Program PWSCF v.5.1.1 starts on 18Jul2015 at 2:37:53 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./BP.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 11 3 899 336 55 Max 22 12 4 906 352 62 Sum 1027 547 163 43281 16589 2791 bravais-lattice index = 14 lattice parameter (alat) = 6.7312 a.u. unit-cell volume = 437.4888 (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 = 43.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.731204 celldm(2)= 1.000000 celldm(3)= 1.656373 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 1.656373 ) 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 0.603729 ) PseudoPot. # 1 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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 1147 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8281864 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8281864 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8281864 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8281864 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8281864 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8281864 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 370 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 2) = ( 0.0098039 0.0056603 -0.0000000), wk = 0.0027027 k( 3) = ( 0.0196078 0.0113206 -0.0000000), wk = 0.0027027 k( 4) = ( 0.0294118 0.0169809 -0.0000000), wk = 0.0027027 k( 5) = ( 0.0392157 0.0226412 -0.0000000), wk = 0.0027027 k( 6) = ( 0.0490196 0.0283015 -0.0000000), wk = 0.0027027 k( 7) = ( 0.0588235 0.0339618 -0.0000000), wk = 0.0027027 k( 8) = ( 0.0686275 0.0396221 -0.0000000), wk = 0.0027027 k( 9) = ( 0.0784314 0.0452824 -0.0000000), wk = 0.0027027 k( 10) = ( 0.0882353 0.0509427 -0.0000000), wk = 0.0027027 k( 11) = ( 0.0980392 0.0566030 -0.0000000), wk = 0.0027027 k( 12) = ( 0.1078431 0.0622633 -0.0000000), wk = 0.0027027 k( 13) = ( 0.1176471 0.0679236 -0.0000000), wk = 0.0027027 k( 14) = ( 0.1274510 0.0735839 -0.0000000), wk = 0.0027027 k( 15) = ( 0.1372549 0.0792442 -0.0000000), wk = 0.0027027 k( 16) = ( 0.1470588 0.0849044 -0.0000000), wk = 0.0027027 k( 17) = ( 0.1568627 0.0905648 -0.0000000), wk = 0.0027027 k( 18) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0027027 k( 19) = ( 0.1764706 0.1018853 -0.0000000), wk = 0.0027027 k( 20) = ( 0.1862745 0.1075456 -0.0000000), wk = 0.0027027 k( 21) = ( 0.1960784 0.1132059 -0.0000000), wk = 0.0027027 k( 22) = ( 0.2058823 0.1188662 -0.0000000), wk = 0.0027027 k( 23) = ( 0.2156863 0.1245265 -0.0000000), wk = 0.0027027 k( 24) = ( 0.2254902 0.1301868 -0.0000000), wk = 0.0027027 k( 25) = ( 0.2352941 0.1358471 -0.0000000), wk = 0.0027027 k( 26) = ( 0.2450980 0.1415074 -0.0000000), wk = 0.0027027 k( 27) = ( 0.2549020 0.1471677 -0.0000000), wk = 0.0027027 k( 28) = ( 0.2647059 0.1528280 -0.0000000), wk = 0.0027027 k( 29) = ( 0.2745098 0.1584883 -0.0000000), wk = 0.0027027 k( 30) = ( 0.2843137 0.1641486 -0.0000000), wk = 0.0027027 k( 31) = ( 0.2941177 0.1698089 -0.0000000), wk = 0.0027027 k( 32) = ( 0.3039216 0.1754692 -0.0000000), wk = 0.0027027 k( 33) = ( 0.3137255 0.1811295 -0.0000000), wk = 0.0027027 k( 34) = ( 0.3235294 0.1867898 -0.0000000), wk = 0.0027027 k( 35) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0027027 k( 36) = ( 0.3431373 0.1981104 -0.0000000), wk = 0.0027027 k( 37) = ( 0.3529412 0.2037707 -0.0000000), wk = 0.0027027 k( 38) = ( 0.3627451 0.2094310 -0.0000000), wk = 0.0027027 k( 39) = ( 0.3725490 0.2150913 -0.0000000), wk = 0.0027027 k( 40) = ( 0.3823529 0.2207516 -0.0000000), wk = 0.0027027 k( 41) = ( 0.3921569 0.2264119 -0.0000000), wk = 0.0027027 k( 42) = ( 0.4019608 0.2320722 -0.0000000), wk = 0.0027027 k( 43) = ( 0.4117647 0.2377325 -0.0000000), wk = 0.0027027 k( 44) = ( 0.4215686 0.2433928 -0.0000000), wk = 0.0027027 k( 45) = ( 0.4313726 0.2490531 -0.0000000), wk = 0.0027027 k( 46) = ( 0.4411765 0.2547134 -0.0000000), wk = 0.0027027 k( 47) = ( 0.4509804 0.2603736 -0.0000000), wk = 0.0027027 k( 48) = ( 0.4607843 0.2660339 -0.0000000), wk = 0.0027027 k( 49) = ( 0.4705882 0.2716942 -0.0000000), wk = 0.0027027 k( 50) = ( 0.4803922 0.2773545 -0.0000000), wk = 0.0027027 k( 51) = ( 0.4901961 0.2830148 -0.0000000), wk = 0.0027027 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027027 k( 53) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027027 k( 54) = ( 0.4944444 0.2982976 -0.0000000), wk = 0.0027027 k( 55) = ( 0.4888889 0.3079201 -0.0000000), wk = 0.0027027 k( 56) = ( 0.4833333 0.3175426 -0.0000000), wk = 0.0027027 k( 57) = ( 0.4777778 0.3271651 -0.0000000), wk = 0.0027027 k( 58) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0027027 k( 59) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0027027 k( 60) = ( 0.4611111 0.3560327 -0.0000000), wk = 0.0027027 k( 61) = ( 0.4555556 0.3656552 -0.0000000), wk = 0.0027027 k( 62) = ( 0.4500000 0.3752777 -0.0000000), wk = 0.0027027 k( 63) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0027027 k( 64) = ( 0.4388889 0.3945227 -0.0000000), wk = 0.0027027 k( 65) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0027027 k( 66) = ( 0.4277778 0.4137677 -0.0000000), wk = 0.0027027 k( 67) = ( 0.4222222 0.4233902 -0.0000000), wk = 0.0027027 k( 68) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0027027 k( 69) = ( 0.4111111 0.4426352 -0.0000000), wk = 0.0027027 k( 70) = ( 0.4055556 0.4522577 -0.0000000), wk = 0.0027027 k( 71) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0027027 k( 72) = ( 0.3944444 0.4715027 -0.0000000), wk = 0.0027027 k( 73) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0027027 k( 74) = ( 0.3833333 0.4907477 -0.0000000), wk = 0.0027027 k( 75) = ( 0.3777778 0.5003702 -0.0000000), wk = 0.0027027 k( 76) = ( 0.3722222 0.5099927 -0.0000000), wk = 0.0027027 k( 77) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0027027 k( 78) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0027027 k( 79) = ( 0.3555556 0.5388603 -0.0000000), wk = 0.0027027 k( 80) = ( 0.3500000 0.5484828 -0.0000000), wk = 0.0027027 k( 81) = ( 0.3444444 0.5581053 -0.0000000), wk = 0.0027027 k( 82) = ( 0.3388889 0.5677278 -0.0000000), wk = 0.0027027 k( 83) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027027 k( 84) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027027 k( 85) = ( 0.3276836 0.5675647 -0.0000000), wk = 0.0027027 k( 86) = ( 0.3220339 0.5577791 -0.0000000), wk = 0.0027027 k( 87) = ( 0.3163842 0.5479935 -0.0000000), wk = 0.0027027 k( 88) = ( 0.3107345 0.5382079 -0.0000000), wk = 0.0027027 k( 89) = ( 0.3050848 0.5284223 -0.0000000), wk = 0.0027027 k( 90) = ( 0.2994350 0.5186367 -0.0000000), wk = 0.0027027 k( 91) = ( 0.2937853 0.5088511 -0.0000000), wk = 0.0027027 k( 92) = ( 0.2881356 0.4990655 -0.0000000), wk = 0.0027027 k( 93) = ( 0.2824859 0.4892799 -0.0000000), wk = 0.0027027 k( 94) = ( 0.2768362 0.4794943 -0.0000000), wk = 0.0027027 k( 95) = ( 0.2711864 0.4697087 -0.0000000), wk = 0.0027027 k( 96) = ( 0.2655367 0.4599231 -0.0000000), wk = 0.0027027 k( 97) = ( 0.2598870 0.4501375 -0.0000000), wk = 0.0027027 k( 98) = ( 0.2542373 0.4403519 -0.0000000), wk = 0.0027027 k( 99) = ( 0.2485876 0.4305663 -0.0000000), wk = 0.0027027 k( 100) = ( 0.2429379 0.4207807 -0.0000000), wk = 0.0027027 k( 101) = ( 0.2372881 0.4109951 -0.0000000), wk = 0.0027027 k( 102) = ( 0.2316384 0.4012095 -0.0000000), wk = 0.0027027 k( 103) = ( 0.2259887 0.3914239 -0.0000000), wk = 0.0027027 k( 104) = ( 0.2203390 0.3816383 -0.0000000), wk = 0.0027027 k( 105) = ( 0.2146893 0.3718527 -0.0000000), wk = 0.0027027 k( 106) = ( 0.2090395 0.3620671 -0.0000000), wk = 0.0027027 k( 107) = ( 0.2033898 0.3522815 -0.0000000), wk = 0.0027027 k( 108) = ( 0.1977401 0.3424959 -0.0000000), wk = 0.0027027 k( 109) = ( 0.1920904 0.3327103 -0.0000000), wk = 0.0027027 k( 110) = ( 0.1864407 0.3229247 -0.0000000), wk = 0.0027027 k( 111) = ( 0.1807910 0.3131391 -0.0000000), wk = 0.0027027 k( 112) = ( 0.1751412 0.3033535 -0.0000000), wk = 0.0027027 k( 113) = ( 0.1694915 0.2935679 -0.0000000), wk = 0.0027027 k( 114) = ( 0.1638418 0.2837823 -0.0000000), wk = 0.0027027 k( 115) = ( 0.1581921 0.2739967 -0.0000000), wk = 0.0027027 k( 116) = ( 0.1525424 0.2642111 -0.0000000), wk = 0.0027027 k( 117) = ( 0.1468927 0.2544256 -0.0000000), wk = 0.0027027 k( 118) = ( 0.1412429 0.2446399 -0.0000000), wk = 0.0027027 k( 119) = ( 0.1355932 0.2348543 -0.0000000), wk = 0.0027027 k( 120) = ( 0.1299435 0.2250687 -0.0000000), wk = 0.0027027 k( 121) = ( 0.1242938 0.2152832 -0.0000000), wk = 0.0027027 k( 122) = ( 0.1186441 0.2054976 -0.0000000), wk = 0.0027027 k( 123) = ( 0.1129943 0.1957120 -0.0000000), wk = 0.0027027 k( 124) = ( 0.1073446 0.1859264 -0.0000000), wk = 0.0027027 k( 125) = ( 0.1016949 0.1761408 -0.0000000), wk = 0.0027027 k( 126) = ( 0.0960452 0.1663552 -0.0000000), wk = 0.0027027 k( 127) = ( 0.0903955 0.1565696 -0.0000000), wk = 0.0027027 k( 128) = ( 0.0847458 0.1467840 -0.0000000), wk = 0.0027027 k( 129) = ( 0.0790961 0.1369984 -0.0000000), wk = 0.0027027 k( 130) = ( 0.0734463 0.1272128 -0.0000000), wk = 0.0027027 k( 131) = ( 0.0677966 0.1174272 -0.0000000), wk = 0.0027027 k( 132) = ( 0.0621469 0.1076416 -0.0000000), wk = 0.0027027 k( 133) = ( 0.0564972 0.0978560 -0.0000000), wk = 0.0027027 k( 134) = ( 0.0508475 0.0880704 -0.0000000), wk = 0.0027027 k( 135) = ( 0.0451977 0.0782848 -0.0000000), wk = 0.0027027 k( 136) = ( 0.0395480 0.0684992 -0.0000000), wk = 0.0027027 k( 137) = ( 0.0338983 0.0587136 -0.0000000), wk = 0.0027027 k( 138) = ( 0.0282486 0.0489280 -0.0000000), wk = 0.0027027 k( 139) = ( 0.0225989 0.0391424 -0.0000000), wk = 0.0027027 k( 140) = ( 0.0169491 0.0293568 -0.0000000), wk = 0.0027027 k( 141) = ( 0.0112994 0.0195712 -0.0000000), wk = 0.0027027 k( 142) = ( 0.0056497 0.0097856 -0.0000000), wk = 0.0027027 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 145) = ( 0.0000000 0.0000000 0.0111802), wk = 0.0027027 k( 146) = ( 0.0000000 0.0000000 0.0223603), wk = 0.0027027 k( 147) = ( 0.0000000 0.0000000 0.0335405), wk = 0.0027027 k( 148) = ( 0.0000000 0.0000000 0.0447207), wk = 0.0027027 k( 149) = ( 0.0000000 0.0000000 0.0559008), wk = 0.0027027 k( 150) = ( 0.0000000 0.0000000 0.0670810), wk = 0.0027027 k( 151) = ( 0.0000000 0.0000000 0.0782611), wk = 0.0027027 k( 152) = ( 0.0000000 0.0000000 0.0894413), wk = 0.0027027 k( 153) = ( 0.0000000 0.0000000 0.1006215), wk = 0.0027027 k( 154) = ( 0.0000000 0.0000000 0.1118016), wk = 0.0027027 k( 155) = ( 0.0000000 0.0000000 0.1229818), wk = 0.0027027 k( 156) = ( 0.0000000 0.0000000 0.1341620), wk = 0.0027027 k( 157) = ( 0.0000000 0.0000000 0.1453421), wk = 0.0027027 k( 158) = ( 0.0000000 0.0000000 0.1565223), wk = 0.0027027 k( 159) = ( 0.0000000 0.0000000 0.1677024), wk = 0.0027027 k( 160) = ( 0.0000000 0.0000000 0.1788826), wk = 0.0027027 k( 161) = ( 0.0000000 0.0000000 0.1900628), wk = 0.0027027 k( 162) = ( 0.0000000 0.0000000 0.2012429), wk = 0.0027027 k( 163) = ( 0.0000000 0.0000000 0.2124231), wk = 0.0027027 k( 164) = ( 0.0000000 0.0000000 0.2236033), wk = 0.0027027 k( 165) = ( 0.0000000 0.0000000 0.2347834), wk = 0.0027027 k( 166) = ( 0.0000000 0.0000000 0.2459636), wk = 0.0027027 k( 167) = ( 0.0000000 0.0000000 0.2571438), wk = 0.0027027 k( 168) = ( 0.0000000 0.0000000 0.2683239), wk = 0.0027027 k( 169) = ( 0.0000000 0.0000000 0.2795041), wk = 0.0027027 k( 170) = ( 0.0000000 0.0000000 0.2906842), wk = 0.0027027 k( 171) = ( 0.0000000 0.0000000 0.3018644), wk = 0.0027027 k( 172) = ( 0.0000000 0.0000000 0.3018644), wk = 0.0027027 k( 173) = ( 0.0098039 0.0056603 0.3018644), wk = 0.0027027 k( 174) = ( 0.0196078 0.0113206 0.3018644), wk = 0.0027027 k( 175) = ( 0.0294118 0.0169809 0.3018644), wk = 0.0027027 k( 176) = ( 0.0392157 0.0226412 0.3018644), wk = 0.0027027 k( 177) = ( 0.0490196 0.0283015 0.3018644), wk = 0.0027027 k( 178) = ( 0.0588235 0.0339618 0.3018644), wk = 0.0027027 k( 179) = ( 0.0686275 0.0396221 0.3018644), wk = 0.0027027 k( 180) = ( 0.0784314 0.0452824 0.3018644), wk = 0.0027027 k( 181) = ( 0.0882353 0.0509427 0.3018644), wk = 0.0027027 k( 182) = ( 0.0980392 0.0566030 0.3018644), wk = 0.0027027 k( 183) = ( 0.1078431 0.0622633 0.3018644), wk = 0.0027027 k( 184) = ( 0.1176471 0.0679236 0.3018644), wk = 0.0027027 k( 185) = ( 0.1274510 0.0735839 0.3018644), wk = 0.0027027 k( 186) = ( 0.1372549 0.0792442 0.3018644), wk = 0.0027027 k( 187) = ( 0.1470588 0.0849044 0.3018644), wk = 0.0027027 k( 188) = ( 0.1568627 0.0905648 0.3018644), wk = 0.0027027 k( 189) = ( 0.1666667 0.0962250 0.3018644), wk = 0.0027027 k( 190) = ( 0.1764706 0.1018853 0.3018644), wk = 0.0027027 k( 191) = ( 0.1862745 0.1075456 0.3018644), wk = 0.0027027 k( 192) = ( 0.1960784 0.1132059 0.3018644), wk = 0.0027027 k( 193) = ( 0.2058823 0.1188662 0.3018644), wk = 0.0027027 k( 194) = ( 0.2156863 0.1245265 0.3018644), wk = 0.0027027 k( 195) = ( 0.2254902 0.1301868 0.3018644), wk = 0.0027027 k( 196) = ( 0.2352941 0.1358471 0.3018644), wk = 0.0027027 k( 197) = ( 0.2450980 0.1415074 0.3018644), wk = 0.0027027 k( 198) = ( 0.2549020 0.1471677 0.3018644), wk = 0.0027027 k( 199) = ( 0.2647059 0.1528280 0.3018644), wk = 0.0027027 k( 200) = ( 0.2745098 0.1584883 0.3018644), wk = 0.0027027 k( 201) = ( 0.2843137 0.1641486 0.3018644), wk = 0.0027027 k( 202) = ( 0.2941177 0.1698089 0.3018644), wk = 0.0027027 k( 203) = ( 0.3039216 0.1754692 0.3018644), wk = 0.0027027 k( 204) = ( 0.3137255 0.1811295 0.3018644), wk = 0.0027027 k( 205) = ( 0.3235294 0.1867898 0.3018644), wk = 0.0027027 k( 206) = ( 0.3333333 0.1924501 0.3018644), wk = 0.0027027 k( 207) = ( 0.3431373 0.1981104 0.3018644), wk = 0.0027027 k( 208) = ( 0.3529412 0.2037707 0.3018644), wk = 0.0027027 k( 209) = ( 0.3627451 0.2094310 0.3018644), wk = 0.0027027 k( 210) = ( 0.3725490 0.2150913 0.3018644), wk = 0.0027027 k( 211) = ( 0.3823529 0.2207516 0.3018644), wk = 0.0027027 k( 212) = ( 0.3921569 0.2264119 0.3018644), wk = 0.0027027 k( 213) = ( 0.4019608 0.2320722 0.3018644), wk = 0.0027027 k( 214) = ( 0.4117647 0.2377325 0.3018644), wk = 0.0027027 k( 215) = ( 0.4215686 0.2433928 0.3018644), wk = 0.0027027 k( 216) = ( 0.4313726 0.2490531 0.3018644), wk = 0.0027027 k( 217) = ( 0.4411765 0.2547134 0.3018644), wk = 0.0027027 k( 218) = ( 0.4509804 0.2603736 0.3018644), wk = 0.0027027 k( 219) = ( 0.4607843 0.2660339 0.3018644), wk = 0.0027027 k( 220) = ( 0.4705882 0.2716942 0.3018644), wk = 0.0027027 k( 221) = ( 0.4803922 0.2773545 0.3018644), wk = 0.0027027 k( 222) = ( 0.4901961 0.2830148 0.3018644), wk = 0.0027027 k( 223) = ( 0.5000000 0.2886751 0.3018644), wk = 0.0027027 k( 224) = ( 0.5000000 0.2886751 0.3018644), wk = 0.0027027 k( 225) = ( 0.4944444 0.2982976 0.3018644), wk = 0.0027027 k( 226) = ( 0.4888889 0.3079201 0.3018644), wk = 0.0027027 k( 227) = ( 0.4833333 0.3175426 0.3018644), wk = 0.0027027 k( 228) = ( 0.4777778 0.3271651 0.3018644), wk = 0.0027027 k( 229) = ( 0.4722222 0.3367877 0.3018644), wk = 0.0027027 k( 230) = ( 0.4666667 0.3464102 0.3018644), wk = 0.0027027 k( 231) = ( 0.4611111 0.3560327 0.3018644), wk = 0.0027027 k( 232) = ( 0.4555556 0.3656552 0.3018644), wk = 0.0027027 k( 233) = ( 0.4500000 0.3752777 0.3018644), wk = 0.0027027 k( 234) = ( 0.4444444 0.3849002 0.3018644), wk = 0.0027027 k( 235) = ( 0.4388889 0.3945227 0.3018644), wk = 0.0027027 k( 236) = ( 0.4333333 0.4041452 0.3018644), wk = 0.0027027 k( 237) = ( 0.4277778 0.4137677 0.3018644), wk = 0.0027027 k( 238) = ( 0.4222222 0.4233902 0.3018644), wk = 0.0027027 k( 239) = ( 0.4166667 0.4330127 0.3018644), wk = 0.0027027 k( 240) = ( 0.4111111 0.4426352 0.3018644), wk = 0.0027027 k( 241) = ( 0.4055556 0.4522577 0.3018644), wk = 0.0027027 k( 242) = ( 0.4000000 0.4618802 0.3018644), wk = 0.0027027 k( 243) = ( 0.3944444 0.4715027 0.3018644), wk = 0.0027027 k( 244) = ( 0.3888889 0.4811252 0.3018644), wk = 0.0027027 k( 245) = ( 0.3833333 0.4907477 0.3018644), wk = 0.0027027 k( 246) = ( 0.3777778 0.5003702 0.3018644), wk = 0.0027027 k( 247) = ( 0.3722222 0.5099927 0.3018644), wk = 0.0027027 k( 248) = ( 0.3666667 0.5196152 0.3018644), wk = 0.0027027 k( 249) = ( 0.3611111 0.5292377 0.3018644), wk = 0.0027027 k( 250) = ( 0.3555556 0.5388603 0.3018644), wk = 0.0027027 k( 251) = ( 0.3500000 0.5484828 0.3018644), wk = 0.0027027 k( 252) = ( 0.3444444 0.5581053 0.3018644), wk = 0.0027027 k( 253) = ( 0.3388889 0.5677278 0.3018644), wk = 0.0027027 k( 254) = ( 0.3333333 0.5773503 0.3018644), wk = 0.0027027 k( 255) = ( 0.3333333 0.5773503 0.3018644), wk = 0.0027027 k( 256) = ( 0.3276836 0.5675647 0.3018644), wk = 0.0027027 k( 257) = ( 0.3220339 0.5577791 0.3018644), wk = 0.0027027 k( 258) = ( 0.3163842 0.5479935 0.3018644), wk = 0.0027027 k( 259) = ( 0.3107345 0.5382079 0.3018644), wk = 0.0027027 k( 260) = ( 0.3050848 0.5284223 0.3018644), wk = 0.0027027 k( 261) = ( 0.2994350 0.5186367 0.3018644), wk = 0.0027027 k( 262) = ( 0.2937853 0.5088511 0.3018644), wk = 0.0027027 k( 263) = ( 0.2881356 0.4990655 0.3018644), wk = 0.0027027 k( 264) = ( 0.2824859 0.4892799 0.3018644), wk = 0.0027027 k( 265) = ( 0.2768362 0.4794943 0.3018644), wk = 0.0027027 k( 266) = ( 0.2711864 0.4697087 0.3018644), wk = 0.0027027 k( 267) = ( 0.2655367 0.4599231 0.3018644), wk = 0.0027027 k( 268) = ( 0.2598870 0.4501375 0.3018644), wk = 0.0027027 k( 269) = ( 0.2542373 0.4403519 0.3018644), wk = 0.0027027 k( 270) = ( 0.2485876 0.4305663 0.3018644), wk = 0.0027027 k( 271) = ( 0.2429379 0.4207807 0.3018644), wk = 0.0027027 k( 272) = ( 0.2372881 0.4109951 0.3018644), wk = 0.0027027 k( 273) = ( 0.2316384 0.4012095 0.3018644), wk = 0.0027027 k( 274) = ( 0.2259887 0.3914239 0.3018644), wk = 0.0027027 k( 275) = ( 0.2203390 0.3816383 0.3018644), wk = 0.0027027 k( 276) = ( 0.2146893 0.3718527 0.3018644), wk = 0.0027027 k( 277) = ( 0.2090395 0.3620671 0.3018644), wk = 0.0027027 k( 278) = ( 0.2033898 0.3522815 0.3018644), wk = 0.0027027 k( 279) = ( 0.1977401 0.3424959 0.3018644), wk = 0.0027027 k( 280) = ( 0.1920904 0.3327103 0.3018644), wk = 0.0027027 k( 281) = ( 0.1864407 0.3229247 0.3018644), wk = 0.0027027 k( 282) = ( 0.1807910 0.3131391 0.3018644), wk = 0.0027027 k( 283) = ( 0.1751412 0.3033535 0.3018644), wk = 0.0027027 k( 284) = ( 0.1694915 0.2935679 0.3018644), wk = 0.0027027 k( 285) = ( 0.1638418 0.2837823 0.3018644), wk = 0.0027027 k( 286) = ( 0.1581921 0.2739967 0.3018644), wk = 0.0027027 k( 287) = ( 0.1525424 0.2642111 0.3018644), wk = 0.0027027 k( 288) = ( 0.1468927 0.2544256 0.3018644), wk = 0.0027027 k( 289) = ( 0.1412429 0.2446399 0.3018644), wk = 0.0027027 k( 290) = ( 0.1355932 0.2348543 0.3018644), wk = 0.0027027 k( 291) = ( 0.1299435 0.2250687 0.3018644), wk = 0.0027027 k( 292) = ( 0.1242938 0.2152832 0.3018644), wk = 0.0027027 k( 293) = ( 0.1186441 0.2054976 0.3018644), wk = 0.0027027 k( 294) = ( 0.1129943 0.1957120 0.3018644), wk = 0.0027027 k( 295) = ( 0.1073446 0.1859264 0.3018644), wk = 0.0027027 k( 296) = ( 0.1016949 0.1761408 0.3018644), wk = 0.0027027 k( 297) = ( 0.0960452 0.1663552 0.3018644), wk = 0.0027027 k( 298) = ( 0.0903955 0.1565696 0.3018644), wk = 0.0027027 k( 299) = ( 0.0847458 0.1467840 0.3018644), wk = 0.0027027 k( 300) = ( 0.0790961 0.1369984 0.3018644), wk = 0.0027027 k( 301) = ( 0.0734463 0.1272128 0.3018644), wk = 0.0027027 k( 302) = ( 0.0677966 0.1174272 0.3018644), wk = 0.0027027 k( 303) = ( 0.0621469 