Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:33:37 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: ./AlAs.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 12 10 3 348 262 45 Max 13 11 4 357 277 54 Sum 451 379 121 12647 9691 1725 bravais-lattice index = 14 lattice parameter (alat) = 6.8030 a.u. unit-cell volume = 434.7544 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 144.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.803014 celldm(2)= 1.000000 celldm(3)= 1.594444 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 1.594444 ) 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 0.627178 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 373 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 2) = ( 0.0098039 0.0056603 -0.0000000), wk = 0.0026810 k( 3) = ( 0.0196078 0.0113206 -0.0000000), wk = 0.0026810 k( 4) = ( 0.0294118 0.0169809 -0.0000000), wk = 0.0026810 k( 5) = ( 0.0392157 0.0226412 -0.0000000), wk = 0.0026810 k( 6) = ( 0.0490196 0.0283015 -0.0000000), wk = 0.0026810 k( 7) = ( 0.0588235 0.0339618 -0.0000000), wk = 0.0026810 k( 8) = ( 0.0686275 0.0396221 -0.0000000), wk = 0.0026810 k( 9) = ( 0.0784314 0.0452824 -0.0000000), wk = 0.0026810 k( 10) = ( 0.0882353 0.0509427 -0.0000000), wk = 0.0026810 k( 11) = ( 0.0980392 0.0566030 -0.0000000), wk = 0.0026810 k( 12) = ( 0.1078431 0.0622633 -0.0000000), wk = 0.0026810 k( 13) = ( 0.1176471 0.0679236 -0.0000000), wk = 0.0026810 k( 14) = ( 0.1274510 0.0735839 -0.0000000), wk = 0.0026810 k( 15) = ( 0.1372549 0.0792442 -0.0000000), wk = 0.0026810 k( 16) = ( 0.1470588 0.0849044 -0.0000000), wk = 0.0026810 k( 17) = ( 0.1568627 0.0905648 -0.0000000), wk = 0.0026810 k( 18) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0026810 k( 19) = ( 0.1764706 0.1018853 -0.0000000), wk = 0.0026810 k( 20) = ( 0.1862745 0.1075456 -0.0000000), wk = 0.0026810 k( 21) = ( 0.1960784 0.1132059 -0.0000000), wk = 0.0026810 k( 22) = ( 0.2058823 0.1188662 -0.0000000), wk = 0.0026810 k( 23) = ( 0.2156863 0.1245265 -0.0000000), wk = 0.0026810 k( 24) = ( 0.2254902 0.1301868 -0.0000000), wk = 0.0026810 k( 25) = ( 0.2352941 0.1358471 -0.0000000), wk = 0.0026810 k( 26) = ( 0.2450980 0.1415074 -0.0000000), wk = 0.0026810 k( 27) = ( 0.2549020 0.1471677 -0.0000000), wk = 0.0026810 k( 28) = ( 0.2647059 0.1528280 -0.0000000), wk = 0.0026810 k( 29) = ( 0.2745098 0.1584883 -0.0000000), wk = 0.0026810 k( 30) = ( 0.2843137 0.1641486 -0.0000000), wk = 0.0026810 k( 31) = ( 0.2941177 0.1698089 -0.0000000), wk = 0.0026810 k( 32) = ( 0.3039216 0.1754692 -0.0000000), wk = 0.0026810 k( 33) = ( 0.3137255 0.1811295 -0.0000000), wk = 0.0026810 k( 34) = ( 0.3235294 0.1867898 -0.0000000), wk = 0.0026810 k( 35) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0026810 k( 36) = ( 0.3431373 0.1981104 -0.0000000), wk = 0.0026810 k( 37) = ( 0.3529412 0.2037707 -0.0000000), wk = 0.0026810 k( 38) = ( 0.3627451 0.2094310 -0.0000000), wk = 0.0026810 k( 39) = ( 0.3725490 0.2150913 -0.0000000), wk = 0.0026810 k( 40) = ( 0.3823529 0.2207516 -0.0000000), wk = 0.0026810 k( 41) = ( 0.3921569 0.2264119 -0.0000000), wk = 0.0026810 k( 42) = ( 0.4019608 0.2320722 -0.0000000), wk = 0.0026810 k( 43) = ( 0.4117647 0.2377325 -0.0000000), wk = 0.0026810 k( 44) = ( 0.4215686 0.2433928 -0.0000000), wk = 0.0026810 k( 45) = ( 0.4313726 0.2490531 -0.0000000), wk = 0.0026810 k( 46) = ( 0.4411765 0.2547134 -0.0000000), wk = 0.0026810 k( 47) = ( 0.4509804 0.2603736 -0.0000000), wk = 0.0026810 k( 48) = ( 0.4607843 0.2660339 -0.0000000), wk = 0.0026810 k( 49) = ( 0.4705882 0.2716942 -0.0000000), wk = 0.0026810 k( 50) = ( 0.4803922 0.2773545 -0.0000000), wk = 0.0026810 k( 51) = ( 0.4901961 0.2830148 -0.0000000), wk = 0.0026810 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0026810 k( 53) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0026810 k( 54) = ( 0.4944444 0.2982976 -0.0000000), wk = 0.0026810 k( 55) = ( 0.4888889 0.3079201 -0.0000000), wk = 0.0026810 k( 56) = ( 0.4833333 0.3175426 -0.0000000), wk = 0.0026810 k( 57) = ( 0.4777778 0.3271651 -0.0000000), wk = 0.0026810 k( 58) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0026810 k( 59) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0026810 k( 60) = ( 0.4611111 0.3560327 -0.0000000), wk = 0.0026810 k( 61) = ( 0.4555556 0.3656552 -0.0000000), wk = 0.0026810 k( 62) = ( 0.4500000 0.3752777 -0.0000000), wk = 0.0026810 k( 63) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0026810 k( 64) = ( 0.4388889 0.3945227 -0.0000000), wk = 0.0026810 k( 65) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0026810 k( 66) = ( 0.4277778 0.4137677 -0.0000000), wk = 0.0026810 k( 67) = ( 0.4222222 0.4233902 -0.0000000), wk = 0.0026810 k( 68) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0026810 k( 69) = ( 0.4111111 0.4426352 -0.0000000), wk = 0.0026810 k( 70) = ( 0.4055556 0.4522577 -0.0000000), wk = 0.0026810 k( 71) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0026810 k( 72) = ( 0.3944444 0.4715027 -0.0000000), wk = 0.0026810 k( 73) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0026810 k( 74) = ( 0.3833333 0.4907477 -0.0000000), wk = 0.0026810 k( 75) = ( 0.3777778 0.5003702 -0.0000000), wk = 0.0026810 k( 76) = ( 0.3722222 0.5099927 -0.0000000), wk = 0.0026810 k( 77) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0026810 k( 78) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0026810 k( 79) = ( 0.3555556 0.5388603 -0.0000000), wk = 0.0026810 k( 80) = ( 0.3500000 0.5484828 -0.0000000), wk = 0.0026810 k( 81) = ( 0.3444444 0.5581053 -0.0000000), wk = 0.0026810 k( 82) = ( 0.3388889 0.5677278 -0.0000000), wk = 0.0026810 k( 83) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0026810 k( 84) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0026810 k( 85) = ( 0.3276836 0.5675647 -0.0000000), wk = 0.0026810 k( 86) = ( 0.3220339 0.5577791 -0.0000000), wk = 0.0026810 k( 87) = ( 0.3163842 0.5479935 -0.0000000), wk = 0.0026810 k( 88) = ( 0.3107345 0.5382079 -0.0000000), wk = 0.0026810 k( 89) = ( 0.3050848 0.5284223 -0.0000000), wk = 0.0026810 k( 90) = ( 0.2994350 0.5186367 -0.0000000), wk = 0.0026810 k( 91) = ( 0.2937853 0.5088511 -0.0000000), wk = 0.0026810 k( 92) = ( 0.2881356 0.4990655 -0.0000000), wk = 0.0026810 k( 93) = ( 0.2824859 0.4892799 -0.0000000), wk = 0.0026810 k( 94) = ( 0.2768362 0.4794943 -0.0000000), wk = 0.0026810 k( 95) = ( 0.2711864 0.4697087 -0.0000000), wk = 0.0026810 k( 96) = ( 0.2655367 0.4599231 -0.0000000), wk = 0.0026810 k( 97) = ( 0.2598870 0.4501375 -0.0000000), wk = 0.0026810 k( 98) = ( 0.2542373 0.4403519 -0.0000000), wk = 0.0026810 k( 99) = ( 0.2485876 0.4305663 -0.0000000), wk = 0.0026810 k( 100) = ( 0.2429379 0.4207807 -0.0000000), wk = 0.0026810 k( 101) = ( 0.2372881 0.4109951 -0.0000000), wk = 0.0026810 k( 102) = ( 0.2316384 0.4012095 -0.0000000), wk = 0.0026810 k( 103) = ( 0.2259887 0.3914239 -0.0000000), wk = 0.0026810 k( 104) = ( 0.2203390 0.3816383 -0.0000000), wk = 0.0026810 k( 105) = ( 0.2146893 0.3718527 -0.0000000), wk = 0.0026810 k( 106) = ( 0.2090395 0.3620671 -0.0000000), wk = 0.0026810 k( 107) = ( 0.2033898 0.3522815 -0.0000000), wk = 0.0026810 k( 108) = ( 0.1977401 0.3424959 -0.0000000), wk = 0.0026810 k( 109) = ( 0.1920904 0.3327103 -0.0000000), wk = 0.0026810 k( 110) = ( 0.1864407 0.3229247 -0.0000000), wk = 0.0026810 k( 111) = ( 0.1807910 0.3131391 -0.0000000), wk = 0.0026810 k( 112) = ( 0.1751412 0.3033535 -0.0000000), wk = 0.0026810 k( 113) = ( 0.1694915 0.2935679 -0.0000000), wk = 0.0026810 k( 114) = ( 0.1638418 0.2837823 -0.0000000), wk = 0.0026810 k( 115) = ( 0.1581921 0.2739967 -0.0000000), wk = 0.0026810 k( 116) = ( 0.1525424 0.2642111 -0.0000000), wk = 0.0026810 k( 117) = ( 0.1468927 0.2544256 -0.0000000), wk = 0.0026810 k( 118) = ( 0.1412429 0.2446399 -0.0000000), wk = 0.0026810 k( 119) = ( 0.1355932 0.2348543 -0.0000000), wk = 0.0026810 k( 120) = ( 0.1299435 0.2250687 -0.0000000), wk = 0.0026810 k( 121) = ( 0.1242938 0.2152832 -0.0000000), wk = 0.0026810 k( 122) = ( 0.1186441 0.2054976 -0.0000000), wk = 0.0026810 k( 123) = ( 0.1129943 0.1957120 -0.0000000), wk = 0.0026810 k( 124) = ( 0.1073446 0.1859264 -0.0000000), wk = 0.0026810 k( 125) = ( 0.1016949 0.1761408 -0.0000000), wk = 0.0026810 k( 126) = ( 0.0960452 0.1663552 -0.0000000), wk = 0.0026810 k( 127) = ( 0.0903955 0.1565696 -0.0000000), wk = 0.0026810 k( 128) = ( 0.0847458 0.1467840 -0.0000000), wk = 0.0026810 k( 129) = ( 0.0790961 0.1369984 -0.0000000), wk = 0.0026810 k( 130) = ( 0.0734463 0.1272128 -0.0000000), wk = 0.0026810 k( 131) = ( 0.0677966 0.1174272 -0.0000000), wk = 0.0026810 k( 132) = ( 0.0621469 0.1076416 -0.0000000), wk = 0.0026810 k( 133) = ( 0.0564972 0.0978560 -0.0000000), wk = 0.0026810 k( 134) = ( 0.0508475 0.0880704 -0.0000000), wk = 0.0026810 k( 135) = ( 0.0451977 0.0782848 -0.0000000), wk = 0.0026810 k( 136) = ( 0.0395480 0.0684992 -0.0000000), wk = 0.0026810 k( 137) = ( 0.0338983 0.0587136 -0.0000000), wk = 0.0026810 k( 138) = ( 0.0282486 0.0489280 -0.0000000), wk = 0.0026810 k( 139) = ( 0.0225989 0.0391424 -0.0000000), wk = 0.0026810 k( 140) = ( 0.0169491 0.0293568 -0.0000000), wk = 0.0026810 k( 141) = ( 0.0112994 0.0195712 -0.0000000), wk = 0.0026810 k( 142) = ( 0.0056497 0.0097856 -0.0000000), wk = 0.0026810 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 145) = ( 0.0000000 0.0000000 0.0111996), wk = 0.0026810 k( 146) = ( 0.0000000 0.0000000 0.0223992), wk = 0.0026810 k( 147) = ( 0.0000000 0.0000000 0.0335988), wk = 0.0026810 k( 148) = ( 0.0000000 0.0000000 0.0447984), wk = 0.0026810 k( 149) = ( 0.0000000 0.0000000 0.0559980), wk = 0.0026810 k( 150) = ( 0.0000000 0.0000000 0.0671976), wk = 0.0026810 k( 151) = ( 0.0000000 0.0000000 0.0783972), wk = 0.0026810 k( 152) = ( 0.0000000 0.0000000 0.0895968), wk = 0.0026810 k( 153) = ( 0.0000000 0.0000000 0.1007964), wk = 0.0026810 k( 154) = ( 0.0000000 0.0000000 0.1119960), wk = 0.0026810 k( 155) = ( 0.0000000 0.0000000 0.1231956), wk = 0.0026810 k( 156) = ( 0.0000000 0.0000000 0.1343952), wk = 0.0026810 k( 157) = ( 0.0000000 0.0000000 0.1455948), wk = 0.0026810 k( 158) = ( 0.0000000 0.0000000 0.1567944), wk = 0.0026810 k( 159) = ( 0.0000000 0.0000000 0.1679940), wk = 0.0026810 k( 160) = ( 0.0000000 0.0000000 0.1791936), wk = 0.0026810 k( 161) = ( 0.0000000 0.0000000 0.1903932), wk = 0.0026810 k( 162) = ( 0.0000000 0.0000000 0.2015928), wk = 0.0026810 k( 163) = ( 0.0000000 0.0000000 0.2127924), wk = 0.0026810 k( 164) = ( 0.0000000 0.0000000 0.2239920), wk = 0.0026810 k( 165) = ( 0.0000000 0.0000000 0.2351916), wk = 0.0026810 k( 166) = ( 0.0000000 0.0000000 0.2463912), wk = 0.0026810 k( 167) = ( 0.0000000 0.0000000 0.2575908), wk = 0.0026810 k( 168) = ( 0.0000000 0.0000000 0.2687904), wk = 0.0026810 k( 169) = ( 0.0000000 0.0000000 0.2799900), wk = 0.0026810 k( 170) = ( 0.0000000 0.0000000 0.2911896), wk = 0.0026810 k( 171) = ( 0.0000000 0.0000000 0.3023893), wk = 0.0026810 k( 172) = ( 0.0000000 0.0000000 0.3135889), wk = 0.0026810 k( 173) = ( 0.0000000 0.0000000 0.3135889), wk = 0.0026810 k( 174) = ( 0.0098039 0.0056603 0.3135889), wk = 0.0026810 k( 175) = ( 0.0196078 0.0113206 0.3135889), wk = 0.0026810 k( 176) = ( 0.0294118 0.0169809 0.3135889), wk = 0.0026810 k( 177) = ( 0.0392157 0.0226412 0.3135889), wk = 0.0026810 k( 178) = ( 0.0490196 0.0283015 0.3135889), wk = 0.0026810 k( 179) = ( 0.0588235 0.0339618 0.3135889), wk = 0.0026810 k( 180) = ( 0.0686275 0.0396221 0.3135889), wk = 0.0026810 k( 181) = ( 0.0784314 0.0452824 0.3135889), wk = 0.0026810 k( 182) = ( 0.0882353 0.0509427 0.3135889), wk = 0.0026810 k( 183) = ( 0.0980392 0.0566030 0.3135889), wk = 0.0026810 k( 184) = ( 0.1078431 0.0622633 0.3135889), wk = 0.0026810 k( 185) = ( 0.1176471 0.0679236 0.3135889), wk = 0.0026810 k( 186) = ( 0.1274510 0.0735839 0.3135889), wk = 0.0026810 k( 187) = ( 0.1372549 0.0792442 0.3135889), wk = 0.0026810 k( 188) = ( 0.1470588 0.0849044 0.3135889), wk = 0.0026810 k( 189) = ( 0.1568627 0.0905648 0.3135889), wk = 0.0026810 k( 190) = ( 0.1666667 0.0962250 0.3135889), wk = 0.0026810 k( 191) = ( 0.1764706 0.1018853 0.3135889), wk = 0.0026810 k( 192) = ( 0.1862745 0.1075456 0.3135889), wk = 0.0026810 k( 193) = ( 0.1960784 0.1132059 0.3135889), wk = 0.0026810 k( 194) = ( 0.2058823 0.1188662 0.3135889), wk = 0.0026810 k( 195) = ( 0.2156863 0.1245265 0.3135889), wk = 0.0026810 k( 196) = ( 0.2254902 0.1301868 0.3135889), wk = 0.0026810 k( 197) = ( 0.2352941 0.1358471 0.3135889), wk = 0.0026810 k( 198) = ( 0.2450980 0.1415074 0.3135889), wk = 0.0026810 k( 199) = ( 0.2549020 0.1471677 0.3135889), wk = 0.0026810 k( 200) = ( 0.2647059 0.1528280 0.3135889), wk = 0.0026810 k( 201) = ( 0.2745098 0.1584883 0.3135889), wk = 0.0026810 k( 202) = ( 0.2843137 0.1641486 0.3135889), wk = 0.0026810 k( 203) = ( 0.2941177 0.1698089 0.3135889), wk = 0.0026810 k( 204) = ( 0.3039216 0.1754692 0.3135889), wk = 0.0026810 k( 205) = ( 0.3137255 0.1811295 0.3135889), wk = 0.0026810 k( 206) = ( 0.3235294 0.1867898 0.3135889), wk = 0.0026810 k( 207) = ( 0.3333333 0.1924501 0.3135889), wk = 0.0026810 k( 208) = ( 0.3431373 0.1981104 0.3135889), wk = 0.0026810 k( 209) = ( 0.3529412 0.2037707 0.3135889), wk = 0.0026810 k( 210) = ( 0.3627451 0.2094310 0.3135889), wk = 0.0026810 k( 211) = ( 0.3725490 0.2150913 0.3135889), wk = 0.0026810 k( 212) = ( 0.3823529 0.2207516 0.3135889), wk = 0.0026810 k( 213) = ( 0.3921569 0.2264119 0.3135889), wk = 0.0026810 k( 214) = ( 0.4019608 0.2320722 0.3135889), wk = 0.0026810 k( 215) = ( 0.4117647 0.2377325 0.3135889), wk = 0.0026810 k( 216) = ( 0.4215686 0.2433928 0.3135889), wk = 0.0026810 k( 217) = ( 0.4313726 0.2490531 0.3135889), wk = 0.0026810 k( 218) = ( 0.4411765 0.2547134 0.3135889), wk = 0.0026810 k( 219) = ( 0.4509804 0.2603736 0.3135889), wk = 0.0026810 k( 220) = ( 0.4607843 0.2660339 0.3135889), wk = 0.0026810 k( 221) = ( 0.4705882 0.2716942 0.3135889), wk = 0.0026810 k( 222) = ( 0.4803922 0.2773545 0.3135889), wk = 0.0026810 k( 223) = ( 0.4901961 0.2830148 0.3135889), wk = 0.0026810 k( 224) = ( 0.5000000 0.2886751 0.3135889), wk = 0.0026810 k( 225) = ( 0.5000000 0.2886751 0.3135889), wk = 0.0026810 k( 226) = ( 0.4944444 0.2982976 0.3135889), wk = 0.0026810 k( 227) = ( 0.4888889 0.3079201 0.3135889), wk = 0.0026810 k( 228) = ( 0.4833333 0.3175426 0.3135889), wk = 0.0026810 k( 229) = ( 0.4777778 0.3271651 0.3135889), wk = 0.0026810 k( 230) = ( 0.4722222 0.3367877 0.3135889), wk = 0.0026810 k( 231) = ( 0.4666667 0.3464102 0.3135889), wk = 0.0026810 k( 232) = ( 0.4611111 0.3560327 0.3135889), wk = 0.0026810 k( 233) = ( 0.4555556 0.3656552 0.3135889), wk = 0.0026810 k( 234) = ( 0.4500000 0.3752777 0.3135889), wk = 0.0026810 k( 235) = ( 0.4444444 0.3849002 0.3135889), wk = 0.0026810 k( 236) = ( 0.4388889 0.3945227 0.3135889), wk = 0.0026810 k( 237) = ( 0.4333333 0.4041452 0.3135889), wk = 0.0026810 k( 238) = ( 0.4277778 0.4137677 0.3135889), wk = 0.0026810 k( 239) = ( 0.4222222 0.4233902 0.3135889), wk = 0.0026810 k( 240) = ( 0.4166667 0.4330127 0.3135889), wk = 0.0026810 k( 241) = ( 0.4111111 0.4426352 0.3135889), wk = 0.0026810 k( 242) = ( 0.4055556 0.4522577 0.3135889), wk = 0.0026810 k( 243) = ( 0.4000000 0.4618802 0.3135889), wk = 0.0026810 k( 244) = ( 0.3944444 0.4715027 0.3135889), wk = 0.0026810 k( 245) = ( 0.3888889 0.4811252 0.3135889), wk = 0.0026810 k( 246) = ( 0.3833333 0.4907477 0.3135889), wk = 0.0026810 k( 247) = ( 0.3777778 0.5003702 0.3135889), wk = 0.0026810 k( 248) = ( 0.3722222 0.5099927 0.3135889), wk = 0.0026810 k( 249) = ( 0.3666667 0.5196152 0.3135889), wk = 0.0026810 k( 250) = ( 0.3611111 0.5292377 0.3135889), wk = 0.0026810 k( 251) = ( 0.3555556 0.5388603 0.3135889), wk = 0.0026810 k( 252) = ( 0.3500000 0.5484828 0.3135889), wk = 0.0026810 k( 253) = ( 0.3444444 0.5581053 0.3135889), wk = 0.0026810 k( 254) = ( 0.3388889 0.5677278 0.3135889), wk = 0.0026810 k( 255) = ( 0.3333333 0.5773503 0.3135889), wk = 0.0026810 k( 256) = ( 0.3333333 0.5773503 0.3135889), wk = 0.0026810 k( 257) = ( 0.3276836 0.5675647 0.3135889), wk = 0.0026810 k( 258) = ( 0.3220339 0.5577791 0.3135889), wk = 0.0026810 k( 259) = ( 0.3163842 0.5479935 0.3135889), wk = 0.0026810 k( 260) = ( 0.3107345 0.5382079 0.3135889), wk = 0.0026810 k( 261) = ( 0.3050848 0.5284223 0.3135889), wk = 0.0026810 k( 262) = ( 0.2994350 0.5186367 0.3135889), wk = 0.0026810 k( 263) = ( 0.2937853 0.5088511 0.3135889), wk = 0.0026810 k( 264) = ( 0.2881356 0.4990655 0.3135889), wk = 0.0026810 k( 265) = ( 0.2824859 0.4892799 0.3135889), wk = 0.0026810 k( 266) = ( 0.2768362 0.4794943 0.3135889), wk = 0.0026810 k( 267) = ( 0.2711864 0.4697087 0.3135889), wk = 0.0026810 k( 268) = ( 0.2655367 0.4599231 0.3135889), wk = 0.0026810 k( 269) = ( 0.2598870 0.4501375 0.3135889), wk = 0.0026810 k( 270) = ( 0.2542373 0.4403519 0.3135889), wk = 0.0026810 k( 271) = ( 0.2485876 0.4305663 0.3135889), wk = 0.0026810 k( 272) = ( 0.2429379 0.4207807 0.3135889), wk = 0.0026810 k( 273) = ( 0.2372881 0.4109951 0.3135889), wk = 0.0026810 k( 274) = ( 0.2316384 0.4012095 0.3135889), wk = 0.0026810 k( 275) = ( 0.2259887 0.3914239 0.3135889), wk = 0.0026810 k( 276) = ( 0.2203390 0.3816383 0.3135889), wk = 0.0026810 k( 277) = ( 0.2146893 0.3718527 0.3135889), wk = 0.0026810 k( 278) = ( 0.2090395 0.3620671 0.3135889), wk = 0.0026810 k( 279) = ( 0.2033898 0.3522815 0.3135889), wk = 0.0026810 k( 280) = ( 0.1977401 0.3424959 0.3135889), wk = 0.0026810 k( 281) = ( 0.1920904 0.3327103 0.3135889), wk = 0.0026810 k( 282) = ( 0.1864407 0.3229247 0.3135889), wk = 0.0026810 k( 283) = ( 0.1807910 0.3131391 0.3135889), wk = 0.0026810 k( 284) = ( 0.1751412 0.3033535 0.3135889), wk = 0.0026810 k( 285) = ( 0.1694915 0.2935679 0.3135889), wk = 0.0026810 k( 286) = ( 0.1638418 0.2837823 0.3135889), wk = 0.0026810 k( 287) = ( 0.1581921 0.2739967 0.3135889), wk = 0.0026810 k( 288) = ( 0.1525424 0.2642111 0.3135889), wk = 0.0026810 k( 289) = ( 0.1468927 0.2544256 0.3135889), wk = 0.0026810 k( 290) = ( 0.1412429 0.2446399 0.3135889), wk = 0.0026810 k( 291) = ( 0.1355932 0.2348543 0.3135889), wk = 0.0026810 k( 292) = ( 0.1299435 0.2250687 0.3135889), wk = 0.0026810 k( 293) = ( 0.1242938 0.2152832 0.3135889), wk = 0.0026810 k( 294) = ( 0.1186441 0.2054976 0.3135889), wk = 0.0026810 k( 295) = ( 0.1129943 0.1957120 0.3135889), wk = 0.0026810 k( 296) = ( 0.1073446 0.1859264 0.3135889), wk = 0.0026810 k( 297) = ( 0.1016949 0.1761408 0.3135889), wk = 0.0026810 k( 298) = ( 0.0960452 0.1663552 0.3135889), wk = 0.0026810 k( 299) = ( 0.0903955 0.1565696 0.3135889), wk = 0.0026810 k( 300) = ( 0.0847458 0.1467840 0.3135889), wk = 0.0026810 k( 301) = ( 0.0790961 0.1369984 0.3135889), wk = 0.0026810 k( 302) = ( 0.0734463 0.1272128 0.3135889), wk = 0.0026810 k( 303) = ( 0.0677966 0.1174272 0.3135889), wk = 0.0026810 k( 304) = ( 0.0621469 0.1076416 0.3135889), wk = 0.0026810 k( 305) = ( 0.0564972 0.0978560 0.3135889), wk = 0.0026810 k( 306) = ( 0.0508475 0.0880704 0.3135889), wk = 0.0026810 k( 307) = ( 0.0451977 0.0782848 0.3135889), wk = 0.0026810 k( 308) = ( 0.0395480 0.0684992 0.3135889), wk = 0.0026810 k( 309) = ( 0.0338983 0.0587136 0.3135889), wk = 0.0026810 k( 310) = ( 0.0282486 0.0489280 0.3135889), wk = 0.0026810 k( 311) = ( 0.0225989 0.0391424 0.3135889), wk = 0.0026810 k( 312) = ( 0.0169491 0.0293568 0.3135889), wk = 0.0026810 k( 313) = ( 0.0112994 0.0195712 0.3135889), wk = 0.0026810 k( 314) = ( 0.0056497 0.0097856 0.3135889), wk = 0.0026810 k( 315) = ( 0.0000000 0.0000000 0.3135889), wk = 0.0026810 k( 316) = ( 0.5000000 0.2886751 0.3135889), wk = 0.0026810 k( 317) = ( 0.5000000 0.2886751 0.3023893), wk = 0.0026810 k( 318) = ( 0.5000000 0.2886751 0.2911896), wk = 0.0026810 