870 0.5000000), wk = 0.0027473 k( 267) = ( 0.2542373 0.2542373 0.5000000), wk = 0.0027473 k( 268) = ( 0.2485876 0.2485876 0.5000000), wk = 0.0027473 k( 269) = ( 0.2429379 0.2429378 0.5000000), wk = 0.0027473 k( 270) = ( 0.2372881 0.2372881 0.5000000), wk = 0.0027473 k( 271) = ( 0.2316384 0.2316384 0.5000000), wk = 0.0027473 k( 272) = ( 0.2259887 0.2259887 0.5000000), wk = 0.0027473 k( 273) = ( 0.2203390 0.2203390 0.5000000), wk = 0.0027473 k( 274) = ( 0.2146893 0.2146893 0.5000000), wk = 0.0027473 k( 275) = ( 0.2090395 0.2090395 0.5000000), wk = 0.0027473 k( 276) = ( 0.2033898 0.2033898 0.5000000), wk = 0.0027473 k( 277) = ( 0.1977401 0.1977401 0.5000000), wk = 0.0027473 k( 278) = ( 0.1920904 0.1920904 0.5000000), wk = 0.0027473 k( 279) = ( 0.1864407 0.1864407 0.5000000), wk = 0.0027473 k( 280) = ( 0.1807910 0.1807910 0.5000000), wk = 0.0027473 k( 281) = ( 0.1751412 0.1751412 0.5000000), wk = 0.0027473 k( 282) = ( 0.1694915 0.1694915 0.5000000), wk = 0.0027473 k( 283) = ( 0.1638418 0.1638418 0.5000000), wk = 0.0027473 k( 284) = ( 0.1581921 0.1581921 0.5000000), wk = 0.0027473 k( 285) = ( 0.1525424 0.1525424 0.5000000), wk = 0.0027473 k( 286) = ( 0.1468927 0.1468927 0.5000000), wk = 0.0027473 k( 287) = ( 0.1412429 0.1412429 0.5000000), wk = 0.0027473 k( 288) = ( 0.1355932 0.1355932 0.5000000), wk = 0.0027473 k( 289) = ( 0.1299435 0.1299435 0.5000000), wk = 0.0027473 k( 290) = ( 0.1242938 0.1242938 0.5000000), wk = 0.0027473 k( 291) = ( 0.1186441 0.1186441 0.5000000), wk = 0.0027473 k( 292) = ( 0.1129943 0.1129944 0.5000000), wk = 0.0027473 k( 293) = ( 0.1073446 0.1073446 0.5000000), wk = 0.0027473 k( 294) = ( 0.1016949 0.1016949 0.5000000), wk = 0.0027473 k( 295) = ( 0.0960452 0.0960452 0.5000000), wk = 0.0027473 k( 296) = ( 0.0903955 0.0903955 0.5000000), wk = 0.0027473 k( 297) = ( 0.0847458 0.0847458 0.5000000), wk = 0.0027473 k( 298) = ( 0.0790961 0.0790961 0.5000000), wk = 0.0027473 k( 299) = ( 0.0734463 0.0734463 0.5000000), wk = 0.0027473 k( 300) = ( 0.0677966 0.0677966 0.5000000), wk = 0.0027473 k( 301) = ( 0.0621469 0.0621469 0.5000000), wk = 0.0027473 k( 302) = ( 0.0564972 0.0564972 0.5000000), wk = 0.0027473 k( 303) = ( 0.0508475 0.0508475 0.5000000), wk = 0.0027473 k( 304) = ( 0.0451977 0.0451977 0.5000000), wk = 0.0027473 k( 305) = ( 0.0395480 0.0395480 0.5000000), wk = 0.0027473 k( 306) = ( 0.0338983 0.0338983 0.5000000), wk = 0.0027473 k( 307) = ( 0.0282486 0.0282486 0.5000000), wk = 0.0027473 k( 308) = ( 0.0225989 0.0225989 0.5000000), wk = 0.0027473 k( 309) = ( 0.0169491 0.0169491 0.5000000), wk = 0.0027473 k( 310) = ( 0.0112994 0.0112994 0.5000000), wk = 0.0027473 k( 311) = ( 0.0056497 0.0056497 0.5000000), wk = 0.0027473 k( 312) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 313) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473 k( 314) = ( 0.5000000 0.0000000 0.4800000), wk = 0.0027473 k( 315) = ( 0.5000000 0.0000000 0.4600000), wk = 0.0027473 k( 316) = ( 0.5000000 0.0000000 0.4400000), wk = 0.0027473 k( 317) = ( 0.5000000 0.0000000 0.4200000), wk = 0.0027473 k( 318) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0027473 k( 319) = ( 0.5000000 0.0000000 0.3800000), wk = 0.0027473 k( 320) = ( 0.5000000 0.0000000 0.3600000), wk = 0.0027473 k( 321) = ( 0.5000000 0.0000000 0.3400000), wk = 0.0027473 k( 322) = ( 0.5000000 0.0000000 0.3200000), wk = 0.0027473 k( 323) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0027473 k( 324) = ( 0.5000000 0.0000000 0.2800000), wk = 0.0027473 k( 325) = ( 0.5000000 0.0000000 0.2600000), wk = 0.0027473 k( 326) = ( 0.5000000 0.0000000 0.2400000), wk = 0.0027473 k( 327) = ( 0.5000000 0.0000000 0.2200000), wk = 0.0027473 k( 328) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0027473 k( 329) = ( 0.5000000 0.0000000 0.1800000), wk = 0.0027473 k( 330) = ( 0.5000000 0.0000000 0.1600000), wk = 0.0027473 k( 331) = ( 0.5000000 0.0000000 0.1400000), wk = 0.0027473 k( 332) = ( 0.5000000 0.0000000 0.1200000), wk = 0.0027473 k( 333) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0027473 k( 334) = ( 0.5000000 0.0000000 0.0800000), wk = 0.0027473 k( 335) = ( 0.5000000 0.0000000 0.0600000), wk = 0.0027473 k( 336) = ( 0.5000000 0.0000000 0.0400000), wk = 0.0027473 k( 337) = ( 0.5000000 0.0000000 0.0200000), wk = 0.0027473 k( 338) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027473 k( 339) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 340) = ( 0.3333333 0.3333333 0.0200000), wk = 0.0027473 k( 341) = ( 0.3333333 0.3333333 0.0400000), wk = 0.0027473 k( 342) = ( 0.3333333 0.3333333 0.0600000), wk = 0.0027473 k( 343) = ( 0.3333333 0.3333333 0.0800000), wk = 0.0027473 k( 344) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0027473 k( 345) = ( 0.3333333 0.3333333 0.1200000), wk = 0.0027473 k( 346) = ( 0.3333333 0.3333333 0.1400000), wk = 0.0027473 k( 347) = ( 0.3333333 0.3333333 0.1600000), wk = 0.0027473 k( 348) = ( 0.3333333 0.3333333 0.1800000), wk = 0.0027473 k( 349) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0027473 k( 350) = ( 0.3333333 0.3333333 0.2200000), wk = 0.0027473 k( 351) = ( 0.3333333 0.3333333 0.2400000), wk = 0.0027473 k( 352) = ( 0.3333333 0.3333333 0.2600000), wk = 0.0027473 k( 353) = ( 0.3333333 0.3333333 0.2800000), wk = 0.0027473 k( 354) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0027473 k( 355) = ( 0.3333333 0.3333333 0.3200000), wk = 0.0027473 k( 356) = ( 0.3333333 0.3333333 0.3400000), wk = 0.0027473 k( 357) = ( 0.3333333 0.3333333 0.3600000), wk = 0.0027473 k( 358) = ( 0.3333333 0.3333333 0.3800000), wk = 0.0027473 k( 359) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0027473 k( 360) = ( 0.3333333 0.3333333 0.4200000), wk = 0.0027473 k( 361) = ( 0.3333333 0.3333333 0.4400000), wk = 0.0027473 k( 362) = ( 0.3333333 0.3333333 0.4600000), wk = 0.0027473 k( 363) = ( 0.3333333 0.3333333 0.4800000), wk = 0.0027473 k( 364) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 Dense grid: 47331 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 23311 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 168, 32) NL pseudopotentials 0.12 Mb ( 84, 94) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1312) G-vector shells 0.00 Mb ( 641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 168, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.09 Mb ( 94, 2, 32) The potential is recalculated from file : ./Zr2SN2.save/charge-density.dat Starting wfc are 60 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.6 secs Computing kpt #: 8 total cpu time spent up to now is 5.0 secs Computing kpt #: 9 total cpu time spent up to now is 5.3 secs Computing kpt #: 10 total cpu time spent up to now is 5.6 secs Computing kpt #: 11 total cpu time spent up to now is 5.9 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.4 secs Computing kpt #: 14 total cpu time spent up to 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kpt #: 323 total cpu time spent up to now is 106.9 secs Computing kpt #: 324 total cpu time spent up to now is 107.6 secs Computing kpt #: 325 total cpu time spent up to now is 108.1 secs Computing kpt #: 326 total cpu time spent up to now is 108.6 secs Computing kpt #: 327 total cpu time spent up to now is 109.1 secs Computing kpt #: 328 total cpu time spent up to now is 109.6 secs Computing kpt #: 329 total cpu time spent up to now is 109.9 secs Computing kpt #: 330 total cpu time spent up to now is 110.2 secs Computing kpt #: 331 total cpu time spent up to now is 110.6 secs Computing kpt #: 332 total cpu time spent up to now is 110.9 secs Computing kpt #: 333 total cpu time spent up to now is 111.4 secs Computing kpt #: 334 total cpu time spent up to now is 111.9 secs Computing kpt #: 335 total cpu time spent up to now is 112.4 secs Computing kpt #: 336 total cpu time spent up to now is 112.9 secs Computing kpt #: 337 total cpu time spent up to now is 113.2 secs Computing kpt #: 338 total cpu time spent up to now is 113.5 secs Computing kpt #: 339 total cpu time spent up to now is 113.8 secs Computing kpt #: 340 total cpu time spent up to now is 114.2 secs Computing kpt #: 341 total cpu time spent up to now is 114.5 secs Computing kpt #: 342 total cpu time spent up to now is 114.8 secs Computing kpt #: 343 total cpu time spent up to now is 115.1 secs Computing kpt #: 344 total cpu time spent up to now is 115.4 secs Computing kpt #: 345 total cpu time spent up to now is 115.7 secs Computing kpt #: 346 total cpu time spent up to now is 116.0 secs Computing kpt #: 347 total cpu time spent up to now is 116.2 secs Computing kpt #: 348 total cpu time spent up to now is 116.5 secs Computing kpt #: 349 total cpu time spent up to now is 116.8 secs Computing kpt #: 350 total cpu time spent up to now is 117.0 secs Computing kpt #: 351 total cpu time spent up to now is 117.3 secs Computing kpt #: 352 total cpu time spent up to now is 117.5 secs Computing kpt #: 353 total cpu time spent up to now is 117.7 secs Computing kpt #: 354 total cpu time spent up to now is 117.9 secs Computing kpt #: 355 total cpu time spent up to now is 118.2 secs Computing kpt #: 356 total cpu time spent up to now is 118.4 secs Computing kpt #: 357 total cpu time spent up to now is 118.6 secs Computing kpt #: 358 total cpu time spent up to now is 118.8 secs Computing kpt #: 359 total cpu time spent up to now is 119.0 secs Computing kpt #: 360 total cpu time spent up to now is 119.2 secs Computing kpt #: 361 total cpu time spent up to now is 119.4 secs Computing kpt #: 362 total cpu time spent up to now is 119.6 secs Computing kpt #: 363 total cpu time spent up to now is 119.8 secs Computing kpt #: 364 total cpu time spent up to now is 120.0 secs ethr = 4.17E-08, avg # of iterations = 38.5 total cpu time spent up to now is 120.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2937 PWs) bands (ev): -5.6867 -5.6867 -3.8530 -3.8530 -3.8311 -3.8311 4.6562 4.6562 4.9227 4.9227 5.0276 5.0276 5.0295 5.0295 5.1843 5.1843 5.1920 5.1920 7.7332 7.7332 7.7917 7.7917 9.4270 9.4270 10.4961 10.4961 10.5154 10.5154 11.2164 11.2164 12.4241 12.4241 k = 0.0098 0.0057-0.0000 ( 2931 PWs) bands (ev): -5.6857 -5.6857 -3.8527 -3.8527 -3.8311 -3.8311 4.6388 4.6388 4.9235 4.9235 5.0290 5.0290 5.0468 5.0468 5.1846 5.1846 5.1925 5.1925 7.7296 7.7296 7.7881 7.7881 9.4226 9.4226 10.5001 10.5001 10.5193 10.5193 11.2175 11.2175 12.4235 12.4235 k = 0.0196 0.0113-0.0000 ( 2925 PWs) bands (ev): -5.6824 -5.6824 -3.8517 -3.8517 -3.8313 -3.8313 4.5946 4.5946 4.9251 4.9251 5.0308 5.0308 5.0939 5.0939 5.1848 5.1848 5.1952 5.1952 7.7183 7.7183 7.7779 7.7779 9.4099 9.4099 10.5113 10.5113 10.5312 10.5312 11.2207 11.2207 12.4215 12.4216 k = 0.0294 0.0170-0.0000 ( 2925 PWs) bands (ev): -5.6771 -5.6771 -3.8501 -3.8501 -3.8315 -3.8315 4.5362 4.5362 4.9271 4.9271 5.0338 5.0338 5.1541 5.1541 5.1868 5.1868 5.2018 5.2018 7.6980 7.6980 7.7628 7.7628 9.3896 9.3896 10.5288 10.5288 10.5512 10.5512 11.2258 11.2258 12.4175 12.4175 k = 0.0392 0.0226-0.0000 ( 2927 PWs) bands (ev): -5.6695 -5.6695 -3.8480 -3.8480 -3.8317 -3.8317 4.4716 4.4716 4.9292 4.9292 5.0379 5.0379 5.1742 5.1742 5.2083 5.2083 5.2399 5.2399 7.6673 7.6673 7.7449 7.7449 9.3626 9.3626 10.5517 10.5517 10.5785 10.5785 11.2327 11.2327 12.4103 12.4103 k = 0.0490 0.0283-0.0000 ( 2927 PWs) bands (ev): -5.6599 -5.6599 -3.8455 -3.8455 -3.8317 -3.8317 4.4046 4.4046 4.9313 4.9313 5.0432 5.0432 5.1717 5.1717 5.2204 5.2204 5.3172 5.3172 7.6259 7.6259 7.7251 7.7251 9.3300 9.3300 10.5796 10.5796 10.6118 10.6118 11.2410 11.2410 12.3989 12.3989 k = 0.0588 0.0340-0.0000 ( 2927 PWs) bands (ev): -5.6482 -5.6482 -3.8430 -3.8430 -3.8312 -3.8312 4.3373 4.3373 4.9330 4.9330 5.0498 5.0498 5.1680 5.1680 5.2344 5.2344 5.3993 5.3993 7.5745 7.5745 7.7039 7.7039 9.2928 9.2928 10.6124 10.6124 10.6493 10.6493 11.2503 11.2503 12.3828 12.3828 k = 0.0686 0.0396-0.0000 ( 2923 PWs) bands (ev): -5.6344 -5.6344 -3.8412 -3.8412 -3.8296 -3.8296 4.2708 4.2708 4.9337 4.9337 5.0575 5.0575 5.1646 5.1646 5.2505 5.2505 5.4836 5.4836 7.5142 7.5142 7.6811 7.6811 9.2519 9.2519 10.6499 10.6499 10.6898 10.6898 11.2603 11.2603 12.3624 12.3624 k = 0.0784 0.0453-0.0000 ( 2937 PWs) bands (ev): -5.6185 -5.6185 -3.8406 -3.8406 -3.8264 -3.8264 4.2058 4.2058 4.9328 4.9328 5.0665 5.0665 5.1625 5.1625 5.2687 5.2687 5.5691 5.5691 7.4460 7.4460 7.6569 7.6569 9.2078 9.2078 10.6915 10.6915 10.7320 10.7320 11.2708 11.2708 12.3382 12.3382 k = 0.0882 0.0509-0.0000 ( 2939 PWs) bands (ev): -5.6006 -5.6006 -3.8410 -3.8410 -3.8218 -3.8218 4.1428 4.1428 4.9298 4.9298 5.0767 5.0767 5.1626 5.1626 5.2888 5.2888 5.6552 5.6552 7.3711 7.3711 7.6316 7.6316 9.1609 9.1609 10.7370 10.7370 10.7751 10.7751 11.2815 11.2815 12.3110 12.3110 k = 0.0980 0.0566-0.0000 ( 2939 PWs) bands (ev): -5.5808 -5.5808 -3.8419 -3.8419 -3.8162 -3.8162 4.0821 4.0821 4.9240 4.9240 5.0880 5.0880 5.1654 5.1654 5.3108 5.3108 5.7413 5.7413 7.2903 7.2903 7.6056 7.6056 9.1114 9.1114 10.7856 10.7856 10.8185 10.8185 11.2924 11.2924 12.2811 12.2811 k = 0.1078 0.0623-0.0000 ( 2931 PWs) bands (ev): -5.5590 -5.5590 -3.8433 -3.8433 -3.8101 -3.8101 4.0239 4.0239 4.9151 4.9151 5.1003 5.1003 5.1713 5.1713 5.3344 5.3344 5.8271 5.8271 7.2047 7.2047 7.5793 7.5793 9.0596 9.0596 10.8368 10.8368 10.8619 10.8619 11.3036 11.3036 12.2490 12.2490 k = 0.1176 0.0679-0.0000 ( 2923 PWs) bands (ev): -5.5354 -5.5354 -3.8449 -3.8449 -3.8034 -3.8034 3.9685 3.9685 4.9031 4.9031 5.1137 5.1137 5.1806 5.1806 5.3595 5.3595 5.9121 5.9121 7.1152 7.1152 7.5530 7.5530 9.0055 9.0055 10.8889 10.8889 10.9061 10.9061 11.3153 11.3153 12.2152 12.2152 k = 0.1275 0.0736-0.0000 ( 2923 PWs) bands (ev): -5.5099 -5.5099 -3.8466 -3.8466 -3.7964 -3.7964 3.9160 3.9160 4.8880 4.8880 5.1280 5.1280 5.1931 5.1931 5.3861 5.3861 5.9959 5.9959 7.0228 7.0228 7.5272 7.5272 8.9491 8.9491 10.9367 10.9367 10.9554 10.9554 11.3278 11.3278 12.1800 12.1800 k = 0.1373 0.0792-0.0000 ( 2925 PWs) bands (ev): -5.4827 -5.4827 -3.8486 -3.8486 -3.7891 -3.7891 3.8665 3.8665 4.8703 4.8703 5.1431 5.1431 5.2083 5.2083 5.4140 5.4140 6.0780 6.0780 6.9284 6.9284 7.5024 7.5024 8.8907 8.8907 10.9783 10.9783 11.0113 11.0113 11.3415 11.3415 12.1437 12.1437 k = 0.1471 0.0849-0.0000 ( 2921 PWs) bands (ev): -5.4537 -5.4537 -3.8507 -3.8507 -3.7815 -3.7815 3.8202 3.8202 4.8501 4.8501 5.1588 5.1588 5.2261 5.2261 5.4430 5.4430 6.1576 6.1576 6.8335 6.8335 7.4790 7.4790 8.8301 8.8301 11.0168 11.0168 11.0699 11.0699 11.3568 11.3568 12.1066 12.1066 k = 0.1569 0.0906-0.0000 ( 2927 PWs) bands (ev): -5.4231 -5.4231 -3.8530 -3.8530 -3.7738 -3.7738 3.7772 3.7772 4.8279 4.8279 5.1750 