0.1076416 0.3018644), wk = 0.0027027 k( 304) = ( 0.0564972 0.0978560 0.3018644), wk = 0.0027027 k( 305) = ( 0.0508475 0.0880704 0.3018644), wk = 0.0027027 k( 306) = ( 0.0451977 0.0782848 0.3018644), wk = 0.0027027 k( 307) = ( 0.0395480 0.0684992 0.3018644), wk = 0.0027027 k( 308) = ( 0.0338983 0.0587136 0.3018644), wk = 0.0027027 k( 309) = ( 0.0282486 0.0489280 0.3018644), wk = 0.0027027 k( 310) = ( 0.0225989 0.0391424 0.3018644), wk = 0.0027027 k( 311) = ( 0.0169491 0.0293568 0.3018644), wk = 0.0027027 k( 312) = ( 0.0112994 0.0195712 0.3018644), wk = 0.0027027 k( 313) = ( 0.0056497 0.0097856 0.3018644), wk = 0.0027027 k( 314) = ( 0.0000000 0.0000000 0.3018644), wk = 0.0027027 k( 315) = ( 0.5000000 0.2886751 0.3018644), wk = 0.0027027 k( 316) = ( 0.5000000 0.2886751 0.2906842), wk = 0.0027027 k( 317) = ( 0.5000000 0.2886751 0.2795041), wk = 0.0027027 k( 318) = ( 0.5000000 0.2886751 0.2683239), wk = 0.0027027 k( 319) = ( 0.5000000 0.2886751 0.2571438), wk = 0.0027027 k( 320) = ( 0.5000000 0.2886751 0.2459636), wk = 0.0027027 k( 321) = ( 0.5000000 0.2886751 0.2347834), wk = 0.0027027 k( 322) = ( 0.5000000 0.2886751 0.2236033), wk = 0.0027027 k( 323) = ( 0.5000000 0.2886751 0.2124231), wk = 0.0027027 k( 324) = ( 0.5000000 0.2886751 0.2012429), wk = 0.0027027 k( 325) = ( 0.5000000 0.2886751 0.1900628), wk = 0.0027027 k( 326) = ( 0.5000000 0.2886751 0.1788826), wk = 0.0027027 k( 327) = ( 0.5000000 0.2886751 0.1677024), wk = 0.0027027 k( 328) = ( 0.5000000 0.2886751 0.1565223), wk = 0.0027027 k( 329) = ( 0.5000000 0.2886751 0.1453421), wk = 0.0027027 k( 330) = ( 0.5000000 0.2886751 0.1341620), wk = 0.0027027 k( 331) = ( 0.5000000 0.2886751 0.1229818), wk = 0.0027027 k( 332) = ( 0.5000000 0.2886751 0.1118016), wk = 0.0027027 k( 333) = ( 0.5000000 0.2886751 0.1006215), wk = 0.0027027 k( 334) = ( 0.5000000 0.2886751 0.0894413), wk = 0.0027027 k( 335) = ( 0.5000000 0.2886751 0.0782611), wk = 0.0027027 k( 336) = ( 0.5000000 0.2886751 0.0670810), wk = 0.0027027 k( 337) = ( 0.5000000 0.2886751 0.0559008), wk = 0.0027027 k( 338) = ( 0.5000000 0.2886751 0.0447207), wk = 0.0027027 k( 339) = ( 0.5000000 0.2886751 0.0335405), wk = 0.0027027 k( 340) = ( 0.5000000 0.2886751 0.0223603), wk = 0.0027027 k( 341) = ( 0.5000000 0.2886751 0.0111802), wk = 0.0027027 k( 342) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027027 k( 343) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027027 k( 344) = ( 0.3333333 0.5773503 0.0111802), wk = 0.0027027 k( 345) = ( 0.3333333 0.5773503 0.0223603), wk = 0.0027027 k( 346) = ( 0.3333333 0.5773503 0.0335405), wk = 0.0027027 k( 347) = ( 0.3333333 0.5773503 0.0447207), wk = 0.0027027 k( 348) = ( 0.3333333 0.5773503 0.0559008), wk = 0.0027027 k( 349) = ( 0.3333333 0.5773503 0.0670810), wk = 0.0027027 k( 350) = ( 0.3333333 0.5773503 0.0782611), wk = 0.0027027 k( 351) = ( 0.3333333 0.5773503 0.0894413), wk = 0.0027027 k( 352) = ( 0.3333333 0.5773503 0.1006215), wk = 0.0027027 k( 353) = ( 0.3333333 0.5773503 0.1118016), wk = 0.0027027 k( 354) = ( 0.3333333 0.5773503 0.1229818), wk = 0.0027027 k( 355) = ( 0.3333333 0.5773503 0.1341620), wk = 0.0027027 k( 356) = ( 0.3333333 0.5773503 0.1453421), wk = 0.0027027 k( 357) = ( 0.3333333 0.5773503 0.1565223), wk = 0.0027027 k( 358) = ( 0.3333333 0.5773503 0.1677024), wk = 0.0027027 k( 359) = ( 0.3333333 0.5773503 0.1788826), wk = 0.0027027 k( 360) = ( 0.3333333 0.5773503 0.1900628), wk = 0.0027027 k( 361) = ( 0.3333333 0.5773503 0.2012429), wk = 0.0027027 k( 362) = ( 0.3333333 0.5773503 0.2124231), wk = 0.0027027 k( 363) = ( 0.3333333 0.5773503 0.2236033), wk = 0.0027027 k( 364) = ( 0.3333333 0.5773503 0.2347834), wk = 0.0027027 k( 365) = ( 0.3333333 0.5773503 0.2459636), wk = 0.0027027 k( 366) = ( 0.3333333 0.5773503 0.2571438), wk = 0.0027027 k( 367) = ( 0.3333333 0.5773503 0.2683239), wk = 0.0027027 k( 368) = ( 0.3333333 0.5773503 0.2795041), wk = 0.0027027 k( 369) = ( 0.3333333 0.5773503 0.2906842), wk = 0.0027027 k( 370) = ( 0.3333333 0.5773503 0.3018644), wk = 0.0027027 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 2) = ( 0.0098039 -0.0000000 0.0000000), wk = 0.0027027 k( 3) = ( 0.0196078 -0.0000000 0.0000000), wk = 0.0027027 k( 4) = ( 0.0294118 -0.0000000 0.0000000), wk = 0.0027027 k( 5) = ( 0.0392157 -0.0000000 0.0000000), wk = 0.0027027 k( 6) = ( 0.0490196 0.0000000 -0.0000000), wk = 0.0027027 k( 7) = ( 0.0588235 -0.0000000 0.0000000), wk = 0.0027027 k( 8) = ( 0.0686275 -0.0000000 0.0000000), wk = 0.0027027 k( 9) = ( 0.0784314 -0.0000000 0.0000000), wk = 0.0027027 k( 10) = ( 0.0882353 -0.0000000 0.0000000), wk = 0.0027027 k( 11) = ( 0.0980392 0.0000000 -0.0000000), wk = 0.0027027 k( 12) = ( 0.1078431 -0.0000000 0.0000000), wk = 0.0027027 k( 13) = ( 0.1176471 -0.0000000 0.0000000), wk = 0.0027027 k( 14) = ( 0.1274510 0.0000000 0.0000000), wk = 0.0027027 k( 15) = ( 0.1372549 -0.0000000 0.0000000), wk = 0.0027027 k( 16) = ( 0.1470588 -0.0000000 0.0000000), wk = 0.0027027 k( 17) = ( 0.1568627 -0.0000000 0.0000000), wk = 0.0027027 k( 18) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0027027 k( 19) = ( 0.1764706 -0.0000000 0.0000000), wk = 0.0027027 k( 20) = ( 0.1862745 -0.0000000 0.0000000), wk = 0.0027027 k( 21) = ( 0.1960784 0.0000000 0.0000000), wk = 0.0027027 k( 22) = ( 0.2058823 0.0000000 0.0000000), wk = 0.0027027 k( 23) = ( 0.2156863 -0.0000000 0.0000000), wk = 0.0027027 k( 24) = ( 0.2254902 -0.0000000 0.0000000), wk = 0.0027027 k( 25) = ( 0.2352941 -0.0000000 0.0000000), wk = 0.0027027 k( 26) = ( 0.2450980 -0.0000000 0.0000000), wk = 0.0027027 k( 27) = ( 0.2549020 0.0000000 0.0000000), wk = 0.0027027 k( 28) = ( 0.2647059 -0.0000000 -0.0000000), wk = 0.0027027 k( 29) = ( 0.2745098 -0.0000000 0.0000000), wk = 0.0027027 k( 30) = ( 0.2843137 -0.0000000 0.0000000), wk = 0.0027027 k( 31) = ( 0.2941177 -0.0000000 0.0000000), wk = 0.0027027 k( 32) = ( 0.3039216 -0.0000000 0.0000000), wk = 0.0027027 k( 33) = ( 0.3137255 -0.0000000 -0.0000000), wk = 0.0027027 k( 34) = ( 0.3235294 -0.0000000 0.0000000), wk = 0.0027027 k( 35) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0027027 k( 36) = ( 0.3431373 -0.0000000 0.0000000), wk = 0.0027027 k( 37) = ( 0.3529412 -0.0000000 0.0000000), wk = 0.0027027 k( 38) = ( 0.3627451 -0.0000000 0.0000000), wk = 0.0027027 k( 39) = ( 0.3725490 -0.0000000 0.0000000), wk = 0.0027027 k( 40) = ( 0.3823529 -0.0000000 0.0000000), wk = 0.0027027 k( 41) = ( 0.3921569 0.0000000 0.0000000), wk = 0.0027027 k( 42) = ( 0.4019608 -0.0000000 0.0000000), wk = 0.0027027 k( 43) = ( 0.4117647 -0.0000000 0.0000000), wk = 0.0027027 k( 44) = ( 0.4215686 0.0000000 0.0000000), wk = 0.0027027 k( 45) = ( 0.4313726 -0.0000000 0.0000000), wk = 0.0027027 k( 46) = ( 0.4411765 -0.0000000 0.0000000), wk = 0.0027027 k( 47) = ( 0.4509804 0.0000000 0.0000000), wk = 0.0027027 k( 48) = ( 0.4607843 -0.0000000 0.0000000), wk = 0.0027027 k( 49) = ( 0.4705882 -0.0000000 0.0000000), wk = 0.0027027 k( 50) = ( 0.4803922 -0.0000000 0.0000000), wk = 0.0027027 k( 51) = ( 0.4901961 -0.0000000 0.0000000), wk = 0.0027027 k( 52) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0027027 k( 53) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0027027 k( 54) = ( 0.4944444 0.0111111 0.0000000), wk = 0.0027027 k( 55) = ( 0.4888889 0.0222222 0.0000000), wk = 0.0027027 k( 56) = ( 0.4833333 0.0333333 0.0000000), wk = 0.0027027 k( 57) = ( 0.4777778 0.0444444 0.0000000), wk = 0.0027027 k( 58) = ( 0.4722222 0.0555556 -0.0000000), wk = 0.0027027 k( 59) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0027027 k( 60) = ( 0.4611111 0.0777778 0.0000000), wk = 0.0027027 k( 61) = ( 0.4555556 0.0888889 0.0000000), wk = 0.0027027 k( 62) = ( 0.4500000 0.1000000 0.0000000), wk = 0.0027027 k( 63) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0027027 k( 64) = ( 0.4388889 0.1222222 0.0000000), wk = 0.0027027 k( 65) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0027027 k( 66) = ( 0.4277778 0.1444444 -0.0000000), wk = 0.0027027 k( 67) = ( 0.4222222 0.1555556 0.0000000), wk = 0.0027027 k( 68) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0027027 k( 69) = ( 0.4111111 0.1777778 0.0000000), wk = 0.0027027 k( 70) = ( 0.4055556 0.1888889 0.0000000), wk = 0.0027027 k( 71) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0027027 k( 72) = ( 0.3944444 0.2111111 0.0000000), wk = 0.0027027 k( 73) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0027027 k( 74) = ( 0.3833333 0.2333333 0.0000000), wk = 0.0027027 k( 75) = ( 0.3777778 0.2444444 0.0000000), wk = 0.0027027 k( 76) = ( 0.3722222 0.2555556 0.0000000), wk = 0.0027027 k( 77) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0027027 k( 78) = ( 0.3611111 0.2777778 0.0000000), wk = 0.0027027 k( 79) = ( 0.3555556 0.2888889 0.0000000), wk = 0.0027027 k( 80) = ( 0.3500000 0.3000000 0.0000000), wk = 0.0027027 k( 81) = ( 0.3444444 0.3111111 0.0000000), wk = 0.0027027 k( 82) = ( 0.3388889 0.3222222 0.0000000), wk = 0.0027027 k( 83) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027027 k( 84) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027027 k( 85) = ( 0.3276836 0.3276836 0.0000000), wk = 0.0027027 k( 86) = ( 0.3220339 0.3220339 0.0000000), wk = 0.0027027 k( 87) = ( 0.3163842 0.3163842 0.0000000), wk = 0.0027027 k( 88) = ( 0.3107345 0.3107345 -0.0000000), wk = 0.0027027 k( 89) = ( 0.3050848 0.3050848 0.0000000), wk = 0.0027027 k( 90) = ( 0.2994350 0.2994350 -0.0000000), wk = 0.0027027 k( 91) = ( 0.2937853 0.2937853 0.0000000), wk = 0.0027027 k( 92) = ( 0.2881356 0.2881356 0.0000000), wk = 0.0027027 k( 93) = ( 0.2824859 0.2824859 0.0000000), wk = 0.0027027 k( 94) = ( 0.2768362 0.2768362 0.0000000), wk = 0.0027027 k( 95) = ( 0.2711864 0.2711864 0.0000000), wk = 0.0027027 k( 96) = ( 0.2655367 0.2655367 0.0000000), wk = 0.0027027 k( 97) = ( 0.2598870 0.2598870 0.0000000), wk = 0.0027027 k( 98) = ( 0.2542373 0.2542373 0.0000000), wk = 0.0027027 k( 99) = ( 0.2485876 0.2485876 0.0000000), wk = 0.0027027 k( 100) = ( 0.2429379 0.2429378 0.0000000), wk = 0.0027027 k( 101) = ( 0.2372881 0.2372881 0.0000000), wk = 0.0027027 k( 102) = ( 0.2316384 0.2316384 0.0000000), wk = 0.0027027 k( 103) = ( 0.2259887 0.2259887 0.0000000), wk = 0.0027027 k( 104) = ( 0.2203390 0.2203390 0.0000000), wk = 0.0027027 k( 105) = ( 0.2146893 0.2146893 0.0000000), wk = 0.0027027 k( 106) = ( 0.2090395 0.2090395 0.0000000), wk = 0.0027027 k( 107) = ( 0.2033898 0.2033898 0.0000000), wk = 0.0027027 k( 108) = ( 0.1977401 0.1977401 -0.0000000), wk = 0.0027027 k( 109) = ( 0.1920904 0.1920904 0.0000000), wk = 0.0027027 k( 110) = ( 0.1864407 0.1864407 0.0000000), wk = 0.0027027 k( 111) = ( 0.1807910 0.1807910 0.0000000), wk = 0.0027027 k( 112) = ( 0.1751412 0.1751412 0.0000000), wk = 0.0027027 k( 113) = ( 0.1694915 0.1694915 0.0000000), wk = 0.0027027 k( 114) = ( 0.1638418 0.1638418 0.0000000), wk = 0.0027027 k( 115) = ( 0.1581921 0.1581921 0.0000000), wk = 0.0027027 k( 116) = ( 0.1525424 0.1525424 0.0000000), wk = 0.0027027 k( 117) = ( 0.1468927 0.1468927 0.0000000), wk = 0.0027027 k( 118) = ( 0.1412429 0.1412429 0.0000000), wk = 0.0027027 k( 119) = ( 0.1355932 0.1355932 0.0000000), wk = 0.0027027 k( 120) = ( 0.1299435 0.1299435 0.0000000), wk = 0.0027027 k( 121) = ( 0.1242938 0.1242938 0.0000000), wk = 0.0027027 k( 122) = ( 0.1186441 0.1186441 0.0000000), wk = 0.0027027 k( 123) = ( 0.1129943 0.1129943 0.0000000), wk = 0.0027027 k( 124) = ( 0.1073446 0.1073446 0.0000000), wk = 0.0027027 k( 125) = ( 0.1016949 0.1016949 0.0000000), wk = 0.0027027 k( 126) = ( 0.0960452 0.0960452 0.0000000), wk = 0.0027027 k( 127) = ( 0.0903955 0.0903955 0.0000000), wk = 0.0027027 k( 128) = ( 0.0847458 0.0847458 0.0000000), wk = 0.0027027 k( 129) = ( 0.0790961 0.0790961 0.0000000), wk = 0.0027027 k( 130) = ( 0.0734463 0.0734463 0.0000000), wk = 0.0027027 k( 131) = ( 0.0677966 0.0677966 0.0000000), wk = 0.0027027 k( 132) = ( 0.0621469 0.0621469 0.0000000), wk = 0.0027027 k( 133) = ( 0.0564972 0.0564972 -0.0000000), wk = 0.0027027 k( 134) = ( 0.0508475 0.0508475 0.0000000), wk = 0.0027027 k( 135) = ( 0.0451977 0.0451977 0.0000000), wk = 0.0027027 k( 136) = ( 0.0395480 0.0395480 0.0000000), wk = 0.0027027 k( 137) = ( 0.0338983 0.0338983 0.0000000), wk = 0.0027027 k( 138) = ( 0.0282486 0.0282486 -0.0000000), wk = 0.0027027 k( 139) = ( 0.0225989 0.0225989 0.0000000), wk = 0.0027027 k( 140) = ( 0.0169491 0.0169491 0.0000000), wk = 0.0027027 k( 141) = ( 0.0112994 0.0112994 0.0000000), wk = 0.0027027 k( 142) = ( 0.0056497 0.0056497 0.0000000), wk = 0.0027027 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 145) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0027027 k( 146) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0027027 k( 147) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0027027 k( 148) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0027027 k( 149) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0027027 k( 150) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027027 k( 151) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0027027 k( 152) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0027027 k( 153) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027027 k( 154) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0027027 k( 155) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0027027 k( 156) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027027 k( 157) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0027027 k( 158) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0027027 k( 159) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0027027 k( 160) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0027027 k( 161) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0027027 k( 162) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027027 k( 163) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0027027 k( 164) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0027027 k( 165) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0027027 k( 166) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0027027 k( 167) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0027027 k( 168) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027027 k( 169) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0027027 k( 170) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0027027 k( 171) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027027 k( 172) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027027 k( 173) = ( 0.0098039 -0.0000000 0.5000000), wk = 0.0027027 k( 174) = ( 0.0196078 -0.0000000 0.5000000), wk = 0.0027027 k( 175) = ( 0.0294118 -0.0000000 0.5000000), wk = 0.0027027 k( 176) = ( 0.0392157 -0.0000000 0.5000000), wk = 0.0027027 k( 177) = ( 0.0490196 0.0000000 0.5000000), wk = 0.0027027 k( 178) = ( 0.0588235 -0.0000000 0.5000000), wk = 0.0027027 k( 179) = ( 0.0686275 -0.0000000 0.5000000), wk = 0.0027027 k( 180) = ( 0.0784314 -0.0000000 0.5000000), wk = 0.0027027 k( 181) = ( 0.0882353 -0.0000000 0.5000000), wk = 0.0027027 k( 182) = ( 0.0980392 0.0000000 0.5000000), wk = 0.0027027 k( 183) = ( 0.1078431 -0.0000000 0.5000000), wk = 0.0027027 k( 184) = ( 0.1176471 -0.0000000 0.5000000), wk = 0.0027027 k( 185) = ( 0.1274510 0.0000000 0.5000000), wk = 0.0027027 k( 186) = ( 0.1372549 -0.0000000 0.5000000), wk = 0.0027027 k( 187) = ( 0.1470588 -0.0000000 0.5000000), wk = 0.0027027 k( 188) = ( 0.1568627 -0.0000000 0.5000000), wk = 0.0027027 k( 189) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0027027 k( 190) = ( 0.1764706 -0.0000000 0.5000000), wk = 0.0027027 k( 191) = ( 0.1862745 -0.0000000 0.5000000), wk = 0.0027027 k( 192) = ( 0.1960784 0.0000000 0.5000000), wk = 0.0027027 k( 193) = ( 0.2058823 0.0000000 0.5000000), wk = 0.0027027 k( 194) = ( 0.2156863 -0.0000000 0.5000000), wk = 0.0027027 k( 195) = ( 0.2254902 -0.0000000 0.5000000), wk = 0.0027027 k( 196) = ( 0.2352941 -0.0000000 0.5000000), wk = 0.0027027 k( 197) = ( 0.2450980 -0.0000000 0.5000000), wk = 0.0027027 k( 198) = ( 0.2549020 0.0000000 0.5000000), wk = 0.0027027 k( 199) = ( 0.2647059 -0.0000000 0.5000000), wk = 0.0027027 k( 200) = ( 0.2745098 -0.0000000 0.5000000), wk = 0.0027027 k( 201) = ( 0.2843137 -0.0000000 0.5000000), wk = 0.0027027 k( 202) = ( 0.2941177 -0.0000000 0.5000000), wk = 0.0027027 k( 203) = ( 0.3039216 -0.0000000 0.5000000), wk = 0.0027027 k( 204) = ( 0.3137255 -0.0000000 0.5000000), wk = 0.0027027 k( 205) = ( 0.3235294 -0.0000000 0.5000000), wk = 0.0027027 k( 206) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0027027 k( 207) = ( 0.3431373 -0.0000000 0.5000000), wk = 0.0027027 k( 208) = ( 0.3529412 -0.0000000 0.5000000), wk = 0.0027027 k( 209) = ( 0.3627451 -0.0000000 0.5000000), wk = 0.0027027 k( 210) = ( 0.3725490 -0.0000000 0.5000000), wk = 0.0027027 k( 211) = ( 0.3823529 -0.0000000 0.5000000), wk = 0.0027027 k( 212) = ( 0.3921569 0.0000000 0.5000000), wk = 0.0027027 k( 213) = ( 0.4019608 -0.0000000 0.5000000), wk = 0.0027027 k( 214) = ( 0.4117647 -0.0000000 0.5000000), wk = 0.0027027 k( 215) = ( 0.4215686 0.0000000 0.5000000), wk = 0.0027027 k( 216) = ( 0.4313726 -0.0000000 0.5000000), wk = 0.0027027 k( 217) = ( 0.4411765 -0.0000000 0.5000000), wk = 0.0027027 k( 218) = ( 0.4509804 0.0000000 0.5000000), wk = 0.0027027 k( 219) = ( 0.4607843 -0.0000000 0.5000000), wk = 0.0027027 k( 220) = ( 0.4705882 -0.0000000 0.5000000), wk = 0.0027027 k( 221) = ( 0.4803922 -0.0000000 0.5000000), wk = 0.0027027 k( 222) = ( 0.4901961 -0.0000000 0.5000000), wk = 0.0027027 k( 223) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027027 k( 224) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027027 k( 225) = ( 0.4944444 0.0111111 0.5000000), wk = 0.0027027 k( 226) = ( 0.4888889 0.0222222 0.5000000), wk = 0.0027027 k( 227) = ( 0.4833333 0.0333333 0.5000000), wk = 0.0027027 k( 228) = ( 0.4777778 0.0444444 0.5000000), wk = 0.0027027 k( 229) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0027027 k( 230) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0027027 k( 231) = ( 0.4611111 0.0777778 0.5000000), wk = 0.0027027 k( 232) = ( 0.4555556 0.0888889 0.5000000), wk = 0.0027027 k( 233) = ( 0.4500000 0.1000000 0.5000000), wk = 0.0027027 k( 234) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0027027 k( 235) = ( 0.4388889 0.1222222 0.5000000), wk = 0.0027027 k( 236) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0027027 k( 237) = ( 0.4277778 0.1444444 0.5000000), wk = 0.0027027 k( 238) = ( 0.4222222 0.1555556 0.5000000), wk = 0.0027027 k( 239) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0027027 k( 240) = ( 0.4111111 0.1777778 0.5000000), wk = 0.0027027 k( 241) = ( 0.4055556 0.1888889 0.5000000), wk = 0.0027027 k( 242) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0027027 k( 243) = ( 0.3944444 0.2111111 0.5000000), wk = 0.0027027 k( 244) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0027027 k( 245) = ( 0.3833333 0.2333333 0.5000000), wk = 0.0027027 k( 246) = ( 0.3777778 0.2444444 0.5000000), wk = 0.0027027 k( 247) = ( 0.3722222 0.2555556 0.5000000), wk = 0.0027027 k( 248) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0027027 k( 249) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0027027 