k( 319) = ( 0.5000000 0.2886751 0.2799900), wk = 0.0026810 k( 320) = ( 0.5000000 0.2886751 0.2687904), wk = 0.0026810 k( 321) = ( 0.5000000 0.2886751 0.2575908), wk = 0.0026810 k( 322) = ( 0.5000000 0.2886751 0.2463912), wk = 0.0026810 k( 323) = ( 0.5000000 0.2886751 0.2351916), wk = 0.0026810 k( 324) = ( 0.5000000 0.2886751 0.2239920), wk = 0.0026810 k( 325) = ( 0.5000000 0.2886751 0.2127924), wk = 0.0026810 k( 326) = ( 0.5000000 0.2886751 0.2015928), wk = 0.0026810 k( 327) = ( 0.5000000 0.2886751 0.1903932), wk = 0.0026810 k( 328) = ( 0.5000000 0.2886751 0.1791936), wk = 0.0026810 k( 329) = ( 0.5000000 0.2886751 0.1679940), wk = 0.0026810 k( 330) = ( 0.5000000 0.2886751 0.1567944), wk = 0.0026810 k( 331) = ( 0.5000000 0.2886751 0.1455948), wk = 0.0026810 k( 332) = ( 0.5000000 0.2886751 0.1343952), wk = 0.0026810 k( 333) = ( 0.5000000 0.2886751 0.1231956), wk = 0.0026810 k( 334) = ( 0.5000000 0.2886751 0.1119960), wk = 0.0026810 k( 335) = ( 0.5000000 0.2886751 0.1007964), wk = 0.0026810 k( 336) = ( 0.5000000 0.2886751 0.0895968), wk = 0.0026810 k( 337) = ( 0.5000000 0.2886751 0.0783972), wk = 0.0026810 k( 338) = ( 0.5000000 0.2886751 0.0671976), wk = 0.0026810 k( 339) = ( 0.5000000 0.2886751 0.0559980), wk = 0.0026810 k( 340) = ( 0.5000000 0.2886751 0.0447984), wk = 0.0026810 k( 341) = ( 0.5000000 0.2886751 0.0335988), wk = 0.0026810 k( 342) = ( 0.5000000 0.2886751 0.0223992), wk = 0.0026810 k( 343) = ( 0.5000000 0.2886751 0.0111996), wk = 0.0026810 k( 344) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0026810 k( 345) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0026810 k( 346) = ( 0.3333333 0.5773503 0.0111996), wk = 0.0026810 k( 347) = ( 0.3333333 0.5773503 0.0223992), wk = 0.0026810 k( 348) = ( 0.3333333 0.5773503 0.0335988), wk = 0.0026810 k( 349) = ( 0.3333333 0.5773503 0.0447984), wk = 0.0026810 k( 350) = ( 0.3333333 0.5773503 0.0559980), wk = 0.0026810 k( 351) = ( 0.3333333 0.5773503 0.0671976), wk = 0.0026810 k( 352) = ( 0.3333333 0.5773503 0.0783972), wk = 0.0026810 k( 353) = ( 0.3333333 0.5773503 0.0895968), wk = 0.0026810 k( 354) = ( 0.3333333 0.5773503 0.1007964), wk = 0.0026810 k( 355) = ( 0.3333333 0.5773503 0.1119960), wk = 0.0026810 k( 356) = ( 0.3333333 0.5773503 0.1231956), wk = 0.0026810 k( 357) = ( 0.3333333 0.5773503 0.1343952), wk = 0.0026810 k( 358) = ( 0.3333333 0.5773503 0.1455948), wk = 0.0026810 k( 359) = ( 0.3333333 0.5773503 0.1567944), wk = 0.0026810 k( 360) = ( 0.3333333 0.5773503 0.1679940), wk = 0.0026810 k( 361) = ( 0.3333333 0.5773503 0.1791936), wk = 0.0026810 k( 362) = ( 0.3333333 0.5773503 0.1903932), wk = 0.0026810 k( 363) = ( 0.3333333 0.5773503 0.2015928), wk = 0.0026810 k( 364) = ( 0.3333333 0.5773503 0.2127924), wk = 0.0026810 k( 365) = ( 0.3333333 0.5773503 0.2239920), wk = 0.0026810 k( 366) = ( 0.3333333 0.5773503 0.2351916), wk = 0.0026810 k( 367) = ( 0.3333333 0.5773503 0.2463912), wk = 0.0026810 k( 368) = ( 0.3333333 0.5773503 0.2575908), wk = 0.0026810 k( 369) = ( 0.3333333 0.5773503 0.2687904), wk = 0.0026810 k( 370) = ( 0.3333333 0.5773503 0.2799900), wk = 0.0026810 k( 371) = ( 0.3333333 0.5773503 0.2911896), wk = 0.0026810 k( 372) = ( 0.3333333 0.5773503 0.3023893), wk = 0.0026810 k( 373) = ( 0.3333333 0.5773503 0.3135889), wk = 0.0026810 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 2) = ( 0.0098039 0.0000000 0.0000000), wk = 0.0026810 k( 3) = ( 0.0196078 0.0000000 0.0000000), wk = 0.0026810 k( 4) = ( 0.0294118 -0.0000000 0.0000000), wk = 0.0026810 k( 5) = ( 0.0392157 0.0000000 0.0000000), wk = 0.0026810 k( 6) = ( 0.0490196 0.0000000 0.0000000), wk = 0.0026810 k( 7) = ( 0.0588235 -0.0000000 0.0000000), wk = 0.0026810 k( 8) = ( 0.0686275 0.0000000 0.0000000), wk = 0.0026810 k( 9) = ( 0.0784314 0.0000000 0.0000000), wk = 0.0026810 k( 10) = ( 0.0882353 0.0000000 -0.0000000), wk = 0.0026810 k( 11) = ( 0.0980392 0.0000000 0.0000000), wk = 0.0026810 k( 12) = ( 0.1078431 -0.0000000 0.0000000), wk = 0.0026810 k( 13) = ( 0.1176471 -0.0000000 0.0000000), wk = 0.0026810 k( 14) = ( 0.1274510 0.0000000 0.0000000), wk = 0.0026810 k( 15) = ( 0.1372549 0.0000000 0.0000000), wk = 0.0026810 k( 16) = ( 0.1470588 0.0000000 0.0000000), wk = 0.0026810 k( 17) = ( 0.1568627 0.0000000 -0.0000000), wk = 0.0026810 k( 18) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0026810 k( 19) = ( 0.1764706 0.0000000 0.0000000), wk = 0.0026810 k( 20) = ( 0.1862745 0.0000000 0.0000000), wk = 0.0026810 k( 21) = ( 0.1960784 0.0000000 0.0000000), wk = 0.0026810 k( 22) = ( 0.2058823 0.0000000 0.0000000), wk = 0.0026810 k( 23) = ( 0.2156863 -0.0000000 0.0000000), wk = 0.0026810 k( 24) = ( 0.2254902 -0.0000000 0.0000000), wk = 0.0026810 k( 25) = ( 0.2352941 -0.0000000 0.0000000), wk = 0.0026810 k( 26) = ( 0.2450980 -0.0000000 0.0000000), wk = 0.0026810 k( 27) = ( 0.2549020 0.0000000 0.0000000), wk = 0.0026810 k( 28) = ( 0.2647059 0.0000000 0.0000000), wk = 0.0026810 k( 29) = ( 0.2745098 0.0000000 0.0000000), wk = 0.0026810 k( 30) = ( 0.2843137 0.0000000 0.0000000), wk = 0.0026810 k( 31) = ( 0.2941177 0.0000000 0.0000000), wk = 0.0026810 k( 32) = ( 0.3039216 0.0000000 0.0000000), wk = 0.0026810 k( 33) = ( 0.3137255 -0.0000000 0.0000000), wk = 0.0026810 k( 34) = ( 0.3235294 0.0000000 0.0000000), wk = 0.0026810 k( 35) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0026810 k( 36) = ( 0.3431373 0.0000000 0.0000000), wk = 0.0026810 k( 37) = ( 0.3529412 0.0000000 0.0000000), wk = 0.0026810 k( 38) = ( 0.3627451 -0.0000000 0.0000000), wk = 0.0026810 k( 39) = ( 0.3725490 0.0000000 0.0000000), wk = 0.0026810 k( 40) = ( 0.3823529 -0.0000000 0.0000000), wk = 0.0026810 k( 41) = ( 0.3921569 0.0000000 0.0000000), wk = 0.0026810 k( 42) = ( 0.4019608 -0.0000000 0.0000000), wk = 0.0026810 k( 43) = ( 0.4117647 -0.0000000 0.0000000), wk = 0.0026810 k( 44) = ( 0.4215686 0.0000000 0.0000000), wk = 0.0026810 k( 45) = ( 0.4313726 -0.0000000 0.0000000), wk = 0.0026810 k( 46) = ( 0.4411765 -0.0000000 0.0000000), wk = 0.0026810 k( 47) = ( 0.4509804 0.0000000 0.0000000), wk = 0.0026810 k( 48) = ( 0.4607843 -0.0000000 0.0000000), wk = 0.0026810 k( 49) = ( 0.4705882 -0.0000000 0.0000000), wk = 0.0026810 k( 50) = ( 0.4803922 -0.0000000 0.0000000), wk = 0.0026810 k( 51) = ( 0.4901961 -0.0000000 0.0000000), wk = 0.0026810 k( 52) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0026810 k( 53) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0026810 k( 54) = ( 0.4944444 0.0111111 0.0000000), wk = 0.0026810 k( 55) = ( 0.4888889 0.0222222 0.0000000), wk = 0.0026810 k( 56) = ( 0.4833333 0.0333333 -0.0000000), wk = 0.0026810 k( 57) = ( 0.4777778 0.0444444 0.0000000), wk = 0.0026810 k( 58) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0026810 k( 59) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0026810 k( 60) = ( 0.4611111 0.0777778 0.0000000), wk = 0.0026810 k( 61) = ( 0.4555556 0.0888889 0.0000000), wk = 0.0026810 k( 62) = ( 0.4500000 0.1000000 0.0000000), wk = 0.0026810 k( 63) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0026810 k( 64) = ( 0.4388889 0.1222222 0.0000000), wk = 0.0026810 k( 65) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0026810 k( 66) = ( 0.4277778 0.1444444 0.0000000), wk = 0.0026810 k( 67) = ( 0.4222222 0.1555556 0.0000000), wk = 0.0026810 k( 68) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0026810 k( 69) = ( 0.4111111 0.1777778 0.0000000), wk = 0.0026810 k( 70) = ( 0.4055556 0.1888889 0.0000000), wk = 0.0026810 k( 71) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0026810 k( 72) = ( 0.3944444 0.2111111 0.0000000), wk = 0.0026810 k( 73) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0026810 k( 74) = ( 0.3833333 0.2333333 0.0000000), wk = 0.0026810 k( 75) = ( 0.3777778 0.2444444 0.0000000), wk = 0.0026810 k( 76) = ( 0.3722222 0.2555556 0.0000000), wk = 0.0026810 k( 77) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0026810 k( 78) = ( 0.3611111 0.2777778 0.0000000), wk = 0.0026810 k( 79) = ( 0.3555556 0.2888889 0.0000000), wk = 0.0026810 k( 80) = ( 0.3500000 0.3000000 -0.0000000), wk = 0.0026810 k( 81) = ( 0.3444444 0.3111111 0.0000000), wk = 0.0026810 k( 82) = ( 0.3388889 0.3222222 -0.0000000), wk = 0.0026810 k( 83) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0026810 k( 84) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0026810 k( 85) = ( 0.3276836 0.3276836 0.0000000), wk = 0.0026810 k( 86) = ( 0.3220339 0.3220339 0.0000000), wk = 0.0026810 k( 87) = ( 0.3163842 0.3163842 -0.0000000), wk = 0.0026810 k( 88) = ( 0.3107345 0.3107345 -0.0000000), wk = 0.0026810 k( 89) = ( 0.3050848 0.3050848 0.0000000), wk = 0.0026810 k( 90) = ( 0.2994350 0.2994350 0.0000000), wk = 0.0026810 k( 91) = ( 0.2937853 0.2937853 0.0000000), wk = 0.0026810 k( 92) = ( 0.2881356 0.2881356 0.0000000), wk = 0.0026810 k( 93) = ( 0.2824859 0.2824859 0.0000000), wk = 0.0026810 k( 94) = ( 0.2768362 0.2768362 0.0000000), wk = 0.0026810 k( 95) = ( 0.2711864 0.2711864 -0.0000000), wk = 0.0026810 k( 96) = ( 0.2655367 0.2655367 -0.0000000), wk = 0.0026810 k( 97) = ( 0.2598870 0.2598870 0.0000000), wk = 0.0026810 k( 98) = ( 0.2542373 0.2542373 0.0000000), wk = 0.0026810 k( 99) = ( 0.2485876 0.2485876 0.0000000), wk = 0.0026810 k( 100) = ( 0.2429379 0.2429378 0.0000000), wk = 0.0026810 k( 101) = ( 0.2372881 0.2372881 0.0000000), wk = 0.0026810 k( 102) = ( 0.2316384 0.2316384 0.0000000), wk = 0.0026810 k( 103) = ( 0.2259887 0.2259887 0.0000000), wk = 0.0026810 k( 104) = ( 0.2203390 0.2203390 0.0000000), wk = 0.0026810 k( 105) = ( 0.2146893 0.2146893 0.0000000), wk = 0.0026810 k( 106) = ( 0.2090395 0.2090395 -0.0000000), wk = 0.0026810 k( 107) = ( 0.2033898 0.2033898 0.0000000), wk = 0.0026810 k( 108) = ( 0.1977401 0.1977401 0.0000000), wk = 0.0026810 k( 109) = ( 0.1920904 0.1920904 -0.0000000), wk = 0.0026810 k( 110) = ( 0.1864407 0.1864407 0.0000000), wk = 0.0026810 k( 111) = ( 0.1807910 0.1807910 0.0000000), wk = 0.0026810 k( 112) = ( 0.1751412 0.1751412 0.0000000), wk = 0.0026810 k( 113) = ( 0.1694915 0.1694915 0.0000000), wk = 0.0026810 k( 114) = ( 0.1638418 0.1638418 0.0000000), wk = 0.0026810 k( 115) = ( 0.1581921 0.1581921 -0.0000000), wk = 0.0026810 k( 116) = ( 0.1525424 0.1525424 -0.0000000), wk = 0.0026810 k( 117) = ( 0.1468927 0.1468927 -0.0000000), wk = 0.0026810 k( 118) = ( 0.1412429 0.1412429 0.0000000), wk = 0.0026810 k( 119) = ( 0.1355932 0.1355932 -0.0000000), wk = 0.0026810 k( 120) = ( 0.1299435 0.1299435 -0.0000000), wk = 0.0026810 k( 121) = ( 0.1242938 0.1242938 -0.0000000), wk = 0.0026810 k( 122) = ( 0.1186441 0.1186441 0.0000000), wk = 0.0026810 k( 123) = ( 0.1129943 0.1129943 0.0000000), wk = 0.0026810 k( 124) = ( 0.1073446 0.1073446 0.0000000), wk = 0.0026810 k( 125) = ( 0.1016949 0.1016949 0.0000000), wk = 0.0026810 k( 126) = ( 0.0960452 0.0960452 -0.0000000), wk = 0.0026810 k( 127) = ( 0.0903955 0.0903955 0.0000000), wk = 0.0026810 k( 128) = ( 0.0847458 0.0847458 0.0000000), wk = 0.0026810 k( 129) = ( 0.0790961 0.0790961 0.0000000), wk = 0.0026810 k( 130) = ( 0.0734463 0.0734463 -0.0000000), wk = 0.0026810 k( 131) = ( 0.0677966 0.0677966 -0.0000000), wk = 0.0026810 k( 132) = ( 0.0621469 0.0621469 -0.0000000), wk = 0.0026810 k( 133) = ( 0.0564972 0.0564972 -0.0000000), wk = 0.0026810 k( 134) = ( 0.0508475 0.0508475 0.0000000), wk = 0.0026810 k( 135) = ( 0.0451977 0.0451977 0.0000000), wk = 0.0026810 k( 136) = ( 0.0395480 0.0395480 -0.0000000), wk = 0.0026810 k( 137) = ( 0.0338983 0.0338983 0.0000000), wk = 0.0026810 k( 138) = ( 0.0282486 0.0282486 -0.0000000), wk = 0.0026810 k( 139) = ( 0.0225989 0.0225989 0.0000000), wk = 0.0026810 k( 140) = ( 0.0169491 0.0169491 0.0000000), wk = 0.0026810 k( 141) = ( 0.0112994 0.0112994 -0.0000000), wk = 0.0026810 k( 142) = ( 0.0056497 0.0056497 -0.0000000), wk = 0.0026810 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 145) = ( 0.0000000 0.0000000 0.0178571), wk = 0.0026810 k( 146) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0026810 k( 147) = ( 0.0000000 0.0000000 0.0535714), wk = 0.0026810 k( 148) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0026810 k( 149) = ( 0.0000000 0.0000000 0.0892857), wk = 0.0026810 k( 150) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0026810 k( 151) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0026810 k( 152) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0026810 k( 153) = ( 0.0000000 0.0000000 0.1607143), wk = 0.0026810 k( 154) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0026810 k( 155) = ( 0.0000000 0.0000000 0.1964286), wk = 0.0026810 k( 156) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0026810 k( 157) = ( 0.0000000 0.0000000 0.2321429), wk = 0.0026810 k( 158) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0026810 k( 159) = ( 0.0000000 0.0000000 0.2678571), wk = 0.0026810 k( 160) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0026810 k( 161) = ( 0.0000000 0.0000000 0.3035714), wk = 0.0026810 k( 162) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0026810 k( 163) = ( 0.0000000 0.0000000 0.3392857), wk = 0.0026810 k( 164) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0026810 k( 165) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0026810 k( 166) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0026810 k( 167) = ( 0.0000000 0.0000000 0.4107143), wk = 0.0026810 k( 168) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0026810 k( 169) = ( 0.0000000 0.0000000 0.4464286), wk = 0.0026810 k( 170) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0026810 k( 171) = ( 0.0000000 0.0000000 0.4821429), wk = 0.0026810 k( 172) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026810 k( 173) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026810 k( 174) = ( 0.0098039 0.0000000 0.5000000), wk = 0.0026810 k( 175) = ( 0.0196078 0.0000000 0.5000000), wk = 0.0026810 k( 176) = ( 0.0294118 -0.0000000 0.5000000), wk = 0.0026810 k( 177) = ( 0.0392157 0.0000000 0.5000000), wk = 0.0026810 k( 178) = ( 0.0490196 0.0000000 0.5000000), wk = 0.0026810 k( 179) = ( 0.0588235 -0.0000000 0.5000000), wk = 0.0026810 k( 180) = ( 0.0686275 0.0000000 0.5000000), wk = 0.0026810 k( 181) = ( 0.0784314 0.0000000 0.5000000), wk = 0.0026810 k( 182) = ( 0.0882353 0.0000000 0.5000000), wk = 0.0026810 k( 183) = ( 0.0980392 0.0000000 0.5000000), wk = 0.0026810 k( 184) = ( 0.1078431 -0.0000000 0.5000000), wk = 0.0026810 k( 185) = ( 0.1176471 -0.0000000 0.5000000), wk = 0.0026810 k( 186) = ( 0.1274510 0.0000000 0.5000000), wk = 0.0026810 k( 187) = ( 0.1372549 0.0000000 0.5000000), wk = 0.0026810 k( 188) = ( 0.1470588 0.0000000 0.5000000), wk = 0.0026810 k( 189) = ( 0.1568627 0.0000000 0.5000000), wk = 0.0026810 k( 190) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0026810 k( 191) = ( 0.1764706 0.0000000 0.5000000), wk = 0.0026810 k( 192) = ( 0.1862745 0.0000000 0.5000000), wk = 0.0026810 k( 193) = ( 0.1960784 0.0000000 0.5000000), wk = 0.0026810 k( 194) = ( 0.2058823 0.0000000 0.5000000), wk = 0.0026810 k( 195) = ( 0.2156863 -0.0000000 0.5000000), wk = 0.0026810 k( 196) = ( 0.2254902 -0.0000000 0.5000000), wk = 0.0026810 k( 197) = ( 0.2352941 -0.0000000 0.5000000), wk = 0.0026810 k( 198) = ( 0.2450980 -0.0000000 0.5000000), wk = 0.0026810 k( 199) = ( 0.2549020 0.0000000 0.5000000), wk = 0.0026810 k( 200) = ( 0.2647059 0.0000000 0.5000000), wk = 0.0026810 k( 201) = ( 0.2745098 0.0000000 0.5000000), wk = 0.0026810 k( 202) = ( 0.2843137 0.0000000 0.5000000), wk = 0.0026810 k( 203) = ( 0.2941177 0.0000000 0.5000000), wk = 0.0026810 k( 204) = ( 0.3039216 0.0000000 0.5000000), wk = 0.0026810 k( 205) = ( 0.3137255 -0.0000000 0.5000000), wk = 0.0026810 k( 206) = ( 0.3235294 0.0000000 0.5000000), wk = 0.0026810 k( 207) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0026810 k( 208) = ( 0.3431373 0.0000000 0.5000000), wk = 0.0026810 k( 209) = ( 0.3529412 0.0000000 0.5000000), wk = 0.0026810 k( 210) = ( 0.3627451 -0.0000000 0.5000000), wk = 0.0026810 k( 211) = ( 0.3725490 0.0000000 0.5000000), wk = 0.0026810 k( 212) = ( 0.3823529 -0.0000000 0.5000000), wk = 0.0026810 k( 213) = ( 0.3921569 0.0000000 0.5000000), wk = 0.0026810 k( 214) = ( 0.4019608 -0.0000000 0.5000000), wk = 0.0026810 k( 215) = ( 0.4117647 -0.0000000 0.5000000), wk = 0.0026810 k( 216) = ( 0.4215686 0.0000000 0.5000000), wk = 0.0026810 k( 217) = ( 0.4313726 -0.0000000 0.5000000), wk = 0.0026810 k( 218) = ( 0.4411765 -0.0000000 0.5000000), wk = 0.0026810 k( 219) = ( 0.4509804 0.0000000 0.5000000), wk = 0.0026810 k( 220) = ( 0.4607843 -0.0000000 0.5000000), wk = 0.0026810 k( 221) = ( 0.4705882 -0.0000000 0.5000000), wk = 0.0026810 k( 222) = ( 0.4803922 -0.0000000 0.5000000), wk = 0.0026810 k( 223) = ( 0.4901961 -0.0000000 0.5000000), wk = 0.0026810 k( 224) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026810 k( 225) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026810 k( 226) = ( 0.4944444 0.0111111 0.5000000), wk = 0.0026810 k( 227) = ( 0.4888889 0.0222222 0.5000000), wk = 0.0026810 k( 228) = ( 0.4833333 0.0333333 0.5000000), wk = 0.0026810 k( 229) = ( 0.4777778 0.0444444 0.5000000), wk = 0.0026810 k( 230) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0026810 k( 231) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0026810 k( 232) = ( 0.4611111 0.0777778 0.5000000), wk = 0.0026810 k( 233) = ( 0.4555556 0.0888889 0.5000000), wk = 0.0026810 k( 234) = ( 0.4500000 0.1000000 0.5000000), wk = 0.0026810 k( 235) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0026810 k( 236) = ( 0.4388889 0.1222222 0.5000000), wk = 0.0026810 k( 237) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0026810 k( 238) = ( 0.4277778 0.1444444 0.5000000), wk = 0.0026810 k( 239) = ( 0.4222222 0.1555556 0.5000000), wk = 0.0026810 k( 240) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0026810 k( 241) = ( 0.4111111 0.1777778 0.5000000), wk = 0.0026810 k( 242) = ( 0.4055556 0.1888889 0.5000000), wk = 0.0026810 k( 243) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0026810 k( 244) = ( 0.3944444 0.2111111 0.5000000), wk = 0.0026810 k( 245) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0026810 k( 246) = ( 0.3833333 0.2333333 0.5000000), wk = 0.0026810 k( 247) = ( 0.3777778 0.2444444 0.5000000), wk = 0.0026810 k( 248) = ( 0.3722222 0.2555556 0.5000000), wk = 0.0026810 k( 249) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0026810 k( 250) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0026810 k( 251) = ( 0.3555556 0.2888889 0.5000000), wk = 0.0026810 k( 252) = ( 0.3500000 0.3000000 0.5000000), wk = 0.0026810 k( 253) = ( 0.3444444 0.3111111 0.5000000), wk = 0.0026810 k( 254) = ( 0.3388889 0.3222222 0.5000000), wk = 0.0026810 k( 255) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0026810 k( 256) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0026810 k( 257) = ( 0.3276836 0.3276836 0.5000000), wk = 0.0026810 k( 258) = ( 0.3220339 0.3220339 0.5000000), wk = 0.0026810 k( 259) = ( 0.3163842 0.3163842 0.5000000), wk = 0.0026810 k( 260) = ( 0.3107345 0.3107345 0.5000000), wk = 0.0026810 k( 261) = ( 0.3050848 0.3050848 0.5000000), wk = 0.0026810 k( 262) = ( 0.2994350 0.2994350 0.5000000), wk = 0.0026810 k( 263) = ( 0.2937853 0.2937853 0.5000000), wk = 0.0026810 k( 264) = ( 0.2881356 0.2881356 0.5000000), wk = 0.0026810 k( 265) = ( 0.2824859 0.2824859 0.5000000), wk = 0.0026810 k( 266) = ( 0.2768362 0.2768362 0.5000000), wk = 0.0026810 k( 267) = ( 0.2711864 0.2711864 0.5000000), wk = 0.0026810 k( 268) = ( 0.2655367 0.2655367 0.5000000), wk = 0.0026810 k( 269) = ( 0.2598870 0.2598870 0.5000000), wk = 0.0026810 k( 270) = ( 0.2542373 0.2542373 0.5000000), wk = 0.0026810 k( 271) = ( 0.2485876 0.2485876 