5.1750 5.2460 5.2460 5.4730 5.4730 6.2332 6.2332 6.7400 6.7400 7.4573 7.4573 8.7676 8.7676 11.0533 11.0533 11.1298 11.1298 11.3743 11.3743 12.0692 12.0692 k = 0.1667 0.0962-0.0000 ( 2923 PWs) bands (ev): -5.3910 -5.3910 -3.8554 -3.8554 -3.7661 -3.7661 3.7375 3.7375 4.8038 4.8038 5.1915 5.1915 5.2677 5.2677 5.5039 5.5039 6.3012 6.3012 6.6522 6.6522 7.4378 7.4378 8.7034 8.7034 11.0877 11.0877 11.1903 11.1903 11.3943 11.3943 12.0317 12.0317 k = 0.1765 0.1019-0.0000 ( 2919 PWs) bands (ev): -5.3573 -5.3573 -3.8580 -3.8580 -3.7584 -3.7584 3.7013 3.7013 4.7781 4.7781 5.2080 5.2080 5.2907 5.2907 5.5357 5.5357 6.3488 6.3488 6.5832 6.5832 7.4208 7.4208 8.6376 8.6376 11.1200 11.1200 11.2507 11.2507 11.4175 11.4175 11.9944 11.9944 k = 0.1863 0.1075-0.0000 ( 2917 PWs) bands (ev): -5.3223 -5.3223 -3.8606 -3.8606 -3.7507 -3.7507 3.6686 3.6686 4.7509 4.7509 5.2243 5.2243 5.3148 5.3148 5.5681 5.5681 6.3438 6.3438 6.5659 6.5659 7.4067 7.4067 8.5705 8.5705 11.1500 11.1500 11.3107 11.3107 11.4442 11.4442 11.9578 11.9578 k = 0.1961 0.1132-0.0000 ( 2917 PWs) bands (ev): -5.2859 -5.2859 -3.8634 -3.8634 -3.7432 -3.7432 3.6395 3.6395 4.7221 4.7221 5.2401 5.2401 5.3394 5.3394 5.6012 5.6012 6.2832 6.2832 6.6040 6.6040 7.3957 7.3957 8.5025 8.5025 11.1775 11.1775 11.3696 11.3696 11.4748 11.4748 11.9223 11.9223 k = 0.2059 0.1189-0.0000 ( 2913 PWs) bands (ev): -5.2483 -5.2483 -3.8663 -3.8663 -3.7359 -3.7359 3.6139 3.6139 4.6918 4.6918 5.2552 5.2552 5.3641 5.3641 5.6349 5.6349 6.2031 6.2031 6.6620 6.6620 7.3881 7.3881 8.4339 8.4339 11.2022 11.2022 11.4269 11.4269 11.5095 11.5095 11.8885 11.8885 k = 0.2157 0.1245-0.0000 ( 2911 PWs) bands (ev): -5.2095 -5.2095 -3.8693 -3.8693 -3.7289 -3.7289 3.5919 3.5919 4.6599 4.6599 5.2692 5.2692 5.3881 5.3881 5.6690 5.6690 6.1197 6.1197 6.7248 6.7248 7.3841 7.3841 8.3650 8.3650 11.2241 11.2241 11.4815 11.4815 11.5483 11.5483 11.8573 11.8573 k = 0.2255 0.1302-0.0000 ( 2919 PWs) bands (ev): -5.1697 -5.1697 -3.8723 -3.8723 -3.7222 -3.7222 3.5735 3.5735 4.6264 4.6264 5.2820 5.2820 5.4103 5.4103 5.7034 5.7034 6.0387 6.0387 6.7880 6.7880 7.3838 7.3838 8.2964 8.2964 11.2432 11.2432 11.5321 11.5321 11.5911 11.5911 11.8304 11.8304 k = 0.2353 0.1358-0.0000 ( 2919 PWs) bands (ev): -5.1290 -5.1290 -3.8754 -3.8754 -3.7160 -3.7160 3.5587 3.5587 4.5911 4.5911 5.2934 5.2934 5.4293 5.4293 5.7381 5.7381 5.9635 5.9635 6.8501 6.8501 7.3873 7.3873 8.2285 8.2285 11.2593 11.2593 11.5756 11.5756 11.6373 11.6373 11.8109 11.8109 k = 0.2451 0.1415-0.0000 ( 2919 PWs) bands (ev): -5.0875 -5.0875 -3.8786 -3.8786 -3.7101 -3.7101 3.5476 3.5476 4.5538 4.5538 5.3032 5.3032 5.4425 5.4425 5.7723 5.7723 5.8979 5.8979 6.9105 6.9105 7.3946 7.3946 8.1618 8.1618 11.2727 11.2727 11.6065 11.6065 11.6870 11.6870 11.8040 11.8040 k = 0.2549 0.1472-0.0000 ( 2919 PWs) bands (ev): -5.0453 -5.0453 -3.8819 -3.8819 -3.7048 -3.7048 3.5400 3.5400 4.5144 4.5144 5.3112 5.3112 5.4466 5.4466 5.8015 5.8015 5.8502 5.8502 6.9688 6.9688 7.4056 7.4056 8.0967 8.0967 11.2835 11.2835 11.6193 11.6193 11.7398 11.7398 11.8151 11.8151 k = 0.2647 0.1528-0.0000 ( 2919 PWs) bands (ev): -5.0025 -5.0025 -3.8852 -3.8852 -3.7001 -3.7001 3.5359 3.5359 4.4728 4.4728 5.3174 5.3174 5.4379 5.4379 5.7949 5.7949 5.8553 5.8553 7.0249 7.0249 7.4202 7.4202 8.0339 8.0339 11.2916 11.2916 11.6156 11.6156 11.7948 11.7948 11.8428 11.8428 k = 0.2745 0.1585-0.0000 ( 2919 PWs) bands (ev): -4.9592 -4.9592 -3.8885 -3.8885 -3.6959 -3.6959 3.5353 3.5353 4.4290 4.4290 5.3218 5.3218 5.4146 5.4146 5.7788 5.7788 5.8883 5.8883 7.0788 7.0788 7.4381 7.4381 7.9738 7.9738 11.2974 11.2974 11.6028 11.6028 11.8500 11.8500 11.8811 11.8811 k = 0.2843 0.1641-0.0000 ( 2919 PWs) bands (ev): -4.9156 -4.9156 -3.8918 -3.8918 -3.6923 -3.6923 3.5382 3.5382 4.3830 4.3830 5.3242 5.3242 5.3791 5.3791 5.7759 5.7759 5.9242 5.9242 7.1303 7.1303 7.4592 7.4592 7.9169 7.9169 11.3007 11.3007 11.5864 11.5864 11.9012 11.9012 11.9280 11.9280 k = 0.2941 0.1698-0.0000 ( 2911 PWs) bands (ev): -4.8719 -4.8719 -3.8952 -3.8952 -3.6894 -3.6894 3.5444 3.5444 4.3349 4.3349 5.3228 5.3228 5.3377 5.3377 5.7835 5.7835 5.9608 5.9608 7.1795 7.1795 7.4831 7.4831 7.8638 7.8638 11.3018 11.3018 11.5695 11.5695 11.9453 11.9453 11.9824 11.9824 k = 0.3039 0.1755-0.0000 ( 2917 PWs) bands (ev): -4.8281 -4.8281 -3.8986 -3.8986 -3.6872 -3.6872 3.5538 3.5538 4.2849 4.2849 5.2863 5.2863 5.3262 5.3262 5.7975 5.7975 5.9977 5.9977 7.2265 7.2265 7.5094 7.5094 7.8151 7.8151 11.3008 11.3008 11.5534 11.5534 11.9849 11.9849 12.0391 12.0391 k = 0.3137 0.1811-0.0000 ( 2917 PWs) bands (ev): -4.7844 -4.7844 -3.9020 -3.9020 -3.6857 -3.6857 3.5665 3.5665 4.2334 4.2334 5.2380 5.2380 5.3237 5.3237 5.8149 5.8149 6.0345 6.0345 7.2712 7.2712 7.5376 7.5376 7.7712 7.7712 11.2977 11.2977 11.5392 11.5392 12.0215 12.0215 12.0942 12.0942 k = 0.3235 0.1868-0.0000 ( 2917 PWs) bands (ev): -4.7409 -4.7409 -3.9054 -3.9054 -3.6849 -3.6849 3.5821 3.5821 4.1808 4.1808 5.1894 5.1894 5.3203 5.3203 5.8338 5.8338 6.0711 6.0711 7.3136 7.3136 7.5673 7.5673 7.7327 7.7327 11.2926 11.2926 11.5272 11.5272 12.0551 12.0551 12.1453 12.1453 k = 0.3333 0.1925-0.0000 ( 2913 PWs) bands (ev): -4.6979 -4.6979 -3.9087 -3.9087 -3.6848 -3.6848 3.6008 3.6008 4.1275 4.1275 5.1415 5.1415 5.3158 5.3158 5.8528 5.8528 6.1073 6.1073 7.3538 7.3538 7.5976 7.5976 7.7003 7.7003 11.2857 11.2857 11.5178 11.5178 12.0856 12.0856 12.1896 12.1896 k = 0.3431 0.1981-0.0000 ( 2903 PWs) bands (ev): -4.6554 -4.6554 -3.9121 -3.9121 -3.6855 -3.6855 3.6222 3.6222 4.0742 4.0742 5.0943 5.0943 5.3105 5.3105 5.8712 5.8712 6.1430 6.1430 7.3917 7.3917 7.6262 7.6262 7.6761 7.6761 11.2769 11.2769 11.5114 11.5114 12.1128 12.1128 12.2247 12.2247 k = 0.3529 0.2038-0.0000 ( 2901 PWs) bands (ev): -4.6137 -4.6137 -3.9154 -3.9154 -3.6868 -3.6868 3.6462 3.6462 4.0214 4.0214 5.0478 5.0478 5.3046 5.3046 5.8885 5.8885 6.1779 6.1779 7.4272 7.4272 7.6378 7.6378 7.6754 7.6754 11.2662 11.2662 11.5080 11.5080 12.1365 12.1365 12.2482 12.2482 k = 0.3627 0.2094-0.0000 ( 2910 PWs) bands (ev): -4.5729 -4.5729 -3.9187 -3.9187 -3.6888 -3.6888 3.6724 3.6724 3.9698 3.9698 5.0019 5.0019 5.2981 5.2981 5.9044 5.9044 6.2118 6.2118 7.4600 7.4600 7.6285 7.6285 7.7017 7.7017 11.2537 11.2537 11.5078 11.5078 12.1563 12.1563 12.2590 12.2590 k = 0.3725 0.2151-0.0000 ( 2914 PWs) bands (ev): -4.5331 -4.5331 -3.9220 -3.9220 -3.6915 -3.6915 3.7004 3.7004 3.9203 3.9203 4.9561 4.9561 5.2913 5.2913 5.9187 5.9187 6.2445 6.2445 7.4897 7.4897 7.6210 7.6210 7.7322 7.7322 11.2393 11.2393 11.5110 11.5110 12.1721 12.1721 12.2578 12.2578 k = 0.3824 0.2208-0.0000 ( 2910 PWs) bands (ev): -4.4946 -4.4946 -3.9252 -3.9252 -3.6947 -3.6947 3.7288 3.7288 3.8748 3.8748 4.9103 4.9103 5.2843 5.2843 5.9315 5.9315 6.2759 6.2759 7.5157 7.5157 7.6193 7.6193 7.7627 7.7627 11.2229 11.2229 11.5175 11.5175 12.1832 12.1832 12.2470 12.2470 k = 0.3922 0.2264-0.0000 ( 2908 PWs) bands (ev): -4.4576 -4.4576 -3.9285 -3.9285 -3.6985 -3.6985 3.7520 3.7520 3.8389 3.8389 4.8643 4.8643 5.2773 5.2773 5.9426 5.9426 6.3058 6.3058 7.5372 7.5372 7.6244 7.6244 7.7923 7.7923 11.2047 11.2047 11.5275 11.5275 12.1882 12.1882 12.2305 12.2305 k = 0.4020 0.2321-0.0000 ( 2908 PWs) bands (ev): -4.4222 -4.4222 -3.9317 -3.9317 -3.7027 -3.7027 3.7496 3.7496 3.8334 3.8334 4.8178 4.8178 5.2705 5.2705 5.9523 5.9523 6.3338 6.3338 7.5542 7.5542 7.6359 7.6359 7.8204 7.8204 11.1848 11.1848 11.5407 11.5407 12.1825 12.1825 12.2157 12.2157 k = 0.4118 0.2377-0.0000 ( 2914 PWs) bands (ev): -4.3888 -4.3888 -3.9349 -3.9349 -3.7073 -3.7073 3.7207 3.7207 3.8593 3.8593 4.7710 4.7710 5.2640 5.2640 5.9605 5.9605 6.3599 6.3599 7.5677 7.5677 7.6518 7.6518 7.8467 7.8467 11.1634 11.1634 11.5569 11.5569 12.1633 12.1633 12.2078 12.2078 k = 0.4216 0.2434-0.0000 ( 2914 PWs) bands (ev): -4.3575 -4.3575 -3.9381 -3.9381 -3.7122 -3.7122 3.6870 3.6870 3.8950 3.8950 4.7238 4.7238 5.2578 5.2578 5.9676 5.9676 6.3839 6.3839 7.5793 7.5793 7.6698 7.6698 7.8709 7.8709 11.1409 11.1409 11.5759 11.5759 12.1383 12.1383 12.2012 12.2012 k = 0.4314 0.2491-0.0000 ( 2914 PWs) bands (ev): -4.3286 -4.3286 -3.9412 -3.9412 -3.7171 -3.7171 3.6548 3.6548 3.9342 3.9342 4.6763 4.6763 5.2521 5.2521 5.9735 5.9735 6.4055 6.4055 7.5901 7.5901 7.6882 7.6882 7.8928 7.8928 11.1179 11.1179 11.5970 11.5970 12.1130 12.1130 12.1924 12.1924 k = 0.4412 0.2547-0.0000 ( 2904 PWs) bands (ev): -4.3024 -4.3024 -3.9442 -3.9442 -3.7220 -3.7220 3.6258 3.6258 3.9751 3.9751 4.6289 4.6289 5.2470 5.2470 5.9785 5.9785 6.4246 6.4246 7.6001 7.6001 7.7057 7.7057 7.9121 7.9121 11.0953 11.0953 11.6197 11.6197 12.0898 12.0898 12.1809 12.1809 k = 0.4510 0.2604-0.0000 ( 2904 PWs) bands (ev): -4.2792 -4.2792 -3.9472 -3.9472 -3.7266 -3.7266 3.6007 3.6007 4.0168 4.0168 4.5820 4.5820 5.2426 5.2426 5.9825 5.9825 6.4410 6.4410 7.6094 7.6094 7.7216 7.7216 7.9287 7.9287 11.0738 11.0738 11.6429 11.6429 12.0697 12.0697 12.1673 12.1673 k = 0.4608 0.2660-0.0000 ( 2904 PWs) bands (ev): -4.2595 -4.2595 -3.9499 -3.9499 -3.7307 -3.7307 3.5798 3.5798 4.0582 4.0582 4.5364 4.5364 5.2389 5.2389 5.9857 5.9857 6.4547 6.4547 7.6176 7.6176 7.7353 7.7353 7.9424 7.9424 11.0545 11.0545 11.6656 11.6656 12.0533 12.0533 12.1525 12.1525 k = 0.4706 0.2717-0.0000 ( 2914 PWs) bands (ev): -4.2436 -4.2436 -3.9522 -3.9522 -3.7342 -3.7342 3.5633 3.5633 4.0979 4.0979 4.4935 4.4935 5.2359 5.2359 5.9882 5.9882 6.4654 6.4654 7.6243 7.6243 7.7465 7.7465 7.9532 7.9532 11.0383 11.0383 11.6862 11.6862 12.0409 12.0409 12.1379 12.1379 k = 0.4804 0.2774-0.0000 ( 2916 PWs) bands (ev): -4.2318 -4.2318 -3.9541 -3.9541 -3.7368 -3.7368 3.5515 3.5515 4.1331 4.1331 4.4560 4.4560 5.2338 5.2338 5.9899 5.9899 6.4732 6.4732 7.6293 7.6293 7.7547 7.7547 7.9609 7.9609 11.0261 11.0261 11.7029 11.7029 12.0324 12.0324 12.1253 12.1253 k = 0.4902 0.2830-0.0000 ( 2918 PWs) bands (ev): -4.2246 -4.2246 -3.9552 -3.9552 -3.7385 -3.7385 3.5443 3.5443 4.1593 4.1593 4.4285 4.4285 5.2325 5.2325 5.9910 5.9910 6.4778 6.4778 7.6324 7.6324 7.7598 7.7598 7.9656 7.9656 11.0184 11.0184 11.7140 11.7140 12.0275 12.0275 12.1167 12.1167 k = 0.5000 0.2887-0.0000 ( 2922 PWs) bands (ev): -4.2222 -4.2222 -3.9556 -3.9556 -3.7390 -3.7390 3.5419 3.5419 4.1693 4.1693 4.4180 4.4180 5.2321 5.2321 5.9913 5.9913 6.4794 6.4794 7.6335 7.6335 7.7615 7.7615 7.9672 7.9672 11.0158 11.0158 11.7179 11.7179 12.0259 12.0259 12.1137 12.1137 k = 0.5000 0.2887-0.0000 ( 2922 PWs) bands (ev): -4.2222 -4.2222 -3.9556 -3.9556 -3.7390 -3.7390 3.5419 3.5419 4.1693 4.1693 4.4180 4.4180 5.2321 5.2321 5.9913 5.9913 6.4794 6.4794 7.6335 7.6335 7.7615 7.7615 7.9672 7.9672 11.0158 11.0158 11.7179 11.7179 12.0259 12.0259 12.1137 12.1137 k = 0.4944 0.2983-0.0000 ( 2922 PWs) bands (ev): -4.2218 -4.2218 -3.9553 -3.9553 -3.7393 -3.7393 3.5426 3.5426 4.1707 4.1707 4.4184 4.4184 5.2307 5.2307 5.9918 5.9918 6.4758 6.4758 7.6331 7.6331 7.7590 7.7590 7.9684 7.9684 11.0177 11.0177 11.7199 11.7199 12.0002 12.0002 12.1407 12.1407 k = 0.4889 0.3079-0.0000 ( 2918 PWs) bands (ev): -4.2205 -4.2205 -3.9543 -3.9543 -3.7399 -3.7399 3.5448 3.5448 4.1750 4.1750 4.4196 4.4196 5.2265 5.2265 5.9932 5.9932 6.4651 6.4651 7.6318 7.6318 7.7518 7.7518 7.9720 7.9720 11.0229 11.0229 11.7258 11.7258 11.9558 11.9558 12.1892 12.1892 k = 0.4833 0.3175-0.0000 ( 2918 PWs) bands (ev): -4.2183 -4.2183 -3.9526 -3.9526 -3.7410 -3.7410 3.5483 3.5483 4.1822 4.1822 4.4215 4.4215 5.2196 5.2196 5.9955 5.9955 6.4476 6.4476 7.6297 7.6297 7.7401 7.7401 7.9778 7.9778 11.0303 11.0303 11.7355 11.7355 11.9121 11.9121 12.2377 12.2377 k = 0.4778 0.3272-0.0000 ( 2916 PWs) bands (ev): -4.2153 -4.2153 -3.9503 -3.9503 -3.7425 -3.7425 3.5533 3.5533 4.1921 4.1921 4.4243 4.4243 5.2098 5.2098 5.9987 5.9987 6.4239 6.4239 7.6267 7.6267 7.7243 7.7243 7.9854 7.9854 11.0381 11.0381 11.7483 11.7483 11.8745 11.8745 12.2554 12.2554 k = 0.4722 0.3368-0.0000 ( 2916 PWs) bands (ev): -4.2115 -4.2115 -3.9474 -3.9474 -3.7445 -3.7445 3.5597 3.5597 4.2048 4.2048 4.4278 4.4278 5.1971 5.1971 6.0027 6.0027 6.3944 6.3944 7.6227 7.6227 7.7048 7.7048 7.9946 7.9946 11.0437 11.0437 11.7631 11.7631 11.8476 11.8476 12.2338 12.2338 k = 0.4667 0.3464-0.0000 ( 2916 PWs) bands (ev): -4.2068 -4.2068 -3.9438 -3.9438 -3.7469 -3.7469 3.5675 3.5675 4.2202 4.2202 4.4322 4.4322 5.1814 5.1814 6.0074 6.0074 6.3600 6.3600 7.6177 7.6177 7.6820 7.6820 8.0052 8.0052 11.0442 11.0442 11.7772 11.7772 11.8369 11.8369 12.2030 12.2030 k = 0.4611 0.3560-0.0000 ( 2916 PWs) bands (ev): -4.2014 -4.2014 -3.9397 -3.9397 -3.7497 -3.7497 3.5768 3.5768 4.2382 4.2382 4.4375 4.4375 5.1628 5.1628 6.0126 6.0126 6.3215 6.3215 7.6116 7.6116 7.6563 7.6563 8.0169 8.0169 11.0366 11.0366 11.7899 11.7899 11.8458 11.8458 12.1681 12.1681 k = 0.4556 0.3657-0.0000 ( 2920 PWs) bands (ev): -4.1951 -4.1951 -3.9351 -3.9351 -3.7529 -3.7529 3.5874 3.5874 4.2586 4.2586 4.4437 4.4437 5.1411 5.1411 6.0183 6.0183 6.2798 6.2798 7.6042 7.6042 7.6284 7.6284 8.0295 8.0295 11.0190 11.0190 11.8078 11.8078 11.8689 11.8689 12.1308 12.1308 k = 0.4500 0.3753-0.0000 ( 2920 PWs) bands (ev): -4.1881 -4.1881 -3.9300 -3.9300 -3.7566 -3.7566 3.5995 3.5995 4.2814 4.2814 4.4509 4.4509 5.1163 5.1163 6.0240 6.0240 6.2358 6.2358 7.5925 7.5925 7.6018 7.6018 8.0430 8.0430 10.9907 10.9907 11.8366 11.8366 11.9001 11.9001 12.0923 12.0923 k = 0.4444 0.3849-0.0000 ( 2912 PWs) bands (ev): -4.1805 -4.1805 -3.9245 -3.9245 -3.7606 -3.7606 3.6130 3.6130 4.3063 4.3063 4.4590 4.4590 5.0883 5.0883 6.0296 6.0296 6.1903 6.1903 7.5642 7.5642 7.5894 7.5894 8.0570 8.0570 10.9529 10.9529 11.8761 11.8761 11.9373 11.9373 12.0544 12.0544 k = 0.4389 0.3945-0.0000 ( 2906 PWs) bands (ev): -4.1721 -4.1721 -3.9186 -3.9186 -3.7651 -3.7651 3.6278 3.6278 4.3332 4.3332 4.4682 4.4682 5.0572 5.0572 6.0346 6.0346 6.1445 6.1445 7.5315 7.5315 7.5794 7.5794 8.0715 8.0715 10.9070 10.9070 11.9197 11.9197 11.9793 11.9793 12.0229 12.0229 k = 0.4333 0.4041-0.0000 ( 2904 PWs) bands (ev): -4.1630 -4.1630 -3.9124 -3.9124 -3.7699 -3.7699 3.6441 3.6441 4.3617 4.3617 4.4784 4.4784 5.0229 5.0229 6.0375 6.0375 6.1001 6.1001 7.4981 7.4981 7.5692 7.5692 8.0863 8.0863 10.8550 10.8550 11.9406 11.9406 12.0040 12.0040 12.0448 12.0448 k = 0.4278 0.4138-0.0000 ( 2904 PWs) bands (ev): -4.1534 -4.1534 -3.9059 -3.9059 -3.7752 -3.7752 3.6617 3.6617 4.3916 4.3916 4.4899 4.4899 4.9857 4.9857 6.0314 6.0314 6.0646 6.0646 7.4646 7.4646 7.5586 7.5586 8.1012 8.1012 10.7986 10.7986 11.9164 11.9164 12.0414 12.0414 12.1105 12.1105 k = 0.4222 0.4234-0.0000 ( 2892 PWs) bands (ev): -4.1432 -4.1432 -3.8993 -3.8993 -3.7808 -3.7808 3.6807 3.6807 4.4224 4.4224 4.5028 4.5028 4.9455 4.9455 5.9995 5.9995 6.0547 6.0547 7.4318 7.4318 7.5478 7.5478 8.1161 8.1161 10.7391 