k( 250) = ( 0.3555556 0.2888889 0.5000000), wk = 0.0027027 k( 251) = ( 0.3500000 0.3000000 0.5000000), wk = 0.0027027 k( 252) = ( 0.3444444 0.3111111 0.5000000), wk = 0.0027027 k( 253) = ( 0.3388889 0.3222222 0.5000000), wk = 0.0027027 k( 254) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027027 k( 255) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027027 k( 256) = ( 0.3276836 0.3276836 0.5000000), wk = 0.0027027 k( 257) = ( 0.3220339 0.3220339 0.5000000), wk = 0.0027027 k( 258) = ( 0.3163842 0.3163842 0.5000000), wk = 0.0027027 k( 259) = ( 0.3107345 0.3107345 0.5000000), wk = 0.0027027 k( 260) = ( 0.3050848 0.3050848 0.5000000), wk = 0.0027027 k( 261) = ( 0.2994350 0.2994350 0.5000000), wk = 0.0027027 k( 262) = ( 0.2937853 0.2937853 0.5000000), wk = 0.0027027 k( 263) = ( 0.2881356 0.2881356 0.5000000), wk = 0.0027027 k( 264) = ( 0.2824859 0.2824859 0.5000000), wk = 0.0027027 k( 265) = ( 0.2768362 0.2768362 0.5000000), wk = 0.0027027 k( 266) = ( 0.2711864 0.2711864 0.5000000), wk = 0.0027027 k( 267) = ( 0.2655367 0.2655367 0.5000000), wk = 0.0027027 k( 268) = ( 0.2598870 0.2598870 0.5000000), wk = 0.0027027 k( 269) = ( 0.2542373 0.2542373 0.5000000), wk = 0.0027027 k( 270) = ( 0.2485876 0.2485876 0.5000000), wk = 0.0027027 k( 271) = ( 0.2429379 0.2429378 0.5000000), wk = 0.0027027 k( 272) = ( 0.2372881 0.2372881 0.5000000), wk = 0.0027027 k( 273) = ( 0.2316384 0.2316384 0.5000000), wk = 0.0027027 k( 274) = ( 0.2259887 0.2259887 0.5000000), wk = 0.0027027 k( 275) = ( 0.2203390 0.2203390 0.5000000), wk = 0.0027027 k( 276) = ( 0.2146893 0.2146893 0.5000000), wk = 0.0027027 k( 277) = ( 0.2090395 0.2090395 0.5000000), wk = 0.0027027 k( 278) = ( 0.2033898 0.2033898 0.5000000), wk = 0.0027027 k( 279) = ( 0.1977401 0.1977401 0.5000000), wk = 0.0027027 k( 280) = ( 0.1920904 0.1920904 0.5000000), wk = 0.0027027 k( 281) = ( 0.1864407 0.1864407 0.5000000), wk = 0.0027027 k( 282) = ( 0.1807910 0.1807910 0.5000000), wk = 0.0027027 k( 283) = ( 0.1751412 0.1751412 0.5000000), wk = 0.0027027 k( 284) = ( 0.1694915 0.1694915 0.5000000), wk = 0.0027027 k( 285) = ( 0.1638418 0.1638418 0.5000000), wk = 0.0027027 k( 286) = ( 0.1581921 0.1581921 0.5000000), wk = 0.0027027 k( 287) = ( 0.1525424 0.1525424 0.5000000), wk = 0.0027027 k( 288) = ( 0.1468927 0.1468927 0.5000000), wk = 0.0027027 k( 289) = ( 0.1412429 0.1412429 0.5000000), wk = 0.0027027 k( 290) = ( 0.1355932 0.1355932 0.5000000), wk = 0.0027027 k( 291) = ( 0.1299435 0.1299435 0.5000000), wk = 0.0027027 k( 292) = ( 0.1242938 0.1242938 0.5000000), wk = 0.0027027 k( 293) = ( 0.1186441 0.1186441 0.5000000), wk = 0.0027027 k( 294) = ( 0.1129943 0.1129943 0.5000000), wk = 0.0027027 k( 295) = ( 0.1073446 0.1073446 0.5000000), wk = 0.0027027 k( 296) = ( 0.1016949 0.1016949 0.5000000), wk = 0.0027027 k( 297) = ( 0.0960452 0.0960452 0.5000000), wk = 0.0027027 k( 298) = ( 0.0903955 0.0903955 0.5000000), wk = 0.0027027 k( 299) = ( 0.0847458 0.0847458 0.5000000), wk = 0.0027027 k( 300) = ( 0.0790961 0.0790961 0.5000000), wk = 0.0027027 k( 301) = ( 0.0734463 0.0734463 0.5000000), wk = 0.0027027 k( 302) = ( 0.0677966 0.0677966 0.5000000), wk = 0.0027027 k( 303) = ( 0.0621469 0.0621469 0.5000000), wk = 0.0027027 k( 304) = ( 0.0564972 0.0564972 0.5000000), wk = 0.0027027 k( 305) = ( 0.0508475 0.0508475 0.5000000), wk = 0.0027027 k( 306) = ( 0.0451977 0.0451977 0.5000000), wk = 0.0027027 k( 307) = ( 0.0395480 0.0395480 0.5000000), wk = 0.0027027 k( 308) = ( 0.0338983 0.0338983 0.5000000), wk = 0.0027027 k( 309) = ( 0.0282486 0.0282486 0.5000000), wk = 0.0027027 k( 310) = ( 0.0225989 0.0225989 0.5000000), wk = 0.0027027 k( 311) = ( 0.0169491 0.0169491 0.5000000), wk = 0.0027027 k( 312) = ( 0.0112994 0.0112994 0.5000000), wk = 0.0027027 k( 313) = ( 0.0056497 0.0056497 0.5000000), wk = 0.0027027 k( 314) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027027 k( 315) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027027 k( 316) = ( 0.5000000 -0.0000000 0.4814815), wk = 0.0027027 k( 317) = ( 0.5000000 -0.0000000 0.4629630), wk = 0.0027027 k( 318) = ( 0.5000000 -0.0000000 0.4444444), wk = 0.0027027 k( 319) = ( 0.5000000 -0.0000000 0.4259259), wk = 0.0027027 k( 320) = ( 0.5000000 -0.0000000 0.4074074), wk = 0.0027027 k( 321) = ( 0.5000000 -0.0000000 0.3888889), wk = 0.0027027 k( 322) = ( 0.5000000 -0.0000000 0.3703704), wk = 0.0027027 k( 323) = ( 0.5000000 -0.0000000 0.3518519), wk = 0.0027027 k( 324) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0027027 k( 325) = ( 0.5000000 -0.0000000 0.3148148), wk = 0.0027027 k( 326) = ( 0.5000000 -0.0000000 0.2962963), wk = 0.0027027 k( 327) = ( 0.5000000 -0.0000000 0.2777778), wk = 0.0027027 k( 328) = ( 0.5000000 -0.0000000 0.2592593), wk = 0.0027027 k( 329) = ( 0.5000000 -0.0000000 0.2407407), wk = 0.0027027 k( 330) = ( 0.5000000 -0.0000000 0.2222222), wk = 0.0027027 k( 331) = ( 0.5000000 -0.0000000 0.2037037), wk = 0.0027027 k( 332) = ( 0.5000000 -0.0000000 0.1851852), wk = 0.0027027 k( 333) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0027027 k( 334) = ( 0.5000000 -0.0000000 0.1481482), wk = 0.0027027 k( 335) = ( 0.5000000 -0.0000000 0.1296296), wk = 0.0027027 k( 336) = ( 0.5000000 -0.0000000 0.1111111), wk = 0.0027027 k( 337) = ( 0.5000000 -0.0000000 0.0925926), wk = 0.0027027 k( 338) = ( 0.5000000 -0.0000000 0.0740741), wk = 0.0027027 k( 339) = ( 0.5000000 -0.0000000 0.0555556), wk = 0.0027027 k( 340) = ( 0.5000000 -0.0000000 0.0370370), wk = 0.0027027 k( 341) = ( 0.5000000 -0.0000000 0.0185185), wk = 0.0027027 k( 342) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0027027 k( 343) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027027 k( 344) = ( 0.3333333 0.3333333 0.0185185), wk = 0.0027027 k( 345) = ( 0.3333333 0.3333333 0.0370370), wk = 0.0027027 k( 346) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0027027 k( 347) = ( 0.3333333 0.3333333 0.0740741), wk = 0.0027027 k( 348) = ( 0.3333333 0.3333333 0.0925926), wk = 0.0027027 k( 349) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027027 k( 350) = ( 0.3333333 0.3333333 0.1296296), wk = 0.0027027 k( 351) = ( 0.3333333 0.3333333 0.1481481), wk = 0.0027027 k( 352) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0027027 k( 353) = ( 0.3333333 0.3333333 0.1851852), wk = 0.0027027 k( 354) = ( 0.3333333 0.3333333 0.2037037), wk = 0.0027027 k( 355) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027027 k( 356) = ( 0.3333333 0.3333333 0.2407407), wk = 0.0027027 k( 357) = ( 0.3333333 0.3333333 0.2592593), wk = 0.0027027 k( 358) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0027027 k( 359) = ( 0.3333333 0.3333333 0.2962963), wk = 0.0027027 k( 360) = ( 0.3333333 0.3333333 0.3148148), wk = 0.0027027 k( 361) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027027 k( 362) = ( 0.3333333 0.3333333 0.3518519), wk = 0.0027027 k( 363) = ( 0.3333333 0.3333333 0.3703704), wk = 0.0027027 k( 364) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0027027 k( 365) = ( 0.3333333 0.3333333 0.4074074), wk = 0.0027027 k( 366) = ( 0.3333333 0.3333333 0.4259259), wk = 0.0027027 k( 367) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027027 k( 368) = ( 0.3333333 0.3333333 0.4629630), wk = 0.0027027 k( 369) = ( 0.3333333 0.3333333 0.4814815), wk = 0.0027027 k( 370) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027027 Dense grid: 43281 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 16589 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 92, 24) NL pseudopotentials 0.04 Mb ( 46, 56) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 901) G-vector shells 0.00 Mb ( 461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 92, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 56, 2, 24) The potential is recalculated from file : ./BP.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 37.9 secs Computing kpt #: 2 total cpu time spent up to now is 38.3 secs Computing kpt #: 3 total cpu time spent up to now is 38.7 secs Computing kpt #: 4 total cpu time spent up to now is 39.0 secs Computing kpt #: 5 total cpu time spent up to now is 39.4 secs Computing kpt #: 6 total cpu time spent up to now is 39.7 secs Computing kpt #: 7 total cpu time spent up to now is 40.1 secs Computing kpt #: 8 total cpu time spent up to now is 40.4 secs Computing kpt #: 9 total cpu time spent up to now is 40.8 secs Computing kpt #: 10 total cpu time spent up to now is 41.1 secs Computing kpt #: 11 total cpu time spent up to now is 41.4 secs Computing kpt #: 12 total cpu time spent up to now is 41.8 secs Computing kpt #: 13 total cpu time spent up to now is 42.1 secs Computing kpt #: 14 total cpu time spent up to now is 42.5 secs Computing kpt #: 15 total cpu time spent up to now is 42.8 secs Computing kpt #: 16 total cpu time spent up to now is 43.2 secs Computing kpt #: 17 total cpu time spent up to now is 43.6 secs Computing kpt #: 18 total cpu time spent up to now is 44.0 secs Computing kpt #: 19 total cpu time spent up to now is 44.5 secs Computing kpt #: 20 total cpu time spent up to now is 44.8 secs Computing kpt #: 21 total cpu time spent up to now is 45.2 secs Computing kpt #: 22 total cpu time spent up to now is 45.6 secs Computing kpt #: 23 total cpu time spent up to now is 45.9 secs Computing kpt #: 24 total cpu time spent up to now is 46.2 secs Computing kpt #: 25 total cpu time spent up to now is 46.4 secs Computing kpt #: 26 total cpu time spent up to now is 46.7 secs Computing kpt #: 27 total cpu time spent up to now is 47.0 secs Computing kpt #: 28 total cpu time spent up to now is 47.3 secs Computing