0.5000000), wk = 0.0026810 k( 272) = ( 0.2429379 0.2429378 0.5000000), wk = 0.0026810 k( 273) = ( 0.2372881 0.2372881 0.5000000), wk = 0.0026810 k( 274) = ( 0.2316384 0.2316384 0.5000000), wk = 0.0026810 k( 275) = ( 0.2259887 0.2259887 0.5000000), wk = 0.0026810 k( 276) = ( 0.2203390 0.2203390 0.5000000), wk = 0.0026810 k( 277) = ( 0.2146893 0.2146893 0.5000000), wk = 0.0026810 k( 278) = ( 0.2090395 0.2090395 0.5000000), wk = 0.0026810 k( 279) = ( 0.2033898 0.2033898 0.5000000), wk = 0.0026810 k( 280) = ( 0.1977401 0.1977401 0.5000000), wk = 0.0026810 k( 281) = ( 0.1920904 0.1920904 0.5000000), wk = 0.0026810 k( 282) = ( 0.1864407 0.1864407 0.5000000), wk = 0.0026810 k( 283) = ( 0.1807910 0.1807910 0.5000000), wk = 0.0026810 k( 284) = ( 0.1751412 0.1751412 0.5000000), wk = 0.0026810 k( 285) = ( 0.1694915 0.1694915 0.5000000), wk = 0.0026810 k( 286) = ( 0.1638418 0.1638418 0.5000000), wk = 0.0026810 k( 287) = ( 0.1581921 0.1581921 0.5000000), wk = 0.0026810 k( 288) = ( 0.1525424 0.1525424 0.5000000), wk = 0.0026810 k( 289) = ( 0.1468927 0.1468927 0.5000000), wk = 0.0026810 k( 290) = ( 0.1412429 0.1412429 0.5000000), wk = 0.0026810 k( 291) = ( 0.1355932 0.1355932 0.5000000), wk = 0.0026810 k( 292) = ( 0.1299435 0.1299435 0.5000000), wk = 0.0026810 k( 293) = ( 0.1242938 0.1242938 0.5000000), wk = 0.0026810 k( 294) = ( 0.1186441 0.1186441 0.5000000), wk = 0.0026810 k( 295) = ( 0.1129943 0.1129943 0.5000000), wk = 0.0026810 k( 296) = ( 0.1073446 0.1073446 0.5000000), wk = 0.0026810 k( 297) = ( 0.1016949 0.1016949 0.5000000), wk = 0.0026810 k( 298) = ( 0.0960452 0.0960452 0.5000000), wk = 0.0026810 k( 299) = ( 0.0903955 0.0903955 0.5000000), wk = 0.0026810 k( 300) = ( 0.0847458 0.0847458 0.5000000), wk = 0.0026810 k( 301) = ( 0.0790961 0.0790961 0.5000000), wk = 0.0026810 k( 302) = ( 0.0734463 0.0734463 0.5000000), wk = 0.0026810 k( 303) = ( 0.0677966 0.0677966 0.5000000), wk = 0.0026810 k( 304) = ( 0.0621469 0.0621469 0.5000000), wk = 0.0026810 k( 305) = ( 0.0564972 0.0564972 0.5000000), wk = 0.0026810 k( 306) = ( 0.0508475 0.0508475 0.5000000), wk = 0.0026810 k( 307) = ( 0.0451977 0.0451977 0.5000000), wk = 0.0026810 k( 308) = ( 0.0395480 0.0395480 0.5000000), wk = 0.0026810 k( 309) = ( 0.0338983 0.0338983 0.5000000), wk = 0.0026810 k( 310) = ( 0.0282486 0.0282486 0.5000000), wk = 0.0026810 k( 311) = ( 0.0225989 0.0225989 0.5000000), wk = 0.0026810 k( 312) = ( 0.0169491 0.0169491 0.5000000), wk = 0.0026810 k( 313) = ( 0.0112994 0.0112994 0.5000000), wk = 0.0026810 k( 314) = ( 0.0056497 0.0056497 0.5000000), wk = 0.0026810 k( 315) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026810 k( 316) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026810 k( 317) = ( 0.5000000 0.0000000 0.4821429), wk = 0.0026810 k( 318) = ( 0.5000000 0.0000000 0.4642857), wk = 0.0026810 k( 319) = ( 0.5000000 0.0000000 0.4464286), wk = 0.0026810 k( 320) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0026810 k( 321) = ( 0.5000000 0.0000000 0.4107143), wk = 0.0026810 k( 322) = ( 0.5000000 0.0000000 0.3928571), wk = 0.0026810 k( 323) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0026810 k( 324) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0026810 k( 325) = ( 0.5000000 0.0000000 0.3392857), wk = 0.0026810 k( 326) = ( 0.5000000 0.0000000 0.3214286), wk = 0.0026810 k( 327) = ( 0.5000000 0.0000000 0.3035714), wk = 0.0026810 k( 328) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0026810 k( 329) = ( 0.5000000 0.0000000 0.2678571), wk = 0.0026810 k( 330) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0026810 k( 331) = ( 0.5000000 0.0000000 0.2321429), wk = 0.0026810 k( 332) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0026810 k( 333) = ( 0.5000000 0.0000000 0.1964286), wk = 0.0026810 k( 334) = ( 0.5000000 0.0000000 0.1785714), wk = 0.0026810 k( 335) = ( 0.5000000 0.0000000 0.1607143), wk = 0.0026810 k( 336) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0026810 k( 337) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0026810 k( 338) = ( 0.5000000 0.0000000 0.1071429), wk = 0.0026810 k( 339) = ( 0.5000000 0.0000000 0.0892857), wk = 0.0026810 k( 340) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0026810 k( 341) = ( 0.5000000 0.0000000 0.0535714), wk = 0.0026810 k( 342) = ( 0.5000000 0.0000000 0.0357143), wk = 0.0026810 k( 343) = ( 0.5000000 0.0000000 0.0178571), wk = 0.0026810 k( 344) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0026810 k( 345) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0026810 k( 346) = ( 0.3333333 0.3333333 0.0178571), wk = 0.0026810 k( 347) = ( 0.3333333 0.3333333 0.0357143), wk = 0.0026810 k( 348) = ( 0.3333333 0.3333333 0.0535714), wk = 0.0026810 k( 349) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0026810 k( 350) = ( 0.3333333 0.3333333 0.0892857), wk = 0.0026810 k( 351) = ( 0.3333333 0.3333333 0.1071429), wk = 0.0026810 k( 352) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0026810 k( 353) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0026810 k( 354) = ( 0.3333333 0.3333333 0.1607143), wk = 0.0026810 k( 355) = ( 0.3333333 0.3333333 0.1785714), wk = 0.0026810 k( 356) = ( 0.3333333 0.3333333 0.1964286), wk = 0.0026810 k( 357) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0026810 k( 358) = ( 0.3333333 0.3333333 0.2321429), wk = 0.0026810 k( 359) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0026810 k( 360) = ( 0.3333333 0.3333333 0.2678571), wk = 0.0026810 k( 361) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0026810 k( 362) = ( 0.3333333 0.3333333 0.3035714), wk = 0.0026810 k( 363) = ( 0.3333333 0.3333333 0.3214286), wk = 0.0026810 k( 364) = ( 0.3333333 0.3333333 0.3392857), wk = 0.0026810 k( 365) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0026810 k( 366) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0026810 k( 367) = ( 0.3333333 0.3333333 0.3928571), wk = 0.0026810 k( 368) = ( 0.3333333 0.3333333 0.4107143), wk = 0.0026810 k( 369) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0026810 k( 370) = ( 0.3333333 0.3333333 0.4464286), wk = 0.0026810 k( 371) = ( 0.3333333 0.3333333 0.4642857), wk = 0.0026810 k( 372) = ( 0.3333333 0.3333333 0.4821429), wk = 0.0026810 k( 373) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0026810 Dense grid: 12647 G-vectors FFT dimensions: ( 25, 25, 45) Smooth grid: 9691 G-vectors FFT dimensions: ( 24, 24, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 72, 24) NL pseudopotentials 0.05 Mb ( 36, 96) Each V/rho on FFT grid 0.02 Mb ( 1250) Each G-vector array 0.00 Mb ( 350) G-vector shells 0.00 Mb ( 181) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 72, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 96, 2, 24) The potential is recalculated from file : ./AlAs.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.3 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 2.9 secs Computing kpt #: 10 total cpu time spent up to now is 3.0 secs Computing kpt #: 11 total cpu time spent up to now is 3.1 secs Computing kpt #: 12 total cpu time spent up to now is 3.3 secs Computing kpt #: 13 total cpu time spent up to now is 3.4 secs Computing kpt #: 14 total cpu time spent up to now is 3.6 secs Computing kpt #: 15 total cpu time spent up to now is 3.8 secs Computing kpt #: 16 total cpu time spent up to now is 3.9 secs Computing kpt #: 17 total cpu time spent up to now is 4.0 secs Computing kpt #: 18 total cpu time spent up to now is 4.2 secs Computing kpt #: 19 total cpu time spent up to now is 4.3 secs Computing kpt #: 20 total cpu time spent up to now is 4.4 secs Computing kpt #: 21 total cpu time spent up to now is 4.4 secs Computing kpt #: 22 total cpu time spent up to now is 4.5 secs Computing kpt #: 23 total cpu time spent up to now is 4.6 secs Computing kpt #: 24 total cpu time spent up to now is 4.7 secs Computing kpt #: 25 total cpu time spent up to now is 4.8 secs Computing kpt #: 26 total cpu time spent up to now is 4.9 secs Computing kpt #: 27 total cpu time spent up to now is 5.0 secs Computing kpt #: 28 total cpu time spent up to now is 5.1 secs Computing kpt #: 29 total cpu time spent up to now is 5.2 secs Computing kpt #: 30 total cpu time spent up to now is 5.2 secs Computing kpt #: 31 total cpu time spent up to now is 5.3 secs Computing kpt #: 32 total cpu time spent up to now is 5.4 secs Computing kpt #: 33 total cpu time spent up to now is 5.5 secs Computing kpt #: 34 total cpu time spent up to now is 5.6 secs Computing kpt #: 35 total cpu time spent up to now is 5.7 secs Computing kpt #: 36 total cpu time spent up to now is 5.7 secs Computing kpt #: 37 total cpu time spent up to now is 5.8 secs Computing kpt #: 38 total cpu time spent up to now is 6.0 secs Computing kpt #: 39 total cpu time spent up to now is 6.0 secs Computing kpt #: 40 total cpu time spent up to now is 6.1 secs Computing kpt #: 41 total cpu time spent up to now is 6.2 secs Computing kpt #: 42 total cpu time spent up to now is 6.3 secs Computing kpt #: 43 total cpu time spent up to now is 6.3 secs Computing kpt #: 44 total cpu time spent up to now is 6.4 secs Computing kpt #: 45 total cpu time spent up to now is 6.5 secs Computing kpt #: 46 total cpu time spent up to now is 6.6 secs Computing kpt #: 47 total cpu time spent up to now is 6.6 secs Computing kpt #: 48 total cpu time spent up to now is 6.7 secs Computing kpt #: 49 total cpu time spent up to now is 6.8 secs Computing kpt #: 50 total cpu time spent up to now is 6.9 secs Computing kpt #: 51 total cpu time spent up to now is 6.9 secs Computing kpt #: 52 total cpu time spent up to now is 7.0 secs Computing kpt #: 53 total cpu time spent up to now is 7.1 secs Computing kpt #: 54 total cpu time spent up to now is 7.1 secs Computing kpt #: 55 total cpu time spent up to now is 7.2 secs Computing kpt #: 56 total cpu time spent up to now is 7.3 secs Computing kpt #: 57 total cpu time spent up to now is 7.4 secs Computing kpt #: 58 total cpu time spent up to now is 7.4 secs Computing kpt #: 59 total cpu time spent up to now is 7.5 secs Computing kpt #: 60 total cpu time spent up to now is 7.6 secs Computing kpt #: 61 total cpu time spent up to now is 7.6 secs Computing kpt #: 62 total cpu time spent up to now is 7.7 secs Computing kpt #: 63 total cpu time spent up to now is 7.8 secs Computing kpt #: 64 total cpu time spent up to now is 7.9 secs Computing kpt #: 65 total cpu time spent up to now is 7.9 secs Computing kpt #: 66 total cpu time spent up to now is 8.0 secs Computing kpt #: 67 total cpu time spent up to now is 8.1 secs Computing kpt #: 68 total cpu time spent up to now is 8.2 secs Computing kpt #: 69 total cpu time spent up to now is 8.2 secs Computing kpt #: 70 total cpu time spent up to now is 8.3 secs Computing kpt #: 71 total cpu time spent up to now is 8.4 secs Computing kpt #: 72 total cpu time spent up to now is 8.5 secs Computing kpt #: 73 total cpu time spent up to now is 8.6 secs Computing kpt #: 74 total cpu time spent up to now is 8.7 secs Computing kpt #: 75 total cpu time spent up to now is 8.8 secs Computing kpt #: 76 total cpu time spent up to now is 8.9 secs Computing kpt #: 77 total cpu time spent up to now is 9.0 secs Computing kpt #: 78 total cpu time spent up to now is 9.2 secs Computing kpt #: 79 total cpu time spent up to now is 9.3 secs Computing kpt #: 80 total cpu time spent up to now is 9.5 secs Computing kpt #: 81 total cpu time spent up to now is 9.6 secs Computing kpt #: 82 total cpu time spent up to now is 9.7 secs Computing kpt #: 83 total cpu time spent up to now is 9.9 secs Computing kpt #: 84 total cpu time spent up to now is 10.0 secs Computing kpt #: 85 total cpu time spent up to now is 10.1 secs Computing kpt #: 86 total cpu time spent up to now is 10.3 secs Computing kpt #: 87 total cpu time spent up to now is 10.4 secs Computing kpt #: 88 total cpu time spent up to now is 10.6 secs Computing kpt #: 89 total cpu time spent up to now is 10.7 secs Computing kpt #: 90 total cpu time spent up to now is 10.8 secs Computing kpt #: 91 total cpu time spent up to now is 10.9 secs Computing kpt #: 92 total cpu time spent up to now is 11.0 secs Computing kpt #: 93 total cpu time spent up to now is 11.2 secs Computing kpt #: 94 total cpu time spent up to now is 11.3 secs Computing kpt #: 95 total cpu time spent up to now is 11.4 secs Computing kpt #: 96 total cpu time spent up to now is 11.5 secs Computing kpt #: 97 total cpu time spent up to now is 11.6 secs Computing kpt #: 98 total cpu time spent up to now is 11.7 secs Computing kpt #: 99 total cpu time spent up to now is 11.8 secs Computing kpt #: 100 total cpu time spent up to now is 11.9 secs Computing kpt #: 101 total cpu time spent up to now is 12.0 secs Computing kpt #: 102 total cpu time spent up to now is 12.1 secs Computing kpt #: 103 total cpu time spent up to now is 12.2 secs Computing kpt #: 104 total cpu time spent up to now is 12.3 secs Computing kpt #: 105 total cpu time spent up to now is 12.4 secs Computing kpt #: 106 total cpu time spent up to now is 12.5 secs Computing kpt #: 107 total cpu time spent up to now is 12.6 secs Computing kpt #: 108 total cpu time spent up to now is 12.7 secs Computing kpt #: 109 total cpu time spent up to now is 12.8 secs Computing kpt #: 110 total cpu time spent up to now is 12.9 secs Computing kpt #: 111 total cpu time spent up to now is 13.0 secs Computing kpt #: 112 total cpu time spent up to now is 13.1 secs Computing kpt #: 113 total cpu time spent up to now is 13.2 secs Computing kpt #: 114 total cpu time spent up to now is 13.3 secs Computing kpt #: 115 total cpu time spent up to now is 13.4 secs Computing kpt #: 116 total cpu time spent up to now is 13.5 secs Computing kpt #: 117 total cpu time spent up to now is 13.6 secs Computing kpt #: 118 total cpu time spent up to now is 13.7 secs Computing kpt #: 119 total cpu time spent up to now is 13.9 secs Computing kpt #: 120 total cpu time spent up to now is 14.0 secs Computing kpt #: 121 total cpu time spent up to now is 14.1 secs Computing kpt #: 122 total cpu time spent up to now is 14.2 secs Computing kpt #: 123 total cpu time spent up to now is 14.3 secs Computing kpt #: 124 total cpu time spent up to now is 14.4 secs Computing kpt #: 125 total cpu time spent up to now is 14.5 secs Computing kpt #: 126 total cpu time spent up to now is 14.6 secs Computing kpt #: 127 total cpu time spent up to now is 14.8 secs Computing kpt #: 128 total cpu time spent up to now is 15.0 secs Computing kpt #: 129 total cpu time spent up to now is 15.2 secs Computing kpt #: 130 total cpu time spent up to now is 15.3 secs Computing kpt #: 131 total cpu time spent up to now is 15.5 secs Computing kpt #: 132 total cpu time spent up to now is 15.6 secs Computing kpt #: 133 total cpu time spent up to now is 15.8 secs Computing kpt #: 134 total cpu time spent up to now is 15.9 secs Computing kpt #: 135 total cpu time spent up to now is 16.1 secs Computing kpt #: 136 total cpu time spent up to now is 16.3 secs Computing kpt #: 137 total cpu time spent up to now is 16.5 secs Computing kpt #: 138 total cpu time spent up to now is 16.7 secs Computing kpt #: 139 total cpu time spent up to now is 16.9 secs Computing kpt #: 140 total cpu time spent up to now is 17.1 secs Computing kpt #: 141 total cpu time spent up to now is 17.2 secs Computing kpt #: 142 total cpu time spent up to now is 17.4 secs Computing kpt #: 143 total cpu time spent up to now is 17.6 secs Computing kpt #: 144 total cpu time spent up to now is 17.8 secs Computing kpt #: 145 total cpu time spent up to now is 18.0 secs Computing kpt #: 146 total cpu time spent up to now is 18.2 secs Computing kpt #: 147 total cpu time spent up to now is 18.4 secs Computing kpt #: 148 total cpu time spent up to now is 18.6 secs Computing kpt #: 149 total cpu time spent up to now is 18.8 secs Computing kpt #: 150 total cpu time spent up to now is 19.0 secs Computing kpt #: 151 total cpu time spent up to now is 19.1 secs Computing kpt #: 152 total cpu time spent up to now is 19.3 secs Computing kpt #: 153 total cpu time spent up to now is 19.4 secs Computing kpt #: 154 total cpu time spent up to now is 19.6 secs Computing kpt #: 155 total cpu time spent up to now is 19.7 secs Computing kpt #: 156 total cpu time spent up to now is 19.8 secs Computing kpt #: 157 total cpu time spent up to now is 20.0 secs Computing kpt #: 158 total cpu time spent up to now is 20.1 secs Computing kpt #: 159 total cpu time spent up to now is 20.2 secs Computing kpt #: 160 total cpu time spent up to now is 20.4 secs Computing kpt #: 161 total cpu time spent up to now is 20.5 secs Computing kpt #: 162 total cpu time spent up to now is 20.6 secs Computing kpt #: 163 total cpu time spent up to now is 20.7 secs Computing kpt #: 164 total cpu time spent up to now is 20.9 secs Computing kpt #: 165 total cpu time spent up to now is 21.0 secs Computing kpt #: 166 total cpu time spent up to now is 21.1 secs Computing kpt #: 167 total cpu time spent up to now is 21.2 secs Computing kpt #: 168 total cpu time spent up to now is 21.3 secs Computing kpt #: 169 total cpu time spent up to now is 21.5 secs Computing kpt #: 170 total cpu time spent up to now is 21.6 secs Computing kpt #: 171 total cpu time spent up to now is 21.7 secs Computing kpt #: 172 total cpu time spent up to now is 21.8 secs Computing kpt #: 173 total cpu time spent up to now is 21.9 secs Computing kpt #: 174 total cpu time spent up to now is 22.0 secs Computing kpt #: 175 total cpu time spent up to now is 22.1 secs Computing kpt #: 176 total cpu time spent up to now is 22.3 secs Computing kpt #: 177 total cpu time spent up to now is 22.4 secs Computing kpt #: 178 total cpu time spent up to now is 22.5 secs Computing kpt #: 179 total cpu time spent up to now is 22.6 secs Computing kpt #: 180 total cpu time spent up to now is 22.7 secs Computing kpt #: 181 total cpu time spent up to now is 22.8 secs Computing kpt #: 182 total cpu time spent up to now is 22.9 secs Computing kpt #: 183 total cpu time spent up to now is 23.1 secs Computing kpt #: 184 total cpu time spent up to now is 23.2 secs Computing kpt #: 185 total cpu time spent up to now is 23.3 secs Computing kpt #: 186 total cpu time spent up to now is 23.4 secs Computing kpt #: 187 total cpu time spent up to now is 23.5 secs Computing kpt #: 188 total cpu time spent up to now is 23.6 secs Computing kpt #: 189 total cpu time spent up to now is 23.8 secs Computing kpt #: 190 total cpu time spent up to now is 23.9 secs Computing kpt #: 191 total cpu time spent up to now is 24.1 secs Computing kpt #: 192 total cpu time spent up to now is 24.2 secs Computing kpt #: 193 total cpu time spent up to now is 24.3 secs Computing kpt #: 194 total cpu time spent up to now is 24.4 secs Computing kpt #: 195 total cpu time spent up to now is 24.6 secs Computing kpt #: 196 total cpu time spent up to now is 24.7 secs Computing kpt #: 197 total cpu time spent up to now is 24.8 secs Computing kpt #: 198 total cpu time spent up to now is 24.9 secs Computing kpt #: 199 total cpu time spent up to now is 25.0 secs Computing kpt #: 200 total cpu time spent up to now is 25.1 secs Computing kpt #: 201 total cpu time spent up to now is 25.3 secs Computing kpt #: 202 total cpu time spent up to now is 25.4 secs Computing kpt #: 203 total cpu time spent up to now is 25.5 secs Computing kpt #: 204 total cpu time spent up to now is 25.6 secs Computing kpt #: 205 total cpu time spent up to now is 25.7 secs Computing kpt #: 206 total cpu time spent up to now is 25.8 secs Computing kpt #: 207 total