10.7391 11.8819 11.8819 12.0874 12.0874 12.1874 12.1874 k = 0.4167 0.4330-0.0000 ( 2894 PWs) bands (ev): -4.1324 -4.1324 -3.8926 -3.8926 -3.7868 -3.7868 3.7010 3.7010 4.4534 4.4534 4.5174 4.5174 4.9028 4.9028 5.9593 5.9593 6.0532 6.0532 7.4004 7.4004 7.5368 7.5368 8.1307 8.1307 10.6777 10.6777 11.8467 11.8467 12.1356 12.1356 12.2710 12.2710 k = 0.4111 0.4426-0.0000 ( 2894 PWs) bands (ev): -4.1212 -4.1212 -3.8859 -3.8859 -3.7931 -3.7931 3.7228 3.7228 4.4836 4.4836 4.5342 4.5342 4.8579 4.8579 5.9200 5.9200 6.0509 6.0509 7.3711 7.3711 7.5258 7.5258 8.1449 8.1449 10.6154 10.6154 11.8127 11.8127 12.1851 12.1851 12.3587 12.3587 k = 0.4056 0.4523-0.0000 ( 2898 PWs) bands (ev): -4.1095 -4.1095 -3.8792 -3.8792 -3.7998 -3.7998 3.7458 3.7458 4.5113 4.5113 4.5541 4.5541 4.8114 4.8114 5.8830 5.8830 6.0463 6.0463 7.3446 7.3446 7.5149 7.5149 8.1587 8.1587 10.5531 10.5531 11.7804 11.7804 12.2358 12.2358 12.4488 12.4488 k = 0.4000 0.4619-0.0000 ( 2898 PWs) bands (ev): -4.0975 -4.0975 -3.8727 -3.8727 -3.8068 -3.8068 3.7702 3.7702 4.5352 4.5352 4.5769 4.5769 4.7647 4.7647 5.8489 5.8489 6.0387 6.0387 7.3214 7.3214 7.5041 7.5041 8.1718 8.1718 10.4914 10.4914 11.7503 11.7503 12.2876 12.2876 12.5399 12.5399 k = 0.3944 0.4715-0.0000 ( 2898 PWs) bands (ev): -4.0850 -4.0850 -3.8665 -3.8665 -3.8142 -3.8142 3.7958 3.7958 4.5556 4.5556 4.5990 4.5990 4.7212 4.7212 5.8182 5.8182 6.0277 6.0277 7.3022 7.3022 7.4936 7.4936 8.1841 8.1841 10.4309 10.4309 11.7224 11.7224 12.3402 12.3402 12.6307 12.6307 k = 0.3889 0.4811-0.0000 ( 2896 PWs) bands (ev): -4.0723 -4.0723 -3.8606 -3.8606 -3.8218 -3.8218 3.8228 3.8228 4.5721 4.5721 4.6082 4.6082 4.6932 4.6932 5.7911 5.7911 6.0129 6.0129 7.2874 7.2874 7.4833 7.4833 8.1956 8.1956 10.3724 10.3724 11.6969 11.6969 12.3935 12.3935 12.7201 12.7201 k = 0.3833 0.4907-0.0000 ( 2892 PWs) bands (ev): -4.0594 -4.0594 -3.8553 -3.8553 -3.8295 -3.8295 3.8510 3.8510 4.5673 4.5673 4.6049 4.6049 4.6974 4.6974 5.7681 5.7681 5.9946 5.9946 7.2773 7.2773 7.4732 7.4732 8.2061 8.2061 10.3165 10.3165 11.6739 11.6739 12.4473 12.4473 12.8067 12.8067 k = 0.3778 0.5004-0.0000 ( 2880 PWs) bands (ev): -4.0463 -4.0463 -3.8515 -3.8515 -3.8366 -3.8366 3.8805 3.8805 4.5272 4.5272 4.6185 4.6185 4.7181 4.7181 5.7493 5.7493 5.9726 5.9726 7.2718 7.2718 7.4632 7.4632 8.2156 8.2156 10.2637 10.2637 11.6534 11.6534 12.5013 12.5013 12.8889 12.8889 k = 0.3722 0.5100-0.0000 ( 2888 PWs) bands (ev): -4.0330 -4.0330 -3.8524 -3.8524 -3.8397 -3.8397 3.9112 3.9112 4.4787 4.4787 4.6355 4.6355 4.7416 4.7416 5.7350 5.7350 5.9476 5.9476 7.2710 7.2710 7.4531 7.4531 8.2241 8.2241 10.2147 10.2147 11.6354 11.6354 12.5553 12.5553 12.9631 12.9631 k = 0.3667 0.5196-0.0000 ( 2884 PWs) bands (ev): -4.0197 -4.0197 -3.8594 -3.8594 -3.8376 -3.8376 3.9431 3.9431 4.4287 4.4287 4.6525 4.6525 4.7639 4.7639 5.7253 5.7253 5.9201 5.9201 7.2746 7.2746 7.4428 7.4428 8.2314 8.2314 10.1702 10.1702 11.6199 11.6199 12.6091 12.6091 13.0180 13.0180 k = 0.3611 0.5292-0.0000 ( 2884 PWs) bands (ev): -4.0066 -4.0066 -3.8683 -3.8683 -3.8346 -3.8346 3.9761 3.9761 4.3789 4.3789 4.6687 4.6687 4.7835 4.7835 5.7204 5.7204 5.8910 5.8910 7.2821 7.2821 7.4320 7.4320 8.2377 8.2377 10.1308 10.1308 11.6069 11.6069 12.6623 12.6623 13.0393 13.0393 k = 0.3556 0.5389-0.0000 ( 2886 PWs) bands (ev): -3.9936 -3.9936 -3.8777 -3.8777 -3.8318 -3.8318 4.0102 4.0102 4.3303 4.3303 4.6835 4.6835 4.7999 4.7999 5.7202 5.7202 5.8613 5.8613 7.2930 7.2930 7.4204 7.4204 8.2429 8.2429 10.0972 10.0972 11.5962 11.5962 12.7147 12.7147 13.0370 13.0370 k = 0.3500 0.5485-0.0000 ( 2876 PWs) bands (ev): -3.9812 -3.9812 -3.8873 -3.8873 -3.8296 -3.8296 4.0453 4.0453 4.2834 4.2834 4.6962 4.6962 4.8126 4.8126 5.7245 5.7245 5.8321 5.8321 7.3069 7.3069 7.4077 7.4077 8.2469 8.2469 10.0700 10.0700 11.5880 11.5880 12.7658 12.7658 13.0203 13.0203 k = 0.3444 0.5581-0.0000 ( 2874 PWs) bands (ev): -3.9698 -3.9698 -3.8966 -3.8966 -3.8280 -3.8280 4.0814 4.0814 4.2387 4.2387 4.7062 4.7062 4.8216 4.8216 5.7331 5.7331 5.8047 5.8047 7.3229 7.3229 7.3936 7.3936 8.2498 8.2498 10.0499 10.0499 11.5821 11.5821 12.8150 12.8150 12.9933 12.9933 k = 0.3389 0.5677-0.0000 ( 2878 PWs) bands (ev): -3.9610 -3.9610 -3.9041 -3.9041 -3.8270 -3.8270 4.1181 4.1181 4.1967 4.1967 4.7126 4.7126 4.8268 4.8268 5.7454 5.7454 5.7806 5.7806 7.3406 7.3406 7.3779 7.3779 8.2515 8.2515 10.0375 10.0375 11.5785 11.5785 12.8605 12.8605 12.9600 12.9600 k = 0.3333 0.5774-0.0000 ( 2880 PWs) bands (ev): -3.9573 -3.9573 -3.9073 -3.9073 -3.8267 -3.8267 4.1492 4.1492 4.1637 4.1637 4.7149 4.7149 4.8285 4.8285 5.7600 5.7600 5.7619 5.7619 7.3567 7.3567 7.3625 7.3625 8.2521 8.2521 10.0332 10.0332 11.5773 11.5773 12.8888 12.8888 12.9355 12.9355 k = 0.3333 0.5774-0.0000 ( 2880 PWs) bands (ev): -3.9573 -3.9573 -3.9073 -3.9073 -3.8267 -3.8267 4.1492 4.1492 4.1637 4.1637 4.7149 4.7149 4.8285 4.8285 5.7600 5.7600 5.7619 5.7619 7.3567 7.3567 7.3625 7.3625 8.2521 8.2521 10.0332 10.0332 11.5773 11.5773 12.8888 12.8888 12.9355 12.9355 k = 0.3277 0.5676-0.0000 ( 2880 PWs) bands (ev): -3.9613 -3.9613 -3.9038 -3.9038 -3.8270 -3.8270 4.1187 4.1187 4.1961 4.1961 4.7124 4.7124 4.8269 4.8269 5.7469 5.7469 5.7794 5.7794 7.3387 7.3387 7.3795 7.3795 8.2515 8.2515 10.0378 10.0378 11.5786 11.5786 12.8593 12.8593 12.9613 12.9613 k = 0.3220 0.5578-0.0000 ( 2878 PWs) bands (ev): -3.9715 -3.9715 -3.8953 -3.8953 -3.8279 -3.8279 4.0854 4.0854 4.2349 4.2349 4.7048 4.7048 4.8223 4.8223 5.7399 5.7399 5.7997 5.7997 7.3153 7.3153 7.3989 7.3989 8.2496 8.2496 10.0516 10.0516 11.5824 11.5824 12.8116 12.8116 12.9981 12.9981 k = 0.3164 0.5480-0.0000 ( 2880 PWs) bands (ev): -3.9852 -3.9852 -3.8846 -3.8846 -3.8293 -3.8293 4.0554 4.0554 4.2736 4.2736 4.6921 4.6921 4.8153 4.8153 5.7405 5.7405 5.8214 5.8214 7.2889 7.2889 7.4179 7.4179 8.2463 8.2463 10.0749 10.0749 11.5888 11.5888 12.7599 12.7599 13.0315 13.0315 k = 0.3107 0.5382-0.0000 ( 2888 PWs) bands (ev): -4.0012 -4.0012 -3.8732 -3.8732 -3.8311 -3.8311 4.0292 4.0292 4.3111 4.3111 4.6754 4.6754 4.8065 4.8065 5.7491 5.7491 5.8437 5.8437 7.2595 7.2595 7.4359 7.4359 8.2416 8.2416 10.1077 10.1077 11.5978 11.5978 12.7061 12.7061 13.0584 13.0584 k = 0.3051 0.5284-0.0000 ( 2884 PWs) bands (ev): -4.0190 -4.0190 -3.8618 -3.8618 -3.8329 -3.8329 4.0069 4.0069 4.3455 4.3455 4.6565 4.6565 4.7965 4.7965 5.7654 5.7654 5.8661 5.8661 7.2271 7.2271 7.4524 7.4524 8.2354 8.2354 10.1500 10.1500 11.6097 11.6097 12.6512 12.6512 13.0755 13.0755 k = 0.2994 0.5186-0.0000 ( 2892 PWs) bands (ev): -4.0385 -4.0385 -3.8517 -3.8517 -3.8337 -3.8337 3.9886 3.9886 4.3735 4.3735 4.6394 4.6394 4.7858 4.7858 5.7890 5.7890 5.8881 5.8881 7.1918 7.1918 7.4672 7.4672 8.2275 8.2275 10.2015 10.2015 11.6244 11.6244 12.5959 12.5959 13.0780 13.0780 k = 0.2938 0.5089-0.0000 ( 2892 PWs) bands (ev): -4.0596 -4.0596 -3.8465 -3.8465 -3.8301 -3.8301 3.9745 3.9745 4.3894 4.3894 4.6303 4.6303 4.7750 4.7750 5.8191 5.8191 5.9094 5.9094 7.1538 7.1538 7.4799 7.4799 8.2179 8.2179 10.2617 10.2617 11.6421 11.6421 12.5406 12.5406 13.0640 13.0640 k = 0.2881 0.4991-0.0000 ( 2890 PWs) bands (ev): -4.0824 -4.0824 -3.8471 -3.8471 -3.8212 -3.8212 3.9645 3.9645 4.3874 4.3874 4.6361 4.6361 4.7644 4.7644 5.8547 5.8547 5.9297 5.9297 7.1133 7.1133 7.4903 7.4903 8.2064 8.2064 10.3301 10.3301 11.6626 11.6626 12.4860 12.4860 13.0388 13.0388 k = 0.2825 0.4893-0.0000 ( 2894 PWs) bands (ev): -4.1067 -4.1067 -3.8496 -3.8496 -3.8107 -3.8107 3.9586 3.9586 4.3670 4.3670 4.6578 4.6578 4.7543 4.7543 5.8944 5.8944 5.9495 5.9495 7.0705 7.0705 7.4983 7.4983 8.1931 8.1931 10.4058 10.4058 11.6859 11.6859 12.4326 12.4326 13.0085 13.0085 k = 0.2768 0.4795-0.0000 ( 2892 PWs) bands (ev): -4.1327 -4.1327 -3.8526 -3.8526 -3.8000 -3.8000 3.9570 3.9570 4.3334 4.3334 4.6908 4.6908 4.7453 4.7453 5.9348 5.9348 5.9710 5.9710 7.0258 7.0258 7.5037 7.5037 8.1778 8.1778 10.4879 10.4879 11.7119 11.7119 12.3810 12.3810 12.9765 12.9766 k = 0.2712 0.4697-0.0000 ( 2888 PWs) bands (ev): -4.1604 -4.1604 -3.8558 -3.8558 -3.7896 -3.7896 3.9594 3.9594 4.2918 4.2918 4.7250 4.7250 4.7434 4.7434 5.9647 5.9647 6.0046 6.0046 6.9796 6.9796 7.5064 7.5064 8.1607 8.1607 10.5754 10.5754 11.7403 11.7403 12.3320 12.3320 12.9444 12.9444 k = 0.2655 0.4599-0.0000 ( 2892 PWs) bands (ev): -4.1897 -4.1897 -3.8590 -3.8590 -3.7795 -3.7795 3.9659 3.9659 4.2456 4.2456 4.7257 4.7257 4.7804 4.7804 5.9812 5.9812 6.0522 6.0522 6.9323 6.9323 7.5064 7.5064 8.1419 8.1419 10.6666 10.6666 11.7707 11.7707 12.2864 12.2864 12.9129 12.9129 k = 0.2599 0.4501-0.0000 ( 2896 PWs) bands (ev): -4.2207 -4.2207 -3.8621 -3.8621 -3.7698 -3.7698 3.9764 3.9764 4.1970 4.1970 4.7200 4.7200 4.8278 4.8278 5.9919 5.9919 6.1054 6.1054 6.8841 6.8841 7.5036 7.5036 8.1215 8.1215 10.7600 10.7600 11.8025 11.8025 12.2452 12.2452 12.8825 12.8825 k = 0.2542 0.4404-0.0000 ( 2892 PWs) bands (ev): -4.2532 -4.2532 -3.8650 -3.8650 -3.7607 -3.7607 3.9906 3.9906 4.1473 4.1473 4.7153 4.7153 4.8776 4.8776 5.9991 5.9991 6.1611 6.1611 6.8356 6.8356 7.4981 7.4981 8.0999 8.0999 10.8535 10.8535 11.8350 11.8350 12.2096 12.2096 12.8534 12.8534 k = 0.2486 0.4306-0.0000 ( 2884 PWs) bands (ev): -4.2873 -4.2873 -3.8677 -3.8677 -3.7520 -3.7520 4.0084 4.0084 4.0975 4.0975 4.7122 4.7122 4.9289 4.9289 6.0031 6.0031 6.2183 6.2183 6.7871 6.7871 7.4900 7.4900 8.0774 8.0774 10.9444 10.9444 11.8674 11.8674 12.1809 12.1809 12.8254 12.8254 k = 0.2429 0.4208-0.0000 ( 2896 PWs) bands (ev): -4.3228 -4.3228 -3.8702 -3.8702 -3.7440 -3.7440 4.0289 4.0289 4.0488 4.0488 4.7108 4.7108 4.9811 4.9811 6.0040 6.0040 6.2760 6.2760 6.7390 6.7390 7.4791 7.4791 8.0545 8.0545 11.0296 11.0296 11.8986 11.8986 12.1604 12.1604 12.7982 12.7982 k = 0.2373 0.4110-0.0000 ( 2894 PWs) bands (ev): -4.3597 -4.3597 -3.8724 -3.8724 -3.7365 -3.7365 3.9989 3.9989 4.0547 4.0547 4.7113 4.7113 5.0340 5.0340 6.0017 6.0017 6.3335 6.3335 6.6917 6.6917 7.4657 7.4657 8.0318 8.0318 11.1059 11.1059 11.9274 11.9274 12.1488 12.1488 12.7719 12.7719 k = 0.2316 0.4012-0.0000 ( 2896 PWs) bands (ev): -4.3979 -4.3979 -3.8743 -3.8743 -3.7297 -3.7297 3.9520 3.9520 4.0818 4.0818 4.7141 4.7141 5.0872 5.0872 5.9962 5.9962 6.3901 6.3901 6.6456 6.6456 7.4499 7.4499 8.0100 8.0100 11.1700 11.1700 11.9529 11.9529 12.1454 12.1454 12.7488 12.7488 k = 0.2260 0.3914-0.0000 ( 2908 PWs) bands (ev): -4.4373 -4.4373 -3.8759 -3.8759 -3.7235 -3.7235 3.9067 3.9067 4.1115 4.1115 4.7193 4.7193 5.1404 5.1404 5.9874 5.9874 6.4449 6.4449 6.6013 6.6013 7.4317 7.4317 7.9898 7.9898 11.2195 11.2195 11.9739 11.9739 12.1473 12.1473 12.7304 12.7304 k = 0.2203 0.3816-0.0000 ( 2904 PWs) bands (ev): -4.4778 -4.4778 -3.8772 -3.8772 -3.7180 -3.7180 3.8634 3.8634 4.1433 4.1433 4.7271 4.7271 5.1934 5.1934 5.9753 5.9753 6.4965 6.4965 6.5595 6.5595 7.4113 7.4113 7.9722 7.9722 11.2539 11.2539 11.9893 11.9893 12.1493 12.1493 12.7133 12.7133 k = 0.2147 0.3719-0.0000 ( 2904 PWs) bands (ev): -4.5192 -4.5192 -3.8783 -3.8783 -3.7132 -3.7132 3.8224 3.8224 4.1768 4.1768 4.7377 4.7377 5.2459 5.2459 5.9598 5.9598 6.5148 6.5148 6.5500 6.5500 7.3889 7.3889 7.9582 7.9582 11.2743 11.2743 11.9979 11.9979 12.1454 12.1454 12.6937 12.6937 k = 0.2090 0.3621-0.0000 ( 2902 PWs) bands (ev): -4.5615 -4.5615 -3.8790 -3.8790 -3.7091 -3.7091 3.7840 3.7840 4.2115 4.2115 4.7514 4.7514 5.2974 5.2974 5.9410 5.9410 6.4791 6.4791 6.5930 6.5930 7.3645 7.3645 7.9486 7.9486 11.2832 11.2832 11.9989 11.9989 12.1321 12.1321 12.6707 12.6707 k = 0.2034 0.3523-0.0000 ( 2904 PWs) bands (ev): -4.6045 -4.6045 -3.8795 -3.8795 -3.7057 -3.7057 3.7483 3.7483 4.2468 4.2468 4.7684 4.7684 5.3475 5.3475 5.9191 5.9191 6.4447 6.4447 6.6330 6.6330 7.3381 7.3381 7.9445 7.9445 11.2833 11.2833 11.9917 11.9917 12.1089 12.1089 12.6447 12.6447 k = 0.1977 0.3425-0.0000 ( 2904 PWs) bands (ev): -4.6480 -4.6480 -3.8796 -3.8796 -3.7031 -3.7031 3.7156 3.7156 4.2822 4.2822 4.7887 4.7887 5.3959 5.3959 5.8941 5.8941 6.4132 6.4132 6.6680 6.6680 7.3099 7.3099 7.9469 7.9469 11.2774 11.2774 11.9764 11.9764 12.0775 12.0775 12.6165 12.6165 k = 0.1921 0.3327-0.0000 ( 2908 PWs) bands (ev): -4.6921 -4.6921 -3.8795 -3.8795 -3.7013 -3.7013 3.6860 3.6860 4.3174 4.3174 4.8124 4.8124 5.4419 5.4419 5.8664 5.8664 6.3852 6.3852 6.6979 6.6979 7.2795 7.2795 7.9564 7.9564 11.2676 11.2676 11.9536 11.9536 12.0400 12.0400 12.5872 12.5872 k = 0.1864 0.3229-0.0000 ( 2920 PWs) bands (ev): -4.7364 -4.7364 -3.8792 -3.8792 -3.7002 -3.7002 3.6596 3.6596 4.3518 4.3518 4.8393 4.8393 5.4849 5.4849 5.8363 5.8363 6.3608 6.3608 6.7228 6.7228 7.2469 7.2469 7.9735 7.9735 11.2555 11.2555 11.9241 11.9241 11.9983 11.9983 12.5576 12.5576 k = 0.1808 0.3131-0.0000 ( 2920 PWs) bands (ev): -4.7810 -4.7810 -3.8786 -3.8786 -3.6998 -3.6998 3.6367 3.6367 4.3852 4.3852 4.8693 4.8693 5.5243 5.5243 5.8042 5.8042 6.3403 6.3403 6.7437 6.7437 7.2119 7.2119 7.9981 7.9981 11.2423 11.2423 11.8889 11.8889 11.9538 11.9538 12.5284 12.5284 k = 0.1751 0.3034-0.0000 ( 2912 PWs) bands (ev): -4.8256 -4.8256 -3.8778 -3.8778 -3.7002 -3.7002 3.6172 3.6172 4.4174 4.4174 4.9018 4.9018 5.5593 5.5593 5.7704 5.7704 6.3241 6.3241 6.7616 6.7616 7.1743 7.1743 8.0299 8.0299 11.2289 11.2289 11.8491 11.8491 11.9076 11.9076 12.4999 12.4999 k = 0.1695 0.2936-0.0000 ( 2908 PWs) bands (ev): -4.8702 -4.8702 -3.8768 -3.8768 -3.7013 -3.7013 3.6014 3.6014 4.4484 4.4484 4.9361 4.9361 5.5893 5.5893 5.7353 5.7353 6.3126 6.3126 6.7781 6.7781 7.1339 7.1339 8.0682 8.0682 11.2158 11.2158 11.8056 11.8056 11.8604 11.8604 12.4721 12.4721 k = 0.1638 0.2838-0.0000 ( 2903 PWs) bands (ev): -4.9146 -4.9146 -3.8756 -3.8756 -3.7032 -3.7032 3.5893 3.5893 4.4782 4.4782 4.9713 4.9713 5.6136 5.6136 5.6994 5.6994 6.3063 6.3063 6.7944 6.7944 7.0908 7.0908 8.1121 8.1121 11.2033 11.2033 11.7595 11.7595 11.8128 11.8128 12.4452 12.4452 k = 0.1582 0.2740-0.0000 ( 2903 PWs) bands (ev): -4.9587 -4.9587 -3.8742 -3.8742 -3.7057 -3.7057 3.5809 3.5809 4.5070 4.5070 5.0064 5.0064 5.6315 5.6315 5.6630 5.6630 6.3057 6.3057 6.8116 6.8116 7.0454 7.0454 8.1608 8.1608 11.1917 11.1917 11.7116 11.7116 11.7651 11.7651 12.4190 12.4190 k = 0.1525 0.2642-0.0000 ( 2905 PWs) bands (ev): -5.0024 -5.0024 -3.8727 -3.8727 -3.7089 -3.7089 3.5764 3.5764 4.5349 4.5349 5.0403 5.0403 5.6248 5.6248 5.6444 5.6444 6.3115 6.3115 6.8300 6.8300 6.9985 6.9985 8.2130 8.2130 11.1809 11.1809 11.6626 11.6626 11.7177 11.7177 12.3938 12.3938 k = 0.1469 0.2544-0.0000 ( 2901 PWs) bands (ev): -5.0455 -5.0455 -3.8710 -3.8710 -3.7128 -3.7128 3.5758 3.5758 4.5621 4.5621 5.0719 5.0719 5.5884 5.5884 5.6490 5.6490 6.3242 6.3242 6.8462 6.8462 6.9543 6.9543 8.2680 8.2680 11.1708 11.1708 11.6131 11.6131 11.6710 11.6710 12.3694 12.3694 k = 0.1412 0.2446-0.0000 ( 2905 PWs) bands (ev): -5.0880 -5.0880 -3.8692 -3.8692 -3.7172 -3.7172 3.5792 3.5792 4.5888 4.5888 5.1004 5.1004 5.5516 5.5516 5.6476 5.6476 6.3444 6.3444 6.8428 6.8428 6.9310 6.9310 8.3248 8.3248 11.1612 11.1612 11.5635 11.5635 11.6253 11.6253 12.3462 12.3462 k = 0.1356 0.2349-0.0000 ( 2909 PWs) bands (ev): -5.1297 -5.1297 -3.8673 -3.8673 -3.7223 -3.7223 3.5864 3.5864 4.6150 4.6150 5.1250 5.1250 5.5152 5.5152 5.6405 5.6405 6.3724 6.3724 6.8027 6.8027 6.9455 6.9455 8.3827 8.3827 11.1516 11.1516 11.5142 11.5142 11.5811 11.5811 12.3243 12.3243 k = 0.1299 0.2251-0.0000 ( 2905 PWs) bands (ev): -5.1706 -5.1706 -3.8654 -3.8654 -3.7278 -3.7278 3.5977 3.5977 4.6409 4.6409 5.1452 5.1452 5.4793 5.4793 5.6282 5.6282 6.4083 6.4083 6.7463 6.7463 6.9776 6.9776 8.4411 8.4411 11.1416 11.1416 11.4653 11.4653 11.5389 11.5389 12.3040 12.3040 k = 0.1243 0.2153-0.0000 ( 2901 PWs) bands (ev): -5.2105 -5.2105 -3.8634 -3.8634 -3.7338 -3.7338 3.6128 3.6128 4.6665 4.6665 5.1608 5.1608 5.4440 5.4440 5.6113 5.6113 6.4518 6.4518 6.6837 6.6837 7.0167 7.0167 8.4994 8.4994 11.1303 11.1303 11.4170 11.4170 11.4991 11.4991 12.2858 12.2858 k = 0.1186 0.2055-0.0000 ( 2903 PWs) bands (ev): -5.2493 -5.2493 -3.8613 -3.8613 -3.7401 -3.7401 3.6320 3.6320 4.6918 4.6918 5.1719 5.1719 5.4096 5.4096 5.5908 5.5908 6.5022 6.5022 6.6178 6.6178 7.0601 7.0601 8.5572 8.5572 11.1170 11.1170 11.3691 11.3691 11.4626 11.4626 12.2700 12.2700 k = 0.1130 0.1957-0.0000 ( 2903 PWs) bands (ev): -5.2869 -5.2869 -3.8593 -3.8593 -3.7468 -3.7468 3.6550 3.6550 4.7168 4.7168 5.1789 5.1789 5.3763 5.3763 5.5674 5.5674 6.5394 6.5394 6.5687 6.5687 7.1064 7.1064 8.6142 8.6142 11.1007 11.1007 11.3217 11.3217 11.4300 11.4300 12.2569 12.2569 k = 0.1073 0.1859-0.0000 ( 2903 PWs) bands (ev): -5.3233 -5.3233 -3.8572 -3.8572 -3.7538 -3.7538 3.6819 3.6819 4.7414 4.7414 5.1822 5.1822 5.3440 5.3440 5.5419 5.5419 6.4732 6.4732 6.6264 6.6264 7.1547 7.1547 8.6701 8.6701 11.0806 11.0806 11.2745 11.2745 11.4020 11.4020 12.2470 12.2470 k = 0.1017 0.1761-0.0000 ( 2905 PWs) bands (ev): -5.3583 -5.3583 -3.8552 -3.8552 -3.7610 -3.7610 3.7126 3.7126 4.7654 4.7654 5.1824 5.1824 5.3131 5.3131 5.5148 5.5148 6.3988 6.3988 6.6948 6.6948 7.2043 7.2043 8.7249 8.7249 11.0562 11.0562 11.2274 11.2274 11.3787 11.3787 12.2406 12.2406 k = 0.0960 0.1664-0.0000 ( 2909 PWs) bands (ev): -5.3919 -5.3919 -3.8531 -3.8531 -3.7683 -3.7683 3.7470 3.7470 4.7888 4.7888 5.1799 5.1799 5.2838 5.2838 5.4869 5.4869 6.3220 6.3220 6.7676 6.7676 7.2545 7.2545 8.7785 8.7785 11.0274 11.0274 11.1801 11.1801 11.3600 11.3600 12.2378 12.2378 k = 0.0904 0.1566-0.0000 ( 2917 PWs) bands (ev): -5.4240 -5.4240 -3.8512 -3.8512 -3.7757 -3.7757 3.7851 3.7851 4.8113 4.8113 5.1751 5.1751 5.2565 5.2565 5.4586 5.4586 6.2431 6.2431 6.8438 6.8438 7.3046 7.3046 8.8308 8.8308 10.9947 10.9947 11.1325 11.1325 11.3451 11.3451 12.2387 12.2387 k = 0.0847 0.1468-0.0000 ( 2921 PWs) bands (ev): -5.4545 -5.4545 -3.8493 -3.8493 -3.7830 -3.7830 3.8268 3.8268 4.8327 4.8327 5.1681 5.1681 5.2318 5.2318 5.4303 5.4303 6.1623 6.1623 6.9223 6.9223 7.3540 7.3540 8.8820 8.8820 10.9587 10.9587 11.0845 11.0845 11.3332 11.3332 12.2434 12.2434 k = 0.0791 0.1370-0.0000 ( 2929 PWs) bands (ev): -5.4834 -5.4834 -3.8475 -3.8475 -3.7903 -3.7903 3.8720 3.8720 4.8527 4.8527 5.1587 5.1587 5.2106 5.2106 5.4026 5.4026 6.0801 6.0801 7.0021 7.0021 7.4022 7.4022 8.9321 8.9321 10.9203 10.9203 11.0359 11.0359 11.3233 11.3233 12.2517 12.2517 k = 0.0734 0.1272-0.0000 ( 2937 PWs) bands (ev): -5.5105 -5.5105 -3.8457 -3.8457 -3.7974 -3.7974 3.9204 3.9204 4.8710 4.8710 5.1464 5.1464 5.1942 5.1942 5.3756 5.3756 5.9965 5.9965 7.0824 7.0824 7.4487 7.4487 8.9812 8.9812 10.8802 10.8802 10.9869 10.9869 11.3145 11.3145 12.2633 12.2633 k = 0.0678 0.1174-0.0000 ( 2933 PWs) bands (ev): -5.5359 -5.5359 -3.8442 -3.8442 -3.8042 -3.8042 3.9721 3.9721 4.8873 4.8873 5.1313 5.1313 5.1828 5.1828 5.3498 5.3498 5.9119 5.9119 7.1623 7.1623 7.4931 7.4931 9.0294 9.0294 10.8391 10.8391 10.9375 10.9375 11.3061 11.3061 12.2777 12.2777 k = 0.0621 0.1076-0.0000 ( 2933 PWs) bands (ev): -5.5595 -5.5595 -3.8427 -3.8427 -3.8107 -3.8107 4.0269 4.0269 4.9011 4.9011 5.1151 5.1151 5.1755 5.1755 5.3253 5.3253 5.8265 5.8265 7.2408 7.2408 7.5351 7.5351 9.0767 9.0767 10.7978 10.7978 10.8879 10.8879 11.2976 11.2976 12.2945 12.2945 k = 0.0565 0.0979-0.0000 ( 2931 PWs) bands (ev): -5.5812 -5.5812 -3.8416 -3.8416 -3.8167 -3.8167 4.0845 4.0845 4.9124 4.9124 5.0992 5.0992 5.1713 5.1713 5.3023 5.3023 5.7405 5.7405 7.3171 7.3171 7.5742 7.5742 9.1231 9.1231 10.7567 10.7567 10.8384 10.8384 11.2887 11.2887 12.3129 12.3129 k = 0.0508 0.0881-0.0000 ( 2933 PWs) bands (ev): -5.6010 -5.6010 -3.8407 -3.8407 -3.8221 -3.8221 4.1447 4.1447 4.9208 4.9208 5.0846 5.0846 5.1693 5.1693 5.2810 5.2810 5.6544 5.6544 7.3900 7.3900 7.6104 7.6104 9.1684 9.1684 10.7166 10.7166 10.7895 10.7895 11.2794 11.2794 12.3322 12.3322 k = 0.0452 0.0783-0.0000 ( 2933 PWs) bands (ev): -5.6188 -5.6188 -3.8404 -3.8404 -3.8266 -3.8266 4.2074 4.2074 4.9265 4.9265 5.0716 5.0716 5.1693 5.1693 5.2616 5.2616 5.5684 5.5684 7.4588 7.4588 7.6434 7.6434 9.2124 9.2124 10.6779 10.6779 10.7417 10.7417 11.2696 11.2696 12.3516 12.3516 k = 0.0395 0.0685-0.0000 ( 2933 PWs) bands (ev): -5.6346 -5.6346 -3.8411 -3.8411 -3.8297 -3.8297 4.2720 4.2720 4.9296 4.9296 5.0605 5.0605 5.1709 5.1709 5.2441 5.2441 5.4831 5.4831 7.5222 7.5222 7.6731 7.6731 9.2545 9.2545 10.6414 10.6414 10.6958 10.6958 11.2597 11.2597 12.3701 12.3701 k = 0.0339 0.0587-0.0000 ( 2933 PWs) bands (ev): -5.6483 -5.6483 -3.8430 -3.8430 -3.8313 -3.8313 4.3382 4.3382 4.9306 4.9306 5.0513 5.0513 5.1734 5.1734 5.2286 5.2286 5.3991 5.3991 7.5790 7.5790 7.6997 7.6997 9.2942 9.2942 10.6077 10.6077 10.6526 10.6526 11.2500 11.2500 12.3867 12.3867 k = 0.0282 0.0489-0.0000 ( 2933 PWs) bands (ev): -5.6600 -5.6600 -3.8455 -3.8455 -3.8317 -3.8317 4.4053 4.4053 4.9302 4.9302 5.0439 5.0439 5.1765 5.1765 5.2149 5.2149 5.3174 5.3174 7.6282 7.6282 7.7233 7.7233 9.3307 9.3307 10.5772 10.5772 10.6133 10.6133 11.2408 11.2408 12.4006 12.4006 k = 0.0226 0.0391-0.0000 ( 2929 PWs) bands (ev): -5.6696 -5.6696 -3.8480 -3.8480 -3.8317 -3.8317 4.4721 4.4721 4.9288 4.9288 5.0381 5.0381 5.1792 5.1792 5.2007 5.2007 5.2421 5.2421 7.6682 7.6682 7.7443 7.7443 9.3629 9.3629 10.5507 10.5507 10.5790 10.5790 11.2326 11.2326 12.4109 12.4109 k = 0.0169 0.0294-0.0000 ( 2929 PWs) bands (ev): -5.6771 -5.6771 -3.8501 -3.8501 -3.8315 -3.8315 4.5366 4.5366 4.9269 4.9269 5.0338 5.0338 5.1551 5.1551 5.1836 5.1836 5.2036 5.2036 7.6983 7.6983 7.7628 7.7628 9.3897 9.3897 10.5285 10.5285 10.5512 10.5512 11.2258 11.2258 12.4177 12.4177 k = 0.0113 0.0196-0.0000 ( 2929 PWs) bands (ev): -5.6825 -5.6825 -3.8517 -3.8517 -3.8313 -3.8313 4.5948 4.5948 4.9251 4.9251 5.0308 5.0308 5.0937 5.0937 5.1846 5.1846 5.1954 5.1954 7.7184 7.7184 7.7779 7.7779 9.4100 9.4100 10.5112 10.5112 10.5312 10.5312 11.2207 11.2207 12.4216 12.4216 k = 0.0056 0.0098-0.0000 ( 2933 PWs) bands (ev): -5.6857 -5.6857 -3.8527 -3.8527 -3.8311 -3.8311 4.6389 4.6389 4.9235 4.9235 5.0290 5.0290 5.0468 5.0468 5.1846 5.1846 5.1925 5.1925 7.7296 7.7296 7.7881 7.7881 9.4227 9.4227 10.5000 10.5000 10.5193 10.5193 11.2175 11.2175 12.4235 12.4235 k = 0.0000 0.0000 0.0000 ( 2937 PWs) bands (ev): -5.6867 -5.6867 -3.8530 -3.8530 -3.8311 -3.8311 4.6562 4.6562 4.9227 4.9227 5.0276 5.0276 5.0295 5.0295 5.1843 5.1843 5.1920 5.1920 7.7332 7.7332 7.7917 7.7917 9.4270 9.4270 10.4961 10.4961 10.5154 10.5154 11.2164 11.2164 12.4241 12.4241 k = 0.0000 0.0000 0.0000 ( 2937 PWs) bands (ev): -5.6867 -5.6867 -3.8530 -3.8530 -3.8311 -3.8311 4.6562 4.6562 4.9227 4.9227 5.0276 5.0276 5.0295 5.0295 5.1843 5.1843 5.1920 5.1920 7.7332 7.7332 7.7917 7.7917 9.4270 9.4270 10.4961 10.4961 10.5154 10.5154 11.2164 11.2164 12.4241 12.4241 k = 0.0000 0.0000 0.0112 ( 2931 PWs) bands (ev): -5.6856 -5.6856 -3.8855 -3.8855 -3.7998 -3.7998 4.6393 4.6393 4.9407 4.9407 5.0214 5.0214 5.0218 5.0218 5.1924 5.1924 5.1998 5.1998 7.7333 7.7333 7.7918 7.7918 9.4230 9.4230 10.4975 10.4975 10.5168 10.5168 11.2156 11.2156 12.4190 12.4190 k = 0.0000 0.0000 0.0225 ( 2937 PWs) bands (ev): -5.6823 -5.6823 -3.9281 -3.9281 -3.7611 -3.7611 4.5985 4.5985 4.9760 4.9760 5.0022 5.0022 5.0148 5.0148 5.2132 5.2132 5.2201 5.2201 7.7335 7.7335 7.7924 7.7924 9.4111 9.4111 10.5015 10.5015 10.5210 10.5210 11.2134 11.2134 12.4038 12.4038 k = 0.0000 0.0000 0.0337 ( 2937 PWs) bands (ev): -5.6768 -5.6768 -3.9722 -3.9722 -3.7232 -3.7232 4.5472 4.5472 4.9678 4.9678 4.9764 4.9764 5.0603 5.0603 5.2408 5.2408 5.2476 5.2476 7.7340 7.7340 7.7932 7.7932 9.3915 9.3915 10.5082 10.5082 10.5279 10.5279 11.2096 11.2096 12.3791 12.3791 k = 0.0000 0.0000 0.0450 ( 2937 PWs) bands (ev): -5.6690 -5.6690 -4.0175 -4.0175 -3.6866 -3.6866 4.4925 4.4925 4.9417 4.9417 4.9480 4.9480 5.1288 5.1288 5.2719 5.2719 5.2788 5.2788 7.7347 7.7347 7.7944 7.7944 9.3646 9.3646 10.5175 10.5175 10.5374 10.5374 11.2044 11.2044 12.3455 12.3455 k = 0.0000 0.0000 0.0562 ( 2937 PWs) bands (ev): -5.6591 -5.6591 -4.0638 -4.0638 -3.6514 -3.6514 4.4374 4.4374 4.9131 4.9131 4.9187 4.9187 5.2036 5.2036 5.3046 5.3046 5.3119 5.3119 7.7356 7.7356 7.7961 7.7961 9.3309 9.3309 10.5292 10.5292 10.5495 10.5495 11.1976 11.1976 12.3041 12.3041 k = 0.0000 0.0000 0.0675 ( 2943 PWs) bands (ev): -5.6470 -5.6470 -4.1110 -4.1110 -3.6178 -3.6178 4.3833 4.3833 4.8839 4.8839 4.8892 4.8892 5.2819 5.2819 5.3379 5.3379 5.3458 5.3458 7.7368 7.7368 7.7981 7.7981 9.2910 9.2910 10.5431 10.5431 10.5640 10.5640 11.1894 11.1894 12.2559 12.2559 k = 0.0000 0.0000 0.0787 ( 2943 PWs) bands (ev): -5.6328 -5.6328 -4.1591 -4.1591 -3.5856 -3.5856 4.3310 4.3310 4.8550 4.8550 4.8602 4.8602 5.3627 5.3627 5.3713 5.3713 5.3801 5.3801 7.7384 7.7384 7.8006 7.8006 9.2454 9.2454 10.5592 10.5592 10.5808 10.5808 11.1798 11.1798 12.2022 12.2022 k = 0.0000 0.0000 0.0900 ( 2943 PWs) bands (ev): -5.6164 -5.6164 -4.2079 -4.2079 -3.5550 -3.5550 4.2807 4.2807 4.8268 4.8268 4.8320 4.8320 5.4044 5.4044 5.4137 5.4137 5.4457 5.4457 7.7403 7.7403 7.8036 7.8036 9.1949 9.1949 10.5772 10.5772 10.5996 10.5996 11.1690 11.1690 12.1441 12.1441 k = 0.0000 0.0000 0.1012 ( 2937 PWs) bands (ev): -5.5979 -5.5979 -4.2573 -4.2573 -3.5260 -3.5260 4.2329 4.2329 4.7995 4.7995 4.8048 4.8048 5.4369 5.4369 5.4472 5.4472 5.5297 5.5297 7.7426 7.7426 7.8071 7.8071 9.1402 9.1402 10.5968 10.5968 10.6202 10.6202 11.1571 11.1571 12.0828 12.0828 k = 0.0000 0.0000 0.1124 ( 2937 PWs) bands (ev): -5.5774 -5.5774 -4.3073 -4.3073 -3.4987 -3.4987 4.1876 4.1876 4.7733 4.7733 4.7787 4.7787 5.4686 5.4686 5.4797 5.4797 5.6145 5.6145 7.7453 7.7453 7.8111 7.8111 9.0819 9.0819 10.6179 10.6179 10.6424 10.6424 11.1444 11.1444 12.0193 12.0193 k = 0.0000 0.0000 0.1237 ( 2937 PWs) bands (ev): -5.5548 -5.5548 -4.3577 -4.3577 -3.4730 -3.4730 4.1449 4.1449 4.7484 4.7484 4.7539 4.7539 5.4991 5.4991 5.5112 5.5112 5.6999 5.6999 7.7484 7.7484 7.8156 7.8156 9.0207 9.0207 10.6402 10.6402 10.6660 10.6660 11.1310 11.1310 11.9546 11.9546 k = 0.0000 0.0000 0.1349 ( 2925 PWs) bands (ev): -5.5303 -5.5303 -4.4085 -4.4085 -3.4490 -3.4490 4.1051 4.1051 4.7248 4.7248 4.7304 4.7304 5.5283 5.5283 5.5414 5.5414 5.7851 5.7851 7.7519 7.7519 7.8205 7.8205 8.9573 8.9573 10.6633 10.6633 10.6907 10.6907 11.1174 11.1174 11.8897 11.8897 k = 0.0000 0.0000 0.1462 ( 2925 PWs) bands (ev): -5.5038 -5.5038 -4.4595 -4.4595 -3.4267 -3.4267 4.0680 4.0680 4.7028 4.7028 4.7084 4.7084 5.5560 5.5560 5.5702 5.5702 5.8699 5.8699 7.7558 7.7558 7.8259 7.8259 8.8924 8.8924 10.6871 10.6871 10.7162 10.7162 11.1036 11.1036 11.8254 11.8254 k = 0.0000 0.0000 0.1574 ( 2925 PWs) bands (ev): -5.4754 -5.4754 -4.5107 -4.5107 -3.4061 -3.4061 4.0338 4.0338 4.6822 4.6822 4.6879 4.6879 5.5821 5.5821 5.5973 5.5973 5.9535 5.9535 7.7601 7.7601 7.8316 7.8316 8.8267 8.8267 10.7110 10.7110 10.7423 10.7423 11.0901 11.0901 11.7624 11.7625 k = 0.0000 0.0000 0.1687 ( 2913 PWs) bands (ev): -5.4452 -5.4452 -4.5619 -4.5619 -3.3873 -3.3873 4.0025 4.0025 4.6632 4.6632 4.6691 4.6691 5.6064 5.6064 5.6225 5.6225 6.0355 6.0355 7.7646 7.7646 7.8375 7.8375 8.7610 8.7610 10.7350 10.7350 10.7687 10.7687 11.0772 11.0772 11.7015 11.7016 k = 0.0000 0.0000 0.1799 ( 2913 PWs) bands (ev): -5.4132 -5.4132 -4.6131 -4.6131 -3.3702 -3.3702 3.9742 3.9742 4.6460 4.6460 4.6519 4.6519 5.6287 5.6287 5.6458 5.6458 6.1149 6.1149 7.7692 7.7692 7.8436 7.8436 8.6960 8.6960 10.7585 10.7585 10.7951 10.7951 11.0650 11.0650 11.6433 11.6433 k = 0.0000 0.0000 0.1912 ( 2913 PWs) bands (ev): -5.3795 -5.3795 -4.6641 -4.6641 -3.3549 -3.3549 3.9487 3.9487 4.6304 4.6304 4.6363 4.6363 5.6490 5.6490 5.6670 5.6670 6.1911 6.1911 7.7739 7.7739 7.8496 7.8496 8.6328 8.6328 10.7812 10.7812 10.8213 10.8213 11.0539 11.0539 11.5883 11.5883 k = 0.0000 0.0000 0.2024 ( 2913 PWs) bands (ev): -5.3441 -5.3441 -4.7148 -4.7148 -3.3414 -3.3414 3.9263 3.9263 4.6165 4.6165 4.6226 4.6226 5.6671 5.6671 5.6859 5.6859 6.2630 6.2630 7.7786 7.7786 7.8555 7.8555 8.5722 8.5722 10.8028 10.8028 10.8469 10.8469 11.0442 11.0442 11.5373 11.5373 k = 0.0000 0.0000 0.2136 ( 2932 PWs) bands (ev): -5.3071 -5.3071 -4.7651 -4.7651 -3.3296 -3.3296 3.9068 3.9068 4.6045 4.6045 4.6105 4.6105 5.6829 5.6829 5.7026 5.7026 6.3295 6.3295 7.7830 7.7830 7.8610 7.8610 8.5155 8.5155 10.8226 10.8226 10.8715 10.8715 11.0361 11.0361 11.4907 11.4907 k = 0.0000 0.0000 0.2249 ( 2932 PWs) bands (ev): -5.2687 -5.2687 -4.8150 -4.8150 -3.3197 -3.3197 3.8903 3.8903 4.5942 4.5942 4.6003 4.6003 5.6965 5.6965 5.7168 5.7168 6.3894 6.3894 7.7871 7.7871 7.8660 7.8660 8.4639 8.4639 10.8404 10.8404 10.8946 10.8946 11.0298 11.0298 11.4492 11.4492 k = 0.0000 0.0000 0.2361 ( 2932 PWs) bands (ev): -5.2288 -5.2288 -4.8642 -4.8642 -3.3115 -3.3115 3.8767 3.8767 4.5858 4.5858 4.5919 4.5919 5.7076 5.7076 5.7285 5.7285 6.4412 6.4412 7.7908 7.7908 7.8704 7.8704 8.4189 8.4189 10.8555 10.8555 10.9157 10.9157 11.0256 11.0256 11.4135 11.4135 k = 0.0000 0.0000 0.2474 ( 2920 PWs) bands (ev): -5.1877 -5.1877 -4.9126 -4.9126 -3.3052 -3.3052 3.8662 3.8662 4.5792 4.5792 4.5854 4.5854 5.7164 5.7164 5.7376 5.7376 6.4836 6.4836 7.7938 7.7938 7.8740 7.8740 8.3817 8.3817 10.8674 10.8674 10.9339 10.9339 11.0231 11.0231 11.3843 11.3844 k = 0.0000 0.0000 0.2586 ( 2908 PWs) bands (ev): -5.1455 -5.1455 -4.9600 -4.9600 -3.3007 -3.3007 3.8587 3.8587 4.5745 4.5745 4.5807 4.5807 5.7226 5.7226 5.7442 5.7442 6.5151 6.5151 7.7960 7.7960 7.8766 7.8766 8.3540 8.3540 10.8761 10.8761 10.9482 10.9482 11.0221 11.0222 11.3625 11.3626 k = 0.0000 0.0000 0.2699 ( 2896 PWs) bands (ev): -5.1030 -5.1030 -5.0056 -5.0056 -3.2979 -3.2979 3.8542 3.8542 4.5717 4.5717 4.5779 4.5779 