kpt #: 29 total cpu time spent up to now is 47.6 secs Computing kpt #: 30 total cpu time spent up to now is 48.0 secs Computing kpt #: 31 total cpu time spent up to now is 48.3 secs Computing kpt #: 32 total cpu time spent up to now is 48.6 secs Computing kpt #: 33 total cpu time spent up to now is 49.0 secs Computing kpt #: 34 total cpu time spent up to now is 49.4 secs Computing kpt #: 35 total cpu time spent up to now is 49.8 secs Computing kpt #: 36 total cpu time spent up to now is 50.2 secs Computing kpt #: 37 total cpu time spent up to now is 50.6 secs Computing kpt #: 38 total cpu time spent up to now is 51.0 secs Computing kpt #: 39 total cpu time spent up to now is 51.4 secs Computing kpt #: 40 total cpu time spent up to now is 51.8 secs Computing kpt #: 41 total cpu time spent up to now is 52.2 secs Computing kpt #: 42 total cpu time spent up to now is 52.5 secs Computing kpt #: 43 total cpu time spent up to now is 52.9 secs Computing kpt #: 44 total cpu time spent up to now is 53.3 secs Computing kpt #: 45 total cpu time spent up to now is 53.6 secs Computing kpt #: 46 total cpu time spent up to now is 54.1 secs Computing kpt #: 47 total cpu time spent up to now is 54.5 secs Computing kpt #: 48 total cpu time spent up to now is 54.9 secs Computing kpt #: 49 total cpu time spent up to now is 55.3 secs Computing kpt #: 50 total cpu time spent up to now is 55.7 secs Computing kpt #: 51 total cpu time spent up to now is 56.0 secs Computing kpt #: 52 total cpu time spent up to now is 56.5 secs Computing kpt #: 53 total cpu time spent up to now is 56.8 secs Computing kpt #: 54 total cpu time spent up to now is 57.2 secs Computing kpt #: 55 total cpu time spent up to now is 57.6 secs Computing kpt #: 56 total cpu time spent up to now is 58.0 secs Computing kpt #: 57 total cpu time spent up to now is 58.3 secs Computing kpt #: 58 total cpu time spent up to now is 58.7 secs Computing kpt #: 59 total cpu time spent up to now is 59.1 secs Computing kpt #: 60 total cpu time spent up to now is 59.5 secs Computing kpt #: 61 total cpu time spent up to now is 59.9 secs Computing kpt #: 62 total cpu time spent up to now is 60.2 secs Computing kpt #: 63 total cpu time spent up to now is 60.6 secs Computing kpt #: 64 total cpu time spent up to now is 61.0 secs Computing kpt #: 65 total cpu time spent up to now is 61.3 secs Computing kpt #: 66 total cpu time spent up to now is 61.7 secs Computing kpt #: 67 total cpu time spent up to now is 62.1 secs Computing kpt #: 68 total cpu time spent up to now is 62.5 secs Computing kpt #: 69 total cpu time spent up to now is 62.9 secs Computing kpt #: 70 total cpu time spent up to now is 63.3 secs Computing kpt #: 71 total cpu time spent up to now is 63.7 secs Computing kpt #: 72 total cpu time spent up to now is 64.3 secs Computing kpt #: 73 total cpu time spent up to now is 64.7 secs Computing kpt #: 74 total cpu time spent up to now is 65.1 secs Computing kpt #: 75 total cpu time spent up to now is 65.4 secs Computing kpt #: 76 total cpu time spent up to now is 65.8 secs Computing kpt #: 77 total cpu time spent up to now is 66.2 secs Computing kpt #: 78 total cpu time spent up to now is 66.6 secs Computing kpt #: 79 total cpu time spent up to now is 67.0 secs Computing kpt #: 80 total cpu time spent up to now is 67.3 secs Computing kpt #: 81 total cpu time spent up to now is 67.7 secs Computing kpt #: 82 total cpu time spent up to now is 68.2 secs Computing kpt #: 83 total cpu time spent up to now is 68.7 secs Computing kpt #: 84 total cpu time spent up to now is 69.2 secs Computing kpt #: 85 total cpu time spent up to now is 69.6 secs Computing kpt #: 86 total cpu time spent up to now is 70.0 secs Computing kpt #: 87 total cpu time spent up to now is 70.4 secs Computing kpt #: 88 total cpu time spent up to now is 70.8 secs Computing kpt #: 89 total cpu time spent up to now is 71.2 secs Computing kpt #: 90 total cpu time spent up to now is 71.7 secs Computing kpt #: 91 total cpu time spent up to now is 72.3 secs Computing kpt #: 92 total cpu time spent up to now is 72.8 secs Computing kpt #: 93 total cpu time spent up to now is 73.2 secs Computing kpt #: 94 total cpu time spent up to now is 73.7 secs Computing kpt #: 95 total cpu time spent up to now is 74.1 secs Computing kpt #: 96 total cpu time spent up to now is 74.4 secs Computing kpt #: 97 total cpu time spent up to now is 74.7 secs Computing kpt #: 98 total cpu time spent up to now is 75.1 secs Computing kpt #: 99 total cpu time spent up to now is 75.4 secs Computing kpt #: 100 total cpu time spent up to now is 75.7 secs Computing kpt #: 101 total cpu time spent up to now is 76.0 secs Computing kpt #: 102 total cpu time spent up to now is 76.6 secs Computing kpt #: 103 total cpu time spent up to now is 76.9 secs Computing kpt #: 104 total cpu time spent up to now is 77.2 secs Computing kpt #: 105 total cpu time spent up to now is 77.5 secs Computing kpt #: 106 total cpu time spent up to now is 78.0 secs Computing kpt #: 107 total cpu time spent up to now is 78.4 secs Computing kpt #: 108 total cpu time spent up to now is 78.8 secs Computing kpt #: 109 total cpu time spent up to now is 79.2 secs Computing kpt #: 110 total cpu time spent up to now is 79.6 secs Computing kpt #: 111 total cpu time spent up to now is 79.9 secs Computing kpt #: 112 total cpu time spent up to now is 80.5 secs Computing kpt #: 113 total cpu time spent up to now is 80.9 secs Computing kpt #: 114 total cpu time spent up to now is 81.3 secs Computing kpt #: 115 total cpu time spent up to now is 81.7 secs Computing kpt #: 116 total cpu time spent up to now is 82.1 secs Computing kpt #: 117 total cpu time spent up to now is 82.9 secs Computing kpt #: 118 total cpu time spent up to now is 83.3 secs Computing kpt #: 119 total cpu time spent up to now is 83.9 secs Computing kpt #: 120 total cpu time spent up to now is 84.3 secs Computing kpt #: 121 total cpu time spent up to now is 85.1 secs Computing kpt #: 122 total cpu time spent up to now is 85.7 secs Computing kpt #: 123 total cpu time spent up to now is 86.2 secs Computing kpt #: 124 total cpu time spent up to now is 86.6 secs Computing kpt #: 125 total cpu time spent up to now is 87.1 secs Computing kpt #: 126 total cpu time spent up to now is 87.5 secs Computing kpt #: 127 total cpu time spent up to now is 87.8 secs Computing kpt #: 128 total cpu time spent up to now is 88.1 secs Computing kpt #: 129 total cpu time spent up to now is 88.5 secs Computing kpt #: 130 total cpu time spent up to now is 88.8 secs Computing kpt #: 131 total cpu time spent up to now is 89.2 secs Computing kpt #: 132 total cpu time spent up to now is 89.6 secs Computing kpt #: 133 total cpu time spent up to now is 90.0 secs Computing kpt #: 134 total cpu time spent up to now is 90.4 secs Computing kpt #: 135 total cpu time spent up to now is 90.8 secs Computing kpt #: 136 total cpu time spent up to now is 91.2 secs Computing kpt #: 137 total cpu time spent up to now is 91.7 secs Computing kpt #: 138 total cpu time spent up to now is 92.1 secs Computing kpt #: 139 total cpu time spent up to now is 92.7 secs Computing kpt #: 140 total cpu time spent up to now is 93.1 secs Computing kpt #: 141 total cpu time spent up to now is 93.5 secs Computing kpt #: 142 total cpu time spent up to now is 93.9 secs Computing kpt #: 143 total cpu time spent up to now is 94.2 secs Computing kpt #: 144 total cpu time spent up to now is 94.8 secs Computing kpt #: 145 total cpu time spent up to now is 95.2 secs Computing kpt #: 146 total cpu time spent up to now is 95.5 secs Computing kpt #: 147 total cpu time spent up to now is 95.9 secs Computing kpt #: 148 total cpu time spent up to now is 96.4 secs Computing kpt #: 149 total cpu time spent up to now is 96.8 secs Computing kpt #: 150 total cpu time spent up to now is 97.2 secs Computing kpt #: 151 total cpu time spent up to now is 97.7 secs Computing kpt #: 152 total cpu time spent up to now is 98.2 secs Computing kpt #: 153 total cpu time spent up to now is 98.6 secs Computing kpt #: 154 total cpu time spent up to now is 99.0 secs Computing kpt #: 155 total cpu time spent up to now is 99.3 secs Computing kpt #: 156 total cpu time spent up to now is 99.7 secs Computing kpt #: 157 total cpu time spent up to now is 100.1 secs Computing kpt #: 158 total cpu time spent up to now is 100.4 secs Computing kpt #: 159 total cpu time spent up to now is 100.7 secs Computing kpt #: 160 total cpu time spent up to now is 101.1 secs Computing kpt #: 161 total cpu time spent up to now is 101.4 secs Computing kpt #: 162 total cpu time spent up to now is 101.7 secs Computing kpt #: 163 total cpu time spent up to now is 102.0 secs Computing kpt #: 164 total cpu time spent up to now is 102.4 secs Computing kpt #: 165 total cpu time spent up to now is 102.7 secs Computing kpt #: 166 total cpu time spent up to now is 103.1 secs Computing kpt #: 167 total cpu time spent up to now is 103.5 secs Computing kpt #: 168 total cpu time spent up to now is 104.1 secs Computing kpt #: 169 total cpu time spent up to now is 104.5 secs Computing kpt #: 170 total cpu time spent up to now is 104.9 secs Computing kpt #: 171 total cpu time spent up to now is 105.4 secs Computing kpt #: 172 total cpu time spent up to now is 105.8 secs Computing kpt #: 173 total cpu time spent up to now is 106.2 secs Computing kpt #: 174 total cpu time spent up to now is 106.7 secs Computing kpt #: 175 total cpu time spent up to now is 107.1 secs Computing kpt #: 176 total cpu time spent up to