cpu time spent up to now is 25.9 secs Computing kpt #: 208 total cpu time spent up to now is 26.0 secs Computing kpt #: 209 total cpu time spent up to now is 26.0 secs Computing kpt #: 210 total cpu time spent up to now is 26.1 secs Computing kpt #: 211 total cpu time spent up to now is 26.2 secs Computing kpt #: 212 total cpu time spent up to now is 26.3 secs Computing kpt #: 213 total cpu time spent up to now is 26.4 secs Computing kpt #: 214 total cpu time spent up to now is 26.5 secs Computing kpt #: 215 total cpu time spent up to now is 26.6 secs Computing kpt #: 216 total cpu time spent up to now is 26.6 secs Computing kpt #: 217 total cpu time spent up to now is 26.7 secs Computing kpt #: 218 total cpu time spent up to now is 26.8 secs Computing kpt #: 219 total cpu time spent up to now is 26.9 secs Computing kpt #: 220 total cpu time spent up to now is 27.0 secs Computing kpt #: 221 total cpu time spent up to now is 27.1 secs Computing kpt #: 222 total cpu time spent up to now is 27.1 secs Computing kpt #: 223 total cpu time spent up to now is 27.2 secs Computing kpt #: 224 total cpu time spent up to now is 27.3 secs Computing kpt #: 225 total cpu time spent up to now is 27.4 secs Computing kpt #: 226 total cpu time spent up to now is 27.5 secs Computing kpt #: 227 total cpu time spent up to now is 27.6 secs Computing kpt #: 228 total cpu time spent up to now is 27.7 secs Computing kpt #: 229 total cpu time spent up to now is 27.7 secs Computing kpt #: 230 total cpu time spent up to now is 27.8 secs Computing kpt #: 231 total cpu time spent up to now is 27.9 secs Computing kpt #: 232 total cpu time spent up to now is 28.0 secs Computing kpt #: 233 total cpu time spent up to now is 28.1 secs Computing kpt #: 234 total cpu time spent up to now is 28.2 secs Computing kpt #: 235 total cpu time spent up to now is 28.4 secs Computing kpt #: 236 total cpu time spent up to now is 28.5 secs Computing kpt #: 237 total cpu time spent up to now is 28.6 secs Computing kpt #: 238 total cpu time spent up to now is 28.7 secs Computing kpt #: 239 total cpu time spent up to now is 28.8 secs Computing kpt #: 240 total cpu time spent up to now is 28.9 secs Computing kpt #: 241 total cpu time spent up to now is 29.0 secs Computing kpt #: 242 total cpu time spent up to now is 29.1 secs Computing kpt #: 243 total cpu time spent up to now is 29.2 secs Computing kpt #: 244 total cpu time spent up to now is 29.3 secs Computing kpt #: 245 total cpu time spent up to now is 29.4 secs Computing kpt #: 246 total cpu time spent up to now is 29.5 secs Computing kpt #: 247 total cpu time spent up to now is 29.6 secs Computing kpt #: 248 total cpu time spent up to now is 29.7 secs Computing kpt #: 249 total cpu time spent up to now is 29.7 secs Computing kpt #: 250 total cpu time spent up to now is 29.8 secs Computing kpt #: 251 total cpu time spent up to now is 29.9 secs Computing kpt #: 252 total cpu time spent up to now is 30.0 secs Computing kpt #: 253 total cpu time spent up to now is 30.1 secs Computing kpt #: 254 total cpu time spent up to now is 30.2 secs Computing kpt #: 255 total cpu time spent up to now is 30.2 secs Computing kpt #: 256 total cpu time spent up to now is 30.3 secs Computing kpt #: 257 total cpu time spent up to now is 30.4 secs Computing kpt #: 258 total cpu time spent up to now is 30.5 secs Computing kpt #: 259 total cpu time spent up to now is 30.5 secs Computing kpt #: 260 total cpu time spent up to now is 30.6 secs Computing kpt #: 261 total cpu time spent up to now is 30.7 secs Computing kpt #: 262 total cpu time spent up to now is 30.8 secs Computing kpt #: 263 total cpu time spent up to now is 30.9 secs Computing kpt #: 264 total cpu time spent up to now is 31.0 secs Computing kpt #: 265 total cpu time spent up to now is 31.1 secs Computing kpt #: 266 total cpu time spent up to now is 31.1 secs Computing kpt #: 267 total cpu time spent up to now is 31.2 secs Computing kpt #: 268 total cpu time spent up to now is 31.3 secs Computing kpt #: 269 total cpu time spent up to now is 31.4 secs Computing kpt #: 270 total cpu time spent up to now is 31.5 secs Computing kpt #: 271 total cpu time spent up to now is 31.6 secs Computing kpt #: 272 total cpu time spent up to now is 31.7 secs Computing kpt #: 273 total cpu time spent up to now is 31.8 secs Computing kpt #: 274 total cpu time spent up to now is 31.9 secs Computing kpt #: 275 total cpu time spent up to now is 32.0 secs Computing kpt #: 276 total cpu time spent up to now is 32.1 secs Computing kpt #: 277 total cpu time spent up to now is 32.2 secs Computing kpt #: 278 total cpu time spent up to now is 32.3 secs Computing kpt #: 279 total cpu time spent up to now is 32.4 secs Computing kpt #: 280 total cpu time spent up to now is 32.5 secs Computing kpt #: 281 total cpu time spent up to now is 32.6 secs Computing kpt #: 282 total cpu time spent up to now is 32.7 secs Computing kpt #: 283 total cpu time spent up to now is 32.8 secs Computing kpt #: 284 total cpu time spent up to now is 32.9 secs Computing kpt #: 285 total cpu time spent up to now is 33.0 secs Computing kpt #: 286 total cpu time spent up to now is 33.2 secs Computing kpt #: 287 total cpu time spent up to now is 33.3 secs Computing kpt #: 288 total cpu time spent up to now is 33.4 secs Computing kpt #: 289 total cpu time spent up to now is 33.5 secs Computing kpt #: 290 total cpu time spent up to now is 33.6 secs Computing kpt #: 291 total cpu time spent up to now is 33.7 secs Computing kpt #: 292 total cpu time spent up to now is 33.8 secs Computing kpt #: 293 total cpu time spent up to now is 33.9 secs Computing kpt #: 294 total cpu time spent up to now is 34.0 secs Computing kpt #: 295 total cpu time spent up to now is 34.1 secs Computing kpt #: 296 total cpu time spent up to now is 34.2 secs Computing kpt #: 297 total cpu time spent up to now is 34.3 secs Computing kpt #: 298 total cpu time spent up to now is 34.4 secs Computing kpt #: 299 total cpu time spent up to now is 34.5 secs Computing kpt #: 300 total cpu time spent up to now is 34.6 secs Computing kpt #: 301 total cpu time spent up to now is 34.7 secs Computing kpt #: 302 total cpu time spent up to now is 34.8 secs Computing kpt #: 303 total cpu time spent up to now is 34.9 secs Computing kpt #: 304 total cpu time spent up to now is 35.0 secs Computing kpt #: 305 total cpu time spent up to now is 35.1 secs Computing kpt #: 306 total cpu time spent up to now is 35.2 secs Computing kpt #: 307 total cpu time spent up to now is 35.4 secs Computing kpt #: 308 total cpu time spent up to now is 35.5 secs Computing kpt #: 309 total cpu time spent up to now is 35.6 secs Computing kpt #: 310 total cpu time spent up to now is 35.7 secs Computing kpt #: 311 total cpu time spent up to now is 35.8 secs Computing kpt #: 312 total cpu time spent up to now is 35.9 secs Computing kpt #: 313 total cpu time spent up to now is 36.0 secs Computing kpt #: 314 total cpu time spent up to now is 36.1 secs Computing kpt #: 315 total cpu time spent up to now is 36.3 secs Computing kpt #: 316 total cpu time spent up to now is 36.4 secs Computing kpt #: 317 total cpu time spent up to now is 36.4 secs Computing kpt #: 318 total cpu time spent up to now is 36.5 secs Computing kpt #: 319 total cpu time spent up to now is 36.6 secs Computing kpt #: 320 total cpu time spent up to now is 36.7 secs Computing kpt #: 321 total cpu time spent up to now is 36.8 secs Computing kpt #: 322 total cpu time spent up to now is 36.9 secs Computing kpt #: 323 total cpu time spent up to now is 37.0 secs Computing kpt #: 324 total cpu time spent up to now is 37.1 secs Computing kpt #: 325 total cpu time spent up to now is 37.1 secs Computing kpt #: 326 total cpu time spent up to now is 37.2 secs Computing kpt #: 327 total cpu time spent up to now is 37.3 secs Computing kpt #: 328 total cpu time spent up to now is 37.4 secs Computing kpt #: 329 total cpu time spent up to now is 37.5 secs Computing kpt #: 330 total cpu time spent up to now is 37.6 secs Computing kpt #: 331 total cpu time spent up to now is 37.7 secs Computing kpt #: 332 total cpu time spent up to now is 37.8 secs Computing kpt #: 333 total cpu time spent up to now is 37.9 secs Computing kpt #: 334 total cpu time spent up to now is 38.0 secs Computing kpt #: 335 total cpu time spent up to now is 38.1 secs Computing kpt #: 336 total cpu time spent up to now is 38.2 secs Computing kpt #: 337 total cpu time spent up to now is 38.2 secs Computing kpt #: 338 total cpu time spent up to now is 38.3 secs Computing kpt #: 339 total cpu time spent up to now is 38.4 secs Computing kpt #: 340 total cpu time spent up to now is 38.5 secs Computing kpt #: 341 total cpu time spent up to now is 38.6 secs Computing kpt #: 342 total cpu time spent up to now is 38.6 secs Computing kpt #: 343 total cpu time spent up to now is 38.7 secs Computing kpt #: 344 total cpu time spent up to now is 38.8 secs Computing kpt #: 345 total cpu time spent up to now is 38.9 secs Computing kpt #: 346 total cpu time spent up to now is 39.1 secs Computing kpt #: 347 total cpu time spent up to now is 39.2 secs Computing kpt #: 348 total cpu time spent up to now is 39.3 secs Computing kpt #: 349 total cpu time spent up to now is 39.4 secs Computing kpt #: 350 total cpu time spent up to now is 39.5 secs Computing kpt #: 351 total cpu time spent up to now is 39.6 secs Computing kpt #: 352 total cpu time spent up to now is 39.8 secs Computing kpt #: 353 total cpu time spent up to now is 39.9 secs Computing kpt #: 354 total cpu time spent up to now is 40.0 secs Computing kpt #: 355 total cpu time spent up to now is 40.1 secs Computing kpt #: 356 total cpu time spent up to now is 40.3 secs Computing kpt #: 357 total cpu time spent up to now is 40.4 secs Computing kpt #: 358 total cpu time spent up to now is 40.5 secs Computing kpt #: 359 total cpu time spent up to now is 40.6 secs Computing kpt #: 360 total cpu time spent up to now is 40.7 secs Computing kpt #: 361 total cpu time spent up to now is 40.8 secs Computing kpt #: 362 total cpu time spent up to now is 40.8 secs Computing kpt #: 363 total cpu time spent up to now is 40.9 secs Computing kpt #: 364 total cpu time spent up to now is 41.0 secs Computing kpt #: 365 total cpu time spent up to now is 41.1 secs Computing kpt #: 366 total cpu time spent up to now is 41.2 secs Computing kpt #: 367 total cpu time spent up to now is 41.3 secs Computing kpt #: 368 total cpu time spent up to now is 41.3 secs Computing kpt #: 369 total cpu time spent up to now is 41.4 secs Computing kpt #: 370 total cpu time spent up to now is 41.5 secs Computing kpt #: 371 total cpu time spent up to now is 41.6 secs Computing kpt #: 372 total cpu time spent up to now is 41.6 secs Computing kpt #: 373 total cpu time spent up to now is 41.7 secs ethr = 6.25E-08, avg # of iterations = 16.4 total cpu time spent up to now is 41.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1201 PWs) bands (ev): -5.0364 -5.0364 -2.2102 -2.2102 1.3169 1.3169 8.5886 8.5886 8.7972 8.7972 8.8608 8.8608 9.0605 9.0605 10.0535 10.0535 11.6200 11.6200 12.0042 12.0042 14.5171 14.5171 14.6432 14.6432 k = 0.0098 0.0057-0.0000 ( 1189 PWs) bands (ev): -5.0351 -5.0351 -2.2092 -2.2092 1.3183 1.3183 8.5707 8.5707 8.7448 8.7448 8.8973 8.8973 9.0626 9.0626 10.0523 10.0523 11.6362 11.6362 12.0165 12.0165 14.4888 14.4888 14.6562 14.6562 k = 0.0196 0.0113-0.0000 ( 1193 PWs) bands (ev): -5.0311 -5.0311 -2.2063 -2.2063 1.3226 1.3226 8.5178 8.5178 8.6592 8.6592 8.9342 8.9342 9.0714 9.0714 10.0488 10.0488 11.6837 11.6837 12.0528 12.0528 14.4273 14.4273 14.6701 14.6701 k = 0.0294 0.0170-0.0000 ( 1191 PWs) bands (ev): -5.0245 -5.0245 -2.2015 -2.2015 1.3297 1.3297 8.4280 8.4280 8.5699 8.5699 8.9395 8.9395 9.0951 9.0951 10.0431 10.0431 11.7588 11.7588 12.1117 12.1117 14.3521 14.3521 14.6721 14.6721 k = 0.0392 0.0226-0.0000 ( 1189 PWs) bands (ev): -5.0153 -5.0153 -2.1947 -2.1947 1.3397 1.3397 8.3026 8.3026 8.4864 8.4864 8.9090 8.9090 9.1339 9.1339 10.0350 10.0350 11.8563 11.8563 12.1911 12.1911 14.2692 14.2692 14.6685 14.6685 k = 0.0490 0.0283-0.0000 ( 1189 PWs) bands (ev): -5.0034 -5.0034 -2.1860 -2.1860 1.3526 1.3526 8.1514 8.1514 8.4064 8.4064 8.8516 8.8516 9.1780 9.1780 10.0247 10.0247 11.9698 11.9698 12.2883 12.2883 14.1819 14.1819 14.6644 14.6644 k = 0.0588 0.0340-0.0000 ( 1189 PWs) bands (ev): -4.9890 -4.9890 -2.1755 -2.1755 1.3683 1.3683 7.9834 7.9834 8.3269 8.3269 8.7741 8.7741 9.2219 9.2219 10.0121 10.0121 12.0926 12.0926 12.4005 12.4005 14.0932 14.0932 14.6772 14.6772 k = 0.0686 0.0396-0.0000 ( 1193 PWs) bands (ev): -4.9719 -4.9719 -2.1630 -2.1630 1.3868 1.3868 7.8038 7.8038 8.2468 8.2468 8.6810 8.6810 9.2631 9.2631 9.9968 9.9968 12.2187 12.2187 12.5235 12.5235 14.0071 14.0071 14.5153 14.5153 k = 0.0784 0.0453-0.0000 ( 1191 PWs) bands (ev): -4.9521 -4.9521 -2.1488 -2.1488 1.4082 1.4082 7.6161 7.6161 8.1658 8.1658 8.5755 8.5755 9.3004 9.3004 9.9788 9.9788 12.3429 12.3429 12.6504 12.6504 13.9300 13.9300 14.3475 14.3475 k = 0.0882 0.0509-0.0000 ( 1191 PWs) bands (ev): -4.9298 -4.9298 -2.1327 -2.1327 1.4324 1.4324 7.4227 7.4227 8.0841 8.0841 8.4604 8.4604 9.3331 9.3331 9.9578 9.9578 12.4611 12.4611 12.7706 12.7706 13.8719 13.8719 14.1766 14.1766 k = 0.0980 0.0566-0.0000 ( 1187 PWs) bands (ev): -4.9049 -4.9049 -2.1148 -2.1148 1.4594 1.4594 7.2253 7.2253 8.0017 8.0017 8.3378 8.3378 9.3608 9.3608 9.9333 9.9333 12.5684 12.5684 12.8693 12.8693 13.8475 13.8475 14.0051 14.0051 k = 0.1078 0.0623-0.0000 ( 1185 PWs) bands (ev): -4.8774 -4.8774 -2.0953 -2.0953 1.4893 1.4893 7.0251 7.0251 7.9184 7.9184 8.2098 8.2098 9.3831 9.3831 9.9051 9.9051 12.6570 12.6570 12.9340 12.9340 13.8309 13.8309 13.8760 13.8760 k = 0.1176 0.0679-0.0000 ( 1185 PWs) bands (ev): -4.8473 -4.8473 -2.0740 -2.0740 1.5220 1.5220 6.8233 6.8233 7.8339 7.8339 8.0784 8.0784 9.4001 9.4001 9.8727 9.8727 12.7111 12.7111 12.9714 12.9714 13.6637 13.6637 13.9541 13.9541 k = 0.1275 0.0736-0.0000 ( 1181 PWs) bands (ev): -4.8146 -4.8146 -2.0511 -2.0511 1.5576 1.5576 6.6207 6.6207 7.7468 7.7468 7.9460 7.9460 9.4116 9.4116 9.8359 9.8359 12.7111 12.7111 13.0080 13.0080 13.4981 13.4981 14.0775 14.0775 k = 0.1373 0.0792-0.0000 ( 1182 PWs) bands (ev): -4.7794 -4.7794 -2.0266 -2.0266 1.5959 1.5959 6.4180 6.4180 7.6544 7.6544 7.8167 7.8167 9.4175 9.4175 9.7942 9.7942 12.6598 12.6598 13.0535 13.0535 13.3371 13.3371 14.2250 14.2250 k = 0.1471 0.0849-0.0000 ( 1182 PWs) bands (ev): -4.7416 -4.7416 -2.0007 -2.0007 1.6371 1.6371 6.2157 6.2157 7.5510 7.5510 7.6968 7.6968 9.4178 9.4178 9.7474 9.7474 12.5775 12.5775 13.0968 13.0968 13.1830 13.1830 14.1454 14.1454 k = 0.1569 0.0906-0.0000 ( 1182 PWs) bands (ev): -4.7013 -4.7013 -1.9733 -1.9733 1.6810 1.6810 6.0143 6.0143 7.4315 7.4315 7.5921 7.5921 9.4122 9.4122 9.6957 9.6957 12.4789 12.4789 13.0293 13.0293 13.1370 13.1370 14.0597 14.0597 k = 0.1667 0.0962-0.0000 ( 1188 PWs) bands (ev): -4.6586 -4.6586 -1.9446 -1.9446 1.7277 1.7277 5.8142 5.8142 7.2982 7.2982 7.5010 7.5010 9.4000 9.4000 9.6395 9.6395 12.3718 12.3718 12.8880 12.8880 13.1598 13.1598 13.9757 13.9757 k = 0.1765 0.1019-0.0000 ( 1188 PWs) bands (ev): -4.6133 -4.6133 -1.9147 -1.9147 1.7773 1.7773 5.6159 5.6159 7.1570 7.1570 7.4183 7.4183 9.3797 9.3797 9.5803 9.5803 12.2607 12.2607 12.7536 12.7536 13.1710 13.1710 13.8938 13.8938 k = 0.1863 0.1075-0.0000 ( 1192 PWs) bands (ev): -4.5655 -4.5655 -1.8837 -1.8837 1.8295 1.8295 5.4196 5.4196 7.0116 7.0116 7.3405 7.3405 9.3479 9.3479 9.5215 9.5215 12.1478 12.1478 12.6273 12.6273 13.1710 13.1710 13.8138 13.8138 k = 0.1961 0.1132-0.0000 ( 1196 PWs) bands (ev): -4.5154 -4.5154 -1.8517 -1.8517 1.8846 1.8846 5.2256 5.2256 6.8640 6.8640 7.2661 7.2661 9.2994 9.2994 9.4687 9.4687 12.0349 12.0349 12.5095 12.5095 13.1611 13.1611 13.7359 13.7359 k = 0.2059 0.1189-0.0000 ( 1196 PWs) bands (ev): -4.4628 -4.4628 -1.8188 -1.8188 1.9424 1.9424 5.0344 5.0344 6.7154 6.7154 7.1943 7.1943 9.2312 9.2312 9.4252 9.4252 11.9230 11.9230 12.4005 12.4005 13.1432 13.1432 13.6603 13.6603 k = 0.2157 0.1245-0.0000 ( 1194 PWs) bands (ev): -4.4078 -4.4078 -1.7853 -1.7853 2.0029 2.0029 4.8461 4.8461 6.5663 6.5663 7.1249 7.1249 9.1455 9.1455 9.3891 9.3891 11.8129 11.8129 12.3001 12.3001 13.1191 13.1191 13.5869 13.5869 k = 0.2255 0.1302-0.0000 ( 1194 PWs) bands (ev): -4.3505 -4.3505 -1.7513 -1.7513 2.0661 2.0661 4.6611 4.6611 6.4173 6.4173 7.0577 7.0577 9.0466 9.0466 9.3569 9.3569 11.7049 11.7049 12.2084 12.2084 13.0900 13.0900 13.5157 13.5157 k = 0.2353 0.1358-0.0000 ( 1202 PWs) bands (ev): -4.2909 -4.2909 -1.7169 -1.7169 2.1320 2.1320 4.4796 4.4796 6.2686 6.2686 6.9926 6.9926 8.9375 8.9375 9.3261 9.3261 11.5996 11.5996 12.1247 12.1247 13.0572 13.0572 13.4467 13.4467 k = 0.2451 0.1415-0.0000 ( 1202 PWs) bands (ev): -4.2290 -4.2290 -1.6825 -1.6825 2.2006 2.2006 4.3019 4.3019 6.1206 6.1206 6.9297 6.9297 8.8202 8.8202 9.2959 9.2959 11.4973 11.4973 12.0491 12.0491 13.0218 13.0218 13.3801 13.3801 k = 0.2549 0.1472-0.0000 ( 1206 PWs) bands (ev): -4.1648 -4.1648 -1.6483 -1.6483 2.2719 2.2719 4.1285 4.1285 5.9736 5.9736 6.8689 6.8689 8.6960 8.6960 9.2656 9.2656 11.3981 11.3981 11.9809 11.9809 12.9846 12.9846 13.3160 13.3160 k = 0.2647 0.1528-0.0000 ( 1206 PWs) bands (ev): -4.0985 -4.0985 -1.6145 -1.6145 2.3457 2.3457 3.9595 3.9595 5.8277 5.8277 6.8103 6.8103 8.5658 8.5658 9.2354 9.2354 11.3025 11.3025 11.9196 11.9196 12.9463 12.9463 13.2542 13.2542 k = 0.2745 0.1585-0.0000 ( 1210 PWs) bands (ev): -4.0301 -4.0301 -1.5815 -1.5815 2.4222 2.4222 3.7953 3.7953 5.6832 5.6832 6.7538 6.7538 8.4306 8.4306 9.2050 9.2050 11.2100 11.2100 11.8645 11.8645 12.9074 12.9074 13.1948 13.1948 k = 0.2843 0.1641-0.0000 ( 1210 PWs) bands (ev): -3.9596 -3.9596 -1.5495 -1.5495 2.5012 2.5012 3.6364 3.6364 5.5404 5.5404 6.6995 6.6995 8.2912 8.2912 9.1748 9.1748 11.1214 11.1214 11.8151 11.8151 12.8685 12.8685 13.1379 13.1379 k = 0.2941 0.1698-0.0000 ( 1210 PWs) bands (ev): -3.8871 -3.8871 -1.5191 -1.5191 2.5827 2.5827 3.4831 3.4831 5.3994 5.3994 6.6474 6.6474 8.1484 8.1484 9.1448 9.1448 11.0365 11.0365 11.7710 11.7710 12.8298 12.8298 13.0834 13.0834 k = 0.3039 0.1755-0.0000 ( 1210 PWs) bands (ev): -3.8127 -3.8127 -1.4906 -1.4906 2.6666 2.6666 3.3359 3.3359 5.2605 5.2605 6.5976 6.5976 8.0027 8.0027 9.1152 9.1152 10.9555 10.9555 11.7313 11.7313 12.7918 12.7918 13.0314 13.0314 k = 0.3137 0.1811-0.0000 ( 1210 PWs) bands (ev): -3.7364 -3.7364 -1.4645 -1.4645 2.7526 2.7526 3.1956 3.1956 5.1239 5.1239 6.5500 6.5500 7.8548 7.8548 9.0861 9.0861 10.8782 10.8782 11.6958 11.6958 12.7546 12.7546 12.9819 12.9819 k = 0.3235 0.1868-0.0000 ( 1206 PWs) bands (ev): -3.6584 -3.6584 -1.4412 -1.4412 2.8395 2.8395 3.0635 3.0635 4.9899 4.9899 6.5048 6.5048 7.7054 7.7054 9.0577 9.0577 10.8049 10.8049 11.6640 11.6640 12.7184 12.7184 12.9349 12.9349 k = 0.3333 0.1925-0.0000 ( 1206 PWs) bands (ev): -3.5788 -3.5788 -1.4212 -1.4212 2.9026 2.9026 2.9650 2.9650 4.8587 4.8587 6.4618 6.4618 7.5548 7.5548 9.0302 9.0302 10.7355 10.7355 11.6354 11.6354 12.6836 12.6836 12.8904 12.8904 k = 0.3431 0.1981-0.0000 ( 1206 PWs) bands (ev): -3.4977 -3.4977 -1.4051 -1.4051 2.8086 2.8086 3.0337 3.0337 4.7307 4.7307 6.4211 6.4211 7.4037 7.4037 9.0036 9.0036 10.6699 10.6699 11.6098 11.6098 12.6501 12.6501 12.8484 12.8484 k = 0.3529 0.2038-0.0000 ( 1208 PWs) bands (ev): -3.4152 -3.4152 -1.3934 -1.3934 2.6998 2.6998 3.1276 3.1276 4.6062 4.6062 6.3828 6.3828 7.2523 7.2523 8.9780 8.9780 10.6082 10.6082 11.5866 11.5866 12.6182 12.6182 12.8089 12.8089 k = 0.3627 0.2094-0.0000 ( 1206 PWs) bands (ev): -3.3315 -3.3315 -1.3866 -1.3866 2.5983 2.5983 3.2250 