5.7264 5.7264 5.7482 5.7482 6.5345 6.5345 7.7974 7.7974 7.8783 7.8783 8.3368 8.3368 10.8812 10.8812 10.9575 10.9575 11.0220 11.0220 11.3490 11.3490 k = 0.0000 0.0000 0.2811 ( 2896 PWs) bands (ev): -5.0720 -5.0720 -5.0377 -5.0377 -3.2970 -3.2970 3.8527 3.8527 4.5707 4.5707 4.5770 4.5770 5.7276 5.7276 5.7495 5.7495 6.5411 6.5411 7.7979 7.7979 7.8788 7.8788 8.3309 8.3309 10.8829 10.8829 10.9607 10.9607 11.0220 11.0220 11.3444 11.3444 k = 0.0000 0.0000 0.2811 ( 2896 PWs) bands (ev): -5.0720 -5.0720 -5.0377 -5.0377 -3.2970 -3.2970 3.8527 3.8527 4.5707 4.5707 4.5770 4.5770 5.7276 5.7276 5.7495 5.7495 6.5411 6.5411 7.7979 7.7979 7.8788 7.8788 8.3309 8.3309 10.8829 10.8829 10.9607 10.9607 11.0220 11.0220 11.3444 11.3444 k = 0.0098 0.0057 0.2811 ( 2904 PWs) bands (ev): -5.0712 -5.0712 -5.0368 -5.0368 -3.2974 -3.2974 3.8528 3.8528 4.5713 4.5713 4.5776 4.5776 5.7244 5.7244 5.7477 5.7477 6.5481 6.5481 7.7889 7.7889 7.8698 7.8698 8.3393 8.3393 10.8851 10.8851 10.9627 10.9627 11.0227 11.0227 11.3468 11.3468 k = 0.0196 0.0113 0.2811 ( 2900 PWs) bands (ev): -5.0690 -5.0690 -5.0340 -5.0340 -3.2985 -3.2985 3.8531 3.8531 4.5731 4.5731 4.5794 4.5794 5.7097 5.7097 5.7480 5.7480 6.5684 6.5684 7.7587 7.7587 7.8495 7.8495 8.3613 8.3613 10.8916 10.8916 10.9687 10.9687 11.0247 11.0247 11.3513 11.3513 k = 0.0294 0.0170 0.2811 ( 2900 PWs) bands (ev): -5.0654 -5.0654 -5.0293 -5.0293 -3.3004 -3.3004 3.8536 3.8536 4.5758 4.5758 4.5828 4.5828 5.6820 5.6820 5.7538 5.7538 6.6001 6.6001 7.7043 7.7043 7.8273 7.8273 8.3908 8.3908 10.9021 10.9021 10.9783 10.9783 11.0282 11.0282 11.3561 11.3561 k = 0.0392 0.0226 0.2811 ( 2908 PWs) bands (ev): -5.0603 -5.0603 -5.0228 -5.0228 -3.3030 -3.3030 3.8542 3.8542 4.5792 4.5792 4.5877 4.5877 5.6452 5.6452 5.7638 5.7638 6.6405 6.6405 7.6306 7.6306 7.8047 7.8047 8.4225 8.4225 10.9159 10.9159 10.9906 10.9906 11.0331 11.0331 11.3624 11.3624 k = 0.0490 0.0283 0.2811 ( 2900 PWs) bands (ev): -5.0537 -5.0537 -5.0145 -5.0145 -3.3063 -3.3063 3.8551 3.8551 4.5834 4.5834 4.5944 4.5944 5.6020 5.6020 5.7770 5.7770 6.6873 6.6873 7.5440 7.5440 7.7799 7.7799 8.4530 8.4530 10.9322 10.9322 11.0048 11.0048 11.0402 11.0402 11.3711 11.3711 k = 0.0588 0.0340 0.2811 ( 2908 PWs) bands (ev): -5.0458 -5.0458 -5.0043 -5.0043 -3.3103 -3.3103 3.8560 3.8560 4.5882 4.5882 4.6027 4.6027 5.5548 5.5548 5.7934 5.7934 6.7382 6.7382 7.4488 7.4488 7.7520 7.7520 8.4804 8.4804 10.9500 10.9500 11.0191 11.0191 11.0505 11.0505 11.3834 11.3834 k = 0.0686 0.0396 0.2811 ( 2910 PWs) bands (ev): -5.0364 -5.0364 -4.9924 -4.9924 -3.3151 -3.3151 3.8572 3.8572 4.5938 4.5938 4.6126 4.6126 5.5050 5.5050 5.8128 5.8128 6.7909 6.7909 7.3482 7.3482 7.7207 7.7207 8.5039 8.5039 10.9683 10.9683 11.0323 11.0323 11.0651 11.0651 11.4002 11.4002 k = 0.0784 0.0453 0.2811 ( 2904 PWs) bands (ev): -5.0258 -5.0258 -4.9787 -4.9787 -3.3205 -3.3205 3.8584 3.8584 4.6001 4.6001 4.6240 4.6240 5.4537 5.4537 5.8351 5.8351 6.8427 6.8427 7.2454 7.2454 7.6862 7.6862 8.5229 8.5229 10.9857 10.9857 11.0447 11.0447 11.0839 11.0839 11.4225 11.4225 k = 0.0882 0.0509 0.2811 ( 2908 PWs) bands (ev): -5.0138 -5.0138 -4.9633 -4.9633 -3.3266 -3.3266 3.8597 3.8597 4.6072 4.6072 4.6369 4.6369 5.4018 5.4018 5.8603 5.8603 6.8876 6.8876 7.1467 7.1467 7.6487 7.6487 8.5374 8.5374 11.0014 11.0014 11.0567 11.0567 11.1063 11.1063 11.4509 11.4509 k = 0.0980 0.0566 0.2811 ( 2908 PWs) bands (ev): -5.0006 -5.0006 -4.9461 -4.9461 -3.3334 -3.3334 3.8611 3.8611 4.6151 4.6151 4.6511 4.6511 5.3499 5.3499 5.8883 5.8883 6.9029 6.9029 7.0751 7.0751 7.6086 7.6086 8.5475 8.5475 11.0153 11.0153 11.0679 11.0679 11.1325 11.1325 11.4859 11.4859 k = 0.1078 0.0623 0.2811 ( 2908 PWs) bands (ev): -4.9861 -4.9861 -4.9274 -4.9274 -3.3408 -3.3408 3.8626 3.8626 4.6236 4.6236 4.6668 4.6668 5.2982 5.2982 5.9190 5.9190 6.8469 6.8469 7.0730 7.0730 7.5663 7.5663 8.5534 8.5534 11.0282 11.0282 11.0773 11.0773 11.1627 11.1627 11.5274 11.5274 k = 0.1176 0.0679 0.2811 ( 2908 PWs) bands (ev): -4.9706 -4.9706 -4.9069 -4.9069 -3.3489 -3.3489 3.8642 3.8642 4.6329 4.6329 4.6837 4.6837 5.2469 5.2469 5.9524 5.9524 6.7494 6.7494 7.1105 7.1105 7.5221 7.5221 8.5554 8.5554 11.0411 11.0411 11.0846 11.0846 11.1967 11.1967 11.5747 11.5747 k = 0.1275 0.0736 0.2811 ( 2900 PWs) bands (ev): -4.9539 -4.9539 -4.8849 -4.8849 -3.3575 -3.3575 3.8658 3.8658 4.6427 4.6427 4.7020 4.7020 5.1960 5.1960 5.9884 5.9884 6.6425 6.6425 7.1563 7.1563 7.4765 7.4765 8.5537 8.5537 11.0549 11.0549 11.0899 11.0899 11.2342 11.2342 11.6273 11.6273 k = 0.1373 0.0792 0.2811 ( 2908 PWs) bands (ev): -4.9363 -4.9363 -4.8614 -4.8614 -3.3667 -3.3667 3.8674 3.8674 4.6531 4.6531 4.7213 4.7213 5.1454 5.1454 6.0269 6.0269 6.5344 6.5344 7.2024 7.2024 7.4300 7.4300 8.5487 8.5487 11.0700 11.0700 11.0937 11.0937 11.2748 11.2748 11.6842 11.6842 k = 0.1471 0.0849 0.2811 ( 2920 PWs) bands (ev): -4.9177 -4.9177 -4.8364 -4.8364 -3.3765 -3.3765 3.8692 3.8692 4.6640 4.6640 4.7419 4.7419 5.0946 5.0946 6.0676 6.0676 6.4283 6.4283 7.2457 7.2457 7.3836 7.3836 8.5409 8.5409 11.0861 11.0861 11.0974 11.0974 11.3180 11.3180 11.7446 11.7446 k = 0.1569 0.0906 0.2811 ( 2920 PWs) bands (ev): -4.8983 -4.8983 -4.8099 -4.8099 -3.3868 -3.3868 3.8710 3.8710 4.6753 4.6753 4.7634 4.7634 5.0430 5.0430 6.1106 6.1106 6.3261 6.3261 7.2804 7.2804 7.3422 7.3422 8.5306 8.5306 11.0954 11.0954 11.1093 11.1093 11.3635 11.3635 11.8080 11.8080 k = 0.1667 0.0962 0.2811 ( 2922 PWs) bands (ev): -4.8780 -4.8780 -4.7821 -4.7821 -3.3976 -3.3976 3.8729 3.8729 4.6869 4.6869 4.7860 4.7860 4.9901 4.9901 6.1553 6.1553 6.2297 6.2297 7.2713 7.2713 7.3407 7.3407 8.5183 8.5183 11.0981 11.0981 11.1302 11.1302 11.4110 11.4110 11.8735 11.8735 k = 0.1765 0.1019 0.2811 ( 2922 PWs) bands (ev): -4.8571 -4.8571 -4.7531 -4.7531 -3.4088 -3.4088 3.8751 3.8751 4.6988 4.6988 4.8093 4.8093 4.9350 4.9350 6.1390 6.1390 6.2032 6.2032 7.2280 7.2280 7.3692 7.3692 8.5046 8.5046 11.1003 11.1003 11.1540 11.1540 11.4601 11.4601 11.9406 11.9406 k = 0.1863 0.1075 0.2811 ( 2918 PWs) bands (ev): -4.8355 -4.8355 -4.7227 -4.7227 -3.4205 -3.4205 3.8775 3.8775 4.7109 4.7109 4.8323 4.8323 4.8780 4.8780 6.0581 6.0581 6.2512 6.2512 7.1811 7.1811 7.3970 7.3970 8.4900 8.4900 11.1029 11.1029 11.1802 11.1802 11.5105 11.5105 12.0087 12.0087 k = 0.1961 0.1132 0.2811 ( 2916 PWs) bands (ev): -4.8134 -4.8134 -4.6913 -4.6913 -3.4325 -3.4325 3.8802 3.8802 4.7230 4.7230 4.8111 4.8111 4.8619 4.8619 5.9867 5.9867 6.3006 6.3006 7.1343 7.1343 7.4204 7.4204 8.4751 8.4751 11.1064 11.1064 11.2084 11.2084 11.5618 11.5618 12.0773 12.0773 k = 0.2059 0.1189 0.2811 ( 2908 PWs) bands (ev): -4.7908 -4.7908 -4.6587 -4.6587 -3.4449 -3.4449 3.8833 3.8833 4.7313 4.7313 4.7491 4.7491 4.8865 4.8865 5.9258 5.9258 6.3506 6.3506 7.0889 7.0889 7.4385 7.4385 8.4605 8.4605 11.1109 11.1109 11.2382 11.2382 11.6137 11.6137 12.1460 12.1460 k = 0.2157 0.1245 0.2811 ( 2908 PWs) bands (ev): -4.7678 -4.7678 -4.6253 -4.6253 -3.4576 -3.4576 3.8868 3.8868 4.6707 4.6707 4.7502 4.7502 4.9129 4.9129 5.8760 5.8760 6.4004 6.4004 7.0457 7.0457 7.4508 7.4508 8.4467 8.4467 11.1168 11.1168 11.2692 11.2692 11.6659 11.6659 12.2144 12.2144 k = 0.2255 0.1302 0.2811 ( 2904 PWs) bands (ev): -4.7446 -4.7446 -4.5909 -4.5909 -3.4706 -3.4706 3.8910 3.8910 4.5932 4.5932 4.7630 4.7630 4.9401 4.9401 5.8373 5.8373 6.4485 6.4485 7.0063 7.0063 7.4570 7.4570 8.4343 8.4343 11.1242 11.1242 11.3009 11.3009 11.7182 11.7182 12.2819 12.2819 k = 0.2353 0.1358 0.2811 ( 2908 PWs) bands (ev): -4.7211 -4.7211 -4.5557 -4.5557 -3.4839 -3.4839 3.8958 3.8958 4.5106 4.5106 4.7767 4.7767 4.9678 4.9678 5.8094 5.8094 6.4928 6.4928 6.9726 6.9726 7.4570 7.4570 8.4235 8.4235 11.1332 11.1332 11.3328 11.3328 11.7701 11.7701 12.3482 12.3482 k = 0.2451 0.1415 0.2811 ( 2908 PWs) bands (ev): -4.6976 -4.6976 -4.5199 -4.5199 -3.4973 -3.4973 3.9013 3.9013 4.4238 4.4238 4.7910 4.7910 4.9960 4.9960 5.7912 5.7912 6.5301 6.5301 6.9481 6.9481 7.4509 7.4509 8.4148 8.4148 11.1441 11.1441 11.3641 11.3641 11.8215 11.8215 12.4128 12.4128 k = 0.2549 0.1472 0.2811 ( 2908 PWs) bands (ev): -4.6740 -4.6740 -4.4835 -4.4835 -3.5109 -3.5109 3.9076 3.9076 4.3337 4.3337 4.8060 4.8060 5.0246 5.0246 5.7819 5.7819 6.5558 6.5558 6.9372 6.9372 7.4389 7.4389 8.4082 8.4082 11.1568 11.1568 11.3942 11.3942 11.8718 11.8718 12.4754 12.4754 k = 0.2647 0.1528 0.2811 ( 2908 PWs) bands (ev): -4.6504 -4.6504 -4.4467 -4.4467 -3.5246 -3.5246 3.9148 3.9148 4.2414 4.2414 4.8220 4.8220 5.0535 5.0535 5.7803 5.7803 6.5659 6.5659 6.9439 6.9439 7.4214 7.4214 8.4037 8.4037 11.1716 11.1716 11.4227 11.4227 11.9208 11.9208 12.5356 12.5356 k = 0.2745 0.1585 0.2811 ( 2898 PWs) bands (ev): -4.6270 -4.6270 -4.4096 -4.4096 -3.5384 -3.5384 3.9227 3.9227 4.1479 4.1479 4.8389 4.8389 5.0826 5.0826 5.7852 5.7852 6.5596 6.5596 6.9687 6.9687 7.3989 7.3989 8.4010 8.4010 11.1884 11.1884 11.4488 11.4488 11.9678 11.9678 12.5926 12.5926 k = 0.2843 0.1641 0.2811 ( 2898 PWs) bands (ev): -4.6038 -4.6038 -4.3723 -4.3723 -3.5522 -3.5522 3.9308 3.9308 4.0546 4.0546 4.8570 4.8570 5.1120 5.1120 5.7954 5.7954 6.5403 6.5403 7.0081 7.0081 7.3722 7.3722 8.4001 8.4001 11.2072 11.2072 11.4721 11.4721 12.0124 12.0124 12.6457 12.6457 k = 0.2941 0.1698 0.2811 ( 2898 PWs) bands (ev): -4.5808 -4.5808 -4.3350 -4.3350 -3.5660 -3.5660 3.9309 3.9309 3.9705 3.9705 4.8762 4.8762 5.1415 5.1415 5.8099 5.8099 6.5124 6.5124 7.0576 7.0576 7.3418 7.3418 8.4005 8.4005 11.2282 11.2282 11.4923 11.4923 12.0535 12.0535 12.6918 12.6918 k = 0.3039 0.1755 0.2811 ( 2902 PWs) bands (ev): -4.5582 -4.5582 -4.2978 -4.2978 -3.5798 -3.5798 3.8599 3.8599 3.9594 3.9594 4.8967 4.8967 5.1710 5.1710 5.8276 5.8276 6.4794 6.4794 7.1134 7.1134 7.3086 7.3086 8.4019 8.4019 11.2513 11.2513 11.5094 11.5094 12.0902 12.0902 12.7160 12.7161 k = 0.3137 0.1811 0.2811 ( 2902 PWs) bands (ev): -4.5361 -4.5361 -4.2608 -4.2608 -3.5934 -3.5934 3.7695 3.7695 3.9701 3.9701 4.9185 4.9185 5.2006 5.2006 5.8476 5.8476 6.4435 6.4435 7.1730 7.1730 7.2735 7.2735 8.4039 8.4039 11.2763 11.2763 11.5232 11.5232 12.1213 12.1213 12.7099 12.7099 k = 0.3235 0.1868 0.2811 ( 2902 PWs) bands (ev): -4.5144 -4.5144 -4.2243 -4.2243 -3.6069 -3.6069 3.6799 3.6799 3.9830 3.9830 4.9417 4.9417 5.2302 5.2302 5.8689 5.8689 6.4061 6.4061 7.2293 7.2293 7.2429 7.2429 8.4063 8.4063 11.3033 11.3033 11.5340 11.5340 12.1454 12.1454 12.6975 12.6975 k = 0.3333 0.1925 0.2811 ( 2898 PWs) bands (ev): -4.4934 -4.4934 -4.1883 -4.1883 -3.6202 -3.6202 3.5924 3.5924 3.9970 3.9970 4.9662 4.9662 5.2597 5.2597 5.8906 5.8906 6.3679 6.3679 7.1990 7.1990 7.2996 7.2996 8.4087 8.4087 11.3321 11.3321 11.5421 11.5421 12.1615 12.1615 12.6871 12.6871 k = 0.3431 0.1981 0.2811 ( 2906 PWs) bands (ev): -4.4729 -4.4729 -4.1531 -4.1531 -3.6333 -3.6333 3.5076 3.5076 4.0120 4.0120 4.9920 4.9920 5.2891 5.2891 5.9119 5.9119 6.3297 6.3297 7.1625 7.1625 7.3632 7.3632 8.4110 8.4110 11.3624 11.3624 11.5482 11.5482 12.1690 12.1690 12.6812 12.6812 k = 0.3529 0.2038 0.2811 ( 2908 PWs) bands (ev): -4.4532 -4.4532 -4.1188 -4.1188 -3.6460 -3.6460 3.4260 3.4260 4.0277 4.0277 5.0191 5.0191 5.3185 5.3185 5.9318 5.9318 6.2916 6.2916 7.1267 7.1267 7.4268 7.4268 8.4130 8.4130 11.3941 11.3941 11.5527 11.5527 12.1683 12.1683 12.6799 12.6799 k = 0.3627 0.2094 0.2811 ( 2912 PWs) bands (ev): -4.4343 -4.4343 -4.0856 -4.0856 -3.6584 -3.6584 3.3479 3.3479 4.0439 4.0439 5.0474 5.0474 5.3476 5.3476 5.9494 5.9494 6.2539 6.2539 7.0927 7.0927 7.4896 7.4896 8.4144 8.4144 11.4267 11.4267 11.5565 11.5565 12.1607 12.1607 12.6822 12.6822 k = 0.3725 0.2151 0.2811 ( 2902 PWs) bands (ev): -4.4162 -4.4162 -4.0537 -4.0537 -3.6704 -3.6704 3.2738 3.2738 4.0604 4.0604 5.0769 5.0769 5.3766 5.3766 5.9641 5.9641 6.2168 6.2168 7.0610 7.0610 7.5511 7.5511 8.4153 8.4153 11.4597 11.4597 11.5605 11.5605 12.1480 12.1480 12.6858 12.6858 k = 0.3824 0.2208 0.2811 ( 2906 PWs) bands (ev): -4.3990 -4.3990 -4.0232 -4.0232 -3.6819 -3.6819 3.2039 3.2039 4.0770 4.0770 5.1073 5.1073 5.4055 5.4055 5.9752 5.9752 6.1804 6.1804 7.0323 7.0323 7.6108 7.6108 8.4156 8.4156 11.4917 11.4917 11.5662 11.5662 12.1322 12.1322 12.6880 12.6880 k = 0.3922 0.2264 0.2811 ( 2906 PWs) bands (ev): -4.3828 -4.3828 -3.9944 -3.9944 -3.6929 -3.6929 3.1384 3.1384 4.0935 4.0935 5.1387 5.1387 5.4341 5.4341 5.9819 5.9819 6.1448 6.1448 7.0069 7.0069 7.6681 7.6681 8.4154 8.4154 11.5204 11.5204 11.5760 11.5760 12.1153 12.1153 12.6859 12.6859 k = 0.4020 0.2321 0.2811 ( 2908 PWs) bands (ev): -4.3676 -4.3676 -3.9673 -3.9673 -3.7033 -3.7033 3.0778 3.0778 4.1097 4.1097 5.1707 5.1707 5.4625 5.4625 5.9839 5.9839 6.1103 6.1103 6.9853 6.9853 7.7226 7.7226 8.4147 8.4147 11.5415 11.5415 11.5942 11.5942 12.0989 12.0989 12.6766 12.6766 k = 0.4118 0.2377 0.2811 ( 2904 PWs) bands (ev): -4.3536 -4.3536 -3.9422 -3.9422 -3.7130 -3.7130 3.0221 3.0221 4.1253 4.1253 5.2031 5.2031 5.4906 5.4906 5.9809 5.9809 6.0770 6.0770 6.9675 6.9675 7.7739 7.7739 8.4136 8.4136 11.5547 11.5547 11.6205 11.6205 12.0846 12.0846 12.6578 12.6578 k = 0.4216 0.2434 0.2811 ( 2898 PWs) bands (ev): -4.3408 -4.3408 -3.9192 -3.9192 -3.7220 -3.7220 2.9716 2.9716 4.1400 4.1400 5.2355 5.2355 5.5185 5.5185 5.9728 5.9728 6.0452 6.0452 6.9534 6.9534 7.8213 7.8213 8.4122 8.4122 11.5643 11.5643 11.6501 11.6501 12.0736 12.0736 12.6283 12.6283 k = 0.4314 0.2491 0.2811 ( 2902 PWs) bands (ev): -4.3292 -4.3292 -3.8985 -3.8985 -3.7302 -3.7302 2.9266 2.9266 4.1537 4.1537 5.2676 5.2676 5.5460 5.5460 5.9598 5.9598 6.0156 6.0156 6.9427 6.9427 7.8645 7.8645 8.4106 8.4106 11.5727 11.5727 11.6798 11.6798 12.0673 12.0673 12.5884 12.5884 k = 0.4412 0.2547 0.2811 ( 2900 PWs) bands (ev): -4.3190 -4.3190 -3.8803 -3.8803 -3.7376 -3.7376 2.8872 2.8872 4.1661 4.1661 5.2988 5.2988 5.5731 5.5731 5.9419 5.9419 5.9887 5.9887 6.9349 6.9349 7.9030 7.9030 8.4089 8.4089 11.5805 11.5805 11.7077 11.7077 12.0666 12.0666 12.5400 12.5400 k = 0.4510 0.2604 0.2811 ( 2900 PWs) bands (ev): -4.3102 -4.3102 -3.8645 -3.8645 -3.7440 -3.7440 2.8535 2.8535 4.1771 4.1771 5.3283 5.3283 5.5995 5.5995 5.9201 5.9201 5.9651 5.9651 6.9297 6.9297 7.9364 7.9364 8.4073 8.4073 11.5877 11.5877 11.7330 11.7330 12.0725 12.0725 12.4857 12.4857 k = 0.4608 0.2660 0.2811 ( 2902 PWs) bands (ev): -4.3029 -4.3029 -3.8514 -3.8514 -3.7494 -3.7494 2.8258 2.8258 4.1863 4.1863 5.3551 5.3551 5.6249 5.6249 5.8962 5.8962 5.9445 5.9445 6.9263 6.9263 7.9643 7.9643 8.4059 8.4059 11.5940 11.5940 11.7548 11.7548 12.0857 12.0857 12.4284 12.4284 k = 0.4706 0.2717 0.2811 ( 2906 PWs) bands (ev): -4.2972 -4.2972 -3.8411 -3.8411 -3.7537 -3.7537 2.8041 2.8041 4.1936 4.1936 5.3782 5.3782 5.6486 5.6486 5.8725 5.8725 5.9270 5.9270 6.9242 6.9242 7.9864 7.9864 8.4047 8.4047 11.5990 11.5990 