now is 107.5 secs Computing kpt #: 177 total cpu time spent up to now is 108.0 secs Computing kpt #: 178 total cpu time spent up to now is 108.5 secs Computing kpt #: 179 total cpu time spent up to now is 108.9 secs Computing kpt #: 180 total cpu time spent up to now is 109.3 secs Computing kpt #: 181 total cpu time spent up to now is 109.8 secs Computing kpt #: 182 total cpu time spent up to now is 110.2 secs Computing kpt #: 183 total cpu time spent up to now is 110.6 secs Computing kpt #: 184 total cpu time spent up to now is 111.0 secs Computing kpt #: 185 total cpu time spent up to now is 111.4 secs Computing kpt #: 186 total cpu time spent up to now is 111.8 secs Computing kpt #: 187 total cpu time spent up to now is 112.2 secs Computing kpt #: 188 total cpu time spent up to now is 112.6 secs Computing kpt #: 189 total cpu time spent up to now is 113.0 secs Computing kpt #: 190 total cpu time spent up to now is 113.3 secs Computing kpt #: 191 total cpu time spent up to now is 113.7 secs Computing kpt #: 192 total cpu time spent up to now is 114.3 secs Computing kpt #: 193 total cpu time spent up to now is 114.6 secs Computing kpt #: 194 total cpu time spent up to now is 115.0 secs Computing kpt #: 195 total cpu time spent up to now is 115.4 secs Computing kpt #: 196 total cpu time spent up to now is 115.8 secs Computing kpt #: 197 total cpu time spent up to now is 116.2 secs Computing kpt #: 198 total cpu time spent up to now is 116.5 secs Computing kpt #: 199 total cpu time spent up to now is 116.8 secs Computing kpt #: 200 total cpu time spent up to now is 117.1 secs Computing kpt #: 201 total cpu time spent up to now is 117.4 secs Computing kpt #: 202 total cpu time spent up to now is 117.7 secs Computing kpt #: 203 total cpu time spent up to now is 118.0 secs Computing kpt #: 204 total cpu time spent up to now is 118.3 secs Computing kpt #: 205 total cpu time spent up to now is 118.5 secs Computing kpt #: 206 total cpu time spent up to now is 118.8 secs Computing kpt #: 207 total cpu time spent up to now is 119.0 secs Computing kpt #: 208 total cpu time spent up to now is 119.3 secs Computing kpt #: 209 total cpu time spent up to now is 119.6 secs Computing kpt #: 210 total cpu time spent up to now is 119.8 secs Computing kpt #: 211 total cpu time spent up to now is 120.2 secs Computing kpt #: 212 total cpu time spent up to now is 120.5 secs Computing kpt #: 213 total cpu time spent up to now is 120.8 secs Computing kpt #: 214 total cpu time spent up to now is 121.1 secs Computing kpt #: 215 total cpu time spent up to now is 121.3 secs Computing kpt #: 216 total cpu time spent up to now is 121.6 secs Computing kpt #: 217 total cpu time spent up to now is 121.9 secs Computing kpt #: 218 total cpu time spent up to now is 122.1 secs Computing kpt #: 219 total cpu time spent up to now is 122.4 secs Computing kpt #: 220 total cpu time spent up to now is 122.6 secs Computing kpt #: 221 total cpu time spent up to now is 122.9 secs Computing kpt #: 222 total cpu time spent up to now is 123.2 secs Computing kpt #: 223 total cpu time spent up to now is 123.4 secs Computing kpt #: 224 total cpu time spent up to now is 123.7 secs Computing kpt #: 225 total cpu time spent up to now is 123.9 secs Computing kpt #: 226 total cpu time spent up to now is 124.2 secs Computing kpt #: 227 total cpu time spent up to now is 124.4 secs Computing kpt #: 228 total cpu time spent up to now is 124.7 secs Computing kpt #: 229 total cpu time spent up to now is 124.9 secs Computing kpt #: 230 total cpu time spent up to now is 125.2 secs Computing kpt #: 231 total cpu time spent up to now is 125.5 secs Computing kpt #: 232 total cpu time spent up to now is 125.7 secs Computing kpt #: 233 total cpu time spent up to now is 126.0 secs Computing kpt #: 234 total cpu time spent up to now is 126.4 secs Computing kpt #: 235 total cpu time spent up to now is 126.8 secs Computing kpt #: 236 total cpu time spent up to now is 127.1 secs Computing kpt #: 237 total cpu time spent up to now is 127.4 secs Computing kpt #: 238 total cpu time spent up to now is 127.7 secs Computing kpt #: 239 total cpu time spent up to now is 128.0 secs Computing kpt #: 240 total cpu time spent up to now is 128.3 secs Computing kpt #: 241 total cpu time spent up to now is 128.7 secs Computing kpt #: 242 total cpu time spent up to now is 129.0 secs Computing kpt #: 243 total cpu time spent up to now is 129.4 secs Computing kpt #: 244 total cpu time spent up to now is 129.8 secs Computing kpt #: 245 total cpu time spent up to now is 130.2 secs Computing kpt #: 246 total cpu time spent up to now is 130.6 secs Computing kpt #: 247 total cpu time spent up to now is 131.0 secs Computing kpt #: 248 total cpu time spent up to now is 131.4 secs Computing kpt #: 249 total cpu time spent up to now is 131.8 secs Computing kpt #: 250 total cpu time spent up to now is 132.1 secs Computing kpt #: 251 total cpu time spent up to now is 132.5 secs Computing kpt #: 252 total cpu time spent up to now is 132.9 secs Computing kpt #: 253 total cpu time spent up to now is 133.2 secs Computing kpt #: 254 total cpu time spent up to now is 133.6 secs Computing kpt #: 255 total cpu time spent up to now is 134.0 secs Computing kpt #: 256 total cpu time spent up to now is 134.3 secs Computing kpt #: 257 total cpu time spent up to now is 134.7 secs Computing kpt #: 258 total cpu time spent up to now is 135.1 secs Computing kpt #: 259 total cpu time spent up to now is 135.5 secs Computing kpt #: 260 total cpu time spent up to now is 135.8 secs Computing kpt #: 261 total cpu time spent up to now is 136.2 secs Computing kpt #: 262 total cpu time spent up to now is 136.6 secs Computing kpt #: 263 total cpu time spent up to now is 137.0 secs Computing kpt #: 264 total cpu time spent up to now is 137.3 secs Computing kpt #: 265 total cpu time spent up to now is 137.7 secs Computing kpt #: 266 total cpu time spent up to now is 138.1 secs Computing kpt #: 267 total cpu time spent up to now is 138.6 secs Computing kpt #: 268 total cpu time spent up to now is 139.0 secs Computing kpt #: 269 total cpu time spent up to now is 139.5 secs Computing kpt #: 270 total cpu time spent up to now is 140.0 secs Computing kpt #: 271 total cpu time spent up to now is 140.4 secs Computing kpt #: 272 total cpu time spent up to now is 140.7 secs Computing kpt #: 273 total cpu time spent up to now is 141.1 secs Computing kpt #: 274 total cpu time spent up to now is 141.5 secs Computing kpt #: 275 total cpu time spent up to now is 141.8 secs Computing kpt #: 276 total cpu time spent up to now is 142.1 secs Computing kpt #: 277 total cpu time spent up to now is 142.5 secs Computing kpt #: 278 total cpu time spent up to now is 142.8 secs Computing kpt #: 279 total cpu time spent up to now is 143.1 secs Computing kpt #: 280 total cpu time spent up to now is 143.5 secs Computing kpt #: 281 total cpu time spent up to now is 143.8 secs Computing kpt #: 282 total cpu time spent up to now is 144.2 secs Computing kpt #: 283 total cpu time spent up to now is 144.6 secs Computing kpt #: 284 total cpu time spent up to now is 144.9 secs Computing kpt #: 285 total cpu time spent up to now is 145.3 secs Computing kpt #: 286 total cpu time spent up to now is 145.6 secs Computing kpt #: 287 total cpu time spent up to now is 145.9 secs Computing kpt #: 288 total cpu time spent up to now is 146.2 secs Computing kpt #: 289 total cpu time spent up to now is 146.6 secs Computing kpt #: 290 total cpu time spent up to now is 146.9 secs Computing kpt #: 291 total cpu time spent up to now is 147.1 secs Computing kpt #: 292 total cpu time spent up to now is 147.4 secs Computing kpt #: 293 total cpu time spent up to now is 147.7 secs Computing kpt #: 294 total cpu time spent up to now is 148.0 secs Computing kpt #: 295 total cpu time spent up to now is 148.3 secs Computing kpt #: 296 total cpu time spent up to now is 148.6 secs Computing kpt #: 297 total cpu time spent up to now is 148.9 secs Computing kpt #: 298 total cpu time spent up to now is 149.2 secs Computing kpt #: 299 total cpu time spent up to now is 149.5 secs Computing kpt #: 300 total cpu time spent up to now is 149.9 secs Computing kpt #: 301 total cpu time spent up to now is 150.2 secs Computing kpt #: 302 total cpu time spent up to now is 150.6 secs Computing kpt #: 303 total cpu time spent up to now is 151.0 secs Computing kpt #: 304 total cpu time spent up to now is 151.5 secs Computing kpt #: 305 total cpu time spent up to now is 152.0 secs Computing kpt #: 306 total cpu time spent up to now is 152.5 secs Computing kpt #: 307 total cpu time spent up to now is 152.9 secs Computing kpt #: 308 total cpu time spent up to now is 153.3 secs Computing kpt #: 309 total cpu time spent up to now is 153.8 secs Computing kpt #: 310 total cpu time spent up to now is 154.2 secs Computing kpt #: 311 total cpu time spent up to now is 154.6 secs Computing kpt #: 312 total cpu time spent up to now is 155.1 secs Computing kpt #: 313 total cpu time spent up to now is 155.5 secs Computing kpt #: 314 total cpu time spent up to now is 156.0 secs Computing kpt #: 315 total cpu time spent up to now is 156.3 secs Computing kpt #: 316 total cpu time spent up to now is 156.6 secs Computing kpt #: 317 total cpu time spent up to now is 156.9 secs Computing kpt #: 318 total cpu time spent up to now is 157.1 secs Computing kpt #: 319 total cpu time spent up to now is 157.4 secs Computing kpt #: 320 total cpu time spent up to now is 157.6 secs Computing kpt #: 