3.2250 4.4855 4.4855 6.3468 6.3468 7.1013 7.1013 8.9537 8.9537 10.5506 10.5506 11.5659 11.5659 12.5880 12.5880 12.7720 12.7720 k = 0.3725 0.2151-0.0000 ( 1206 PWs) bands (ev): -3.2469 -3.2469 -1.3852 -1.3852 2.5055 2.5055 3.3248 3.3248 4.3690 4.3690 6.3131 6.3131 6.9510 6.9510 8.9306 8.9306 10.4970 10.4970 11.5473 11.5473 12.5596 12.5596 12.7378 12.7378 k = 0.3824 0.2208-0.0000 ( 1206 PWs) bands (ev): -3.1615 -3.1615 -1.3895 -1.3895 2.4218 2.4218 3.4264 3.4264 4.2571 4.2571 6.2818 6.2818 6.8018 6.8018 8.9089 8.9089 10.4473 10.4473 11.5308 11.5308 12.5330 12.5330 12.7059 12.7059 k = 0.3922 0.2264-0.0000 ( 1206 PWs) bands (ev): -3.0755 -3.0755 -1.3999 -1.3999 2.3475 2.3475 3.5297 3.5297 4.1506 4.1506 6.2525 6.2525 6.6544 6.6544 8.8887 8.8887 10.4017 10.4017 11.5159 11.5159 12.5083 12.5083 12.6766 12.6766 k = 0.4020 0.2321-0.0000 ( 1206 PWs) bands (ev): -2.9895 -2.9895 -1.4164 -1.4164 2.2826 2.2826 3.6339 3.6339 4.0501 4.0501 6.2252 6.2252 6.5094 6.5094 8.8700 8.8700 10.3600 10.3600 11.5027 11.5027 12.4855 12.4855 12.6497 12.6497 k = 0.4118 0.2377-0.0000 ( 1206 PWs) bands (ev): -2.9036 -2.9036 -1.4391 -1.4391 2.2270 2.2270 3.7374 3.7374 3.9575 3.9575 6.1986 6.1986 6.3685 6.3685 8.8529 8.8529 10.3222 10.3222 11.4910 11.4910 12.4648 12.4648 12.6255 12.6255 k = 0.4216 0.2434-0.0000 ( 1206 PWs) bands (ev): -2.8186 -2.8186 -1.4677 -1.4677 2.1804 2.1804 3.8206 3.8206 3.8927 3.8927 6.1639 6.1639 6.2412 6.2412 8.8374 8.8374 10.2885 10.2885 11.4808 11.4808 12.4461 12.4461 12.6037 12.6037 k = 0.4314 0.2491-0.0000 ( 1208 PWs) bands (ev): -2.7351 -2.7351 -1.5017 -1.5017 2.1422 2.1422 3.7752 3.7752 3.9639 3.9639 6.0712 6.0712 6.1782 6.1782 8.8237 8.8237 10.2587 10.2587 11.4719 11.4719 12.4296 12.4296 12.5845 12.5845 k = 0.4412 0.2547-0.0000 ( 1210 PWs) bands (ev): -2.6539 -2.6539 -1.5402 -1.5402 2.1118 2.1118 3.7060 3.7060 4.0663 4.0663 5.9457 5.9457 6.1554 6.1554 8.8117 8.8117 10.2329 10.2329 11.4643 11.4643 12.4150 12.4150 12.5679 12.5679 k = 0.4510 0.2604-0.0000 ( 1210 PWs) bands (ev): -2.5764 -2.5764 -1.5819 -1.5819 2.0884 2.0884 3.6436 3.6436 4.1682 4.1682 5.8222 5.8222 6.1397 6.1397 8.8015 8.8015 10.2112 10.2112 11.4579 11.4579 12.4028 12.4028 12.5538 12.5538 k = 0.4608 0.2660-0.0000 ( 1208 PWs) bands (ev): -2.5044 -2.5044 -1.6249 -1.6249 2.0709 2.0709 3.5906 3.5906 4.2657 4.2657 5.7067 5.7067 6.1275 6.1275 8.7931 8.7931 10.1934 10.1934 11.4529 11.4529 12.3928 12.3928 12.5423 12.5423 k = 0.4706 0.2717-0.0000 ( 1212 PWs) bands (ev): -2.4406 -2.4406 -1.6663 -1.6663 2.0586 2.0586 3.5482 3.5482 4.3545 4.3545 5.6038 5.6038 6.1183 6.1183 8.7866 8.7866 10.1794 10.1794 11.4489 11.4489 12.3849 12.3849 12.5333 12.5333 k = 0.4804 0.2774-0.0000 ( 1212 PWs) bands (ev): -2.3889 -2.3889 -1.7021 -1.7021 2.0505 2.0505 3.5173 3.5173 4.4283 4.4283 5.5198 5.5198 6.1117 6.1117 8.7819 8.7819 10.1695 10.1695 11.4461 11.4461 12.3793 12.3793 12.5269 12.5269 k = 0.4902 0.2830-0.0000 ( 1212 PWs) bands (ev): -2.3545 -2.3545 -1.7270 -1.7270 2.0460 2.0460 3.4984 3.4984 4.4787 4.4787 5.4632 5.4632 6.1078 6.1078 8.7790 8.7790 10.1636 10.1636 11.4444 11.4444 12.3759 12.3759 12.5231 12.5231 k = 0.5000 0.2887-0.0000 ( 1216 PWs) bands (ev): -2.3423 -2.3423 -1.7361 -1.7361 2.0445 2.0445 3.4921 3.4921 4.4969 4.4969 5.4429 5.4429 6.1065 6.1065 8.7781 8.7781 10.1616 10.1616 11.4438 11.4438 12.3748 12.3748 12.5218 12.5218 k = 0.5000 0.2887-0.0000 ( 1216 PWs) bands (ev): -2.3423 -2.3423 -1.7361 -1.7361 2.0445 2.0445 3.4921 3.4921 4.4969 4.4969 5.4429 5.4429 6.1065 6.1065 8.7781 8.7781 10.1616 10.1616 11.4438 11.4438 12.3748 12.3748 12.5218 12.5218 k = 0.4944 0.2983-0.0000 ( 1212 PWs) bands (ev): -2.3413 -2.3413 -1.7353 -1.7353 2.0437 2.0437 3.4933 3.4933 4.4981 4.4981 5.4441 5.4441 6.0982 6.0982 8.7642 8.7642 10.1752 10.1752 11.4114 11.4114 12.3915 12.3915 12.5535 12.5535 k = 0.4889 0.3079-0.0000 ( 1212 PWs) bands (ev): -2.3384 -2.3384 -1.7329 -1.7329 2.0411 2.0411 3.4970 3.4970 4.5019 4.5019 5.4474 5.4474 6.0736 6.0736 8.7234 8.7234 10.2156 10.2156 11.3235 11.3235 12.4404 12.4404 12.6391 12.6391 k = 0.4833 0.3175-0.0000 ( 1212 PWs) bands (ev): -2.3336 -2.3336 -1.7289 -1.7289 2.0368 2.0368 3.5031 3.5031 4.5082 4.5082 5.4528 5.4528 6.0339 6.0339 8.6577 8.6577 10.2817 10.2817 11.1986 11.1986 12.5193 12.5193 12.7606 12.7606 k = 0.4778 0.3272-0.0000 ( 1210 PWs) bands (ev): -2.3269 -2.3269 -1.7234 -1.7234 2.0306 2.0306 3.5117 3.5117 4.5170 4.5170 5.4604 5.4604 5.9808 5.9808 8.5702 8.5702 10.3719 10.3719 11.0519 11.0519 12.6252 12.6252 12.9030 12.9030 k = 0.4722 0.3368-0.0000 ( 1214 PWs) bands (ev): -2.3183 -2.3183 -1.7163 -1.7163 2.0224 2.0224 3.5226 3.5226 4.5283 4.5283 5.4701 5.4701 5.9167 5.9167 8.4641 8.4641 10.4839 10.4839 10.8925 10.8925 12.7544 12.7544 13.0566 13.0566 k = 0.4667 0.3464-0.0000 ( 1218 PWs) bands (ev): -2.3078 -2.3078 -1.7078 -1.7078 2.0122 2.0122 3.5361 3.5361 4.5422 4.5422 5.4819 5.4819 5.8439 5.8439 8.3431 8.3431 10.6141 10.6141 10.7270 10.7270 12.9036 12.9036 13.2163 13.2163 k = 0.4611 0.3560-0.0000 ( 1218 PWs) bands (ev): -2.2954 -2.2954 -1.6979 -1.6979 1.9997 1.9997 3.5519 3.5519 4.5585 4.5585 5.4956 5.4956 5.7647 5.7647 8.2100 8.2100 10.5515 10.5515 10.7680 10.7680 13.0696 13.0696 13.3792 13.3792 k = 0.4556 0.3657-0.0000 ( 1218 PWs) bands (ev): -2.2812 -2.2812 -1.6867 -1.6867 1.9847 1.9847 3.5701 3.5701 4.5773 4.5773 5.5109 5.5109 5.6817 5.6817 8.0677 8.0677 10.3782 10.3782 10.9327 10.9327 13.2496 13.2496 13.5432 13.5432 k = 0.4500 0.3753-0.0000 ( 1224 PWs) bands (ev): -2.2652 -2.2652 -1.6743 -1.6743 1.9670 1.9670 3.5908 3.5908 4.5986 4.5986 5.5268 5.5268 5.5981 5.5981 7.9184 7.9184 10.2032 10.2032 11.1120 11.1120 13.4412 13.4412 13.7069 13.7069 k = 0.4444 0.3849-0.0000 ( 1228 PWs) bands (ev): -2.2473 -2.2473 -1.6609 -1.6609 1.9466 1.9466 3.6138 3.6138 4.6223 4.6223 5.5047 5.5047 5.5540 5.5540 7.7641 7.7641 10.0278 10.0278 11.3035 11.3035 13.6422 13.6422 13.8696 13.8696 k = 0.4389 0.3945-0.0000 ( 1228 PWs) bands (ev): -2.2278 -2.2278 -1.6464 -1.6464 1.9232 1.9232 3.6392 3.6392 4.6485 4.6485 5.4239 5.4239 5.5718 5.5718 7.6061 7.6061 9.8531 9.8531 11.5061 11.5061 13.8506 13.8506 14.0311 14.0311 k = 0.4333 0.4041-0.0000 ( 1224 PWs) bands (ev): -2.2065 -2.2065 -1.6313 -1.6313 1.8967 1.8967 3.6669 3.6669 4.6770 4.6770 5.3434 5.3434 5.5939 5.5939 7.4459 7.4459 9.6795 9.6795 11.7183 11.7183 14.0635 14.0635 14.1924 14.1924 k = 0.4278 0.4138-0.0000 ( 1224 PWs) bands (ev): -2.1835 -2.1835 -1.6155 -1.6155 1.8669 1.8669 3.6969 3.6969 4.7079 4.7079 5.2670 5.2670 5.6175 5.6175 7.2845 7.2845 9.5076 9.5076 11.9392 11.9392 14.2739 14.2739 14.3585 14.3585 k = 0.4222 0.4234-0.0000 ( 1220 PWs) bands (ev): -2.1589 -2.1589 -1.5994 -1.5994 1.8341 1.8341 3.7293 3.7293 4.7411 4.7411 5.1959 5.1959 5.6422 5.6422 7.1227 7.1227 9.3378 9.3378 12.1679 12.1679 14.4610 14.4610 14.5491 14.5491 k = 0.4167 0.4330-0.0000 ( 1214 PWs) bands (ev): -2.1327 -2.1327 -1.5832 -1.5832 1.7981 1.7981 3.7639 3.7639 4.7762 4.7762 5.1314 5.1314 5.6677 5.6677 6.9613 6.9613 9.1708 9.1708 12.4037 12.4037 14.6202 14.6202 14.7677 14.7677 k = 0.4111 0.4426-0.0000 ( 1214 PWs) bands (ev): -2.1050 -2.1050 -1.5671 -1.5671 1.7592 1.7592 3.8007 3.8007 4.8129 4.8129 5.0745 5.0745 5.6936 5.6936 6.8010 6.8010 9.0071 9.0071 12.6457 12.6457 14.7678 14.7678 14.9965 14.9965 k = 0.4056 0.4523-0.0000 ( 1216 PWs) bands (ev): -2.0759 -2.0759 -1.5516 -1.5516 1.7177 1.7177 3.8396 3.8396 4.8499 4.8499 5.0271 5.0271 5.7193 5.7193 6.6423 6.6423 8.8472 8.8472 12.8934 12.8934 14.9094 14.9094 15.2290 15.2290 k = 0.4000 0.4619-0.0000 ( 1216 PWs) bands (ev): -2.0454 -2.0454 -1.5370 -1.5370 1.6741 1.6741 3.8806 3.8806 4.8825 4.8825 4.9941 4.9941 5.7443 5.7443 6.4859 6.4859 8.6919 8.6919 13.1463 13.1463 15.0464 15.0464 15.4627 15.4627 k = 0.3944 0.4715-0.0000 ( 1208 PWs) bands (ev): -2.0136 -2.0136 -1.5237 -1.5237 1.6290 1.6290 3.9235 3.9235 4.8964 4.8964 4.9900 4.9900 5.7677 5.7677 6.3325 6.3325 8.5419 8.5419 13.4041 13.4041 15.1795 15.1795 15.6960 15.6960 k = 0.3889 0.4811-0.0000 ( 1208 PWs) bands (ev): -1.9806 -1.9806 -1.5121 -1.5121 1.5830 1.5830 3.9683 3.9683 4.8868 4.8868 5.0198 5.0198 5.7881 5.7881 6.1830 6.1830 8.3982 8.3982 13.6659 13.6659 15.3086 15.3086 15.9268 15.9268 k = 0.3833 0.4907-0.0000 ( 1216 PWs) bands (ev): -1.9465 -1.9465 -1.5028 -1.5028 1.5369 1.5369 4.0148 4.0148 4.8727 4.8727 5.0644 5.0644 5.8029 5.8029 6.0395 6.0395 8.2617 8.2617 13.9312 13.9312 15.4341 15.4341 16.1528 16.1528 k = 0.3778 0.5004-0.0000 ( 1212 PWs) bands (ev): -1.9114 -1.9114 -1.4963 -1.4963 1.4918 1.4918 4.0627 4.0627 4.8626 4.8626 5.1149 5.1149 5.8000 5.8000 5.9136 5.9136 8.1340 8.1340 14.1999 14.1999 15.5563 15.5563 16.3709 16.3709 k = 0.3722 0.5100-0.0000 ( 1208 PWs) bands (ev): -1.8754 -1.8754 -1.4932 -1.4932 1.4484 1.4484 4.1118 4.1118 4.8585 4.8585 5.1690 5.1690 5.7242 5.7242 5.8596 5.8596 8.0166 8.0166 14.4710 14.4710 15.6753 15.6753 16.5756 16.5756 k = 0.3667 0.5196-0.0000 ( 1208 PWs) bands (ev): -1.8386 -1.8386 -1.4940 -1.4940 1.4079 1.4079 4.1615 4.1615 4.8608 4.8608 5.2260 5.2260 5.6020 5.6020 5.8504 5.8504 7.9108 7.9108 14.7436 14.7436 15.7913 15.7913 16.7562 16.7562 k = 0.3611 0.5292-0.0000 ( 1212 PWs) bands (ev): -1.8012 -1.8012 -1.4993 -1.4993 1.3714 1.3714 4.2110 4.2110 4.8692 4.8692 5.2851 5.2851 5.4791 5.4791 5.8401 5.8401 7.8185 7.8185 15.0164 15.0164 15.9044 15.9044 16.8070 16.8070 k = 0.3556 0.5389-0.0000 ( 1212 PWs) bands (ev): -1.7634 -1.7634 -1.5098 -1.5098 1.3397 1.3397 4.2593 4.2593 4.8834 4.8834 5.3350 5.3350 5.3744 5.3744 5.8210 5.8210 7.7415 7.7415 15.2870 15.2870 16.0148 16.0148 16.7605 16.7605 k = 0.3500 0.5485-0.0000 ( 1208 PWs) bands (ev): -1.7252 -1.7252 -1.5258 -1.5258 1.3138 1.3138 4.3045 4.3045 4.9024 4.9024 5.2505 5.2505 5.4169 5.4169 5.7906 5.7906 7.6812 7.6812 15.5507 15.5507 16.1227 16.1227 16.6996 16.6996 k = 0.3444 0.5581-0.0000 ( 1208 PWs) bands (ev): -1.6869 -1.6869 -1.5477 -1.5477 1.2945 1.2945 4.3435 4.3435 4.9242 4.9242 5.1600 5.1600 5.4832 5.4832 5.7479 5.7479 7.6383 7.6383 15.7954 15.7954 16.2285 16.2285 16.6260 16.6260 k = 0.3389 0.5677-0.0000 ( 1204 PWs) bands (ev): -1.6486 -1.6486 -1.5759 -1.5759 1.2826 1.2826 4.3716 4.3716 4.9437 4.9437 5.0943 5.0943 5.5525 5.5525 5.6926 5.6926 7.6131 7.6131 15.9872 15.9872 16.3341 16.3341 16.5399 16.5399 k = 0.3333 0.5774-0.0000 ( 1206 PWs) bands (ev): -1.6106 -1.6106 -1.6105 -1.6105 1.2786 1.2786 4.3824 4.3824 4.9509 4.9509 5.0703 5.0703 5.6175 5.6175 5.6320 5.6320 7.6049 7.6049 16.0590 16.0590 16.4323 16.4323 16.4493 16.4493 k = 0.3333 0.5774-0.0000 ( 1206 PWs) bands (ev): -1.6106 -1.6106 -1.6105 -1.6105 1.2786 1.2786 4.3824 4.3824 4.9509 4.9509 5.0703 5.0703 5.6175 5.6175 5.6320 5.6320 7.6049 7.6049 16.0590 16.0590 16.4323 16.4323 16.4493 16.4493 k = 0.3277 0.5676-0.0000 ( 1204 PWs) bands (ev): -1.6523 -1.6523 -1.5724 -1.5724 1.2828 1.2828 4.3700 4.3700 4.9515 4.9515 5.0883 5.0883 5.5448 5.5448 5.7007 5.7007 7.6129 7.6129 16.0068 16.0068 16.3323 16.3323 16.5328 16.5328 k = 0.3220 0.5578-0.0000 ( 1206 PWs) bands (ev): -1.7006 -1.7006 -1.5349 -1.5349 1.2958 1.2958 4.3342 4.3342 4.9671 4.9671 5.1269 5.1269 5.4561 5.4561 5.7784 5.7784 7.6357 7.6357 15.8978 15.8978 16.2193 16.2193 16.4448 16.4448 k = 0.3164 0.5480-0.0000 ( 1210 PWs) bands (ev): -1.7551 -1.7551 -1.4984 -1.4984 1.3175 1.3175 4.2810 4.2810 5.0025 5.0025 5.1737 5.1737 5.3611 5.3611 5.8586 5.8586 7.6716 7.6716 15.7690 15.7690 16.1029 16.1029 16.3144 16.3144 k = 0.3107 0.5382-0.0000 ( 1208 PWs) bands (ev): -1.8154 -1.8154 -1.4631 -1.4631 1.3478 1.3478 4.2185 4.2185 5.0529 5.0529 5.2099 5.2099 5.2776 5.2776 5.9410 5.9410 7.7190 7.7190 15.6336 15.6336 15.9845 15.9845 16.1827 16.1827 k = 0.3051 0.5284-0.0000 ( 1208 PWs) bands (ev): -1.8810 -1.8810 -1.4293 -1.4293 1.3865 1.3865 4.1525 4.1525 5.1007 5.1007 5.1509 5.1509 5.3032 5.3032 6.0256 6.0256 7.7763 7.7763 15.4963 15.4963 15.8651 15.8651 16.0517 16.0517 k = 0.2994 0.5186-0.0000 ( 1208 PWs) bands (ev): -1.9514 -1.9514 -1.3973 -1.3973 1.4332 1.4332 4.0871 4.0871 5.0197 5.0197 5.1933 5.1933 5.3648 5.3648 6.1124 6.1124 7.8423 7.8423 15.3593 15.3593 15.7456 15.7456 15.9221 15.9221 k = 0.2938 0.5089-0.0000 ( 1212 PWs) bands (ev): -2.0261 -2.0261 -1.3674 -1.3674 1.4875 1.4875 4.0248 4.0248 4.9072 4.9072 5.2681 5.2681 5.4329 5.4329 6.2013 6.2013 7.9158 7.9158 15.2235 15.2235 15.6267 15.6267 15.7943 15.7943 k = 0.2881 0.4991-0.0000 ( 1214 PWs) bands (ev): -2.1044 -2.1044 -1.3399 -1.3399 1.5492 1.5492 3.9673 3.9673 4.7913 4.7913 5.3487 5.3487 5.5051 5.5051 6.2922 6.2922 7.9961 7.9961 15.0897 15.0897 15.5087 15.5087 15.6688 15.6688 k = 0.2825 0.4893-0.0000 ( 1210 PWs) bands (ev): -2.1858 -2.1858 -1.3149 -1.3149 1.6178 1.6178 3.9155 3.9155 4.6740 4.6740 5.4333 5.4333 5.5810 5.5810 6.3851 6.3851 8.0825 8.0825 14.9584 14.9584 15.3926 15.3926 15.5460 15.5460 k = 0.2768 0.4795-0.0000 ( 1214 PWs) bands (ev): -2.2697 -2.2697 -1.2928 -1.2928 1.6929 1.6929 3.8704 3.8704 4.5562 4.5562 5.5211 5.5211 5.6602 5.6602 6.4799 6.4799 8.1742 8.1742 14.8296 14.8296 15.2784 15.2784 15.4257 15.4257 k = 0.2712 0.4697-0.0000 ( 1214 PWs) bands (ev): -2.3557 -2.3557 -1.2738 -1.2738 1.7741 1.7741 3.8325 3.8325 4.4386 4.4386 5.6117 5.6117 5.7425 5.7425 6.5766 6.5766 8.2710 8.2710 14.7038 14.7038 15.1664 15.1664 15.3083 15.3083 k = 0.2655 0.4599-0.0000 ( 1220 PWs) bands (ev): -2.4433 -2.4433 -1.2581 -1.2581 1.8610 1.8610 3.8023 3.8023 4.3216 4.3216 5.7048 5.7048 5.8276 5.8276 6.6751 6.6751 8.3722 8.3722 14.5810 14.5810 15.0568 15.0568 15.1938 15.1938 k = 0.2599 0.4501-0.0000 ( 1220 PWs) bands (ev): -2.5321 -2.5321 -1.2460 -1.2460 1.9535 1.9535 3.7798 3.7798 4.2057 4.2057 5.8001 5.8001 5.9153 5.9153 6.7753 6.7753 8.4778 8.4778 14.4614 14.4614 14.9500 14.9500 15.0825 15.0825 k = 0.2542 0.4404-0.0000 ( 1224 PWs) bands (ev): -2.6217 -2.6217 -1.2374 -1.2374 2.0511 2.0511 3.7652 3.7652 4.0916 4.0916 5.8973 5.8973 6.0056 6.0056 6.8771 6.8771 8.5873 8.5873 14.3451 14.3451 14.8462 14.8462 14.9742 14.9742 k = 0.2486 0.4306-0.0000 ( 1220 PWs) bands (ev): -2.7117 -2.7117 -1.2326 -1.2326 2.1536 2.1536 3.7575 3.7575 3.9805 3.9805 5.9964 5.9964 6.0982 6.0982 6.9805 6.9805 8.7007 8.7007 14.2324 14.2324 14.7456 14.7456 14.8696 14.8696 k = 0.2429 0.4208-0.0000 ( 1216 PWs) bands (ev): -2.8018 -2.8018 -1.2315 -1.2315 2.2608 2.2608 3.7522 3.7522 3.8773 3.8773 6.0971 6.0971 6.1929 6.1929 7.0852 7.0852 8.8176 8.8176 14.1231 14.1231 14.6483 14.6483 14.7684 14.7684 k = 0.2373 0.4110-0.0000 ( 1216 PWs) bands (ev): -2.8917 -2.8917 -1.2342 -1.2342 2.3724 2.3724 3.7173 3.7173 3.8140 3.8140 6.1991 6.1991 6.2897 6.2897 7.1913 7.1913 8.9379 8.9379 14.0175 14.0175 14.5543 14.5543 14.6708 14.6708 k = 0.2316 0.4012-0.0000 ( 1216 PWs) bands (ev): -2.9813 -2.9813 -1.2405 -1.2405 2.4883 2.4883 3.6270 3.6270 3.8168 3.8168 6.3024 6.3024 6.3883 6.3883 7.2986 7.2986 9.0616 9.0616 13.9158 13.9158 14.4640 14.4640 14.5770 14.5770 k = 0.2260 0.3914-0.0000 ( 1212 PWs) bands (ev): -3.0702 -3.0702 -1.2505 -1.2505 2.6081 2.6081 3.5246 3.5246 3.8423 3.8423 6.4068 6.4068 6.4886 6.4886 7.4069 7.4069 9.1885 9.1885 13.8178 13.8178 14.3774 14.3774 14.4869 14.4869 k = 0.2203 0.3816-0.0000 ( 1208 PWs) bands (ev): -3.1584 -3.1584 -1.2639 -1.2639 2.7318 2.7318 3.4215 3.4215 3.8792 3.8792 6.5121 6.5121 6.5905 6.5905 7.5161 7.5161 9.3183 9.3183 13.7239 13.7239 14.2948 14.2948 14.4008 14.4008 k = 0.2147 0.3719-0.0000 ( 1212 PWs) bands (ev): -3.2455 -3.2455 -1.2806 -1.2806 2.8590 2.8590 3.3198 3.3198 3.9253 3.9253 6.6182 6.6182 6.6937 6.6937 7.6261 7.6261 9.4510 9.4510 13.6340 13.6340 14.2162 14.2162 14.3188 14.3188 k = 0.2090 0.3621-0.0000 ( 1212 PWs) bands (ev): -3.3314 -3.3314 -1.3003 -1.3003 2.9891 2.9891 3.2207 3.2207 3.9800 3.9800 6.7247 6.7247 6.7981 6.7981 7.7366 7.7366 9.5866 9.5866 13.5485 13.5485 14.1419 14.1419 14.2409 14.2409 k = 0.2034 0.3523-0.0000 ( 1212 PWs) bands (ev): -3.4160 -3.4160 -1.3229 -1.3229 3.0996 3.0996 3.1467 3.1467 4.0428 4.0428 6.8315 6.8315 6.9034 6.9034 7.8474 7.8474 9.7251 9.7251 13.4674 13.4674 14.0721 14.0721 14.1672 14.1672 k = 0.1977 0.3425-0.0000 ( 1212 PWs) bands (ev): -3.4992 -3.4992 -1.3479 -1.3479 3.0218 3.0218 3.2667 3.2667 4.1133 4.1133 6.9384 6.9384 7.0096 7.0096 7.9585 7.9585 9.8662 9.8662 13.3909 13.3909 14.0070 14.0070 14.0980 14.0980 k = 0.1921 0.3327-0.0000 ( 1212 PWs) bands (ev): -3.5809 -3.5809 -1.3753 -1.3753 2.9291 2.9291 3.4071 3.4071 4.1913 4.1913 7.0452 7.0452 7.1162 7.1162 8.0694 8.0694 10.0100 10.0100 13.3192 13.3192 13.9468 13.9468 14.0335 14.0335 k = 0.1864 0.3229-0.0000 ( 1210 PWs) bands (ev): -3.6609 -3.6609 -1.4046 -1.4046 2.8380 2.8380 3.5514 3.5514 4.2763 4.2763 7.1516 7.1516 7.2232 7.2232 8.1800 8.1800 10.1563 10.1563 13.2524 13.2524 13.8917 13.8917 13.9737 13.9737 k = 0.1808 0.3131-0.0000 ( 1214 PWs) bands (ev): -3.7391 -3.7391 -1.4357 -1.4357 2.7492 2.7492 3.6989 3.6989 4.3681 4.3681 7.2574 7.2574 7.3303 7.3303 8.2899 8.2899 10.3051 10.3051 13.1906 13.1906 13.8420 13.8420 13.9187 13.9187 k = 0.1751 0.3034-0.0000 ( 1214 PWs) bands (ev): -3.8155 -3.8155 -1.4681 -1.4681 2.6628 2.6628 3.8495 3.8495 4.4664 4.4664 7.3623 7.3623 7.4371 7.4371 8.3990 8.3990 10.4564 10.4564 13.1340 13.1340 13.7981 13.7981 13.8690 13.8690 k = 0.1695 0.2936-0.0000 ( 1214 PWs) bands (ev): -3.8900 -3.8900 -1.5018 -1.5018 2.5789 2.5789 4.0031 4.0031 4.5708 4.5708 7.4661 7.4661 7.5433 7.5433 8.5069 8.5069 10.6101 10.6101 13.0831 13.0831 13.7599 13.7599 13.8243 13.8243 k = 0.1638 0.2838-0.0000 ( 1210 PWs) bands (ev): -3.9625 -3.9625 -1.5364 -1.5364 2.4974 2.4974 4.1595 4.1595 4.6811 4.6811 7.5685 7.5685 7.6488 7.6488 8.6131 8.6131 10.7660 10.7660 13.0378 13.0378 13.7279 13.7279 13.7855 13.7855 k = 0.1582 0.2740-0.0000 ( 1206 PWs) bands (ev): -4.0330 -4.0330 -1.5716 -1.5716 2.4185 2.4185 4.3187 4.3187 4.7969 4.7969 7.6691 7.6691 7.7531 7.7531 8.7175 8.7175 10.9243 10.9243 12.9982 12.9982 13.7024 13.7024 13.7520 13.7520 k = 0.1525 0.2642-0.0000 ( 1206 PWs) bands (ev): -4.1014 -4.1014 -1.6072 -1.6072 2.3422 2.3422 4.4804 4.4804 4.9179 4.9179 7.7677 7.7677 7.8559 7.8559 8.8196 8.8196 11.0846 11.0846 12.9644 12.9644 13.6836 13.6836 13.7242 13.7242 k = 0.1469 0.2544-0.0000 ( 1206 PWs) bands (ev): -4.1676 -4.1676 -1.6430 -1.6430 2.2685 2.2685 4.6447 4.6447 5.0439 5.0439 7.8639 7.8639 7.9569 7.9569 8.9190 8.9190 11.2471 11.2471 12.9367 12.9367 13.6718 13.6718 13.7022 13.7022 k = 0.1412 0.2446-0.0000 ( 1210 PWs) bands (ev): -4.2316 -4.2316 -1.6789 -1.6789 2.1975 2.1975 4.8114 4.8114 5.1746 5.1746 7.9574 7.9574 8.0557 8.0557 9.0154 9.0154 11.4115 11.4115 12.9152 12.9152 13.6673 13.6673 13.6862 13.6862 k = 0.1356 0.2349-0.0000 ( 1204 PWs) bands (ev): -4.2933 -4.2933 -1.7145 -1.7145 2.1291 2.1291 4.9804 4.9804 5.3096 5.3096 8.0480 8.0480 8.1520 8.1520 9.1083 9.1083 11.5780 11.5780 12.9000 12.9000 13.6695 13.6695 13.6769 13.6769 k = 0.1299 0.2251-0.0000 ( 1204 PWs) bands (ev): -4.3528 -4.3528 -1.7498 -1.7498 2.0634 2.0634 5.1516 5.1516 5.4488 5.4488 8.1352 8.1352 8.2453 8.2453 9.1975 9.1975 11.7462 11.7462 12.8909 12.8909 13.6696 13.6696 13.6831 13.6831 k = 0.1243 0.2153-0.0000 ( 1200 PWs) bands (ev): -4.4100 -4.4100 -1.7845 -1.7845 2.0004 2.0004 5.3249 5.3249 5.5918 5.5918 8.2188 8.2188 8.3354 8.3354 9.2826 9.2826 11.9162 11.9162 12.8877 12.8877 13.6703 13.6703 13.7020 13.7020 k = 0.1186 0.2055-0.0000 ( 1200 PWs) bands (ev): -4.4648 -4.4648 -1.8185 -1.8185 1.9401 1.9401 5.5001 5.5001 5.7384 5.7384 8.2985 8.2985 8.4219 8.4219 9.3634 9.3634 12.0878 12.0878 12.8903 12.8903 13.6746 13.6746 13.7294 13.7294 k = 0.1130 0.1957-0.0000 ( 1200 PWs) bands (ev): -4.5172 -4.5172 -1.8517 -1.8517 1.8825 1.8825 5.6770 5.6770 5.8883 5.8883 8.3741 8.3741 8.5045 8.5045 9.4394 9.4394 12.2609 12.2609 12.8980 12.8980 13.6808 13.6808 13.7651 13.7651 k = 0.1073 0.1859-0.0000 ( 1196 PWs) bands (ev): -4.5672 -4.5672 -1.8840 -1.8840 1.8277 1.8277 5.8555 5.8555 6.0411 6.0411 8.4454 8.4454 8.5828 8.5828 9.5106 9.5106 12.4353 12.4353 12.9099 12.9099 13.6851 13.6851 13.8092 13.8092 k = 0.1017 0.1761-0.0000 ( 1190 PWs) bands (ev): -4.6148 -4.6148 -1.9152 -1.9152 1.7756 1.7756 6.0353 6.0353 6.1967 6.1967 8.5121 8.5121 8.6566 8.6566 9.5768 9.5768 12.6109 12.6109 12.9247 12.9247 13.6805 13.6805 13.8616 13.8616 k = 0.0960 0.1664-0.0000 ( 1190 PWs) bands (ev): -4.6599 -4.6599 -1.9452 -1.9452 1.7262 1.7262 6.2162 6.2162 6.3547 6.3547 8.5743 8.5743 8.7257 8.7257 9.6379 9.6379 12.7873 12.7873 12.9398 12.9398 13.6555 13.6555 13.9218 13.9218 k = 0.0904 0.1566-0.0000 ( 1182 PWs) bands (ev): -4.7026 -4.7026 -1.9739 -1.9739 1.6797 1.6797 6.3978 6.3978 6.5148 6.5148 8.6317 8.6317 8.7897 8.7897 9.6940 9.6940 12.9493 12.9493 12.9672 12.9672 13.6016 13.6016 13.9889 13.9889 k = 0.0847 0.1468-0.0000 ( 1180 PWs) bands (ev): -4.7427 -4.7427 -2.0013 -2.0013 1.6359 1.6359 6.5798 6.5798 6.6766 6.6766 8.6845 8.6845 8.8485 8.8485 9.7451 9.7451 12.9550 12.9550 13.1428 13.1428 13.5198 13.5198 13.9343 13.9343 k = 0.0791 0.1370-0.0000 ( 1184 PWs) bands (ev): -4.7803 -4.7803 -2.0272 -2.0272 1.5949 1.5949 6.7615 6.7615 6.8399 6.8399 8.7326 8.7326 8.9018 8.9018 9.7912 9.7912 12.9432 12.9432 13.3182 13.3182 13.4198 13.4198 13.8639 13.8639 k = 0.0734 0.1272-0.0000 ( 1184 PWs) bands (ev): -4.8154 -4.8154 -2.0516 -2.0516 1.5567 1.5567 6.9424 6.9424 7.0043 7.0043 8.7760 8.7760 8.9495 8.9495 9.8327 9.8327 12.9081 12.9081 13.2982 13.2982 13.5019 13.5019 13.8165 13.8165 k = 0.0678 0.1174-0.0000 ( 1186 PWs) bands (ev): -4.8480 -4.8480 -2.0744 -2.0744 1.5213 1.5213 7.1212 7.1212 7.1700 7.1700 8.8150 8.8150 8.9913 8.9913 9.8697 9.8697 12.8450 12.8450 13.1740 13.1740 13.6785 13.6785 13.7975 13.7975 k = 0.0621 0.1076-0.0000 ( 1186 PWs) bands (ev): -4.8780 -4.8780 -2.0957 -2.0957 1.4887 1.4887 7.2962 7.2962 7.3371 7.3371 8.8497 8.8497 9.0272 9.0272 9.9024 9.9024 12.7543 12.7543 13.0433 13.0433 13.8062 13.8062 13.8557 13.8557 k = 0.0565 0.0979-0.0000 ( 1186 PWs) bands (ev): -4.9054 -4.9054 -2.1152 -2.1152 1.4589 1.4589 7.4657 7.4657 7.5058 7.5058 8.8801 8.8801 9.0569 9.0569 9.9311 9.9311 12.6415 12.6415 12.9093 12.9093 13.8400 13.8400 14.0303 14.0303 k = 0.0508 0.0881-0.0000 ( 1192 PWs) bands (ev): -4.9302 -4.9302 -2.1330 -2.1330 1.4320 1.4320 7.6291 7.6291 7.6748 7.6748 8.9064 8.9064 9.0802 9.0802 9.9561 9.9561 12.5135 12.5135 12.7748 12.7748 13.8916 13.8916 14.2027 14.2027 k = 0.0452 0.0783-0.0000 ( 1192 PWs) bands (ev): -4.9524 -4.9524 -2.1490 -2.1490 1.4078 1.4078 7.7864 7.7864 7.8414 7.8414 8.9286 8.9286 9.0967 9.0967 9.9778 9.9778 12.3771 12.3771 12.6423 12.6423 13.9563 13.9563 14.3716 14.3716 k = 0.0395 0.0685-0.0000 ( 1196 PWs) bands (ev): -4.9721 -4.9721 -2.1632 -2.1632 1.3865 1.3865 7.9374 7.9374 8.0028 8.0028 8.9467 8.9467 9.1062 9.1062 9.9962 9.9962 12.2381 12.2381 12.5146 12.5146 14.0298 14.0298 14.5338 14.5338 k = 0.0339 0.0587-0.0000 ( 1195 PWs) bands (ev): -4.9891 -4.9891 -2.1756 -2.1756 1.3681 1.3681 8.0808 8.0808 8.1569 8.1569 8.9605 8.9605 9.1087 9.1087 10.0118 10.0118 12.1018 12.1018 12.3945 12.3945 14.1090 14.1090 14.5864 14.5864 k = 0.0282 0.0489-0.0000 ( 1195 PWs) bands (ev): -5.0036 -5.0036 -2.1861 -2.1861 1.3524 1.3524 8.2145 8.2145 8.3011 8.3011 8.9690 8.9690 9.1041 9.1041 10.0246 10.0246 11.9730 11.9730 12.2851 12.2851 14.1912 14.1912 14.6241 14.6241 k = 0.0226 0.0391-0.0000 ( 1195 PWs) bands (ev): -5.0154 -5.0154 -2.1947 -2.1947 1.3396 1.3396 8.3353 8.3353 8.4334 8.4334 8.9706 8.9706 9.0938 9.0938 10.0350 10.0350 11.8569 11.8569 12.1897 12.1897 14.2736 14.2736 14.6510 14.6511 k = 0.0169 0.0294-0.0000 ( 1191 PWs) bands (ev): -5.0246 -5.0246 -2.2015 -2.2015 1.3297 1.3297 8.4388 8.4388 8.5522 8.5522 8.9617 8.9617 9.0807 9.0807 10.0431 10.0431 11.7586 11.7586 12.1112 12.1112 14.3537 14.3537 14.6668 14.6668 k = 0.0113 0.0196-0.0000 ( 1191 PWs) bands (ev): -5.0311 -5.0311 -2.2063 -2.2063 1.3226 1.3226 8.5194 8.5194 8.6566 8.6566 8.9377 8.9377 9.0693 9.0693 10.0488 10.0488 11.6835 11.6835 12.0527 12.0527 14.4278 14.4278 14.6692 14.6692 k = 0.0056 0.0098-0.0000 ( 1189 PWs) bands (ev): -5.0351 -5.0351 -2.2092 -2.2092 1.3183 1.3183 8.5708 8.5708 8.7449 8.7449 8.8974 8.8974 9.0626 9.0626 10.0523 10.0523 11.6362 11.6362 12.0165 12.0165 14.4889 14.4889 14.6561 14.6561 k = 0.0000 0.0000 0.0000 ( 1201 PWs) bands (ev): -5.0364 -5.0364 -2.2102 -2.2102 1.3169 1.3169 8.5886 8.5886 8.7972 8.7972 8.8608 8.8608 9.0605 9.0605 10.0535 10.0535 11.6200 11.6200 12.0042 12.0042 14.5171 14.5171 14.6432 14.6432 k = 0.0000 0.0000 0.0000 ( 1201 PWs) bands (ev): -5.0364 -5.0364 -2.2102 -2.2102 1.3169 1.3169 8.5886 8.5886 8.7972 8.7972 8.8608 8.8608 9.0605 9.0605 10.0535 10.0535 11.6200 11.6200 12.0042 12.0042 14.5171 14.5171 14.6432 14.6432 k = 0.0000 0.0000 0.0112 ( 1189 PWs) bands (ev): -5.0351 -5.0351 -2.2155 -2.2155 1.3247 1.3247 8.5891 8.5891 8.7977 8.7977 8.8607 8.8607 9.0607 9.0607 10.0367 10.0367 11.6238 11.6238 12.0045 12.0045 14.5300 14.5300 14.6360 14.6360 k = 0.0000 0.0000 0.0224 ( 1195 PWs) bands (ev): -5.0312 -5.0312 -2.2313 -2.2313 1.3480 1.3480 8.5906 8.5906 8.7992 8.7992 8.8605 8.8605 9.0612 9.0612 9.9875 9.9875 11.6346 11.6346 12.0051 12.0051 14.5656 14.5656 14.6171 14.6171 k = 0.0000 0.0000 0.0336 ( 1195 PWs) bands (ev): -5.0248 -5.0248 -2.2573 -2.2573 1.3864 1.3864 8.5932 8.5932 8.8018 8.8018 8.8600 8.8600 9.0620 9.0620 9.9089 9.9089 11.6509 11.6509 12.0063 12.0063 14.5689 14.5689 14.6420 14.6420 k = 0.0000 0.0000 0.0448 ( 1201 PWs) bands (ev): -5.0158 -5.0158 -2.2926 -2.2926 1.4391 1.4391 8.5967 8.5967 8.8054 8.8054 8.8591 8.8591 9.0631 9.0631 9.8047 9.8047 11.6708 11.6708 12.0079 12.0079 14.5242 14.5242 14.6250 14.6250 k = 0.0000 0.0000 0.0560 ( 1201 PWs) bands (ev): -5.0042 -5.0042 -2.3365 -2.3365 1.5054 1.5054 8.6012 8.6012 8.8100 8.8100 8.8574 8.8574 9.0645 9.0645 9.6795 9.6795 11.6926 11.6926 12.0099 12.0099 14.4684 14.4684 14.5640 14.5640 k = 0.0000 0.0000 0.0672 ( 1195 PWs) bands (ev): -4.9900 -4.9900 -2.3881 -2.3881 1.5844 1.5844 8.6067 8.6067 8.8156 8.8156 8.8542 8.8542 9.0661 9.0661 9.5378 9.5378 11.7149 11.7149 12.0122 12.0122 14.4056 14.4056 14.4964 14.4964 k = 0.0000 0.0000 0.0784 ( 1195 PWs) bands (ev): -4.9733 -4.9733 -2.4464 -2.4464 1.6749 1.6749 8.6131 8.6131 8.8220 8.8220 8.8479 8.8479 9.0680 9.0680 9.3846 9.3846 11.7369 11.7369 12.0149 12.0149 14.3380 14.3380 14.4243 14.4243 k = 0.0000 0.0000 0.0896 ( 1195 PWs) bands (ev): -4.9540 -4.9540 -2.5104 -2.5104 1.7761 1.7761 8.6203 8.6203 8.8294 8.8294 8.8344 8.8344 9.0700 9.0700 9.2268 9.2268 11.7582 11.7582 12.0179 12.0179 14.2677 14.2677 14.3495 14.3495 k = 0.0000 0.0000 0.1008 ( 1189 PWs) bands (ev): -4.9322 -4.9322 -2.5791 -2.5791 1.8870 1.8870 8.6284 8.6284 8.8003 8.8003 8.8375 8.8375 9.0721 9.0721 9.0801 9.0801 11.7785 11.7785 12.0213 12.0213 14.1962 14.1962 14.2737 14.2737 k = 0.0000 0.0000 0.1120 ( 1189 PWs) bands (ev): -4.9079 -4.9079 -2.6517 -2.6517 2.0067 2.0067 8.6373 8.6373 8.7126 8.7126 8.8465 8.8465 8.9793 8.9793 9.0743 9.0743 11.7979 11.7979 12.0247 12.0247 14.1244 14.1244 14.1979 14.1979 k = 0.0000 0.0000 0.1232 ( 1189 PWs) bands (ev): -4.8810 -4.8810 -2.7275 -2.7275 2.1344 2.1344 8.5613 8.5613 8.6468 8.6468 8.8561 8.8561 8.9360 8.9360 9.0764 9.0764 11.8163 11.8163 12.0282 12.0282 14.0534 14.0534 14.1231 14.1231 k = 0.0000 0.0000 0.1344 ( 1189 PWs) bands (ev): -4.8516 -4.8516 -2.8056 -2.8056 2.2694 2.2694 8.3787 8.3787 8.6571 8.6571 8.8664 8.8664 8.9190 8.9190 9.0785 9.0785 11.8340 11.8340 12.0317 12.0317 13.9841 13.9841 14.0501 14.0501 k = 0.0000 0.0000 0.1456 ( 1189 PWs) bands (ev): -4.8197 -4.8197 -2.8856 -2.8856 2.4111 2.4111 8.1833 8.1833 8.6678 8.6678 8.8773 8.8773 8.9110 8.9110 9.0804 9.0804 11.8509 11.8509 12.0351 12.0351 13.9170 13.9170 13.9796 13.9796 k = 0.0000 0.0000 0.1568 ( 1189 PWs) bands (ev): -4.7853 -4.7853 -2.9668 -2.9668 2.5589 2.5589 7.9812 7.9812 8.6791 8.6791 8.8886 8.8886 8.9065 8.9065 9.0821 9.0821 11.8672 11.8672 12.0385 12.0385 13.8528 13.8528 13.9120 13.9120 k = 0.0000 0.0000 0.1680 ( 1201 PWs) bands (ev): -4.7484 -4.7484 -3.0488 -3.0488 2.7123 2.7123 7.7752 7.7752 8.6908 8.6908 8.9003 8.9003 8.9034 8.9034 9.0835 9.0835 11.8828 11.8828 12.0416 12.0416 13.7918 13.7918 13.8478 13.8478 k = 0.0000 0.0000 0.1792 ( 1183 PWs) bands (ev): -4.7090 -4.7090 -3.1312 -3.1312 2.8708 2.8708 7.5668 7.5668 8.7029 8.7029 8.9010 8.9010 8.9123 8.9123 9.0845 9.0845 11.8982 11.8982 12.0445 12.0445 13.7347 13.7347 13.7876 13.7876 k = 0.0000 0.0000 0.1904 ( 1189 PWs) bands (ev): -4.6672 -4.6672 -3.2136 -3.2136 3.0342 3.0342 7.3568 7.3568 8.7152 8.7152 8.8988 8.8988 8.9245 8.9245 9.0851 9.0851 11.9126 11.9126 12.0469 12.0469 13.6813 13.6813 13.7314 13.7314 k = 0.0000 0.0000 0.2016 ( 1189 PWs) bands (ev): -4.6230 -4.6230 -3.2956 -3.2956 3.2019 3.2019 7.1459 7.1459 8.7276 8.7276 8.8964 8.8964 8.9369 8.9369 9.0851 9.0851 11.9266 11.9266 12.0489 12.0489 13.6323 13.6323 13.6795 13.6795 k = 0.0000 0.0000 0.2128 ( 1195 PWs) bands (ev): -4.5764 -4.5764 -3.3771 -3.3771 3.3739 3.3739 6.9346 6.9346 8.7402 8.7402 8.8937 8.8937 8.9492 8.9492 9.0846 9.0846 11.9400 11.9400 12.0503 12.0503 13.5876 13.5876 13.6321 13.6321 k = 0.0000 0.0000 0.2240 ( 1195 PWs) bands (ev): -4.5274 -4.5274 -3.4578 -3.4578 3.5496 3.5496 6.7233 6.7233 8.7527 8.7527 8.8905 8.8905 8.9615 8.9615 9.0834 9.0834 11.9529 11.9529 12.0512 12.0512 13.5477 13.5477 13.5896 13.5896 k = 0.0000 0.0000 0.2352 ( 1195 PWs) bands (ev): -4.4761 -4.4761 -3.5375 -3.5375 3.7290 3.7290 6.5125 6.5125 8.7651 8.7651 8.8868 8.8868 8.9736 8.9736 9.0815 9.0815 11.9651 11.9651 12.0514 12.0514 13.5127 13.5127 13.5522 13.5522 k = 0.0000 0.0000 0.2464 ( 1195 PWs) bands (ev): -4.4224 -4.4224 -3.6160 -3.6160 3.9118 3.9118 6.3023 6.3023 8.7772 8.7772 8.8825 8.8825 8.9854 8.9854 9.0789 9.0789 11.9766 11.9766 12.0508 12.0508 13.4827 13.4827 13.5198 13.5198 k = 0.0000 0.0000 0.2576 ( 1195 PWs) bands (ev): -4.3665 -4.3665 -3.6931 -3.6931 4.0977 4.0977 6.0931 6.0931 8.7891 8.7891 8.8775 8.8775 8.9969 8.9969 9.0754 9.0754 11.9875 11.9875 12.0495 12.0495 13.4579 13.4579 13.4927 13.4927 k = 0.0000 0.0000 0.2688 ( 1195 PWs) bands (ev): -4.3084 -4.3084 -3.7688 -3.7688 4.2867 4.2867 5.8850 5.8850 8.8007 8.8007 8.8717 8.8717 9.0079 9.0079 9.0712 9.0712 11.9976 11.9976 12.0473 12.0473 13.4382 13.4382 13.4710 13.4710 k = 0.0000 0.0000 0.2800 ( 1195 PWs) bands (ev): -4.2480 -4.2480 -3.8428 -3.8428 4.4784 4.4784 5.6784 5.6784 8.8117 8.8117 8.8653 8.8653 9.0183 9.0183 9.0661 9.0661 12.0069 12.0069 12.0442 12.0442 13.4239 13.4239 13.4511 13.4511 k = 0.0000 0.0000 0.2912 ( 1194 PWs) bands (ev): -4.1855 -4.1855 -3.9151 -3.9151 4.6728 4.6728 5.4734 5.4734 8.8223 8.8223 8.8581 8.8581 9.0281 9.0281 9.0601 9.0601 12.0154 12.0154 12.0404 12.0404 13.4149 13.4149 13.4330 13.4330 k = 0.0000 0.0000 0.3024 ( 1194 PWs) bands (ev): -4.1209 -4.1209 -3.9856 -3.9856 4.8697 4.8697 5.2701 5.2701 8.8322 8.8322 8.8502 8.8502 9.0373 9.0373 9.0533 9.0533 12.0230 12.0230 12.0355 12.0355 13.4113 13.4113 13.4204 13.4204 k = 0.0000 0.0000 0.3136 ( 1194 PWs) bands (ev): -4.0543 -4.0543 -4.0542 -4.0542 5.0688 5.0688 5.0688 5.0688 8.8415 8.8415 8.8415 8.8415 9.0457 9.0457 9.0457 9.0457 12.0297 12.0297 12.0297 12.0297 13.4132 13.4132 13.4132 13.4132 k = 0.0000 0.0000 0.3136 ( 1194 PWs) bands (ev): -4.0543 -4.0543 -4.0542 -4.0542 5.0688 5.0688 5.0688 5.0688 8.8415 8.8415 8.8415 8.8415 9.0457 9.0457 9.0457 9.0457 12.0297 12.0297 12.0297 12.0297 13.4132 13.4132 13.4132 13.4132 k = 0.0098 0.0057 0.3136 ( 1194 PWs) bands (ev): -4.0530 -4.0530 -4.0530 -4.0530 5.0694 5.0694 5.0694 5.0694 8.8328 8.8328 8.8328 8.8328 9.0366 9.0366 9.0366 9.0366 12.0418 12.0418 12.0418 12.0418 13.4131 13.4131 13.4131 13.4131 k = 0.0196 0.0113 0.3136 ( 1194 PWs) bands (ev): -4.0493 -4.0493 -4.0492 -4.0492 5.0709 5.0709 5.0709 5.0709 8.8053 8.8053 8.8053 8.8053 9.0116 9.0116 9.0116 9.0116 12.0769 12.0769 12.0769 12.0769 13.4068 13.4068 13.4068 13.4068 k = 0.0294 0.0170 0.3136 ( 1194 PWs) bands (ev): -4.0430 -4.0430 -4.0430 -4.0430 5.0734 5.0734 5.0734 5.0734 8.7555 8.7555 8.7555 8.7555 8.9768 8.9768 8.9768 8.9768 12.1312 12.1312 12.1312 12.1312 13.3922 13.3922 13.3923 13.3923 k = 0.0392 0.0226 0.3136 ( 1194 PWs) bands (ev): -4.0343 -4.0343 -4.0343 -4.0343 5.0768 5.0768 5.0768 5.0768 8.6811 8.6811 8.6811 8.6811 8.9380 8.9380 8.9380 8.9380 12.1988 12.1988 12.1988 12.1988 13.3751 13.3751 13.3751 13.3751 k = 0.0490 0.0283 0.3136 ( 1196 PWs) bands (ev): -4.0231 -4.0231 -4.0230 -4.0230 5.0809 5.0809 5.0809 5.0809 8.5832 8.5832 8.5832 8.5832 8.8982 8.8982 8.8982 8.8982 12.2720 12.2720 12.2720 12.2720 13.3616 13.3616 13.3616 13.3616 k = 0.0588 0.0340 0.3136 ( 1196 PWs) bands (ev): -4.0093 -4.0093 -4.0093 -4.0093 5.0857 5.0857 5.0857 5.0857 8.4662 8.4662 8.4662 8.4662 8.8573 8.8573 8.8573 8.8573 12.3407 12.3407 12.3407 12.3407 13.3600 13.3600 13.3600 13.3600 k = 0.0686 0.0396 0.3136 ( 1200 PWs) bands (ev): -3.9932 -3.9932 -3.9931 -3.9931 5.0910 5.0910 5.0910 5.0910 8.3345 8.3345 8.3346 8.3346 8.8145 8.8145 8.8145 8.8145 12.3943 12.3943 12.3943 12.3943 13.3794 13.3794 13.3794 13.3794 k = 0.0784 0.0453 0.3136 ( 1202 PWs) bands (ev): -3.9745 -3.9745 -3.9745 -3.9745 5.0964 5.0964 5.0964 5.0964 8.1923 8.1923 8.1923 8.1923 8.7692 8.7692 8.7692 8.7692 12.4234 12.4234 12.4235 12.4235 13.4278 13.4278 13.4278 13.4278 k = 0.0882 0.0509 0.3136 ( 1202 PWs) bands (ev): -3.9534 -3.9534 -3.9534 -3.9534 5.1016 5.1016 5.1016 5.1016 8.0427 8.0427 8.0427 8.0427 8.7213 8.7213 8.7213 8.7213 12.4243 12.4243 12.4243 12.4243 13.5078 13.5078 13.5078 13.5078 k = 0.0980 0.0566 0.3136 ( 1206 PWs) bands (ev): -3.9299 -3.9299 -3.9299 -3.9299 5.1062 5.1062 5.1062 5.1062 7.8883 7.8883 7.8883 7.8883 8.6709 8.6709 8.6709 8.6709 12.3993 12.3993 12.3993 12.3993 13.6161 13.6161 13.6161 13.6161 k = 0.1078 0.0623 0.3136 ( 1210 PWs) bands (ev): -3.9040 -3.9040 -3.9039 -3.9039 5.1097 5.1097 5.1097 5.1097 7.7314 7.7314 7.7314 7.7314 8.6182 8.6182 8.6182 8.6182 12.3541 12.3541 12.3541 12.3541 13.7460 13.7460 13.7460 13.7460 k = 0.1176 0.0679 0.3136 ( 1210 PWs) bands (ev): -3.8756 -3.8756 -3.8756 -3.8756 5.1114 5.1114 5.1114 5.1114 7.5741 7.5741 7.5741 7.5741 8.5636 8.5636 8.5636 8.5636 12.2948 12.2948 12.2948 12.2948 13.8905 13.8905 13.8905 13.8905 k = 0.1275 0.0736 0.3136 ( 1210 PWs) bands (ev): -3.8449 -3.8449 -3.8449 -3.8449 5.1103 5.1103 5.1103 5.1103 7.4182 7.4182 7.4182 7.4182 8.5072 8.5072 8.5072 8.5072 12.2258 12.2258 12.2258 12.2258 14.0438 14.0438 14.0438 14.0438 k = 0.1373 0.0792 0.3136 ( 1202 PWs) bands (ev): -3.8118 -3.8118 -3.8118 -3.8118 5.1055 5.1055 5.1055 5.1055 7.2659 7.2659 7.2659 7.2659 8.4496 8.4496 8.4496 8.4496 12.1507 12.1507 12.1507 12.1507 14.2008 14.2008 14.2008 14.2008 k = 0.1471 0.0849 0.3136 ( 1202 PWs) bands (ev): -3.7764 -3.7764 -3.7763 -3.7763 5.0955 5.0955 5.0955 5.0955 7.1189 7.1189 7.1189 7.1189 8.3910 8.3910 8.3910 8.3910 12.0717 12.0717 12.0717 12.0717 14.3555 14.3555 14.3555 14.3555 k = 0.1569 0.0906 0.3136 ( 1202 PWs) bands (ev): -3.7386 -3.7386 -3.7386 -3.7386 5.0788 5.0788 5.0788 5.0788 6.9797 6.9797 6.9797 6.9797 8.3316 8.3316 8.3316 8.3316 11.9904 11.9904 11.9904 11.9904 14.5018 14.5018 14.5018 14.5018 k = 0.1667 0.0962 0.3136 ( 1202 PWs) bands (ev): -3.6986 -3.6986 -3.6986 -3.6986 5.0533 5.0533 5.0534 5.0534 6.8504 6.8504 6.8505 6.8505 8.2719 8.2719 8.2719 8.2719 11.9081 11.9081 11.9081 11.9081 14.6348 14.6348 14.6348 14.6348 k = 0.1765 0.1019 0.3136 ( 1198 PWs) bands (ev): -3.6564 -3.6564 -3.6564 -3.6564 5.0173 5.0173 5.0173 5.0173 6.7336 6.7336 6.7336 6.7336 8.2121 8.2121 8.2121 8.2121 11.8258 11.8258 11.8258 11.8258 14.7565 14.7565 14.7565 14.7565 k = 0.1863 0.1075 0.3136 ( 1196 PWs) bands (ev): -3.6120 -3.6120 -3.6119 -3.6119 4.9686 4.9686 4.9686 4.9686 6.6314 6.6314 6.6314 6.6314 8.1524 8.1524 8.1524 8.1524 11.7439 11.7439 11.7439 11.7439 14.8666 14.8666 14.8666 14.8666 k = 0.1961 0.1132 0.3136 ( 1188 PWs) bands (ev): -3.5654 -3.5654 -3.5654 -3.5654 4.9058 4.9058 4.9058 4.9058 6.5456 6.5456 6.5456 6.5456 8.0931 8.0931 8.0931 8.0931 11.6631 11.6631 11.6632 11.6632 14.9522 14.9522 14.9522 14.9522 k = 0.2059 0.1189 0.3136 ( 1192 PWs) bands (ev): -3.5167 -3.5167 -3.5167 -3.5167 4.8283 4.8283 4.8283 4.8283 6.4771 6.4771 6.4771 6.4771 8.0343 8.0343 8.0344 8.0344 11.5838 11.5838 11.5838 11.5838 14.9919 14.9919 14.9919 14.9919 k = 0.2157 0.1245 0.3136 ( 1196 PWs) bands (ev): -3.4660 -3.4660 -3.4659 -3.4659 4.7364 4.7364 4.7364 4.7364 6.4257 6.4257 6.4257 6.4257 7.9764 7.9764 7.9764 7.9764 11.5062 11.5062 11.5062 11.5062 14.9809 14.9809 14.9809 14.9809 k = 0.2255 0.1302 0.3136 ( 1200 PWs) bands (ev): -3.4132 -3.4132 -3.4132 -3.4132 4.6312 4.6312 4.6312 4.6312 6.3904 6.3904 6.3904 6.3904 7.9193 7.9193 7.9193 7.9193 11.4308 11.4308 11.4308 11.4308 14.9262 14.9262 14.9262 14.9262 k = 0.2353 0.1358 0.3136 ( 1210 PWs) bands (ev): -3.3586 -3.3586 -3.3586 -3.3586 4.5146 4.5146 4.5146 4.5146 6.3696 6.3696 6.3696 6.3696 7.8633 7.8633 7.8633 7.8633 11.3575 11.3575 11.3575 11.3575 14.8382 14.8382 14.8382 14.8382 k = 0.2451 0.1415 0.3136 ( 1206 PWs) bands (ev): -3.3021 -3.3021 -3.3021 -3.3021 4.3887 4.3887 4.3887 4.3887 6.3612 6.3612 6.3612 6.3612 7.8086 7.8086 7.8086 7.8086 11.2870 11.2870 11.2870 11.2870 14.7271 14.7271 14.7271 14.7271 k = 0.2549 0.1472 0.3136 ( 1200 PWs) bands (ev): -3.2439 -3.2439 -3.2439 -3.2439 4.2556 4.2556 4.2556 4.2556 6.3632 6.3632 6.3632 6.3632 7.7552 7.7552 7.7552 7.7552 11.2191 11.2191 11.2191 11.2191 14.6007 14.6007 14.6007 14.6007 k = 0.2647 0.1528 0.3136 ( 1200 PWs) bands (ev): -3.1840 -3.1840 -3.1840 -3.1840 4.1173 4.1173 4.1173 4.1173 6.3738 6.3738 6.3738 6.3738 7.7033 7.7033 7.7033 7.7033 11.1540 11.1540 11.1541 11.1541 14.4645 14.4645 14.4645 14.4645 k = 0.2745 0.1585 0.3136 ( 1202 PWs) bands (ev): -3.1226 -3.1226 -3.1226 -3.1226 3.9754 3.9754 3.9754 3.9754 6.3913 6.3913 6.3914 6.3914 7.6529 7.6529 7.6530 7.6530 11.0918 11.0918 11.0918 11.0918 14.3226 14.3226 14.3226 14.3226 k = 0.2843 0.1641 0.3136 ( 1202 PWs) bands (ev): -3.0598 -3.0598 -3.0597 -3.0597 3.8312 3.8312 3.8312 3.8312 6.4145 6.4145 6.4145 6.4145 7.6043 7.6043 7.6043 7.6043 11.0327 11.0327 11.0327 11.0327 14.1777 14.1777 14.1777 14.1777 k = 0.2941 0.1698 0.3136 ( 1202 PWs) bands (ev): -2.9956 -2.9956 -2.9956 -2.9956 3.6861 3.6861 3.6861 3.6861 6.4422 6.4422 6.4423 6.4423 7.5574 7.5574 7.5574 7.5574 10.9767 10.9767 10.9768 10.9768 14.0317 14.0317 14.0317 14.0317 k = 0.3039 0.1755 0.3136 ( 1202 PWs) bands (ev): -2.9304 -2.9304 -2.9304 -2.9304 3.5409 3.5409 3.5409 3.5409 6.4735 6.4735 6.4735 6.4735 7.5124 7.5124 7.5124 7.5124 10.9241 10.9241 10.9241 10.9241 13.8861 13.8861 13.8861 13.8861 k = 0.3137 0.1811 0.3136 ( 1202 PWs) bands (ev): -2.8642 -2.8642 -2.8642 -2.8642 3.3964 3.3964 3.3964 3.3964 6.5076 6.5076 6.5076 6.5076 7.4693 7.4693 7.4693 7.4693 10.8747 10.8747 10.8747 10.8747 13.7417 13.7417 13.7418 13.7418 k = 0.3235 0.1868 0.3136 ( 1202 PWs) bands (ev): -2.7972 -2.7972 -2.7972 -2.7972 3.2535 3.2535 3.2535 3.2535 6.5438 6.5438 6.5438 6.5438 7.4282 7.4282 7.4282 7.4282 10.8286 10.8286 10.8286 10.8286 13.5996 13.5996 13.5996 13.5996 k = 0.3333 0.1925 0.3136 ( 1202 PWs) bands (ev): -2.7298 -2.7298 -2.7297 -2.7297 3.1128 3.1128 3.1128 3.1128 6.5814 6.5814 6.5814 6.5814 7.3891 7.3891 7.3892 7.3892 10.7859 10.7859 10.7860 10.7860 13.4604 13.4604 13.4604 13.4604 k = 0.3431 0.1981 0.3136 ( 1198 PWs) bands (ev): -2.6620 -2.6620 -2.6620 -2.6620 2.9749 2.9749 2.9749 2.9749 6.6199 6.6199 6.6200 6.6200 7.3523 7.3523 7.3523 7.3523 10.7468 10.7468 10.7468 10.7468 13.3247 13.3247 13.3247 13.3247 k = 0.3529 0.2038 0.3136 ( 1198 PWs) bands (ev): -2.5943 -2.5943 -2.5943 -2.5943 2.8403 2.8403 2.8404 2.8404 6.6589 6.6589 6.6589 6.6589 7.3176 7.3176 7.3176 7.3176 10.7111 10.7111 10.7111 10.7111 13.1929 13.1929 13.1930 13.1930 k = 0.3627 0.2094 0.3136 ( 1202 PWs) bands (ev): -2.5270 -2.5270 -2.5270 -2.5270 2.7097 2.7097 2.7097 2.7097 6.6977 6.6977 6.6977 6.6977 7.2853 7.2853 7.2853 7.2853 10.6788 10.6788 10.6788 10.6788 13.0657 13.0657 13.0657 13.0657 k = 0.3725 0.2151 0.3136 ( 1202 PWs) bands (ev): -2.4605 -2.4605 -2.4604 -2.4604 2.5836 2.5836 2.5836 2.5836 6.7359 6.7359 6.7359 6.7359 7.2553 7.2553 7.2553 7.2553 10.6501 10.6501 10.6501 10.6501 12.9436 12.9436 12.9436 12.9436 k = 0.3824 0.2208 0.3136 ( 1198 PWs) bands (ev): -2.3951 -2.3951 -2.3950 -2.3950 2.4626 2.4626 2.4626 2.4626 6.7730 6.7730 6.7730 6.7730 7.2278 7.2278 7.2279 7.2279 10.6249 10.6249 10.6249 10.6249 12.8270 12.8270 12.8270 12.8270 k = 0.3922 0.2264 0.3136 ( 1194 PWs) bands (ev): -2.3313 -2.3313 -2.3313 -2.3313 2.3473 2.3473 2.3473 2.3473 6.8084 6.8084 6.8084 6.8084 7.2030 7.2030 7.2030 7.2030 10.6029 10.6029 10.6029 10.6029 12.7165 12.7165 12.7165 12.7165 k = 0.4020 0.2321 0.3136 ( 1198 PWs) bands (ev): -2.2697 -2.2697 -2.2697 -2.2697 2.2384 2.2384 2.2384 2.2384 6.8417 6.8417 6.8417 6.8417 7.1810 7.1810 7.1810 7.1810 10.5842 10.5842 10.5842 10.5842 12.6124 12.6124 12.6124 12.6124 k = 0.4118 0.2377 0.3136 ( 1198 PWs) bands (ev): -2.2109 -2.2109 -2.2109 -2.2109 2.1365 2.1365 2.1365 2.1365 6.8723 6.8723 6.8723 6.8723 7.1619 7.1619 7.1619 7.1619 10.5686 10.5686 10.5686 10.5686 12.5156 12.5156 12.5156 12.5156 k = 0.4216 0.2434 0.3136 ( 1202 PWs) bands (ev): -2.1555 -2.1555 -2.1555 -2.1555 2.0423 2.0423 2.0423 2.0423 6.8995 6.8995 6.8995 6.8995 7.1461 7.1461 7.1461 7.1461 10.5558 10.5558 10.5558 10.5558 12.4264 12.4264 12.4264 12.4264 k = 0.4314 0.2491 0.3136 ( 1206 PWs) bands (ev): -2.1042 -2.1042 -2.1041 -2.1041 1.9566 1.9566 1.9566 1.9566 6.9228 6.9228 6.9228 6.9228 7.1338 7.1338 7.1338 7.1338 10.5457 10.5457 10.5457 10.5457 12.3456 12.3456 12.3456 12.3456 k = 0.4412 0.2547 0.3136 ( 1202 PWs) bands (ev): -2.0576 -2.0576 -2.0576 -2.0576 1.8803 1.8803 1.8803 1.8803 6.9416 6.9416 6.9416 6.9416 7.1252 7.1252 7.1252 7.1252 10.5381 10.5381 10.5381 10.5381 12.2739 12.2739 12.2739 12.2739 k = 0.4510 0.2604 0.3136 ( 1202 PWs) bands (ev): -2.0167 -2.0167 -2.0166 -2.0166 1.8139 1.8139 1.8139 1.8139 6.9558 6.9558 6.9558 6.9558 7.1203 7.1203 7.1203 7.1203 10.5325 10.5325 10.5325 10.5325 12.2117 12.2117 12.2117 12.2117 k = 0.4608 0.2660 0.3136 ( 1206 PWs) bands (ev): -1.9819 -1.9819 -1.9819 -1.9819 1.7584 1.7584 1.7584 1.7584 6.9654 6.9654 6.9654 6.9654 7.1185 7.1185 7.1186 7.1186 10.5285 10.5285 10.5285 10.5285 12.1597 12.1597 12.1597 12.1597 k = 0.4706 0.2717 0.3136 ( 1206 PWs) bands (ev): -1.9541 -1.9541 -1.9541 -1.9541 1.7144 1.7144 1.7144 1.7144 6.9714 6.9714 6.9714 6.9714 7.1190 7.1190 7.1190 7.1190 10.5259 10.5259 10.5259 10.5259 12.1185 12.1185 12.1185 12.1185 k = 0.4804 0.2774 0.3136 ( 1206 PWs) bands (ev): -1.9338 -1.9338 -1.9338 -1.9338 1.6825 1.6825 1.6825 1.6825 6.9746 6.9746 6.9746 6.9746 7.1205 7.1205 7.1205 7.1205 10.5243 10.5243 10.5244 10.5244 12.0887 12.0887 12.0887 12.0887 k = 0.4902 0.2830 0.3136 ( 1208 PWs) bands (ev): -1.9214 -1.9214 -1.9214 -1.9214 1.6632 1.6632 1.6632 1.6632 6.9761 6.9761 6.9761 6.9761 7.1218 7.1218 7.1218 7.1218 10.5235 10.5235 10.5235 10.5235 12.0706 12.0706 12.0706 12.0706 k = 0.5000 0.2887 0.3136 ( 1216 PWs) bands (ev): -1.9172 -1.9172 -1.9172 -1.9172 1.6567 1.6567 1.6567 1.6567 6.9766 6.9766 6.9766 6.9766 7.1223 7.1223 7.1224 7.1224 10.5230 10.5230 10.5230 10.5230 12.0644 12.0644 12.0644 12.0644 k = 0.5000 0.2887 0.3136 ( 1216 PWs) bands (ev): -1.9172 -1.9172 -1.9172 -1.9172 1.6567 1.6567 1.6567 1.6567 6.9766 6.9766 6.9766 6.9766 7.1223 7.1223 7.1224 7.1224 10.5230 10.5230 10.5230 10.5230 12.0644 12.0644 12.0644 12.0644 k = 0.4944 0.2983 0.3136 ( 1208 PWs) bands (ev): -1.9164 -1.9164 -1.9164 -1.9164 1.6573 1.6573 1.6584 1.6584 6.8809 6.8809 6.9172 6.9172 7.1721 7.1721 7.2160 7.2160 10.5249 10.5249 10.5283 10.5283 12.0705 12.0705 12.0740 12.0740 k = 0.4889 0.3079 0.3136 ( 1204 PWs) bands (ev): -1.9140 -1.9140 -1.9140 -1.9140 1.6603 1.6603 1.6624 1.6624 6.7514 6.7514 6.7877 6.7877 7.2803 7.2803 7.3317 7.3317 10.5337 10.5337 10.5404 10.5404 12.0921 12.0921 12.0990 12.0990 k = 0.4833 0.3175 0.3136 ( 1208 PWs) bands (ev): -1.9100 -1.9100 -1.9099 -1.9099 1.6656 1.6656 1.6687 1.6687 6.6131 6.6131 6.6465 6.6465 7.3892 7.3892 7.4447 7.4447 10.5490 10.5490 10.5587 10.5587 12.1289 12.1289 12.1394 12.1394 k = 0.4778 0.3272 0.3136 ( 1208 PWs) bands (ev): -1.9045 -1.9045 -1.9043 -1.9043 1.6732 1.6732 1.6773 1.6773 6.4696 6.4696 6.4995 6.4995 7.4931 7.4931 7.5521 7.5521 10.5704 10.5704 10.5826 10.5826 12.1815 12.1815 12.1955 12.1955 k = 0.4722 0.3368 0.3136 ( 1204 PWs) bands (ev): -1.8973 -1.8973 -1.8972 -1.8972 1.6831 1.6831 1.6883 1.6883 6.3222 6.3222 6.3485 6.3485 7.5911 7.5911 7.6529 7.6529 10.5971 10.5971 10.6114 10.6114 12.2498 12.2498 12.2675 12.2675 k = 0.4667 0.3464 0.3136 ( 1212 PWs) bands (ev): -1.8887 -1.8887 -1.8885 -1.8885 1.6953 1.6953 1.7016 1.7016 6.1717 6.1717 6.1945 6.1945 7.6828 7.6828 7.7472 7.7472 10.6282 10.6282 10.6440 10.6440 12.3338 12.3338 12.3551 12.3551 k = 0.4611 0.3560 0.3136 ( 1212 PWs) bands (ev): -1.8786 -1.8786 -1.8783 -1.8783 1.7096 1.7096 1.7171 1.7171 6.0191 6.0191 6.0385 6.0385 7.7686 7.7686 7.8351 7.8351 10.6631 10.6631 10.6800 10.6800 12.4334 12.4334 12.4583 12.4583 k = 0.4556 0.3657 0.3136 ( 1208 PWs) bands (ev): -1.8670 -1.8670 -1.8667 -1.8667 1.7262 1.7262 1.7349 1.7349 5.8650 5.8650 5.8811 5.8811 7.8487 7.8487 7.9168 7.9168 10.7009 10.7009 10.7184 10.7184 12.5484 12.5484 12.5770 12.5770 k = 0.4500 0.3753 0.3136 ( 1208 PWs) bands (ev): -1.8541 -1.8541 -1.8538 -1.8538 1.7449 1.7449 1.7549 1.7549 5.7100 5.7100 5.7229 5.7229 7.9234 7.9234 7.9929 7.9929 10.7409 10.7409 10.7588 10.7588 12.6783 12.6783 12.7103 12.7103 k = 0.4444 0.3849 0.3136 ( 1212 PWs) bands (ev): -1.8399 -1.8399 -1.8395 -1.8395 1.7658 1.7658 1.7771 1.7771 5.5548 5.5548 5.5646 5.5646 7.9932 7.9932 8.0637 8.0637 10.7827 10.7827 10.8007 10.8007 12.8221 12.8221 12.8574 12.8574 k = 0.4389 0.3945 0.3136 ( 1212 PWs) bands (ev): -1.8245 -1.8245 -1.8240 -1.8240 1.7887 1.7887 1.8014 1.8014 5.4001 5.4001 5.4068 5.4068 8.0586 8.0586 8.1299 8.1299 10.8260 10.8260 10.8437 10.8437 12.9797 12.9797 13.0181 13.0181 k = 0.4333 0.4041 0.3136 ( 1212 PWs) bands (ev): -1.8079 -1.8079 -1.8074 -1.8074 1.8135 1.8135 1.8278 1.8278 5.2463 5.2463 5.2500 5.2500 8.1201 8.1201 8.1919 8.1919 10.8703 10.8703 10.8878 10.8878 13.1498 13.1498 13.1912 13.1912 k = 0.4278 0.4138 0.3136 ( 1216 PWs) bands (ev): -1.7903 -1.7903 -1.7898 -1.7898 1.8402 1.8402 1.8562 1.8562 5.0940 5.0940 5.0948 5.0948 8.1780 8.1780 8.2502 8.2502 10.9157 10.9157 10.9328 10.9328 13.3315 13.3315 13.3757 13.3757 k = 0.4222 0.4234 0.3136 ( 1216 PWs) bands (ev): -1.7719 -1.7719 -1.7712 -1.7712 1.8687 1.8687 1.8864 1.8864 4.9416 4.9416 4.9439 4.9439 8.2328 8.2328 8.3052 8.3052 10.9621 10.9621 10.9788 10.9788 13.5237 13.5237 13.5708 13.5708 k = 0.4167 0.4330 0.3136 ( 1216 PWs) bands (ev): -1.7526 -1.7526 -1.7519 -1.7519 1.8988 1.8988 1.9185 1.9185 4.7911 4.7911 4.7964 4.7964 8.2848 8.2848 8.3573 8.3573 11.0094 11.0094 11.0258 11.0258 13.7245 13.7245 13.7747 13.7747 k = 0.4111 0.4426 0.3136 ( 1222 PWs) bands (ev): -1.7327 -1.7327 -1.7319 -1.7319 1.9304 1.9304 1.9522 1.9522 4.6437 4.6437 4.6520 4.6520 8.3342 8.3342 8.4069 8.4069 11.0577 11.0577 11.0737 11.0737 13.7805 13.7805 13.7841 13.7841 k = 0.4056 0.4523 0.3136 ( 1222 PWs) bands (ev): -1.7123 -1.7123 -1.7115 -1.7115 1.9633 1.9633 1.9875 1.9875 4.5001 4.5001 4.5116 4.5116 8.3813 8.3813 8.4540 8.4540 11.1069 11.1069 11.1227 11.1227 13.6196 13.6196 13.6248 13.6248 k = 0.4000 0.4619 0.3136 ( 1222 PWs) bands (ev): -1.6917 -1.6917 -1.6908 -1.6908 1.9972 1.9972 2.0240 2.0240 4.3607 4.3607 4.3755 4.3755 8.4262 8.4262 8.4989 8.4989 11.1572 11.1572 11.1728 11.1728 13.4622 13.4622 13.4673 13.4673 k = 0.3944 0.4715 0.3136 ( 1222 PWs) bands (ev): -1.6710 -1.6710 -1.6700 -1.6700 2.0319 2.0319 2.0615 2.0615 4.2262 4.2262 4.2446 4.2446 8.4688 8.4688 8.5416 8.5416 11.2084 11.2084 11.2238 11.2238 13.3093 13.3093 13.3142 13.3142 k = 0.3889 0.4811 0.3136 ( 1220 PWs) bands (ev): -1.6505 -1.6505 -1.6493 -1.6493 2.0669 2.0669 2.0997 2.0997 4.0974 4.0974 4.1195 4.1195 8.5093 8.5093 8.5821 8.5821 11.2604 11.2604 11.2759 11.2759 13.1615 13.1615 13.1661 13.1661 k = 0.3833 0.4907 0.3136 ( 1220 PWs) bands (ev): -1.6303 -1.6303 -1.6291 -1.6291 2.1019 2.1019 2.1382 2.1382 3.9751 3.9751 4.0012 4.0012 8.5474 8.5474 8.6204 8.6204 11.3132 11.3132 11.3288 11.3288 13.0192 13.0192 13.0236 13.0236 k = 0.3778 0.5004 0.3136 ( 1216 PWs) bands (ev): -1.6108 -1.6108 -1.6095 -1.6095 2.1362 2.1362 2.1764 2.1764 3.8601 3.8601 3.8905 3.8905 8.5831 8.5831 8.6562 8.6562 11.3666 11.3666 11.3825 11.3825 12.8834 12.8834 12.8876 12.8876 k = 0.3722 0.5100 0.3136 ( 1216 PWs) bands (ev): -1.5923 -1.5923 -1.5910 -1.5910 2.1691 2.1691 2.2136 2.2136 3.7536 3.7536 3.7886 3.7886 8.6161 8.6161 8.6894 8.6894 11.4201 11.4201 11.4365 11.4365 12.7547 12.7547 12.7590 12.7590 k = 0.3667 0.5196 0.3136 ( 1220 PWs) bands (ev): -1.5751 -1.5751 -1.5737 -1.5737 2.1999 2.1999 2.2490 2.2490 3.6568 3.6568 3.6966 3.6966 8.6461 8.6461 8.7197 8.7197 11.4732 11.4732 11.4903 11.4903 12.6342 12.6342 12.6388 12.6388 k = 0.3611 0.5292 0.3136 ( 1216 PWs) bands (ev): -1.5595 -1.5595 -1.5580 -1.5580 2.2277 2.2277 2.2815 2.2815 3.5712 3.5712 3.6160 3.6160 8.6728 8.6728 8.7466 8.7466 11.5249 11.5249 11.5431 11.5431 12.5237 12.5237 12.5287 12.5287 k = 0.3556 0.5389 0.3136 ( 1220 PWs) bands (ev): -1.5459 -1.5459 -1.5443 -1.5443 2.2514 2.2514 2.3099 2.3099 3.4984 3.4984 3.5480 3.5480 8.6957 8.6957 8.7698 8.7698 11.5738 11.5738 11.5933 11.5933 12.4247 12.4247 12.4307 12.4307 k = 0.3500 0.5485 0.3136 ( 1220 PWs) bands (ev): -1.5347 -1.5347 -1.5330 -1.5330 2.2702 2.2702 2.3330 2.3330 3.4400 3.4400 3.4941 3.4941 8.7144 8.7144 8.7887 8.7887 11.6175 11.6175 11.6388 11.6388 12.3402 12.3402 12.3476 12.3476 k = 0.3444 0.5581 0.3136 ( 1224 PWs) bands (ev): -1.5262 -1.5262 -1.5245 -1.5245 2.2835 2.2835 2.3498 2.3498 3.3976 3.3976 3.4552 3.4552 8.7284 8.7284 8.8029 8.8029 11.6528 11.6528 11.6760 11.6760 12.2745 12.2745 12.2836 12.2836 k = 0.3389 0.5677 0.3136 ( 1224 PWs) bands (ev): -1.5208 -1.5208 -1.5191 -1.5191 2.2910 2.2910 2.3595 2.3595 3.3722 3.3722 3.4321 3.4321 8.7371 8.7371 8.8118 8.8118 11.6755 11.6755 11.7005 11.7005 12.2325 12.2325 12.2430 12.2430 k = 0.3333 0.5774 0.3136 ( 1224 PWs) bands (ev): -1.5190 -1.5190 -1.5172 -1.5172 2.2932 2.2932 2.3625 2.3625 3.3638 3.3638 3.4245 3.4245 8.7402 8.7402 8.8149 8.8149 11.6830 11.6830 11.7087 11.7087 12.2182 12.2182 12.2294 12.2294 k = 0.3333 0.5774 0.3136 ( 1224 PWs) bands (ev): -1.5190 -1.5190 -1.5172 -1.5172 2.2932 2.2932 2.3625 2.3625 3.3638 3.3638 3.4245 3.4245 8.7402 8.7402 8.8149 8.8149 11.6830 11.6830 11.7087 11.7087 12.2182 12.2182 12.2294 12.2294 k = 0.3277 0.5676 0.3136 ( 1224 PWs) bands (ev): -1.5210 -1.5210 -1.5193 -1.5193 2.2914 2.2914 2.3600 2.3600 3.3720 3.3720 3.4320 3.4320 8.7369 8.7369 8.8115 8.8115 11.6765 11.6765 11.7015 11.7015 12.2318 12.2318 12.2423 12.2423 k = 0.3220 0.5578 0.3136 ( 1224 PWs) bands (ev): -1.5274 -1.5274 -1.5257 -1.5257 2.2870 2.2870 2.3536 2.3536 3.3955 3.3955 3.4534 3.4534 8.7269 8.7269 8.8013 8.8013 11.6609 11.6609 11.6844 11.6844 12.2680 12.2680 12.2773 12.2773 k = 0.3164 0.5480 0.3136 ( 1220 PWs) bands (ev): -1.5384 -1.5384 -1.5367 -1.5367 2.2820 2.2820 2.3458 2.3458 3.4321 3.4321 3.4871 3.4871 8.7098 8.7098 8.7839 8.7839 11.6429 11.6429 11.6644 11.6644 12.3202 12.3202 12.3281 12.3281 k = 0.3107 0.5382 0.3136 ( 1216 PWs) bands (ev): -1.5542 -1.5542 -1.5526 -1.5526 2.2783 2.2783 2.3389 2.3389 3.4798 3.4798 3.5315 3.5315 8.6857 8.6857 8.7592 8.7592 11.6272 11.6272 11.6468 11.6468 12.3830 12.3830 12.3898 12.3898 k = 0.3051 0.5284 0.3136 ( 1204 PWs) bands (ev): -1.5750 -1.5750 -1.5735 -1.5735 2.2778 2.2778 2.3350 2.3350 3.5366 3.5366 3.5848 3.5848 8.6545 8.6545 8.7273 8.7273 11.6171 11.6171 11.6349 11.6349 12.4533 12.4533 12.4591 12.4591 k = 0.2994 0.5186 0.3136 ( 1200 PWs) bands (ev): -1.6009 -1.6009 -1.5995 -1.5995 2.2817 2.2817 2.3355 2.3355 3.6011 3.6011 3.6457 3.6457 8.6165 8.6165 8.6885 8.6885 11.6141 11.6141 11.6302 11.6302 12.5288 12.5288 12.5340 12.5340 k = 0.2938 0.5089 0.3136 ( 1206 PWs) bands (ev): -1.6318 -1.6318 -1.6306 -1.6306 2.2911 2.2911 2.3417 2.3417 3.6719 3.6719 3.7130 3.7130 8.5721 8.5721 8.6432 8.6432 11.6192 11.6192 11.6335 11.6335 12.6080 12.6080 12.6129 12.6129 k = 0.2881 0.4991 0.3136 ( 1202 PWs) bands (ev): -1.6677 -1.6677 -1.6666 -1.6666 2.3070 2.3070 2.3545 2.3545 3.7481 3.7481 3.7859 3.7859 8.5218 8.5218 8.5920 8.5920 11.6325 11.6325 11.6452 11.6452 12.6904 12.6904 12.6950 12.6950 k = 0.2825 0.4893 0.3136 ( 1206 PWs) bands (ev): -1.7084 -1.7084 -1.7074 -1.7074 2.3296 2.3296 2.3743 2.3743 3.8288 3.8288 3.8635 3.8635 8.4664 8.4664 8.5356 8.5356 11.6535 11.6535 11.6647 11.6647 12.7750 12.7750 12.7796 12.7796 k = 0.2768 0.4795 0.3136 ( 1210 PWs) bands (ev): -1.7535 -1.7535 -1.7527 -1.7527 2.3594 2.3594 2.4015 2.4015 3.9136 3.9136 3.9452 3.9452 8.4064 8.4064 8.4747 8.4747 11.6820 11.6820 11.6917 11.6917 12.8614 12.8614 12.8661 12.8661 k = 0.2712 0.4697 0.3136 ( 1206 PWs) bands (ev): -1.8029 -1.8029 -1.8022 -1.8022 2.3965 2.3965 2.4362 2.4362 4.0018 4.0018 4.0305 4.0305 8.3427 8.3427 8.4101 8.4101 11.7173 11.7173 11.7256 11.7256 12.9494 12.9494 12.9544 12.9544 k = 0.2655 0.4599 0.3136 ( 1206 PWs) bands (ev): -1.8561 -1.8561 -1.8555 -1.8555 2.4408 2.4408 2.4783 2.4783 4.0932 4.0932 4.1190 4.1190 8.2759 8.2759 8.3427 8.3427 11.7586 11.7586 11.7657 11.7657 13.0381 13.0381 13.0436 13.0436 k = 0.2599 0.4501 0.3136 ( 1206 PWs) bands (ev): -1.9128 -1.9128 -1.9123 -1.9123 2.4921 2.4921 2.5276 2.5276 4.1872 4.1872 4.2103 4.2103 8.2069 8.2069 8.2731 8.2731 11.8050 11.8050 11.8111 11.8111 13.1272 13.1272 13.1332 13.1332 k = 0.2542 0.4404 0.3136 ( 1206 PWs) bands (ev): -1.9725 -1.9725 -1.9722 -1.9722 2.5504 2.5504 2.5839 2.5839 4.2837 4.2837 4.3041 4.3041 8.1364 8.1364 8.2021 8.2021 11.8558 11.8558 11.8611 11.8611 13.2162 13.2162 13.2229 13.2229 k = 0.2486 0.4306 0.3136 ( 1202 PWs) bands (ev): -2.0349 -2.0349 -2.0347 -2.0347 2.6152 2.6152 2.6469 2.6469 4.3823 4.3823 4.3999 4.3999 8.0650 8.0650 8.1305 8.1305 11.9101 11.9101 11.9148 11.9148 13.3044 13.3044 13.3119 13.3119 k = 0.2429 0.4208 0.3136 ( 1204 PWs) bands (ev): -2.0996 -2.0996 -2.0994 -2.0994 2.6863 2.6863 2.7164 2.7164 4.4827 4.4827 4.4976 4.4976 7.9934 7.9934 8.0588 8.0588 11.9669 11.9669 11.9712 11.9712 13.3910 13.3910 13.3994 13.3994 k = 0.2373 0.4110 0.3136 ( 1208 PWs) bands (ev): -2.1662 -2.1662 -2.1660 -2.1660 2.7633 2.7633 2.7919 2.7919 4.5847 4.5847 4.5968 4.5968 7.9221 7.9221 7.9877 7.9877 12.0253 12.0253 12.0295 12.0295 13.4752 13.4752 13.4847 13.4847 k = 0.2316 0.4012 0.3136 ( 1204 PWs) bands (ev): -2.2342 -2.2342 -2.2341 -2.2341 2.8460 2.8460 2.8730 2.8730 4.6880 4.6880 4.6971 4.6971 7.8520 7.8520 7.9179 7.9179 12.0846 12.0846 12.0890 12.0890 13.5559 13.5559 13.5664 13.5664 k = 0.2260 0.3914 0.3136 ( 1204 PWs) bands (ev): -2.3033 -2.3033 -2.3033 -2.3033 2.9339 2.9339 2.9595 2.9595 4.7923 4.7923 4.7984 4.7984 7.7834 7.7834 7.8500 7.8500 12.1438 12.1438 12.1487 12.1487 13.6316 13.6316 13.6432 13.6432 k = 0.2203 0.3816 0.3136 ( 1208 PWs) bands (ev): -2.3733 -2.3733 -2.3733 -2.3733 3.0267 3.0267 3.0509 3.0509 4.8973 4.8973 4.9001 4.9001 7.7169 7.7169 7.7846 7.7846 12.2017 12.2017 12.2075 12.2075 13.7009 13.7009 13.7134 13.7134 k = 0.2147 0.3719 0.3136 ( 1208 PWs) bands (ev): -2.4438 -2.4438 -2.4437 -2.4437 3.1240 3.1240 3.1469 3.1469 5.0020 5.0020 5.0026 5.0026 7.6533 7.6533 7.7222 7.7222 12.2578 12.2578 12.2649 12.2649 13.7619 13.7619 13.7751 13.7751 k = 0.2090 0.3621 0.3136 ( 1212 PWs) bands (ev): -2.5145 -2.5145 -2.5144 -2.5144 3.2254 3.2254 3.2471 3.2471 5.1035 5.1035 5.1079 5.1079 7.5932 7.5932 7.6637 7.6637 12.3110 12.3110 12.3198 12.3198 13.8127 13.8127 13.8261 13.8261 k = 0.2034 0.3523 0.3136 ( 1212 PWs) bands (ev): -2.5852 -2.5852 -2.5850 -2.5850 3.3306 3.3306 3.3509 3.3509 5.2043 5.2043 5.2127 5.2127 7.5372 7.5372 7.6096 7.6096 12.3605 12.3605 12.3714 12.3714 13.8522 13.8522 13.8651 13.8651 k = 0.1977 0.3425 0.3136 ( 1204 PWs) bands (ev): -2.6555 -2.6555 -2.6553 -2.6553 3.4392 3.4392 3.4582 3.4582 5.3037 5.3037 5.3164 5.3164 7.4860 7.4860 7.5608 7.5608 12.4057 12.4057 12.4191 12.4191 13.8792 13.8792 13.8911 13.8911 k = 0.1921 0.3327 0.3136 ( 1202 PWs) bands (ev): -2.7253 -2.7253 -2.7251 -2.7251 3.5506 3.5506 3.5683 3.5683 5.4012 5.4012 5.4186 5.4186 7.4406 7.4406 7.5181 7.5181 12.4457 12.4457 12.4621 12.4621 13.8935 13.8935 13.9039 13.9039 k = 0.1864 0.3229 0.3136 ( 1202 PWs) bands (ev): -2.7944 -2.7944 -2.7943 -2.7943 3.6644 3.6644 3.6807 3.6807 5.4961 5.4961 5.5185 5.5185 7.4019 7.4019 7.4823 7.4823 12.4803 12.4803 12.5000 12.5000 13.8959 13.8959 13.9047 13.9047 k = 0.1808 0.3131 0.3136 ( 1194 PWs) bands (ev): -2.8627 -2.8627 -2.8625 -2.8625 3.7801 3.7801 3.7950 3.7950 5.5879 5.5879 5.6155 5.6155 7.3708 7.3708 7.4545 7.4545 12.5094 12.5094 12.5327 12.5327 13.8880 13.8880 13.8954 13.8954 k = 0.1751 0.3034 0.3136 ( 1194 PWs) bands (ev): -2.9299 -2.9299 -2.9297 -2.9297 3.8971 3.8971 3.9106 3.9106 5.6757 5.6757 5.7089 5.7089 7.3484 7.3484 7.4356 7.4356 12.5327 12.5327 12.5597 12.5597 13.8711 13.8711 13.8774 13.8774 k = 0.1695 0.2936 0.3136 ( 1194 PWs) bands (ev): -2.9959 -2.9959 -2.9957 -2.9957 4.0146 4.0146 4.0266 4.0266 5.7593 5.7593 5.7980 5.7980 7.3359 7.3359 7.4265 7.4265 12.5506 12.5506 12.5816 12.5816 13.8472 13.8472 13.8528 13.8528 k = 0.1638 0.2838 0.3136 ( 1194 PWs) bands (ev): -3.0606 -3.0606 -3.0604 -3.0604 4.1318 4.1318 4.1423 4.1423 5.8383 5.8383 5.8823 5.8823 7.3342 7.3342 7.4281 7.4281 12.5636 12.5636 12.5985 12.5985 13.8179 13.8179 13.8231 13.8231 k = 0.1582 0.2740 0.3136 ( 1198 PWs) bands (ev): -3.1238 -3.1238 -3.1237 -3.1237 4.2478 4.2478 4.2566 4.2566 5.9127 5.9127 5.9618 5.9618 7.3443 7.3443 7.4410 7.4410 12.5723 12.5723 12.6110 12.6110 13.7844 13.7844 13.7895 13.7895 k = 0.1525 0.2642 0.3136 ( 1196 PWs) bands (ev): -3.1855 -3.1855 -3.1854 -3.1854 4.3613 4.3613 4.3685 4.3685 5.9833 5.9833 6.0367 6.0367 7.3665 7.3665 7.4653 7.4653 12.5776 12.5776 12.6201 12.6201 13.7479 13.7479 13.7533 13.7533 k = 0.1469 0.2544 0.3136 ( 1196 PWs) bands (ev): -3.2456 -3.2456 -3.2455 -3.2455 4.4711 4.4711 4.4767 4.4767 6.0511 6.0511 6.1080 6.1080 7.4009 7.4009 7.5009 7.5009 12.5799 12.5799 12.6260 12.6260 13.7094 13.7094 13.7151 13.7151 k = 0.1412 0.2446 0.3136 ( 1196 PWs) bands (ev): -3.3039 -3.3039 -3.3038 -3.3038 4.5756 4.5756 4.5796 4.5796 6.1179 6.1179 6.1773 6.1773 7.4468 7.4468 7.5472 7.5472 12.5804 12.5804 12.6298 12.6298 13.6694 13.6694 13.6756 13.6756 k = 0.1356 0.2349 0.3136 ( 1194 PWs) bands (ev): -3.3604 -3.3604 -3.3603 -3.3603 4.6733 4.6733 4.6757 4.6757 6.1860 6.1860 6.2470 6.2470 7.5033 7.5033 7.6030 7.6030 12.5796 12.5796 12.6320 12.6320 13.6286 13.6286 13.6353 13.6353 k = 0.1299 0.2251 0.3136 ( 1194 PWs) bands (ev): -3.4151 -3.4151 -3.4149 -3.4149 4.7625 4.7625 4.7635 4.7635 6.2578 6.2578 6.3195 6.3195 7.5690 7.5690 7.6671 7.6671 12.5782 12.5782 12.6335 12.6335 13.5875 13.5875 13.5948 13.5948 k = 0.1243 0.2153 0.3136 ( 1190 PWs) bands (ev): -3.4677 -3.4677 -3.4676 -3.4676 4.8416 4.8416 4.8417 4.8417 6.3359 6.3359 6.3973 6.3973 7.6421 7.6421 7.7381 7.7381 12.5770 12.5770 12.6348 12.6348 13.5465 13.5465 13.5545 13.5545 k = 0.1186 0.2055 0.3136 ( 1190 PWs) bands (ev): -3.5184 -3.5184 -3.5183 -3.5183 4.9091 4.9091 4.9100 4.9100 6.4221 