11.7726 11.7726 12.1066 12.1066 12.3705 12.3705 k = 0.4804 0.2774 0.2811 ( 2908 PWs) bands (ev): -4.2930 -4.2930 -3.8337 -3.8337 -3.7568 -3.7568 2.7886 2.7886 4.1989 4.1989 5.3962 5.3962 5.6694 5.6694 5.8512 5.8512 5.9133 5.9133 6.9231 6.9231 8.0023 8.0023 8.4038 8.4038 11.6026 11.6026 11.7857 11.7857 12.1350 12.1350 12.3142 12.3142 k = 0.4902 0.2830 0.2811 ( 2904 PWs) bands (ev): -4.2905 -4.2905 -3.8291 -3.8291 -3.7587 -3.7587 2.7792 2.7792 4.2022 4.2022 5.4077 5.4077 5.6846 5.6846 5.8356 5.8356 5.9044 5.9044 6.9226 6.9226 8.0120 8.0120 8.4032 8.4032 11.6048 11.6048 11.7938 11.7938 12.1707 12.1707 12.2613 12.2613 k = 0.5000 0.2887 0.2811 ( 2904 PWs) bands (ev): -4.2897 -4.2897 -3.8276 -3.8276 -3.7594 -3.7594 2.7761 2.7761 4.2033 4.2033 5.4117 5.4117 5.6904 5.6904 5.8296 5.8296 5.9013 5.9013 6.9224 6.9224 8.0152 8.0152 8.4030 8.4030 11.6055 11.6055 11.7965 11.7965 12.2125 12.2125 12.2137 12.2137 k = 0.5000 0.2887 0.2811 ( 2904 PWs) bands (ev): -4.2897 -4.2897 -3.8276 -3.8276 -3.7594 -3.7594 2.7761 2.7761 4.2033 4.2033 5.4117 5.4117 5.6904 5.6904 5.8296 5.8296 5.9013 5.9013 6.9224 6.9224 8.0152 8.0152 8.4030 8.4030 11.6055 11.6055 11.7965 11.7965 12.2125 12.2125 12.2137 12.2137 k = 0.4944 0.2983 0.2811 ( 2904 PWs) bands (ev): -4.2891 -4.2891 -3.8276 -3.8276 -3.7595 -3.7595 2.7772 2.7772 4.2042 4.2042 5.4023 5.4023 5.6758 5.6758 5.8416 5.8416 5.9116 5.9116 6.9228 6.9228 8.0162 8.0162 8.4012 8.4012 11.6045 11.6045 11.7953 11.7953 12.2015 12.2015 12.2099 12.2099 k = 0.4889 0.3079 0.2811 ( 2906 PWs) bands (ev): -4.2871 -4.2871 -3.8277 -3.8277 -3.7597 -3.7597 2.7805 2.7805 4.2070 4.2070 5.3758 5.3758 5.6416 5.6416 5.8697 5.8697 5.9395 5.9395 6.9241 6.9241 8.0193 8.0193 8.3957 8.3957 11.6016 11.6016 11.7916 11.7916 12.1737 12.1737 12.1957 12.1957 k = 0.4833 0.3175 0.2811 ( 2918 PWs) bands (ev): -4.2839 -4.2839 -3.8278 -3.8278 -3.7602 -3.7602 2.7861 2.7861 4.2116 4.2116 5.3359 5.3359 5.5993 5.5993 5.9054 5.9054 5.9781 5.9781 6.9262 6.9262 8.0243 8.0243 8.3865 8.3865 11.5963 11.5963 11.7848 11.7848 12.1329 12.1329 12.1732 12.1732 k = 0.4778 0.3272 0.2811 ( 2910 PWs) bands (ev): -4.2795 -4.2795 -3.8280 -3.8280 -3.7608 -3.7608 2.7938 2.7938 4.2180 4.2180 5.2862 5.2862 5.5539 5.5539 5.9456 5.9456 6.0222 6.0222 6.9290 6.9290 8.0312 8.0312 8.3739 8.3739 11.5884 11.5884 11.7740 11.7740 12.0841 12.0841 12.1449 12.1449 k = 0.4722 0.3368 0.2811 ( 2914 PWs) bands (ev): -4.2738 -4.2738 -3.8282 -3.8282 -3.7617 -3.7617 2.8037 2.8037 4.2262 4.2262 5.2294 5.2294 5.5075 5.5075 5.9887 5.9887 6.0687 6.0687 6.9325 6.9325 8.0396 8.0396 8.3577 8.3577 11.5769 11.5769 11.7577 11.7577 12.0328 12.0328 12.1129 12.1129 k = 0.4667 0.3464 0.2811 ( 2908 PWs) bands (ev): -4.2669 -4.2669 -3.8284 -3.8284 -3.7627 -3.7627 2.8158 2.8158 4.2361 4.2361 5.1675 5.1675 5.4610 5.4610 6.0339 6.0339 6.1160 6.1160 6.9365 6.9365 8.0495 8.0495 8.3383 8.3383 11.5612 11.5612 11.7339 11.7339 11.9837 11.9837 12.0795 12.0795 k = 0.4611 0.3560 0.2811 ( 2908 PWs) bands (ev): -4.2589 -4.2589 -3.8286 -3.8286 -3.7640 -3.7640 2.8299 2.8299 4.2479 4.2479 5.1017 5.1017 5.4150 5.4150 6.0804 6.0804 6.1633 6.1633 6.9409 6.9409 8.0604 8.0604 8.3156 8.3156 11.5403 11.5403 11.7008 11.7008 11.9410 11.9410 12.0466 12.0466 k = 0.4556 0.3657 0.2811 ( 2906 PWs) bands (ev): -4.2497 -4.2497 -3.8289 -3.8289 -3.7656 -3.7656 2.8461 2.8461 4.2613 4.2613 5.0328 5.0328 5.3698 5.3698 6.1279 6.1279 6.2100 6.2100 6.9456 6.9456 8.0722 8.0722 8.2900 8.2900 11.5133 11.5133 11.6583 11.6583 11.9064 11.9064 12.0158 12.0158 k = 0.4500 0.3753 0.2811 ( 2906 PWs) bands (ev): -4.2395 -4.2395 -3.8292 -3.8292 -3.7674 -3.7674 2.8644 2.8644 4.2763 4.2763 4.9616 4.9616 5.3259 5.3259 6.1764 6.1764 6.2555 6.2555 6.9505 6.9505 8.0844 8.0844 8.2617 8.2617 11.4798 11.4798 11.6085 11.6085 11.8794 11.8794 11.9880 11.9880 k = 0.4444 0.3849 0.2811 ( 2908 PWs) bands (ev): -4.2283 -4.2283 -3.8295 -3.8295 -3.7695 -3.7695 2.8846 2.8846 4.2929 4.2929 4.8885 4.8885 5.2832 5.2832 6.2257 6.2257 6.2996 6.2996 6.9554 6.9554 8.0966 8.0966 8.2309 8.2309 11.4397 11.4397 11.5546 11.5546 11.8579 11.8579 11.9634 11.9634 k = 0.4389 0.3945 0.2811 ( 2908 PWs) bands (ev): -4.2161 -4.2161 -3.8298 -3.8298 -3.7719 -3.7719 2.9067 2.9067 4.3110 4.3110 4.8141 4.8141 5.2421 5.2421 6.2759 6.2759 6.3421 6.3421 6.9602 6.9602 8.1080 8.1080 8.1985 8.1985 11.3939 11.3939 11.4991 11.4991 11.8400 11.8400 11.9417 11.9417 k = 0.4333 0.4041 0.2811 ( 2908 PWs) bands (ev): -4.2030 -4.2030 -3.8301 -3.8301 -3.7746 -3.7746 2.9306 2.9306 4.3304 4.3304 4.7387 4.7387 5.2027 5.2027 6.3269 6.3269 6.3826 6.3826 6.9648 6.9648 8.1157 8.1157 8.1672 8.1672 11.3434 11.3434 11.4437 11.4437 11.8244 11.8244 11.9225 11.9225 k = 0.4278 0.4138 0.2811 ( 2912 PWs) bands (ev): -4.1891 -4.1891 -3.8303 -3.8303 -3.7777 -3.7777 2.9563 2.9563 4.3511 4.3511 4.6627 4.6627 5.1650 5.1650 6.3788 6.3788 6.4210 6.4210 6.9690 6.9690 8.1057 8.1057 8.1510 8.1510 11.2900 11.2900 11.3895 11.3895 11.8103 11.8103 11.9049 11.9049 k = 0.4222 0.4234 0.2811 ( 2912 PWs) bands (ev): -4.1745 -4.1745 -3.8306 -3.8306 -3.7812 -3.7812 2.9836 2.9836 4.3729 4.3729 4.5866 4.5866 5.1291 5.1291 6.4313 6.4313 6.4576 6.4576 6.9727 6.9727 8.0726 8.0726 8.1553 8.1553 11.2347 11.2347 11.3373 11.3373 11.7969 11.7969 11.8884 11.8884 k = 0.4167 0.4330 0.2811 ( 2916 PWs) bands (ev): -4.1593 -4.1593 -3.8308 -3.8308 -3.7851 -3.7851 3.0125 3.0125 4.3954 4.3954 4.5109 4.5109 5.0953 5.0953 6.4820 6.4820 6.4945 6.4945 6.9757 6.9757 8.0323 8.0323 8.1641 8.1641 11.1784 11.1784 11.2880 11.2880 11.7838 11.7838 11.8725 11.8725 k = 0.4111 0.4426 0.2811 ( 2908 PWs) bands (ev): -4.1435 -4.1435 -3.8311 -3.8311 -3.7893 -3.7893 3.0429 3.0429 4.4143 4.4143 4.4398 4.4398 5.0635 5.0635 6.5192 6.5192 6.5436 6.5436 6.9780 6.9780 7.9893 7.9893 8.1731 8.1731 11.1219 11.1219 11.2425 11.2425 11.7709 11.7709 11.8569 11.8569 k = 0.4056 0.4523 0.2811 ( 2912 PWs) bands (ev): -4.1273 -4.1273 -3.8313 -3.8313 -3.7940 -3.7940 3.0748 3.0748 4.3576 4.3576 4.4458 4.4458 5.0338 5.0338 6.5489 6.5489 6.5987 6.5987 6.9793 6.9793 7.9445 7.9445 8.1813 8.1813 11.0655 11.0655 11.2013 11.2013 11.7578 11.7578 11.8414 11.8414 k = 0.4000 0.4619 0.2811 ( 2916 PWs) bands (ev): -4.1107 -4.1107 -3.8316 -3.8316 -3.7990 -3.7990 3.1079 3.1079 4.2841 4.2841 4.4698 4.4698 5.0062 5.0062 6.5757 6.5757 6.6553 6.6553 6.9796 6.9796 7.8983 7.8983 8.1886 8.1886 11.0099 11.0099 11.1651 11.1651 11.7444 11.7444 11.8260 11.8260 k = 0.3944 0.4715 0.2811 ( 2912 PWs) bands (ev): -4.0939 -4.0939 -3.8319 -3.8319 -3.8044 -3.8044 3.1422 3.1422 4.2115 4.2115 4.4943 4.4943 4.9808 4.9808 6.6003 6.6003 6.7127 6.7127 6.9786 6.9786 7.8511 7.8511 8.1946 8.1946 10.9557 10.9557 11.1338 11.1338 11.7310 11.7310 11.8106 11.8106 k = 0.3889 0.4811 0.2811 ( 2912 PWs) bands (ev): -4.0770 -4.0770 -3.8326 -3.8326 -3.8099 -3.8099 3.1776 3.1776 4.1403 4.1403 4.5188 4.5188 4.9577 4.9577 6.6230 6.6230 6.7708 6.7708 6.9763 6.9763 7.8030 7.8030 8.1995 8.1995 10.9035 10.9035 11.1075 11.1075 11.7174 11.7174 11.7954 11.7954 k = 0.3833 0.4907 0.2811 ( 2916 PWs) bands (ev): -4.0600 -4.0600 -3.8338 -3.8338 -3.8152 -3.8152 3.2139 3.2139 4.0708 4.0708 4.5426 4.5426 4.9369 4.9369 6.6441 6.6441 6.8292 6.8292 6.9723 6.9723 7.7543 7.7543 8.2030 8.2030 10.8540 10.8540 11.0860 11.0860 11.7040 11.7040 11.7804 11.7804 k = 0.3778 0.5004 0.2811 ( 2914 PWs) bands (ev): -4.0432 -4.0432 -3.8365 -3.8365 -3.8196 -3.8196 3.2512 3.2512 4.0034 4.0034 4.5656 4.5656 4.9183 4.9183 6.6641 6.6641 6.8877 6.8877 6.9668 6.9668 7.7052 7.7052 8.2054 8.2054 10.8077 10.8077 11.0690 11.0690 11.6910 11.6910 11.7657 11.7657 k = 0.3722 0.5100 0.2811 ( 2918 PWs) bands (ev): -4.0266 -4.0266 -3.8412 -3.8412 -3.8224 -3.8224 3.2892 3.2892 3.9384 3.9384 4.5873 4.5873 4.9020 4.9020 6.6832 6.6832 6.9444 6.9444 6.9609 6.9609 7.6559 7.6559 8.2068 8.2068 10.7654 10.7654 11.0560 11.0560 11.6788 11.6788 11.7516 11.7516 k = 0.3667 0.5196 0.2811 ( 2928 PWs) bands (ev): -4.0104 -4.0104 -3.8478 -3.8478 -3.8237 -3.8237 3.3278 3.3278 3.8759 3.8759 4.6072 4.6072 4.8881 4.8881 6.7021 6.7021 6.9483 6.9483 7.0052 7.0052 7.6065 7.6065 8.2071 8.2071 10.7274 10.7274 11.0465 11.0465 11.6677 11.6677 11.7380 11.7380 k = 0.3611 0.5292 0.2811 ( 2928 PWs) bands (ev): -3.9947 -3.9947 -3.8557 -3.8557 -3.8241 -3.8241 3.3670 3.3670 3.8162 3.8162 4.6250 4.6250 4.8763 4.8763 6.7212 6.7212 6.9365 6.9365 7.0621 7.0621 7.5574 7.5574 8.2067 8.2067 10.6944 10.6944 11.0400 11.0400 11.6582 11.6582 11.7253 11.7253 k = 0.3556 0.5389 0.2811 ( 2924 PWs) bands (ev): -3.9798 -3.9798 -3.8643 -3.8643 -3.8241 -3.8241 3.4066 3.4066 3.7595 3.7595 4.6402 4.6402 4.8669 4.8669 6.7411 6.7411 6.9220 6.9220 7.1180 7.1180 7.5086 7.5086 8.2058 8.2058 10.6668 10.6668 11.0358 11.0358 11.6506 11.6506 11.7135 11.7135 k = 0.3500 0.5485 0.2811 ( 2920 PWs) bands (ev): -3.9659 -3.9659 -3.8733 -3.8733 -3.8239 -3.8239 3.4466 3.4466 3.7061 3.7061 4.6525 4.6525 4.8597 4.8597 6.7620 6.7620 6.9048 6.9048 7.1722 7.1722 7.4603 7.4603 8.2046 8.2046 10.6449 10.6449 11.0333 11.0333 11.6453 11.6453 11.7031 11.7031 k = 0.3444 0.5581 0.2811 ( 2920 PWs) bands (ev): -3.9538 -3.9538 -3.8819 -3.8819 -3.8237 -3.8237 3.4868 3.4868 3.6562 3.6562 4.6616 4.6616 4.8546 4.8546 6.7846 6.7846 6.8847 6.8847 7.2243 7.2243 7.4128 7.4128 8.2034 8.2034 10.6291 10.6291 11.0320 11.0320 11.6422 11.6422 11.6945 11.6945 k = 0.3389 0.5677 0.2811 ( 2916 PWs) bands (ev): -3.9447 -3.9447 -3.8889 -3.8889 -3.8235 -3.8235 3.5271 3.5271 3.6100 3.6100 4.6672 4.6672 4.8516 4.8516 6.8091 6.8091 6.8617 6.8617 7.2736 7.2736 7.3664 7.3664 8.2025 8.2025 10.6195 10.6195 11.0314 11.0314 11.6410 11.6410 11.6883 11.6883 k = 0.3333 0.5774 0.2811 ( 2916 PWs) bands (ev): -3.9410 -3.9410 -3.8918 -3.8918 -3.8234 -3.8234 3.5662 3.5662 3.5689 3.5689 4.6691 4.6691 4.8506 4.8506 6.8351 6.8351 6.8362 6.8362 7.3145 7.3145 7.3265 7.3265 8.2022 8.2022 10.6163 10.6163 11.0313 11.0313 11.6409 11.6409 11.6860 11.6860 k = 0.3333 0.5774 0.2811 ( 2916 PWs) bands (ev): -3.9410 -3.9410 -3.8918 -3.8918 -3.8234 -3.8234 3.5662 3.5662 3.5689 3.5689 4.6691 4.6691 4.8506 4.8506 6.8351 6.8351 6.8362 6.8362 7.3145 7.3145 7.3265 7.3265 8.2022 8.2022 10.6163 10.6163 11.0313 11.0313 11.6409 11.6409 11.6860 11.6860 k = 0.3277 0.5676 0.2811 ( 2916 PWs) bands (ev): -3.9448 -3.9448 -3.8888 -3.8888 -3.8235 -3.8235 3.5285 3.5285 3.6086 3.6086 4.6671 4.6671 4.8516 4.8516 6.8059 6.8059 6.8648 6.8648 7.2753 7.2753 7.3647 7.3647 8.2026 8.2026 10.6196 10.6196 11.0314 11.0314 11.6407 11.6407 11.6888 11.6888 k = 0.3220 0.5578 0.2811 ( 2920 PWs) bands (ev): -3.9541 -3.9541 -3.8818 -3.8818 -3.8238 -3.8238 3.4939 3.4939 3.6496 3.6496 4.6611 4.6611 4.8545 4.8545 6.7730 6.7730 6.8958 6.8958 7.2326 7.2326 7.4043 7.4043 8.2039 8.2039 10.6295 10.6295 11.0320 11.0320 11.6400 11.6400 11.6972 11.6972 k = 0.3164 0.5480 0.2811 ( 2924 PWs) bands (ev): -3.9666 -3.9666 -3.8735 -3.8735 -3.8243 -3.8243 3.4639 3.4639 3.6904 3.6904 4.6512 4.6512 4.8593 4.8593 6.7368 6.7368 6.9279 6.9279 7.1926 7.1926 7.4399 7.4399 8.2062 8.2062 10.6457 10.6457 11.0331 11.0331 11.6396 11.6396 11.7102 11.7102 k = 0.3107 0.5382 0.2811 ( 2928 PWs) bands (ev): -3.9808 -3.9808 -3.8656 -3.8656 -3.8246 -3.8246 3.4384 3.4384 3.7309 3.7309 4.6374 4.6374 4.8658 4.8658 6.6975 6.6975 6.9592 6.9592 7.1572 7.1572 7.4714 7.4714 8.2092 8.2092 10.6679 10.6679 11.0353 11.0353 11.6405 11.6405 11.7268 11.7268 k = 0.3051 0.5284 0.2811 ( 2924 PWs) bands (ev): -3.9963 -3.9963 -3.8594 -3.8594 -3.8239 -3.8239 3.4178 3.4178 3.7711 3.7711 4.6201 4.6201 4.8739 4.8739 6.6551 6.6551 6.9846 6.9846 7.1313 7.1313 7.4986 7.4986 8.2127 8.2127 10.6955 10.6955 11.0392 11.0392 11.6436 11.6436 11.7456 11.7456 k = 0.2994 0.5186 0.2811 ( 2920 PWs) bands (ev): -4.0128 -4.0128 -3.8564 -3.8564 -3.8212 -3.8212 3.4021 3.4021 3.8110 3.8110 4.5994 4.5994 4.8835 4.8835 6.6099 6.6099 6.9934 6.9934 7.1251 7.1251 7.5217 7.5217 8.2164 8.2164 10.7280 10.7280 11.0452 11.0452 11.6495 11.6495 11.7657 11.7657 k = 0.2938 0.5089 0.2811 ( 2918 PWs) bands (ev): -4.0301 -4.0301 -3.8575 -3.8575 -3.8159 -3.8159 3.3915 3.3915 3.8505 3.8505 4.5758 4.5758 4.8943 4.8943 6.5620 6.5620 6.9804 6.9804 7.1438 7.1438 7.5409 7.5409 8.2198 8.2198 10.7644 10.7644 11.0540 11.0540 11.6591 11.6591 11.7862 11.7862 k = 0.2881 0.4991 0.2811 ( 2918 PWs) bands (ev): -4.0482 -4.0482 -3.8620 -3.8620 -3.8085 -3.8085 3.3859 3.3859 3.8896 3.8896 4.5497 4.5497 4.9062 4.9062 6.5117 6.5117 6.9553 6.9553 7.1769 7.1769 7.5566 7.5566 8.2224 8.2224 10.8038 10.8038 11.0664 11.0664 11.6729 11.6729 11.8062 11.8062 k = 0.2825 0.4893 0.2811 ( 2918 PWs) bands (ev): -4.0670 -4.0670 -3.8691 -3.8691 -3.8000 -3.8000 3.3855 3.3855 3.9282 3.9282 4.5215 4.5215 4.9190 4.9190 6.4592 6.4592 6.9265 6.9265 7.2159 7.2159 7.5690 7.5690 8.2237 8.2237 10.8449 10.8449 11.0827 11.0827 11.6916 11.6916 11.8250 11.8250 k = 0.2768 0.4795 0.2811 ( 2918 PWs) bands (ev): -4.0865 -4.0865 -3.8784 -3.8784 -3.7909 -3.7909 3.3903 3.3903 3.9662 3.9662 4.4915 4.4915 4.9323 4.9323 6.4048 6.4048 6.8971 6.8971 7.2569 7.2569 7.5783 7.5783 8.2235 8.2235 10.8868 10.8868 11.1036 11.1036 11.7155 11.7155 11.8419 11.8419 k = 0.2712 0.4697 0.2811 ( 2914 PWs) bands (ev): -4.1067 -4.1067 -3.8898 -3.8898 -3.7813 -3.7813 3.4004 3.4004 4.0036 4.0036 4.4603 4.4603 4.9461 4.9461 6.3489 6.3489 6.8686 6.8686 7.2982 7.2982 7.5847 7.5847 8.2215 8.2215 10.9281 10.9281 11.1293 11.1293 11.7446 11.7446 11.8567 11.8567 k = 0.2655 0.4599 0.2811 ( 2914 PWs) bands (ev): -4.1275 -4.1275 -3.9031 -3.9031 -3.7714 -3.7714 3.4156 3.4156 4.0404 4.0404 4.4284 4.4284 4.9600 4.9600 6.2916 6.2916 6.8416 6.8416 7.3386 7.3386 7.5884 7.5884 8.2175 8.2175 10.9680 10.9680 11.1602 11.1602 11.7781 11.7781 11.8697 11.8697 k = 0.2599 0.4501 0.2811 ( 2910 PWs) bands (ev): -4.1489 -4.1489 -3.9182 -3.9182 -3.7613 -3.7613 3.4361 3.4361 4.0763 4.0763 4.3961 4.3961 4.9738 4.9738 6.2334 6.2334 6.8165 6.8165 7.3776 7.3776 7.5892 7.5892 8.2118 8.2118 11.0057 11.0057 11.1964 11.1964 11.8126 11.8126 11.8830 11.8830 k = 0.2542 0.4404 0.2811 ( 2914 PWs) bands (ev): -4.1709 -4.1709 -3.9352 -3.9352 -3.7509 -3.7509 3.4617 3.4617 4.1112 4.1112 4.3641 4.3641 4.9873 4.9873 6.1745 6.1745 6.7934 6.7934 7.4144 7.4144 7.5870 7.5870 8.2044 8.2044 11.0404 11.0404 11.2381 11.2381 11.8395 11.8395 11.9036 11.9036 k = 0.2486 0.4306 0.2811 ( 2912 PWs) bands (ev): -4.1935 -4.1935 -3.9540 -3.9540 -3.7402 -3.7402 3.4924 3.4924 4.1443 4.1443 4.3334 4.3334 5.0001 5.0001 6.1151 6.1151 6.7726 6.7726 7.4488 7.4488 7.5816 7.5816 8.1960 8.1960 11.0718 11.0718 11.2857 11.2857 11.8502 11.8502 11.9379 11.9379 k = 0.2429 0.4208 0.2811 ( 2904 PWs) bands (ev): -4.2166 -4.2166 -3.9745 -3.9745 -3.7292 -3.7292 3.5282 3.5282 4.1739 4.1739 4.3059 4.3059 5.0121 5.0121 6.0557 6.0557 6.7542 6.7542 7.4803 7.4803 7.5727 7.5727 8.1871 8.1871 11.0996 11.0996 11.3393 11.3393 11.8492 11.8492 11.9786 11.9786 k = 0.2373 0.4110 0.2811 ( 2904 PWs) bands (ev): -4.2402 -4.2402 -3.9967 -3.9967 -3.7179 -3.7179 3.5689 3.5689 4.1945 4.1945 4.2874 4.2874 5.0231 5.0231 5.9964 5.9964 6.7384 6.7384 7.5084 7.5084 7.5603 7.5603 8.1784 8.1784 11.1238 11.1238 11.3986 11.3986 11.8414 11.8414 12.0176 12.0176 k = 0.2316 0.4012 0.2811 ( 2900 PWs) bands (ev): -4.2643 -4.2643 -4.0205 -4.0205 -3.7064 -3.7064 3.6144 3.6144 4.1950 4.1950 4.2894 4.2894 5.0328 5.0328 5.9375 5.9375 6.7251 6.7251 7.5279 7.5279 7.5490 7.5490 8.1706 8.1706 11.1446 11.1446 11.4632 11.4632 11.8291 11.8291 12.0503 12.0503 k = 0.2260 0.3914 0.2811 ( 2906 PWs) bands (ev): -4.2888 -4.2888 -4.0459 -4.0459 -3.6946 -3.6946 3.6645 3.6645 4.1771 4.1771 4.3101 4.3101 5.0411 5.0411 5.8793 5.8793 6.7145 6.7145 7.5149 7.5149 7.5623 7.5623 8.1644 8.1644 11.1621 11.1621 11.5319 11.5319 11.8139 11.8139 12.0742 12.0742 k = 0.2203 0.3816 0.2811 ( 2906 PWs) bands (ev): -4.3138 -4.3138 -4.0727 -4.0727 -3.6825 -3.6825 3.7190 3.7190 4.1528 4.1528 4.3378 4.3378 5.0478 5.0478 5.8220 5.8220 6.7067 6.7067 7.4880 7.4880 7.5814 7.5814 8.1605 8.1605 11.1766 11.1766 11.6016 11.6016 11.7989 11.7989 12.0884 12.0884 k = 0.2147 0.3719 0.2811 ( 2910 PWs) bands (ev): -4.3391 -4.3391 -4.1009 -4.1009 -3.6702 -3.6702 3.7779 3.7779 4.1271 4.1271 4.3676 4.3676 5.0528 5.0528 5.7659 5.7659 6.7016 6.7016 7.4551 7.4551 7.5986 7.5986 8.1592 8.1592 11.1883 11.1883 11.6620 11.6620 11.7942 11.7942 12.0937 12.0937 k = 0.2090 0.3621 0.2811 ( 2902 PWs) bands (ev): -4.3648 -4.3648 -4.1303 -4.1303 -3.6576 -3.6576 3.8407 3.8407 4.1018 4.1018 4.3978 4.3978 5.0561 5.0561 5.7113 5.7113 6.6993 6.6993 7.4168 7.4168 7.6133 7.6133 8.1608 8.1608 11.1974 11.1974 11.6858 11.6858 11.8266 11.8266 12.0913 12.0913 k = 0.2034 0.3523 0.2811 ( 2902 PWs) bands (ev): -4.3908 -4.3908 -4.1608 -4.1608 -3.6447 -3.6447 3.9072 3.9072 4.0775 4.0775 4.4280 4.4280 5.0575 5.0575 5.6584 5.6584 6.6998 6.6998 7.3737 7.3737 7.6257 7.6257 8.1654 8.1654 11.2041 11.2041 11.6730 11.6730 11.8955 11.8955 12.0826 12.0826 k = 0.1977 0.3425 0.2811 ( 2904 PWs) bands (ev): -4.4171 -4.4171 -4.1923 -4.1923 -3.6317 -3.6317 3.9768 3.9768 4.0550 4.0550 4.4577 4.4577 5.0571 5.0571 5.6076 5.6076 6.7032 6.7032 7.3261 7.3261 7.6359 7.6359 8.1729 8.1729 11.2083 11.2083 11.6471 11.6471 11.9765 11.9765 12.0689 12.0689 k = 0.1921 0.3327 0.2811 ( 2904 PWs) bands (ev): -4.4436 -4.4436 -4.2247 -4.2247 -3.6185 -3.6185 4.0289 4.0289 4.0543 4.0543 4.4870 4.4870 5.0549 5.0549 5.5592 5.5592 6.7094 6.7094 7.2747 7.2747 7.6439 7.6439 8.1832 8.1832 11.2103 11.2103 11.6165 11.6165 12.0509 12.0509 12.0603 12.0603 k = 0.1864 0.3229 0.2811 ( 2902 PWs) bands (ev): -4.4703 -4.4703 -4.2578 -4.2578 -3.6051 -3.6051 4.0117 4.0117 4.1272 4.1272 4.5157 4.5157 5.0509 5.0509 5.5137 5.5137 6.7184 6.7184 7.2200 7.2200 7.6498 7.6498 8.1959 8.1959 11.2102 11.2102 11.5836 11.5836 12.0300 12.0300 12.1419 12.1419 k = 0.1808 0.3131 0.2811 ( 2902 PWs) bands (ev): -4.4971 -4.4971 -4.2915 -4.2915 -3.5916 -3.5916 3.9936 3.9936 4.2045 4.2045 4.5438 4.5438 5.0453 5.0453 5.4717 5.4717 6.7301 6.7301 7.1627 7.1627 7.6537 7.6537 8.2108 8.2108 11.2080 11.2080 11.5497 11.5497 12.0059 12.0059 12.2186 12.2186 k = 0.1751 0.3034 0.2811 ( 2906 PWs) bands (ev): -4.5240 -4.5240 -4.3256 -4.3256 -3.5780 -3.5780 3.9769 3.9769 4.2830 4.2830 4.5714 4.5714 5.0380 5.0380 5.4338 5.4338 6.7446 6.7446 7.1032 7.1032 7.6557 7.6557 8.2276 8.2276 11.2040 11.2040 11.5154 11.5154 11.9790 11.9790 12.2867 12.2867 k = 0.1695 0.2936 0.2811 ( 2906 PWs) bands (ev): -4.5509 -4.5509 -4.3602 -4.3602 -3.5643 -3.5643 3.9618 3.9618 4.3616 4.3616 4.5984 4.5984 5.0293 5.0293 5.4011 5.4011 6.7618 6.7618 7.0423 7.0423 7.6556 7.6556 8.2462 8.2462 11.1984 11.1984 11.4813 11.4813 11.9496 11.9496 12.3422 12.3422 k = 0.1638 0.2838 0.2811 ( 2912 PWs) bands (ev): -4.5778 -4.5778 -4.3949 -4.3949 -3.5506 -3.5506 3.9483 3.9483 4.4386 4.4386 4.6248 4.6248 5.0193 5.0193 5.3749 5.3749 6.7816 6.7816 6.9805 6.9805 7.6535 7.6535 8.2661 8.2661 11.1912 11.1912 11.4477 11.4477 11.9175 11.9175 12.3813 12.3813 k = 0.1582 0.2740 0.2811 ( 2912 PWs) bands (ev): -4.6046 -4.6046 -4.4298 -4.4298 -3.5369 -3.5369 3.9362 3.9362 4.5121 4.5121 4.6507 4.6507 5.0083 5.0083 5.3571 5.3571 6.8037 6.8037 6.9185 6.9185 7.6493 7.6493 8.2871 8.2871 11.1828 11.1828 11.4151 11.4151 11.8831 11.8831 12.4011 12.4011 k = 0.1525 0.2642 0.2811 ( 2912 PWs) bands (ev): -4.6313 -4.6313 -4.4646 -4.4646 -3.5232 -3.5232 3.9256 3.9256 4.5794 4.5794 4.6760 4.6760 4.9966 4.9966 5.3501 5.3501 6.8257 6.8257 6.8590 6.8590 7.6428 7.6428 8.3089 8.3089 11.1734 11.1734 11.3837 11.3837 11.8462 11.8462 12.4004 12.4004 k = 0.1469 0.2544 0.2811 ( 2916 PWs) bands (ev): -4.6577 -4.6577 -4.4992 -4.4992 -3.5096 -3.5096 3.9163 3.9163 4.6374 4.6374 4.7007 4.7007 4.9846 4.9846 5.3567 5.3567 6.7912 6.7912 6.8589 6.8589 7.6341 7.6341 8.3313 8.3313 11.1631 11.1631 11.3538 11.3538 11.8072 11.8072 12.3805 12.3805 k = 0.1412 0.2446 0.2811 ( 2912 PWs) bands (ev): -4.6839 -4.6839 -4.5336 -4.5336 -3.4962 -3.4962 3.9082 3.9082 4.6832 4.6832 4.7243 4.7243 4.9728 4.9728 5.3796 5.3796 6.7313 6.7313 6.8875 6.8875 7.6230 7.6230 8.3541 8.3541 11.1523 11.1523 11.3255 11.3255 11.7662 11.7662 12.3443 12.3443 k = 0.1356 0.2349 0.2811 ( 2916 PWs) bands (ev): -4.7098 -4.7098 -4.5675 -4.5675 -3.4828 -3.4828 3.9013 3.9013 4.7151 4.7151 4.7465 4.7465 4.9624 4.9624 5.4199 5.4199 6.6722 6.6722 6.9187 6.9187 7.6094 7.6094 8.3769 8.3769 11.1411 11.1411 11.2992 11.2992 11.7234 11.7234 12.2955 12.2955 k = 0.1299 0.2251 0.2811 ( 2916 PWs) bands (ev): -4.7352 -4.7352 -4.6010 -4.6010 -3.4697 -3.4697 3.8953 3.8953 4.7338 4.7338 4.7658 4.7658 4.9547 4.9547 5.4766 5.4766 6.6151 6.6151 6.9516 6.9516 7.5934 7.5934 8.3996 8.3996 11.1297 11.1297 11.2747 11.2747 11.6792 11.6792 12.2377 12.2377 k = 0.1243 0.2153 0.2811 ( 2920 PWs) bands (ev): -4.7602 -4.7602 -4.6339 -4.6339 -3.4568 -3.4568 3.8902 3.8902 4.7414 4.7414 4.7804 4.7804 4.9519 4.9519 5.5469 5.5469 6.5610 6.5610 6.9857 6.9857 7.5752 7.5752 8.4217 8.4217 11.1183 11.1183 11.2523 11.2523 11.6339 11.6339 12.1738 12.1738 k = 0.1186 0.2055 0.2811 ( 2916 PWs) bands (ev): -4.7847 -4.7847 -4.6660 -4.6660 -3.4442 -3.4442 3.8859 3.8859 4.7409 4.7409 4.7883 4.7883 4.9565 4.9565 5.6266 5.6266 6.5109 6.5109 7.0204 7.0204 7.5551 7.5551 8.4431 8.4431 11.1071 11.1071 11.2318 11.2318 11.5878 11.5878 12.1063 12.1063 k = 0.1130 0.1957 0.2811 ( 2920 PWs) bands (ev): -4.8086 -4.8086 -4.6973 -4.6973 -3.4319 -3.4319 3.8822 3.8822 4.7347 4.7347 4.7886 4.7886 4.9698 4.9698 5.7115 5.7115 6.4668 6.4668 7.0546 7.0546 7.5337 7.5337 8.4635 8.4635 11.0962 11.0962 11.2133 11.2133 11.5414 11.5414 12.0370 12.0370 k = 0.1073 0.1859 0.2811 ( 2920 PWs) bands (ev): -4.8318 -4.8318 -4.7277 -4.7277 -3.4199 -3.4199 3.8790 3.8790 4.7249 4.7249 4.7823 4.7823 4.9911 4.9911 5.7963 5.7963 6.4315 6.4315 7.0870 7.0870 7.5122 7.5122 8.4826 8.4826 11.0857 11.0857 11.1965 11.1965 11.4950 11.4950 11.9672 11.9672 k = 0.1017 0.1761 0.2811 ( 2924 PWs) bands (ev): -4.8543 -4.8543 -4.7571 -4.7571 -3.4083 -3.4083 3.8762 3.8762 4.7130 4.7130 4.7713 4.7713 5.0186 5.0186 5.8743 5.8743 6.4104 6.4104 7.1153 7.1153 7.4925 7.4925 8.5001 8.5001 11.0758 11.0758 11.1812 11.1812 11.4489 11.4489 11.8982 11.8982 k = 0.0960 0.1664 0.2811 ( 2916 PWs) bands (ev): -4.8760 -4.8760 -4.7854 -4.7854 -3.3971 -3.3971 3.8737 3.8737 4.7000 4.7000 4.7576 4.7576 5.0509 5.0509 5.9363 5.9363 6.4112 6.4112 7.1365 7.1365 7.4775 7.4775 8.5158 8.5158 11.0664 11.0664 11.1673 11.1673 11.4037 11.4037 11.8310 11.8310 k = 0.0904 0.1566 0.2811 ( 2912 PWs) bands (ev): -4.8968 -4.8968 -4.8126 -4.8126 -3.3864 -3.3864 3.8715 3.8715 4.6867 4.6867 4.7422 4.7422 5.0869 5.0869 5.9734 5.9734 6.4422 6.4422 7.1466 7.1466 7.4709 7.4709 8.5292 8.5292 11.0576 11.0576 11.1544 11.1544 11.3595 11.3595 11.7662 11.7662 k = 0.0847 0.1468 0.2811 ( 2904 PWs) bands (ev): -4.9168 -4.9168 -4.8384 -4.8384 -3.3762 -3.3762 3.8695 3.8695 4.6735 4.6735 4.7261 4.7261 5.1260 5.1260 5.9842 5.9842 6.5039 6.5039 7.1424 7.1424 7.4759 7.4759 8.5402 8.5402 11.0494 11.0494 11.1419 11.1419 11.3169 11.3169 11.7047 11.7047 k = 0.0791 0.1370 0.2811 ( 2904 PWs) bands (ev): -4.9357 -4.9357 -4.8630 -4.8630 -3.3665 -3.3665 3.8677 3.8677 4.6607 4.6607 4.7097 4.7097 5.1678 5.1678 5.9758 5.9758 6.5885 6.5885 7.1237 7.1237 7.4924 7.4924 8.5484 8.5484 11.0416 11.0416 11.1296 11.1296 11.2761 11.2761 11.6471 11.6471 k = 0.0734 0.1272 0.2811 ( 2904 PWs) bands (ev): -4.9536 -4.9536 -4.8862 -4.8862 -3.3573 -3.3573 3.8659 3.8659 4.6485 4.6485 4.6935 4.6935 5.2119 5.2119 5.9567 5.9567 6.6870 6.6870 7.0929 7.0929 7.5181 7.5181 8.5534 8.5534 11.0342 11.0342 11.1168 11.1168 11.2375 11.2375 11.5942 11.5942 k = 0.0678 0.1174 0.2811 ( 2900 PWs) bands (ev): -4.9705 -4.9705 -4.9079 -4.9079 -3.3487 -3.3487 3.8642 3.8642 4.6372 4.6372 4.6777 4.6777 5.2580 5.2580 5.9325 5.9325 6.7929 6.7929 7.0534 7.0534 7.5497 7.5497 8.5552 8.5552 11.0269 11.0269 11.1031 11.1031 11.2015 11.2015 11.5464 11.5464 k = 0.0621 0.1076 0.2811 ( 2900 PWs) bands (ev): -4.9861 -4.9861 -4.9280 -4.9280 -3.3407 -3.3407 3.8627 3.8627 4.6267 4.6267 4.6625 4.6625 5.3060 5.3060 5.9065 5.9065 6.9012 6.9012 7.0094 7.0094 7.5844 7.5844 8.5532 8.5532 11.0191 11.0191 11.0884 11.0884 11.1684 11.1684 11.5043 11.5043 k = 0.0565 0.0979 0.2811 ( 2898 PWs) bands (ev): -5.0006 -5.0006 -4.9467 -4.9467 -3.3333 -3.3333 3.8612 3.8612 4.6172 4.6172 4.6483 4.6483 5.3553 5.3553 5.8804 5.8804 6.9493 6.9493 7.0228 7.0228 7.6203 7.6203 8.5472 8.5472 11.0101 11.0101 11.0730 11.0730 11.1384 11.1384 11.4683 11.4683 k = 0.0508 0.0881 0.2811 ( 2902 PWs) bands (ev): -5.0139 -5.0139 -4.9637 -4.9637 -3.3265 -3.3265 3.8597 3.8597 4.6086 4.6086 4.6350 4.6350 5.4055 5.4055 5.8555 5.8555 6.9002 6.9002 7.1304 7.1304 7.6561 7.6561 8.5371 8.5371 10.9990 10.9990 11.0577 11.0577 11.1114 11.1114 11.4383 11.4383 k = 0.0452 0.0783 0.2811 ( 2914 PWs) bands (ev): -5.0259 -5.0259 -4.9790 -4.9790 -3.3204 -3.3204 3.8584 3.8584 4.6010 4.6010 4.6228 4.6228 5.4562 5.4562 5.8322 5.8322 6.8463 6.8463 7.2397 7.2397 7.6907 7.6907 8.5226 8.5226 10.9849 10.9849 11.0439 11.0439 11.0876 11.0876 11.4141 11.4141 k = 0.0395 0.0685 0.2811 ( 2910 PWs) bands (ev): -5.0365 -5.0365 -4.9926 -4.9926 -3.3150 -3.3150 3.8572 3.8572 4.5943 4.5943 4.6119 4.6119 5.5067 5.5067 5.8111 5.8111 6.7917 6.7917 7.3463 7.3463 7.7233 7.7233 8.5035 8.5035 10.9681 10.9681 11.0313 11.0313 11.0672 11.0672 11.3951 11.3951 k = 0.0339 0.0587 0.2811 ( 2910 PWs) bands (ev): -5.0458 -5.0458 -5.0045 -5.0045 -3.3103 -3.3103 3.8560 3.8560 4.5885 4.5885 4.6023 4.6023 5.5559 5.5559 5.7925 5.7925 6.7381 6.7381 7.4485 7.4485 7.7535 7.7535 8.4801 8.4801 10.9499 10.9499 11.0184 11.0184 11.0514 11.0514 11.3806 11.3806 k = 0.0282 0.0489 0.2811 ( 2910 PWs) bands (ev): -5.0538 -5.0538 -5.0146 -5.0146 -3.3063 -3.3063 3.8551 3.8551 4.5835 4.5835 4.5942 4.5942 5.6027 5.6027 5.7765 5.7765 6.6870 6.6870 7.5443 7.5443 7.7807 7.7807 8.4527 8.4527 10.9321 10.9321 11.0045 11.0045 11.0404 11.0404 11.3698 11.3698 k = 0.0226 0.0391 0.2811 ( 2914 PWs) bands (ev): -5.0603 -5.0603 -5.0229 -5.0229 -3.3029 -3.3029 3.8542 3.8542 4.5793 4.5793 4.5876 4.5876 5.6456 5.6456 5.7635 5.7635 6.6402 6.6402 7.6310 7.6310 7.8051 7.8051 8.4222 8.4222 10.9158 10.9158 10.9905 10.9905 11.0332 11.0332 11.3618 11.3618 k = 0.0169 0.0294 0.2811 ( 2906 PWs) bands (ev): -5.0654 -5.0654 -5.0294 -5.0294 -3.3004 -3.3004 3.8536 3.8536 4.5758 4.5758 4.5827 4.5827 5.6823 5.6823 5.7538 5.7538 6.5999 6.5999 7.7046 7.7046 7.8275 7.8275 8.3906 8.3906 10.9020 10.9020 10.9782 10.9782 11.0281 11.0281 11.3559 11.3559 k = 0.0113 0.0196 0.2811 ( 2906 PWs) bands (ev): -5.0690 -5.0690 -5.0340 -5.0340 -3.2985 -3.2985 3.8531 3.8531 4.5731 4.5731 4.5794 4.5794 5.7098 5.7098 5.7480 5.7480 6.5683 6.5683 7.7589 7.7589 7.8495 7.8495 8.3612 8.3612 10.8916 10.8916 10.9687 10.9687 11.0247 11.0247 11.3513 11.3513 k = 0.0056 0.0098 0.2811 ( 2902 PWs) bands (ev): -5.0712 -5.0712 -5.0368 -5.0368 -3.2974 -3.2974 3.8528 3.8528 4.5713 4.5713 4.5776 4.5776 5.7244 5.7244 5.7477 5.7477 6.5481 6.5481 7.7890 7.7890 7.8699 7.8699 8.3392 8.3392 10.8851 10.8851 10.9627 10.9627 11.0227 11.0227 11.3468 11.3469 k = 0.0000 0.0000 0.2811 ( 2896 PWs) bands (ev): -5.0720 -5.0720 -5.0377 -5.0377 -3.2970 -3.2970 3.8527 3.8527 4.5707 4.5707 4.5770 4.5770 5.7276 5.7276 5.7495 5.7495 6.5411 6.5411 7.7979 7.7979 7.8788 7.8788 8.3309 8.3309 10.8829 10.8829 10.9607 10.9607 11.0220 11.0220 11.3444 11.3444 k = 0.5000 0.2887 0.2811 ( 2904 PWs) bands (ev): -4.2897 -4.2897 -3.8276 -3.8276 -3.7594 -3.7594 2.7761 2.7761 4.2033 4.2033 5.4117 5.4117 5.6904 5.6904 5.8296 5.8296 5.9013 5.9013 6.9224 6.9224 8.0152 8.0152 8.4030 8.4030 11.6055 11.6055 11.7965 11.7965 12.2125 12.2125 12.2137 12.2137 k = 0.5000 0.2887 0.2699 ( 2906 PWs) bands (ev): -4.2895 -4.2895 -3.8282 -3.8282 -3.7591 -3.7591 2.7780 2.7780 4.2030 4.2030 5.4114 5.4114 5.6821 5.6821 5.8350 5.8350 5.9005 5.9005 6.9276 6.9276 8.0150 8.0150 8.3996 8.3996 11.6084 11.6084 11.7962 11.7962 12.1627 12.1627 12.2627 12.2627 k = 0.5000 0.2887 0.2586 ( 2906 PWs) bands (ev): -4.2889 -4.2889 -3.8300 -3.8300 -3.7584 -3.7584 2.7839 2.7839 4.2023 4.2023 5.4102 5.4102 5.6613 5.6613 5.8424 5.8424 5.9036 5.9036 6.9430 6.9430 8.0145 8.0145 8.3894 8.3894 11.6169 11.6169 11.7954 11.7954 12.1121 12.1121 12.3113 12.3113 k = 0.5000 0.2887 0.2474 ( 2904 PWs) bands (ev): -4.2879 -4.2879 -3.8329 -3.8329 -3.7574 -3.7574 2.7936 2.7936 4.2010 4.2010 5.4075 5.4075 5.6344 5.6344 5.8366 5.8366 5.9208 5.9208 6.9674 6.9674 8.0137 8.0137 8.3728 8.3728 11.6305 11.6305 11.7939 11.7939 12.0614 12.0614 12.3585 12.3585 k = 0.5000 0.2887 0.2361 ( 2906 PWs) bands (ev): -4.2864 -4.2864 -3.8368 -3.8368 -3.7560 -3.7560 2.8072 2.8072 4.1993 4.1993 5.4020 5.4020 5.6049 5.6049 5.8194 5.8194 5.9492 5.9492 6.9996 6.9996 8.0125 8.0125 8.3501 8.3501 11.6482 11.6482 11.7916 11.7916 12.0116 12.0116 12.4036 12.4036 k = 0.5000 0.2887 0.2249 ( 2898 PWs) bands (ev): -4.2846 -4.2846 -3.8415 -3.8415 -3.7545 -3.7545 2.8246 2.8246 4.1972 4.1972 5.3921 5.3921 5.5747 5.5747 5.7986 5.7986 5.9823 5.9823 7.0379 7.0379 8.0111 8.0111 8.3219 8.3219 11.6681 11.6681 11.7884 11.7884 11.9642 11.9642 12.4454 12.4454 k = 0.5000 0.2887 0.2136 ( 2898 PWs) bands (ev): -4.2824 -4.2824 -3.8469 -3.8469 -3.7529 -3.7529 2.8456 2.8456 4.1948 4.1948 5.3757 5.3757 5.5445 5.5445 5.7790 5.7790 6.0176 6.0176 7.0809 7.0809 8.0093 8.0093 8.2890 8.2890 11.6865 11.6865 11.7836 11.7836 11.9226 11.9226 12.4820 12.4820 k = 0.5000 0.2887 0.2024 ( 2910 PWs) bands (ev): -4.2799 -4.2799 -3.8529 -3.8529 -3.7513 -3.7513 2.8703 2.8703 4.1921 4.1921 5.3511 5.3511 5.5150 5.5150 5.7642 5.7642 6.0537 6.0537 7.1272 7.1272 8.0071 8.0071 8.2521 8.2521 11.6954 11.6954 11.7780 11.7780 11.8936 11.8936 12.5098 12.5098 k = 0.5000 0.2887 0.1912 ( 2910 PWs) bands (ev): -4.2770 -4.2770 -3.8594 -3.8594 -3.7497 -3.7497 2.8984 2.8984 4.1892 4.1892 5.3172 5.3172 5.4865 5.4865 5.7561 5.7561 6.0901 6.0901 7.1757 7.1757 8.0047 8.0047 8.2119 8.2119 11.6827 11.6827 11.7750 11.7750 11.8851 11.8851 12.5222 12.5222 k = 0.5000 0.2887 0.1799 ( 2912 PWs) bands (ev): -4.2738 -4.2738 -3.8663 -3.8663 -3.7482 -3.7482 2.9299 2.9299 4.1861 4.1861 5.2744 5.2744 5.4591 5.4591 5.7553 5.7553 6.1263 6.1263 7.2254 7.2254 8.0019 8.0019 8.1694 8.1694 11.6476 11.6476 11.7745 11.7745 11.8974 11.8974 12.5117 12.5117 k = 0.5000 0.2887 0.1687 ( 2916 PWs) bands (ev): -4.2703 -4.2703 -3.8735 -3.8735 -3.7469 -3.7469 2.9645 2.9645 4.1829 4.1829 5.2239 5.2239 5.4330 5.4330 5.7611 5.7611 6.1621 6.1621 7.2754 7.2754 7.9986 7.9986 8.1254 8.1254 11.6000 11.6000 11.7731 11.7731 11.9235 11.9235 12.4782 12.4782 k = 0.5000 0.2887 0.1574 ( 2918 PWs) bands (ev): -4.2666 -4.2666 -3.8809 -3.8809 -3.7456 -3.7456 3.0021 3.0021 4.1798 4.1798 5.1672 5.1672 5.4083 5.4083 5.7724 5.7724 6.1971 6.1971 7.3250 7.3250 7.9946 7.9946 8.0810 8.0810 11.5466 11.5466 11.7704 11.7704 11.9566 11.9566 12.4341 12.4341 k = 0.5000 0.2887 0.1462 ( 2918 PWs) bands (ev): -4.2627 -4.2627 -3.8885 -3.8885 -3.7445 -3.7445 3.0424 3.0424 4.1767 4.1767 5.1060 5.1060 5.3849 5.3849 5.7877 5.7877 6.2310 6.2310 7.3736 7.3736 7.9884 7.9884 8.0386 8.0386 11.4906 11.4906 11.7668 11.7668 11.9927 11.9927 12.3874 12.3874 k = 0.5000 0.2887 0.1349 ( 2914 PWs) bands (ev): -4.2586 -4.2586 -3.8961 -3.8961 -3.7435 -3.7435 3.0851 3.0851 4.1737 4.1737 5.0416 5.0416 5.3630 5.3630 5.8061 5.8061 6.2638 6.2638 7.4205 7.4205 7.9720 7.9720 8.0067 8.0067 11.4340 11.4340 11.7626 11.7626 12.0296 12.0296 12.3408 12.3408 k = 0.5000 0.2887 0.1237 ( 2906 PWs) bands (ev): -4.2544 -4.2544 -3.9037 -3.9037 -3.7426 -3.7426 3.1300 3.1300 4.1710 4.1710 4.9750 4.9750 5.3426 5.3426 5.8264 5.8264 6.2950 6.2950 7.4652 7.4652 7.9370 7.9370 7.9946 7.9946 11.3778 11.3778 11.7580 11.7580 12.0655 12.0655 12.2962 12.2962 k = 0.5000 0.2887 0.1124 ( 2900 PWs) bands (ev): -4.2501 -4.2501 -3.9111 -3.9111 -3.7419 -3.7419 3.1767 3.1767 4.1685 4.1685 4.9074 4.9074 5.3238 5.3238 5.8478 5.8478 6.3245 6.3245 7.5072 7.5072 7.8973 7.8973 7.9891 7.9891 11.3231 11.3231 11.7532 11.7532 12.0985 12.0985 12.2555 12.2556 k = 0.5000 0.2887 0.1012 ( 2904 PWs) bands (ev): -4.2459 -4.2459 -3.9183 -3.9183 -3.7413 -3.7413 3.2246 3.2246 4.1664 4.1664 4.8396 4.8396 5.3066 5.3066 5.8697 5.8697 6.3520 6.3520 7.5460 7.5460 7.8588 7.8588 7.9850 7.9850 11.2708 11.2708 11.7482 11.7482 12.1246 12.1246 12.2218 12.2218 k = 0.5000 0.2887 0.0900 ( 2908 PWs) bands (ev): -4.2417 -4.2417 -3.9252 -3.9252 -3.7407 -3.7407 3.2731 3.2731 4.1647 4.1647 4.7723 4.7723 5.2912 5.2912 5.8912 5.8912 6.3773 6.3773 7.5807 7.5807 7.8234 7.8234 7.9815 7.9815 11.2216 11.2216 11.7432 11.7432 12.1340 12.1340 12.2014 12.2014 k = 0.5000 0.2887 0.0787 ( 2908 PWs) bands (ev): -4.2377 -4.2377 -3.9316 -3.9316 -3.7403 -3.7403 3.3215 3.3215 4.1635 4.1635 4.7067 4.7067 5.2775 5.2775 5.9119 5.9119 6.4003 6.4003 7.6104 7.6104 7.7925 7.7925 7.9784 7.9784 11.1764 11.1764 11.7383 11.7383 12.1206 12.1206 12.1899 12.1899 k = 0.5000 0.2887 0.0675 ( 2920 PWs) bands (ev): -4.2340 -4.2340 -3.9375 -3.9375 -3.7399 -3.7399 3.3688 3.3688 4.1629 4.1629 4.6437 4.6437 5.2655 5.2655 5.9311 5.9311 6.4206 6.4206 7.6336 7.6336 7.7678 7.7678 7.9756 7.9756 11.1357 11.1357 11.7335 11.7335 12.0988 12.0988 12.1733 12.1733 k = 0.5000 0.2887 0.0562 ( 2916 PWs) bands (ev): -4.2307 -4.2307 -3.9428 -3.9428 -3.7396 -3.7396 3.4139 3.4139 4.1630 4.1630 4.5847 4.5847 5.2553 5.2553 5.9484 5.9484 6.4382 6.4382 7.6477 7.6477 7.7522 7.7522 7.9731 7.9731 11.1002 11.1002 11.7292 11.7292 12.0775 12.0775 12.1560 12.1560 k = 0.5000 0.2887 0.0450 ( 2912 PWs) bands (ev): -4.2278 -4.2278 -3.9472 -3.9472 -3.7394 -3.7394 3.4550 3.4550 4.1638 4.1638 4.5312 4.5312 5.2470 5.2470 5.9632 5.9632 6.4528 6.4528 7.6509 7.6509 7.7473 7.7473 7.9711 7.9711 11.0704 11.0704 11.7254 11.7254 12.0593 12.0593 12.1410 12.1410 k = 0.5000 0.2887 0.0337 ( 2912 PWs) bands (ev): -4.2254 -4.2254 -3.9508 -3.9508 -3.7393 -3.7393 3.4905 3.4905 4.1652 4.1652 4.4852 4.4852 5.2405 5.2405 5.9752 5.9752 6.4644 6.4644 7.6466 7.6466 7.7503 7.7503 7.9694 7.9694 11.0468 11.0468 11.7222 11.7222 12.0448 12.0448 12.1291 12.1291 k = 0.5000 0.2887 0.0225 ( 2912 PWs) bands (ev): -4.2236 -4.2236 -3.9535 -3.9535 -3.7391 -3.7391 3.5181 3.5181 4.1670 4.1670 4.4492 4.4492 5.2358 5.2358 5.9841 5.9841 6.4727 6.4727 7.6401 7.6401 7.7557 7.7557 7.9682 7.9682 11.0297 11.0297 11.7198 11.7198 12.0343 12.0343 12.1205 12.1205 k = 0.5000 0.2887 0.0112 ( 2922 PWs) bands (ev): -4.2226 -4.2226 -3.9551 -3.9551 -3.7391 -3.7391 3.5358 3.5358 4.1686 4.1686 4.4261 4.4261 5.2330 5.2330 5.9895 5.9895 6.4777 6.4777 7.6353 7.6353 7.7599 7.7599 7.9674 7.9674 11.0193 11.0193 11.7184 11.7184 12.0280 12.0280 12.1154 12.1154 k = 0.5000 0.2887-0.0000 ( 2922 PWs) bands (ev): -4.2222 -4.2222 -3.9556 -3.9556 -3.7390 -3.7390 3.5419 3.5419 4.1693 4.1693 4.4180 4.4180 5.2321 5.2321 5.9913 5.9913 6.4794 6.4794 7.6335 7.6335 7.7615 7.7615 7.9672 7.9672 11.0158 11.0158 11.7179 11.7179 12.0259 12.0259 12.1137 12.1137 k = 0.3333 0.5774-0.0000 ( 2880 PWs) bands (ev): -3.9573 -3.9573 -3.9073 -3.9073 -3.8267 -3.8267 4.1492 4.1492 4.1637 4.1637 4.7149 4.7149 4.8285 4.8285 5.7600 5.7600 5.7619 5.7619 7.3567 7.3567 7.3625 7.3625 8.2521 8.2521 10.0332 10.0332 11.5773 11.5773 12.8888 12.8888 12.9355 12.9355 k = 0.3333 0.5774 0.0112 ( 2874 PWs) bands (ev): -3.9572 -3.9572 -3.9072 -3.9072 -3.8267 -3.8267 4.1457 4.1457 4.1601 4.1601 4.7147 4.7147 4.8286 4.8286 5.7652 5.7652 5.7670 5.7670 7.3566 7.3566 7.3624 7.3624 8.2519 8.2519 10.0348 10.0348 11.5760 11.5760 12.8804 12.8804 12.9261 12.9261 k = 0.3333 0.5774 0.0225 ( 2877 PWs) bands (ev): -3.9570 -3.9570 -3.9071 -3.9071 -3.8266 -3.8266 4.1354 4.1354 4.1495 4.1495 4.7141 4.7141 4.8289 4.8289 5.7807 5.7807 5.7822 5.7822 7.3561 7.3561 7.3618 7.3618 8.2512 8.2512 10.0394 10.0394 11.5719 11.5719 12.8562 12.8562 12.8997 12.8997 k = 0.3333 0.5774 0.0337 ( 2877 PWs) bands (ev): -3.9567 -3.9567 -3.9068 -3.9068 -3.8266 -3.8266 4.1188 4.1188 4.1324 4.1324 4.7132 4.7132 4.8293 4.8293 5.8058 5.8058 5.8070 5.8070 7.3554 7.3554 7.3610 7.3610 8.2502 8.2502 10.0470 10.0470 11.5651 11.5651 12.8188 12.8188 12.8598 12.8598 k = 0.3333 0.5774 0.0450 ( 2883 PWs) bands (ev): -3.9563 -3.9563 -3.9063 -3.9063 -3.8265 -3.8265 4.0966 4.0966 4.1096 4.1096 4.7118 4.7118 4.8300 4.8300 5.8398 5.8398 5.8404 5.8404 7.3544 7.3544 7.3598 7.3598 8.2487 8.2487 10.0577 10.0577 11.5556 11.5556 12.7712 12.7712 12.8100 12.8100 k = 0.3333 0.5774 0.0562 ( 2883 PWs) bands (ev): -3.9557 -3.9557 -3.9058 -3.9058 -3.8264 -3.8264 4.0696 4.0696 4.0819 4.0819 4.7102 4.7102 4.8308 4.8308 5.8816 5.8816 5.8817 5.8817 7.3531 7.3531 7.3583 7.3583 8.2468 8.2468 10.0712 10.0712 11.5435 11.5435 12.7158 12.7158 12.7531 12.7531 k = 0.3333 0.5774 0.0675 ( 2883 PWs) bands (ev): -3.9551 -3.9551 -3.9052 -3.9052 -3.8262 -3.8262 4.0390 4.0390 4.0505 4.0505 4.7082 4.7082 4.8317 4.8317 5.9294 5.9294 5.9301 5.9301 7.3517 7.3517 7.3565 7.3565 8.2446 8.2446 10.0876 10.0876 11.5288 11.5288 12.6545 12.6545 12.6909 12.6909 k = 0.3333 0.5774 0.0787 ( 2877 PWs) bands (ev): -3.9543 -3.9543 -3.9045 -3.9045 -3.8261 -3.8261 4.0055 4.0055 4.0162 4.0162 4.7060 4.7060 4.8328 4.8328 5.9827 5.9827 5.9841 5.9841 7.3500 7.3500 7.3545 7.3545 8.2421 8.2421 10.1066 10.1066 11.5116 11.5116 12.5889 12.5889 12.6248 12.6248 k = 0.3333 0.5774 0.0900 ( 2877 PWs) bands (ev): -3.9535 -3.9535 -3.9037 -3.9037 -3.8259 -3.8259 3.9701 3.9701 3.9800 3.9800 4.7036 4.7036 4.8340 4.8340 6.0404 6.0404 6.0425 6.0425 7.3481 7.3481 7.3522 7.3522 8.2394 8.2394 10.1283 10.1283 11.4920 11.4920 12.5200 12.5200 12.5559 12.5559 k = 0.3333 0.5774 0.1012 ( 2877 PWs) bands (ev): -3.9526 -3.9526 -3.9029 -3.9029 -3.8257 -3.8257 3.9336 3.9336 3.9428 3.9428 4.7009 4.7009 4.8353 4.8353 6.1014 6.1014 6.1042 6.1042 7.3462 7.3462 7.3497 7.3497 8.2365 8.2365 10.1524 10.1524 11.4701 11.4701 12.4489 12.4489 12.4850 12.4850 k = 0.3333 0.5774 0.1124 ( 2886 PWs) bands (ev): -3.9517 -3.9517 -3.9020 -3.9020 -3.8255 -3.8255 3.8968 3.8968 3.9051 3.9051 4.6982 4.6982 4.8367 4.8367 6.1648 6.1648 6.1682 6.1682 7.3441 7.3441 7.3471 7.3471 8.2335 8.2335 10.1787 10.1787 11.4461 11.4461 12.3764 12.3764 12.4129 12.4129 k = 0.3333 0.5774 0.1237 ( 2886 PWs) bands (ev): -3.9507 -3.9507 -3.9010 -3.9010 -3.8253 -3.8253 3.8601 3.8601 3.8678 3.8678 4.6954 4.6954 4.8381 4.8381 6.2296 6.2296 6.2335 6.2335 7.3420 7.3420 7.3443 7.3443 8.2303 8.2303 10.2072 10.2072 11.4200 11.4200 12.3032 12.3032 12.3403 12.3403 k = 0.3333 0.5774 0.1349 ( 2886 PWs) bands (ev): -3.9497 -3.9497 -3.9001 -3.9001 -3.8251 -3.8251 3.8242 3.8242 3.8312 3.8312 4.6925 4.6925 4.8395 4.8395 6.2949 6.2949 6.2993 6.2993 7.3399 7.3399 7.3415 7.3415 8.2272 8.2272 10.2375 10.2375 11.3920 11.3920 12.2303 12.2303 12.2680 12.2680 k = 0.3333 0.5774 0.1462 ( 2886 PWs) bands (ev): -3.9487 -3.9487 -3.8991 -3.8991 -3.8249 -3.8249 3.7896 3.7896 3.7959 3.7959 4.6896 4.6896 4.8408 4.8408 6.3598 6.3598 6.3646 6.3646 7.3378 7.3378 7.3386 7.3386 8.2241 8.2241 10.2696 10.2696 11.3623 11.3623 12.1582 12.1582 12.1967 12.1967 k = 0.3333 0.5774 0.1574 ( 2883 PWs) bands (ev): -3.9477 -3.9477 -3.8981 -3.8981 -3.8247 -3.8247 3.7565 3.7565 3.7623 3.7623 4.6868 4.6868 4.8422 4.8422 6.4236 6.4236 6.4286 6.4286 7.3357 7.3357 7.3358 7.3358 8.2210 8.2210 10.3031 10.3031 11.3310 11.3310 12.0879 12.0879 12.1271 12.1271 k = 0.3333 0.5774 0.1687 ( 2892 PWs) bands (ev): -3.9467 -3.9467 -3.8972 -3.8972 -3.8245 -3.8245 3.7254 3.7254 3.7306 3.7306 4.6841 4.6841 4.8435 4.8435 6.4854 6.4854 6.4905 6.4905 7.3328 7.3328 7.3340 7.3340 8.2181 8.2181 10.3377 10.3377 11.2985 11.2985 12.0201 12.0201 12.0601 12.0601 k = 0.3333 0.5774 0.1799 ( 2892 PWs) bands (ev): -3.9457 -3.9457 -3.8963 -3.8963 -3.8243 -3.8243 3.6965 3.6965 3.7012 3.7012 4.6815 4.6815 4.8447 4.8447 6.5445 6.5445 6.5495 6.5495 7.3299 7.3299 7.3323 7.3323 8.2153 8.2153 10.3732 10.3732 11.2650 11.2650 11.9555 11.9555 11.9963 11.9963 k = 0.3333 0.5774 0.1912 ( 2886 PWs) bands (ev): -3.9448 -3.9448 -3.8954 -3.8954 -3.8242 -3.8242 3.6701 3.6701 3.6744 3.6744 4.6791 4.6791 4.8459 4.8459 6.6000 6.6000 6.6048 6.6048 7.3272 7.3272 7.3308 7.3308 8.2127 8.2127 10.4092 10.4092 11.2309 11.2309 11.8950 11.8950 11.9366 11.9366 k = 0.3333 0.5774 0.2024 ( 2892 PWs) bands (ev): -3.9440 -3.9440 -3.8946 -3.8946 -3.8240 -3.8240 3.6464 3.6464 3.6503 3.6503 4.6769 4.6769 4.8469 4.8469 6.6512 6.6512 6.6557 6.6557 7.3246 7.3246 7.3296 7.3296 8.2103 8.2103 10.4452 10.4452 11.1966 11.1966 11.8394 11.8394 11.8816 11.8816 k = 0.3333 0.5774 0.2136 ( 2898 PWs) bands (ev): -3.9432 -3.9432 -3.8939 -3.8939 -3.8238 -3.8238 3.6255 3.6255 3.6291 3.6291 4.6749 4.6749 4.8479 4.8479 6.6974 6.6974 6.7014 6.7014 7.3222 7.3222 7.3285 7.3285 8.2082 8.2082 10.4806 10.4806 11.1627 11.1627 11.7893 11.7893 11.8322 11.8322 k = 0.3333 0.5774 0.2249 ( 2916 PWs) bands (ev): -3.9426 -3.9426 -3.8933 -3.8933 -3.8237 -3.8237 3.6076 3.6076 3.6109 3.6109 4.6732 4.6732 4.8487 4.8487 6.7379 6.7379 6.7413 6.7413 7.3200 7.3200 7.3278 7.3278 8.2064 8.2064 10.5147 10.5147 11.1299 11.1299 11.7455 11.7455 11.7891 11.7891 k = 0.3333 0.5774 0.2361 ( 2907 PWs) bands (ev): -3.9420 -3.9420 -3.8928 -3.8928 -3.8236 -3.8236 3.5928 3.5928 3.5959 3.5959 4.6718 4.6718 4.8493 4.8493 6.7720 6.7720 6.7747 6.7747 7.3182 7.3182 7.3272 7.3272 8.2049 8.2049 10.5464 10.5464 11.0993 11.0993 11.7087 11.7087 11.7528 11.7528 k = 0.3333 0.5774 0.2474 ( 2916 PWs) bands (ev): -3.9416 -3.9416 -3.8923 -3.8923 -3.8235 -3.8235 3.5812 3.5812 3.5841 3.5841 4.6706 4.6706 4.8499 4.8499 6.7992 6.7992 6.8013 6.8013 7.3166 7.3166 7.3268 7.3268 8.2037 8.2037 10.5743 10.5743 11.0722 11.0722 11.6794 11.6794 11.7239 11.7239 k = 0.3333 0.5774 0.2586 ( 2916 PWs) bands (ev): -3.9413 -3.9413 -3.8920 -3.8920 -3.8234 -3.8234 3.5729 3.5729 3.5756 3.5756 4.6698 4.6698 4.8503 4.8503 6.8190 6.8190 6.8206 6.8206 7.3154 7.3154 7.3266 7.3266 8.2029 8.2029 10.5966 10.5966 11.0505 11.0505 11.6582 11.6582 11.7030 11.7030 k = 0.3333 0.5774 0.2699 ( 2916 PWs) bands (ev): -3.9411 -3.9411 -3.8918 -3.8918 -3.8234 -3.8234 3.5679 3.5679 3.5706 3.5706 4.6693 4.6693 4.8505 4.8505 6.8311 6.8311 6.8322 6.8322 7.3147 7.3147 7.3265 7.3265 8.2024 8.2024 10.6112 10.6112 11.0363 11.0363 11.6453 11.6453 11.6903 11.6903 k = 0.3333 0.5774 0.2811 ( 2916 PWs) bands (ev): -3.9410 -3.9410 -3.8918 -3.8918 -3.8234 -3.8234 3.5662 3.5662 3.5689 3.5689 4.6691 4.6691 4.8506 4.8506 6.8351 6.8351 6.8362 6.8362 7.3145 7.3145 7.3265 7.3265 8.2022 8.2022 10.6163 10.6163 11.0313 11.0313 11.6409 11.6409 11.6860 11.6860 Writing output data file Zr2SN2.save init_run : 0.36s CPU 0.49s WALL ( 1 calls) electrons : 116.05s CPU 118.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 116.05s CPU 118.29s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 364 calls) cegterg : 108.31s CPU 110.24s WALL ( 895 calls) Called by sum_band: Called by *egterg: h_psi : 49.35s CPU 50.47s WALL ( 15268 calls) s_psi : 2.07s CPU 2.05s WALL ( 15268 calls) g_psi : 0.15s CPU 0.17s WALL ( 14009 calls) cdiaghg : 52.76s CPU 53.71s WALL ( 14373 calls) cegterg:over : 3.56s CPU 3.55s WALL ( 14009 calls) cegterg:upda : 2.84s CPU 2.82s WALL ( 14009 calls) cegterg:last : 1.44s CPU 1.50s WALL ( 2029 calls) cdiaghg:chol : 2.66s CPU 2.74s WALL ( 14373 calls) cdiaghg:inve : 1.20s CPU 1.25s WALL ( 14373 calls) cdiaghg:para : 3.14s CPU 3.15s WALL ( 28746 calls) Called by h_psi: h_psi:vloc : 43.20s CPU 44.15s WALL ( 15268 calls) h_psi:vnl : 6.04s CPU 6.21s WALL ( 15268 calls) add_vuspsi : 2.77s CPU 2.92s WALL ( 15268 calls) General routines calbec : 3.24s CPU 3.25s WALL ( 15268 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 40.64s CPU 41.22s WALL ( 831828 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.12s WALL ( 728 calls) Parallel routines fft_scatter : 21.08s CPU 21.19s WALL ( 831851 calls) PWSCF : 2m 6.18s CPU 2m20.83s WALL This run was terminated on: 20:57: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=