6.4221 6.4826 6.4826 7.7209 7.7209 7.8144 7.8144 12.5764 12.5764 12.6364 12.6364 13.5059 13.5059 13.5146 13.5146 k = 0.1130 0.1957 0.3136 ( 1198 PWs) bands (ev): -3.5670 -3.5670 -3.5669 -3.5669 4.9656 4.9656 4.9669 4.9669 6.5178 6.5178 6.5768 6.5768 7.8040 7.8040 7.8945 7.8945 12.5767 12.5767 12.6387 12.6387 13.4662 13.4662 13.4755 13.4755 k = 0.1073 0.1859 0.3136 ( 1198 PWs) bands (ev): -3.6135 -3.6135 -3.6134 -3.6134 5.0111 5.0111 5.0127 5.0127 6.6235 6.6235 6.6807 6.6807 7.8899 7.8899 7.9771 7.9771 12.5784 12.5784 12.6421 12.6421 13.4276 13.4276 13.4377 13.4377 k = 0.1017 0.1761 0.3136 ( 1194 PWs) bands (ev): -3.6578 -3.6578 -3.6577 -3.6577 5.0464 5.0464 5.0480 5.0480 6.7393 6.7393 6.7943 6.7943 7.9771 7.9771 8.0609 8.0609 12.5815 12.5815 12.6464 12.6464 13.3907 13.3907 13.4015 13.4015 k = 0.0960 0.1664 0.3136 ( 1198 PWs) bands (ev): -3.6999 -3.6999 -3.6998 -3.6998 5.0727 5.0727 5.0742 5.0742 6.8642 6.8642 6.9169 6.9169 8.0647 8.0647 8.1448 8.1448 12.5857 12.5857 12.6515 12.6515 13.3557 13.3557 13.3672 13.3672 k = 0.0904 0.1566 0.3136 ( 1198 PWs) bands (ev): -3.7398 -3.7398 -3.7397 -3.7397 5.0911 5.0911 5.0925 5.0925 6.9972 6.9972 7.0475 7.0475 8.1514 8.1514 8.2279 8.2279 12.5908 12.5908 12.6568 12.6568 13.3231 13.3231 13.3351 13.3351 k = 0.0847 0.1468 0.3136 ( 1202 PWs) bands (ev): -3.7774 -3.7774 -3.7773 -3.7773 5.1032 5.1032 5.1043 5.1043 7.1370 7.1370 7.1850 7.1850 8.2365 8.2365 8.3092 8.3092 12.5958 12.5958 12.6615 12.6615 13.2938 13.2938 13.3061 13.3061 k = 0.0791 0.1370 0.3136 ( 1202 PWs) bands (ev): -3.8127 -3.8127 -3.8126 -3.8126 5.1101 5.1101 5.1109 5.1109 7.2823 7.2823 7.3280 7.3280 8.3192 8.3192 8.3879 8.3879 12.5997 12.5997 12.6642 12.6642 13.2685 13.2685 13.2808 13.2808 k = 0.0734 0.1272 0.3136 ( 1206 PWs) bands (ev): -3.8456 -3.8456 -3.8456 -3.8456 5.1129 5.1129 5.1136 5.1136 7.4317 7.4317 7.4751 7.4751 8.3989 8.3989 8.4633 8.4633 12.6006 12.6006 12.6627 12.6627 13.2485 13.2485 13.2601 13.2601 k = 0.0678 0.1174 0.3136 ( 1204 PWs) bands (ev): -3.8763 -3.8763 -3.8762 -3.8762 5.1127 5.1127 5.1133 5.1133 7.5838 7.5838 7.6249 7.6249 8.4748 8.4748 8.5350 8.5350 12.5962 12.5962 12.6546 12.6546 13.2352 13.2352 13.2454 13.2454 k = 0.0621 0.1076 0.3136 ( 1204 PWs) bands (ev): -3.9045 -3.9045 -3.9045 -3.9045 5.1104 5.1104 5.1108 5.1108 7.7371 7.7371 7.7759 7.7759 8.5467 8.5467 8.6023 8.6023 12.5840 12.5840 12.6370 12.6370 13.2298 13.2298 13.2376 13.2376 k = 0.0565 0.0979 0.3136 ( 1204 PWs) bands (ev): -3.9304 -3.9304 -3.9303 -3.9303 5.1065 5.1065 5.1068 5.1068 7.8902 7.8902 7.9265 7.9265 8.6141 8.6141 8.6650 8.6650 12.5614 12.5614 12.6074 12.6074 13.2330 13.2330 13.2378 13.2378 k = 0.0508 0.0881 0.3136 ( 1204 PWs) bands (ev): -3.9538 -3.9538 -3.9538 -3.9538 5.1016 5.1016 5.1018 5.1018 8.0412 8.0412 8.0749 8.0749 8.6769 8.6769 8.7228 8.7228 12.5262 12.5262 12.5643 12.5643 13.2446 13.2446 13.2461 13.2461 k = 0.0452 0.0783 0.3136 ( 1204 PWs) bands (ev): -3.9748 -3.9748 -3.9748 -3.9748 5.0963 5.0963 5.0965 5.0965 8.1882 8.1882 8.2190 8.2190 8.7351 8.7351 8.7757 8.7757 12.4778 12.4778 12.5077 12.5077 13.2618 13.2618 13.2634 13.2634 k = 0.0395 0.0685 0.3136 ( 1200 PWs) bands (ev): -3.9934 -3.9934 -3.9934 -3.9934 5.0909 5.0909 5.0910 5.0910 8.3286 8.3286 8.3561 8.3561 8.7887 8.7887 8.8237 8.8237 12.4170 12.4170 12.4389 12.4389 13.2838 13.2838 13.2878 13.2878 k = 0.0339 0.0587 0.3136 ( 1198 PWs) bands (ev): -4.0095 -4.0095 -4.0095 -4.0095 5.0857 5.0857 5.0857 5.0857 8.4595 8.4595 8.4828 8.4828 8.8385 8.8385 8.8672 8.8672 12.3467 12.3467 12.3616 12.3616 13.3098 13.3098 13.3152 13.3152 k = 0.0282 0.0489 0.3136 ( 1194 PWs) bands (ev): -4.0232 -4.0232 -4.0231 -4.0231 5.0809 5.0809 5.0809 5.0809 8.5769 8.5769 8.5953 8.5953 8.8853 8.8853 8.9072 8.9072 12.2714 12.2714 12.2806 12.2806 13.3374 13.3374 13.3435 13.3435 k = 0.0226 0.0391 0.3136 ( 1194 PWs) bands (ev): -4.0344 -4.0344 -4.0343 -4.0343 5.0767 5.0767 5.0767 5.0767 8.6762 8.6762 8.6887 8.6887 8.9301 8.9301 8.9447 8.9447 12.1970 12.1970 12.2020 12.2020 13.3642 13.3642 13.3701 13.3701 k = 0.0169 0.0294 0.3136 ( 1194 PWs) bands (ev): -4.0431 -4.0431 -4.0430 -4.0430 5.0734 5.0734 5.0734 5.0734 8.7527 8.7527 8.7593 8.7593 8.9730 8.9730 8.9805 8.9805 12.1299 12.1299 12.1321 12.1321 13.3876 13.3876 13.3925 13.3925 k = 0.0113 0.0196 0.3136 ( 1194 PWs) bands (ev): -4.0493 -4.0493 -4.0493 -4.0493 5.0709 5.0709 5.0709 5.0709 8.8043 8.8043 8.8065 8.8065 9.0105 9.0105 9.0130 9.0130 12.0764 12.0764 12.0770 12.0770 13.4050 13.4050 13.4080 13.4080 k = 0.0056 0.0098 0.3136 ( 1194 PWs) bands (ev): -4.0530 -4.0530 -4.0530 -4.0530 5.0693 5.0693 5.0693 5.0693 8.8327 8.8327 8.8330 8.8330 9.0365 9.0365 9.0368 9.0368 12.0417 12.0417 12.0418 12.0418 13.4127 13.4127 13.4134 13.4134 k = 0.0000 0.0000 0.3136 ( 1194 PWs) bands (ev): -4.0543 -4.0543 -4.0542 -4.0542 5.0688 5.0688 5.0688 5.0688 8.8415 8.8415 8.8415 8.8415 9.0457 9.0457 9.0457 9.0457 12.0297 12.0297 12.0297 12.0297 13.4132 13.4132 13.4132 13.4132 k = 0.5000 0.2887 0.3136 ( 1216 PWs) bands (ev): -1.9172 -1.9172 -1.9172 -1.9172 1.6567 1.6567 1.6567 1.6567 6.9766 6.9766 6.9766 6.9766 7.1223 7.1223 7.1224 7.1224 10.5230 10.5230 10.5230 10.5230 12.0644 12.0644 12.0644 12.0644 k = 0.5000 0.2887 0.3024 ( 1204 PWs) bands (ev): -1.9373 -1.9373 -1.8979 -1.8979 1.6259 1.6259 1.6923 1.6923 6.8952 6.8952 7.0223 7.0223 7.0721 7.0721 7.2028 7.2028 10.3549 10.3549 10.6996 10.6996 11.9442 11.9442 12.1907 12.1907 k = 0.5000 0.2887 0.2912 ( 1204 PWs) bands (ev): -1.9580 -1.9580 -1.8795 -1.8795 1.6000 1.6000 1.7327 1.7327 6.8040 6.8040 6.9574 6.9574 7.1329 7.1329 7.2811 7.2811 10.1979 10.1979 10.8802 10.8802 11.8320 11.8320 12.3205 12.3205 k = 0.5000 0.2887 0.2800 ( 1212 PWs) bands (ev): -1.9792 -1.9792 -1.8620 -1.8620 1.5791 1.5791 1.7776 1.7776 6.7041 6.7041 6.8880 6.8880 7.2010 7.2010 7.3526 7.3526 10.0551 10.0551 11.0570 11.0570 11.7350 11.7350 12.4528 12.4528 k = 0.5000 0.2887 0.2688 ( 1206 PWs) bands (ev): -2.0007 -2.0007 -1.8456 -1.8456 1.5632 1.5632 1.8271 1.8271 6.5973 6.5973 6.8232 6.8232 7.2660 7.2660 7.4149 7.4149 9.9302 9.9302 11.2074 11.2074 11.6755 11.6755 12.5867 12.5867 k = 0.5000 0.2887 0.2576 ( 1212 PWs) bands (ev): -2.0226 -2.0226 -1.8304 -1.8304 1.5522 1.5522 1.8809 1.8809 6.4857 6.4857 6.7627 6.7627 7.3235 7.3235 7.4682 7.4682 9.8264 9.8264 11.2748 11.2748 11.7087 11.7087 12.7205 12.7205 k = 0.5000 0.2887 0.2464 ( 1212 PWs) bands (ev): -2.0445 -2.0445 -1.8164 -1.8164 1.5463 1.5463 1.9388 1.9388 6.3709 6.3709 6.7058 6.7058 7.3648 7.3648 7.5178 7.5178 9.7470 9.7470 11.2429 11.2429 11.8510 11.8510 12.8529 12.8529 k = 0.5000 0.2887 0.2352 ( 1208 PWs) bands (ev): -2.0663 -2.0663 -1.8036 -1.8036 1.5453 1.5453 2.0008 2.0008 6.2542 6.2542 6.6520 6.6520 7.3783 7.3783 7.5727 7.5727 9.6946 9.6946 11.1698 11.1698 12.0439 12.0439 12.9819 12.9819 k = 0.5000 0.2887 0.2240 ( 1208 PWs) bands (ev): -2.0880 -2.0880 -1.7921 -1.7921 1.5490 1.5490 2.0666 2.0666 6.1364 6.1364 6.6009 6.6009 7.3599 7.3599 7.6363 7.6363 9.6700 9.6700 11.0859 11.0859 12.2563 12.2563 13.1048 13.1048 k = 0.5000 0.2887 0.2128 ( 1208 PWs) bands (ev): -2.1095 -2.1095 -1.7818 -1.7818 1.5574 1.5574 2.1360 2.1360 6.0183 6.0183 6.5525 6.5525 7.3126 7.3126 7.7059 7.7059 9.6725 9.6725 11.0006 11.0006 12.4786 12.4786 13.2188 13.2188 k = 0.5000 0.2887 0.2016 ( 1208 PWs) bands (ev): -2.1305 -2.1305 -1.7728 -1.7728 1.5703 1.5703 2.2088 2.2088 5.9005 5.9005 6.5067 6.5067 7.2412 7.2412 7.7790 7.7790 9.6999 9.6999 10.9171 10.9171 12.7074 12.7074 13.3200 13.3200 k = 0.5000 0.2887 0.1904 ( 1206 PWs) bands (ev): -2.1510 -2.1510 -1.7650 -1.7650 1.5875 1.5875 2.2848 2.2848 5.7835 5.7835 6.4633 6.4633 7.1507 7.1507 7.8541 7.8541 9.7487 9.7487 10.8369 10.8369 12.9409 12.9409 13.4044 13.4044 k = 0.5000 0.2887 0.1792 ( 1202 PWs) bands (ev): -2.1708 -2.1708 -1.7583 -1.7583 1.6086 1.6086 2.3637 2.3637 5.6678 5.6678 6.4224 6.4224 7.0454 7.0454 7.9302 7.9302 9.8155 9.8155 10.7605 10.7605 13.1784 13.1784 13.4677 13.4677 k = 0.5000 0.2887 0.1680 ( 1206 PWs) bands (ev): -2.1900 -2.1900 -1.7527 -1.7527 1.6333 1.6333 2.4452 2.4452 5.5540 5.5540 6.3839 6.3839 6.9292 6.9292 8.0067 8.0067 9.8965 9.8965 10.6884 10.6884 13.4178 13.4178 13.5066 13.5066 k = 0.5000 0.2887 0.1568 ( 1208 PWs) bands (ev): -2.2083 -2.2083 -1.7481 -1.7481 1.6613 1.6613 2.5291 2.5291 5.4425 5.4425 6.3478 6.3478 6.8054 6.8054 8.0829 8.0829 9.9891 9.9891 10.6208 10.6208 13.5135 13.5135 13.6604 13.6604 k = 0.5000 0.2887 0.1456 ( 1212 PWs) bands (ev): -2.2257 -2.2257 -1.7444 -1.7444 1.6921 1.6921 2.6149 2.6149 5.3339 5.3339 6.3140 6.3140 6.6770 6.6770 8.1584 8.1584 10.0908 10.0908 10.5578 10.5578 13.4915 13.4915 13.5781 13.5781 k = 0.5000 0.2887 0.1344 ( 1212 PWs) bands (ev): -2.2421 -2.2421 -1.7415 -1.7415 1.7252 1.7252 2.7022 2.7022 5.2287 5.2287 6.2824 6.2824 6.5463 6.5463 8.2327 8.2327 10.1994 10.1994 10.4996 10.4996 13.4132 13.4132 13.4783 13.4783 k = 0.5000 0.2887 0.1232 ( 1212 PWs) bands (ev): -2.2575 -2.2575 -1.7394 -1.7394 1.7601 1.7601 2.7904 2.7904 5.1275 5.1275 6.2523 6.2523 6.4160 6.4160 8.3052 8.3052 10.3127 10.3127 10.4470 10.4470 13.2926 13.2926 13.4051 13.4051 k = 0.5000 0.2887 0.1120 ( 1212 PWs) bands (ev): -2.2717 -2.2717 -1.7378 -1.7378 1.7962 1.7962 2.8791 2.8791 5.0310 5.0310 6.2201 6.2201 6.2913 6.2913 8.3753 8.3753 10.3884 10.3884 10.4409 10.4409 13.1721 13.1721 13.3208 13.3208 k = 0.5000 0.2887 0.1008 ( 1212 PWs) bands (ev): -2.2848 -2.2848 -1.7367 -1.7367 1.8327 1.8327 2.9673 2.9673 4.9398 4.9398 6.1438 6.1438 6.2161 6.2161 8.4423 8.4423 10.3494 10.3494 10.5573 10.5573 13.0583 13.0583 13.2237 13.2237 k = 0.5000 0.2887 0.0896 ( 1210 PWs) bands (ev): -2.2966 -2.2966 -1.7361 -1.7361 1.8690 1.8690 3.0541 3.0541 4.8548 4.8548 6.0260 6.0260 6.1891 6.1891 8.5055 8.5055 10.3104 10.3104 10.6804 10.6804 12.9529 12.9529 13.1168 13.1168 k = 0.5000 0.2887 0.0784 ( 1218 PWs) bands (ev): -2.3072 -2.3072 -1.7357 -1.7357 1.9041 1.9041 3.1383 3.1383 4.7767 4.7767 5.9098 5.9098 6.1690 6.1690 8.5641 8.5641 10.2755 10.2755 10.8046 10.8046 12.8567 12.8567 13.0032 13.0032 k = 0.5000 0.2887 0.0672 ( 1218 PWs) bands (ev): -2.3164 -2.3164 -1.7356 -1.7356 1.9372 1.9372 3.2184 3.2184 4.7064 4.7064 5.8007 5.8007 6.1522 6.1522 8.6172 8.6172 10.2452 10.2452 10.9282 10.9282 12.7707 12.7707 12.8863 12.8863 k = 0.5000 0.2887 0.0560 ( 1218 PWs) bands (ev): -2.3242 -2.3242 -1.7356 -1.7356 1.9673 1.9673 3.2926 3.2926 4.6449 4.6449 5.7014 5.7014 6.1382 6.1382 8.6641 8.6641 10.2197 10.2197 11.0493 11.0493 12.6956 12.6956 12.7695 12.7695 k = 0.5000 0.2887 0.0448 ( 1214 PWs) bands (ev): -2.3307 -2.3307 -1.7357 -1.7357 1.9937 1.9937 3.3588 3.3588 4.5930 4.5930 5.6144 5.6144 6.1267 6.1267 8.7039 8.7039 10.1988 10.1988 11.1651 11.1651 12.6294 12.6294 12.6592 12.6592 k = 0.5000 0.2887 0.0336 ( 1210 PWs) bands (ev): -2.3357 -2.3357 -1.7359 -1.7359 2.0152 2.0152 3.4143 3.4143 4.5516 4.5516 5.5423 5.5423 6.1179 6.1179 8.7358 8.7358 10.1825 10.1825 11.2710 11.2710 12.5453 12.5453 12.5891 12.5891 k = 0.5000 0.2887 0.0224 ( 1212 PWs) bands (ev): -2.3394 -2.3394 -1.7360 -1.7360 2.0313 2.0313 3.4565 3.4565 4.5214 4.5214 5.4882 5.4882 6.1116 6.1116 8.7591 8.7591 10.1709 10.1709 11.3599 11.3599 12.4583 12.4583 12.5514 12.5514 k = 0.5000 0.2887 0.0112 ( 1212 PWs) bands (ev): -2.3415 -2.3415 -1.7361 -1.7361 2.0412 2.0412 3.4830 3.4830 4.5030 4.5030 5.4545 5.4545 6.1078 6.1078 8.7733 8.7733 10.1639 10.1639 11.4214 11.4214 12.3972 12.3972 12.5292 12.5292 k = 0.5000 0.2887-0.0000 ( 1216 PWs) bands (ev): -2.3423 -2.3423 -1.7361 -1.7361 2.0445 2.0445 3.4921 3.4921 4.4969 4.4969 5.4429 5.4429 6.1065 6.1065 8.7781 8.7781 10.1616 10.1616 11.4438 11.4438 12.3748 12.3748 12.5218 12.5218 k = 0.3333 0.5774-0.0000 ( 1206 PWs) bands (ev): -1.6106 -1.6106 -1.6105 -1.6105 1.2786 1.2786 4.3824 4.3824 4.9509 4.9509 5.0703 5.0703 5.6175 5.6175 5.6320 5.6320 7.6049 7.6049 16.0590 16.0590 16.4323 16.4323 16.4493 16.4493 k = 0.3333 0.5774 0.0112 ( 1206 PWs) bands (ev): -1.6103 -1.6103 -1.6102 -1.6102 1.2799 1.2799 4.3759 4.3759 4.9305 4.9305 5.0449 5.0449 5.6459 5.6459 5.6554 5.6554 7.6140 7.6140 16.0591 16.0591 16.3919 16.3919 16.4127 16.4127 k = 0.3333 0.5774 0.0224 ( 1200 PWs) bands (ev): -1.6095 -1.6095 -1.6094 -1.6094 1.2840 1.2840 4.3567 4.3567 4.8762 4.8762 4.9805 4.9805 5.7188 5.7188 5.7195 5.7195 7.6410 7.6410 16.0582 16.0582 16.2932 16.2932 16.3227 16.3227 k = 0.3333 0.5774 0.0336 ( 1200 PWs) bands (ev): -1.6081 -1.6081 -1.6080 -1.6080 1.2909 1.2909 4.3254 4.3254 4.8008 4.8008 4.8957 4.8957 5.8092 5.8092 5.8196 5.8196 7.6853 7.6853 16.0487 16.0487 16.1613 16.1613 16.2090 16.2090 k = 0.3333 0.5774 0.0448 ( 1200 PWs) bands (ev): -1.6062 -1.6062 -1.6062 -1.6062 1.3005 1.3005 4.2830 4.2830 4.7145 4.7145 4.8021 4.8021 5.9165 5.9165 5.9345 5.9345 7.7459 7.7459 15.9855 15.9855 16.0074 16.0074 16.1283 16.1283 k = 0.3333 0.5774 0.0560 ( 1200 PWs) bands (ev): -1.6038 -1.6038 -1.6038 -1.6038 1.3128 1.3128 4.2307 4.2307 4.6233 4.6233 4.7054 4.7054 6.0347 6.0347 6.0585 6.0585 7.8217 7.8217 15.8378 15.8378 15.8408 15.8408 16.1147 16.1147 k = 0.3333 0.5774 0.0672 ( 1206 PWs) bands (ev): -1.6009 -1.6009 -1.6009 -1.6009 1.3278 1.3278 4.1698 4.1698 4.5305 4.5305 4.6085 4.6085 6.1603 6.1603 6.1887 6.1887 7.9110 7.9110 15.6566 15.6566 15.6668 15.6668 16.1204 16.1204 k = 0.3333 0.5774 0.0784 ( 1212 PWs) bands (ev): -1.5977 -1.5977 -1.5976 -1.5976 1.3456 1.3456 4.1016 4.1016 4.4380 4.4380 4.5130 4.5130 6.2914 6.2914 6.3234 6.3234 8.0131 8.0131 15.4673 15.4673 15.4805 15.4805 16.1319 16.1319 k = 0.3333 0.5774 0.0896 ( 1209 PWs) bands (ev): -1.5940 -1.5940 -1.5938 -1.5938 1.3661 1.3661 4.0274 4.0274 4.3472 4.3472 4.4196 4.4196 6.4266 6.4266 6.4616 6.4616 8.1265 8.1265 15.2722 15.2722 15.2869 15.2869 16.1467 16.1467 k = 0.3333 0.5774 0.1008 ( 1209 PWs) bands (ev): -1.5899 -1.5899 -1.5896 -1.5896 1.3893 1.3893 3.9483 3.9483 4.2586 4.2586 4.3291 4.3291 6.5651 6.5651 6.6027 6.6027 8.2499 8.2499 15.0733 15.0733 15.0885 15.0885 16.1596 16.1596 k = 0.3333 0.5774 0.1120 ( 1218 PWs) bands (ev): -1.5855 -1.5855 -1.5852 -1.5852 1.4152 1.4152 3.8654 3.8654 4.1729 4.1729 4.2418 4.2418 6.7061 6.7061 6.7461 6.7461 8.3824 8.3824 14.8718 14.8718 14.8870 14.8870 15.9752 15.9752 k = 0.3333 0.5774 0.1232 ( 1221 PWs) bands (ev): -1.5809 -1.5809 -1.5804 -1.5804 1.4438 1.4438 3.7796 3.7796 4.0905 4.0905 4.1580 4.1580 6.8492 6.8492 6.8914 6.8914 8.5231 8.5231 14.6696 14.6696 14.6845 14.6845 15.7247 15.7247 k = 0.3333 0.5774 0.1344 ( 1218 PWs) bands (ev): -1.5760 -1.5760 -1.5755 -1.5755 1.4751 1.4751 3.6916 3.6916 4.0116 4.0116 4.0780 4.0780 6.9938 6.9938 7.0380 7.0380 8.6712 8.6712 14.4674 14.4674 14.4817 14.4817 15.4741 15.4741 k = 0.3333 0.5774 0.1456 ( 1218 PWs) bands (ev): -1.5710 -1.5710 -1.5704 -1.5704 1.5091 1.5091 3.6021 3.6021 3.9365 3.9365 4.0019 4.0019 7.1394 7.1394 7.1855 7.1855 8.8260 8.8260 14.2664 14.2664 14.2798 14.2798 15.2241 15.2241 k = 0.3333 0.5774 0.1568 ( 1212 PWs) bands (ev): -1.5659 -1.5659 -1.5652 -1.5652 1.5457 1.5457 3.5118 3.5118 3.8654 3.8654 3.9300 3.9300 7.2854 7.2854 7.3334 7.3334 8.9869 8.9869 14.0676 14.0676 14.0799 14.0799 14.9753 14.9753 k = 0.3333 0.5774 0.1680 ( 1212 PWs) bands (ev): -1.5608 -1.5608 -1.5599 -1.5599 1.5850 1.5850 3.4209 3.4209 3.7985 3.7985 3.8624 3.8624 7.4312 7.4312 7.4811 7.4811 9.1534 9.1534 13.8714 13.8714 13.8825 13.8825 14.7278 14.7278 k = 0.3333 0.5774 0.1792 ( 1212 PWs) bands (ev): -1.5557 -1.5557 -1.5547 -1.5547 1.6269 1.6269 3.3301 3.3301 3.7359 3.7359 3.7992 3.7992 7.5761 7.5761 7.6279 7.6279 9.3251 9.3251 13.6791 13.6791 13.6888 13.6888 14.4818 14.4818 k = 0.3333 0.5774 0.1904 ( 1218 PWs) bands (ev): -1.5507 -1.5507 -1.5496 -1.5496 1.6714 1.6714 3.2396 3.2396 3.6779 3.6779 3.7406 3.7406 7.7192 7.7192 7.7731 7.7731 9.5015 9.5015 13.4916 13.4916 13.4998 13.4998 14.2376 14.2376 k = 0.3333 0.5774 0.2016 ( 1218 PWs) bands (ev): -1.5458 -1.5458 -1.5447 -1.5447 1.7185 1.7185 3.1498 3.1498 3.6244 3.6244 3.6867 3.6867 7.8597 7.8597 7.9156 7.9156 9.6825 9.6825 13.3103 13.3103 13.3167 13.3167 13.9953 13.9953 k = 0.3333 0.5774 0.2128 ( 1218 PWs) bands (ev): -1.5412 -1.5412 -1.5400 -1.5400 1.7681 1.7681 3.0609 3.0609 3.5756 3.5756 3.6376 3.6376 7.9963 7.9963 8.0545 8.0545 9.8678 9.8678 13.1363 13.1363 13.1409 13.1409 13.7550 13.7550 k = 0.3333 0.5774 0.2240 ( 1224 PWs) bands (ev): -1.5369 -1.5369 -1.5356 -1.5356 1.8203 1.8203 2.9731 2.9731 3.5317 3.5317 3.5934 3.5934 8.1277 8.1277 8.1881 8.1881 10.0570 10.0570 12.9711 12.9711 12.9736 12.9736 13.5166 13.5166 k = 0.3333 0.5774 0.2352 ( 1224 PWs) bands (ev): -1.5330 -1.5330 -1.5315 -1.5315 1.8750 1.8750 2.8867 2.8867 3.4927 3.4927 3.5541 3.5541 8.2523 8.2523 8.3150 8.3150 10.2502 10.2502 12.8167 12.8167 12.8171 12.8171 13.2807 13.2807 k = 0.3333 0.5774 0.2464 ( 1212 PWs) bands (ev): -1.5294 -1.5294 -1.5279 -1.5279 1.9321 1.9321 2.8019 2.8019 3.4588 3.4588 3.5200 3.5200 8.3680 8.3680 8.4331 8.4331 10.4470 10.4470 12.6731 12.6731 12.6750 12.6750 13.0470 13.0470 k = 0.3333 0.5774 0.2576 ( 1215 PWs) bands (ev): -1.5263 -1.5263 -1.5247 -1.5247 1.9916 1.9916 2.7187 2.7187 3.4299 3.4299 3.4909 3.4909 8.4726 8.4726 8.5401 8.5401 10.6471 10.6471 12.5439 12.5439 12.5480 12.5480 12.8156 12.8156 k = 0.3333 0.5774 0.2688 ( 1215 PWs) bands (ev): -1.5237 -1.5237 -1.5221 -1.5221 2.0534 2.0534 2.6373 2.6373 3.4062 3.4062 3.4671 3.4671 8.5636 8.5636 8.6333 8.6333 10.8506 10.8506 12.4325 12.4325 12.4388 12.4388 12.5866 12.5866 k = 0.3333 0.5774 0.2800 ( 1212 PWs) bands (ev): -1.5217 -1.5217 -1.5200 -1.5200 2.1174 2.1174 2.5582 2.5582 3.3877 3.3877 3.4485 3.4485 8.6383 8.6383 8.7100 8.7100 11.0574 11.0574 12.3416 12.3416 12.3499 12.3499 12.3601 12.3601 k = 0.3333 0.5774 0.2912 ( 1218 PWs) bands (ev): -1.5202 -1.5202 -1.5184 -1.5184 2.1830 2.1830 2.4816 2.4816 3.3745 3.3745 3.4352 3.4352 8.6940 8.6940 8.7673 8.7673 11.2670 11.2670 12.1361 12.1361 12.2740 12.2740 12.2838 12.2838 k = 0.3333 0.5774 0.3024 ( 1224 PWs) bands (ev): -1.5193 -1.5193 -1.5175 -1.5175 2.2485 2.2485 2.4095 2.4095 3.3665 3.3665 3.4271 3.4271 8.7285 8.7285 8.8028 8.8028 11.4797 11.4797 11.9148 11.9148 12.2323 12.2323 12.2431 12.2431 k = 0.3333 0.5774 0.3136 ( 1224 PWs) bands (ev): -1.5190 -1.5190 -1.5172 -1.5172 2.2932 2.2932 2.3625 2.3625 3.3638 3.3638 3.4245 3.4245 8.7402 8.7402 8.8149 8.8149 11.6830 11.6830 11.7087 11.7087 12.2182 12.2182 12.2294 12.2294 Writing output data file AlAs.save init_run : 0.10s CPU 0.19s WALL ( 1 calls) electrons : 39.32s CPU 40.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.32s CPU 40.41s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 373 calls) cegterg : 36.02s CPU 36.79s WALL ( 444 calls) Called by sum_band: Called by *egterg: h_psi : 17.26s CPU 18.00s WALL ( 6946 calls) s_psi : 1.19s CPU 1.12s WALL ( 6946 calls) g_psi : 0.03s CPU 0.04s WALL ( 6129 calls) cdiaghg : 17.21s CPU 17.40s WALL ( 6502 calls) cegterg:over : 0.95s CPU 1.01s WALL ( 6129 calls) cegterg:upda : 0.83s CPU 0.77s WALL ( 6129 calls) cegterg:last : 0.38s CPU 0.40s WALL ( 1289 calls) cdiaghg:chol : 0.87s CPU 0.88s WALL ( 6502 calls) cdiaghg:inve : 0.24s CPU 0.29s WALL ( 6502 calls) cdiaghg:para : 1.10s CPU 1.12s WALL ( 13004 calls) Called by h_psi: h_psi:vloc : 14.84s CPU 15.39s WALL ( 6946 calls) h_psi:vnl : 2.40s CPU 2.59s WALL ( 6946 calls) add_vuspsi : 1.20s CPU 1.35s WALL ( 6946 calls) General routines calbec : 1.17s CPU 1.22s WALL ( 6946 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.12s CPU 14.59s WALL ( 392004 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.03s CPU 0.07s WALL ( 746 calls) Parallel routines fft_scatter : 7.17s CPU 7.46s WALL ( 392027 calls) PWSCF : 0m45.42s CPU 1m 1.73s WALL This run was terminated on: 18:34:39 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=