321 total cpu time spent up to now is 157.9 secs Computing kpt #: 322 total cpu time spent up to now is 158.2 secs Computing kpt #: 323 total cpu time spent up to now is 158.4 secs Computing kpt #: 324 total cpu time spent up to now is 158.7 secs Computing kpt #: 325 total cpu time spent up to now is 159.0 secs Computing kpt #: 326 total cpu time spent up to now is 159.2 secs Computing kpt #: 327 total cpu time spent up to now is 159.5 secs Computing kpt #: 328 total cpu time spent up to now is 159.8 secs Computing kpt #: 329 total cpu time spent up to now is 160.1 secs Computing kpt #: 330 total cpu time spent up to now is 160.5 secs Computing kpt #: 331 total cpu time spent up to now is 160.9 secs Computing kpt #: 332 total cpu time spent up to now is 161.3 secs Computing kpt #: 333 total cpu time spent up to now is 161.6 secs Computing kpt #: 334 total cpu time spent up to now is 162.0 secs Computing kpt #: 335 total cpu time spent up to now is 162.4 secs Computing kpt #: 336 total cpu time spent up to now is 162.8 secs Computing kpt #: 337 total cpu time spent up to now is 163.1 secs Computing kpt #: 338 total cpu time spent up to now is 163.5 secs Computing kpt #: 339 total cpu time spent up to now is 163.8 secs Computing kpt #: 340 total cpu time spent up to now is 164.2 secs Computing kpt #: 341 total cpu time spent up to now is 164.6 secs Computing kpt #: 342 total cpu time spent up to now is 164.9 secs Computing kpt #: 343 total cpu time spent up to now is 165.6 secs Computing kpt #: 344 total cpu time spent up to now is 166.1 secs Computing kpt #: 345 total cpu time spent up to now is 166.6 secs Computing kpt #: 346 total cpu time spent up to now is 167.1 secs Computing kpt #: 347 total cpu time spent up to now is 167.7 secs Computing kpt #: 348 total cpu time spent up to now is 168.3 secs Computing kpt #: 349 total cpu time spent up to now is 168.9 secs Computing kpt #: 350 total cpu time spent up to now is 169.6 secs Computing kpt #: 351 total cpu time spent up to now is 170.1 secs Computing kpt #: 352 total cpu time spent up to now is 170.5 secs Computing kpt #: 353 total cpu time spent up to now is 171.1 secs Computing kpt #: 354 total cpu time spent up to now is 171.8 secs Computing kpt #: 355 total cpu time spent up to now is 172.2 secs Computing kpt #: 356 total cpu time spent up to now is 172.9 secs Computing kpt #: 357 total cpu time spent up to now is 173.6 secs Computing kpt #: 358 total cpu time spent up to now is 174.4 secs Computing kpt #: 359 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 175.3 secs Computing kpt #: 360 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 176.2 secs Computing kpt #: 361 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 177.1 secs Computing kpt #: 362 total cpu time spent up to now is 177.7 secs Computing kpt #: 363 total cpu time spent up to now is 178.2 secs Computing kpt #: 364 total cpu time spent up to now is 178.6 secs Computing kpt #: 365 total cpu time spent up to now is 179.0 secs Computing kpt #: 366 total cpu time spent up to now is 179.4 secs Computing kpt #: 367 total cpu time spent up to now is 179.8 secs Computing kpt #: 368 total cpu time spent up to now is 180.3 secs Computing kpt #: 369 total cpu time spent up to now is 180.7 secs Computing kpt #: 370 total cpu time spent up to now is 181.1 secs ethr = 6.25E-11, avg # of iterations = 29.9 total cpu time spent up to now is 181.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2057 PWs) bands (ev): -7.5748 -7.5748 -5.4131 -5.4131 -1.6642 -1.6642 3.9123 3.9123 3.9398 3.9398 5.2319 5.2319 5.4244 5.4244 5.4534 5.4534 7.1441 7.1441 8.0807 8.0807 8.1636 8.1636 8.1814 8.1814 k = 0.0098 0.0057-0.0000 ( 2055 PWs) bands (ev): -7.5737 -7.5737 -5.4121 -5.4121 -1.6635 -1.6633 3.9047 3.9059 3.9338 3.9339 5.2291 5.2309 5.4166 5.4187 5.4476 5.4477 7.1527 7.1537 8.0817 8.0828 8.1637 8.1674 8.1834 8.1837 k = 0.0196 0.0113-0.0000 ( 2055 PWs) bands (ev): -7.5702 -7.5702 -5.4090 -5.4090 -1.6612 -1.6609 3.8782 3.8808 3.9210 3.9215 5.2224 5.2264 5.3904 5.3949 5.4352 5.4358 7.1790 7.1809 8.0855 8.0879 8.1662 8.1743 8.1904 8.1916 k = 0.0294 0.0170-0.0000 ( 2063 PWs) bands (ev): -7.5644 -7.5644 -5.4038 -5.4037 -1.6574 -1.6568 3.8299 3.8335 3.9063 3.9067 5.2114 5.2182 5.3423 5.3496 5.4215 5.4221 7.2212 7.2239 8.0919 8.0955 8.1704 8.1823 8.2048 8.2067 k = 0.0392 0.0226-0.0000 ( 2067 PWs) bands (ev): -7.5563 -7.5563 -5.3965 -5.3965 -1.6519 -1.6512 3.7627 3.7670 3.8885 3.8889 5.1944 5.2066 5.2751 5.2873 5.4053 5.4057 7.2764 7.2798 8.1007 8.1054 8.1772 8.1918 8.2271 8.2290 k = 0.0490 0.0283-0.0000 ( 2067 PWs) bands (ev): -7.5458 -7.5458 -5.3872 -5.3871 -1.6450 -1.6441 3.6796 3.6846 3.8668 3.8671 5.1614 5.1899 5.1931 5.2213 5.3856 5.3859 7.3408 7.3447 8.1119 8.1173 8.1886 8.2048 8.2562 8.2579 k = 0.0588 0.0340-0.0000 ( 2067 PWs) bands (ev): -7.5331 -7.5331 -5.3759 -5.3757 -1.6366 -1.6355 3.5830 3.5887 3.8411 3.8414 5.0861 5.0939 5.1730 5.1802 5.3624 5.3625 7.4098 7.4140 8.1262 8.1316 8.2065 8.2234 8.2913 8.2928 k = 0.0686 0.0396-0.0000 ( 2061 PWs) bands (ev): -7.5180 -7.5180 -5.3624 -5.3623 -1.6267 -1.6254 3.4754 3.4816 3.8118 3.8120 4.9827 4.9847 5.1511 5.1521 5.3357 5.3358 7.4780 7.4820 8.1444 8.1490 8.2340 8.2502 8.3320 8.3334 k = 0.0784 0.0453-0.0000 ( 2061 PWs) bands (ev): -7.5007 -7.5007 -5.3470 -5.3469 -1.6154 -1.6139 3.3587 3.3654 3.7789 3.7791 4.8655 4.8659 5.1240 5.1258 5.3058 5.3059 7.5396 7.5430 8.1664 8.1693 8.2747 8.2889 8.3777 8.3790 k = 0.0882 0.0509-0.0000 ( 2064 PWs) bands (ev): -7.4811 -7.4810 -5.3296 -5.3294 -1.6027 -1.6011 3.2346 3.2418 3.7429 3.7431 4.7380 4.7398 5.0937 5.0973 5.2728 5.2730 7.5896 7.5921 8.1911 8.1918 8.3327 8.3441 8.4279 8.4291 k = 0.0980 0.0566-0.0000 ( 2064 PWs) bands (ev): -7.4591 -7.4591 -5.3102 -5.3100 -1.5888 -1.5869 3.1048 3.1124 3.7041 3.7043 4.6038 4.6065 5.0605 5.0654 5.2372 5.2375 7.6256 7.6267 8.2156 8.2171 8.4098 8.4183 8.4820 8.4834 k = 0.1078 0.0623-0.0000 ( 2072 PWs) bands (ev): -7.4350 -7.4350 -5.2889 -5.2887 -1.5737 -1.5716 2.9707 2.9785 3.6628 3.6629 4.4640 4.4673 5.0243 5.0303 5.1991 5.1995 7.6474 7.6475 8.2406 8.2436 8.5041 8.5108 8.5395 8.5416 k = 0.1176 0.0679-0.0000 ( 2074 PWs) bands (ev): -7.4085 -7.4085 -5.2657 -5.2654 -1.5575 -1.5551 2.8332 2.8414 3.6194 3.6195 4.3197 4.3235 4.9852 4.9920 5.1590 5.1595 7.6561 7.6574 8.2666 8.2708 8.5971 8.5999 8.6184 8.6185 k = 0.1275 0.0736-0.0000 ( 2076 PWs) bands (ev): -7.3799 -7.3799 -5.2406 -5.2403 -1.5404 -1.5377 2.6936 2.7021 3.5741 3.5742 4.1717 4.1760 4.9430 4.9506 5.1172 5.1176 7.6558 7.6581 8.2938 8.2987 8.6621 8.6625 8.7361 8.7370 k = 0.1373 0.0792-0.0000 ( 2076 PWs) bands (ev): -7.3490 -7.3490 -5.2136 -5.2134 -1.5223 -1.5194 2.5526 2.5614 3.5274 3.5275 4.0209 4.0255 4.8978 4.9061 5.0738 5.0743 7.6487 7.6519 8.3223 8.3276 8.7268 8.7269 8.8622 8.8626 k = 0.1471 0.0849-0.0000 ( 2076 PWs) bands (ev): -7.3159 -7.3159 -5.1849 -5.1846 -1.5036 -1.5004 2.4110 2.4202 3.4795 3.4795 3.8679 3.8727 4.8497 4.8586 5.0292 5.0297 7.6367 7.6407 8.3521 8.3578 8.7924 8.7924 8.9915 8.9915 k = 0.1569 0.0906-0.0000 ( 2076 PWs) bands (ev): -7.2806 -7.2806 -5.1545 -5.1542 -1.4844 -1.4809 2.2697 2.2792 3.4306 3.4307 3.7132 3.7182 4.7988 4.8082 4.9836 4.9841 7.6213 7.6258 8.3832 8.3891 8.8585 8.8585 9.1197 9.1197 k = 0.1667 0.0962-0.0000 ( 2074 PWs) bands (ev): -7.2432 -7.2432 -5.1224 -5.1221 -1.4649 -1.4610 2.1292 2.1390 3.3811 3.3811 3.5574 3.5625 4.7451 4.7550 4.9373 4.9378 7.6033 7.6083 8.4156 8.4217 8.9246 8.9247 9.2402 9.2410 k = 0.1765 0.1019-0.0000 ( 2080 PWs) bands (ev): -7.2037 -7.2036 -5.0886 -5.0884 -1.4454 -1.4411 1.9903 2.0005 3.3308 3.3311 3.4011 3.4061 4.6888 4.6991 4.8905 4.8911 7.5834 7.5888 8.4493 8.4555 8.9902 8.9903 9.3396 9.3414 k = 0.1863 0.1075-0.0000 ( 2080 PWs) bands (ev): -7.1620 -7.1620 -5.0534 -5.0531 -1.4260 -1.4213 1.8536 1.8641 3.2416 3.2477 3.2825 3.2830 4.6300 4.6406 4.8435 4.8440 7.5622 7.5679 8.4841 8.4905 9.0548 9.0549 9.3960 9.3978 k = 0.1961 0.1132-0.0000 ( 2084 PWs) bands (ev): -7.1182 -7.1182 -5.0168 -5.0165 -1.4072 -1.4020 1.7197 1.7306 3.0853 3.0911 3.2319 3.2321 4.5687 4.5797 4.7964 4.7969 7.5401 7.5460 8.5199 8.5264 9.1180 9.1180 9.4101 9.4105 k = 0.2059 0.1189-0.0000 ( 2084 PWs) bands (ev): -7.0725 -7.0725 -4.9788 -4.9785 -1.3893 -1.3837 1.5893 1.6006 2.9282 2.9341 3.1821 3.1823 4.5052 4.5164 4.7495 4.7500 7.5173 7.5234 8.5565 8.5630 9.1792 9.1793 9.4026 9.4033 k = 0.2157 0.1245-0.0000 ( 2074 PWs) bands (ev): -7.0247 -7.0247 -4.9396 -4.9393 -1.3727 -1.3666 1.4632 1.4749 2.7715 2.7774 3.1328 3.1330 4.4396 4.4510 4.7029 4.7034 7.4941 7.5003 8.5936 8.6002 9.2382 9.2382 9.3867 9.3880 k = 0.2255 0.1302-0.0000 ( 2078 PWs) bands (ev): -6.9750 -6.9750 -4.8994 -4.8991 -1.3579 -1.3513 1.3420 1.3542 2.6153 2.6214 3.0842 3.0843 4.3720 4.3835 4.6568 4.6572 7.4706 7.4768 8.6308 8.6374 9.2942 9.2944 9.3678 9.3695 k = 0.2353 0.1358-0.0000 ( 2080 PWs) bands (ev): -6.9233 -6.9233 -4.8581 -4.8579 -1.3454 -1.3382 1.2266 1.2392 2.4600 2.4661 3.0363 3.0364 4.3025 4.3142 4.6114 4.6117 7.4469 7.4531 8.6675 8.6742 9.3419 9.3436 9.3525 9.3558 k = 0.2451 0.1415-0.0000 ( 2080 PWs) bands (ev): -6.8698 -6.8698 -4.8162 -4.8159 -1.3357 -1.3281 1.1178 1.1308 2.3057 2.3119 2.9892 2.9894 4.2314 4.2431 4.5667 4.5670 7.4231 7.4293 8.7031 8.7098 9.3293 9.3304 9.3988 9.3994 k = 0.2549 0.1472-0.0000 ( 2088 PWs) bands (ev): -6.8145 -6.8145 -4.7736 -4.7733 -1.3296 -1.3214 1.0164 1.0297 2.1527 2.1590 2.9432 2.9433 4.1587 4.1705 4.5228 4.5232 7.3994 7.4054 8.7367 8.7432 9.3138 9.3150 9.4456 9.4460 k = 0.2647 0.1528-0.0000 ( 2092 PWs) bands (ev): -6.7574 -6.7574 -4.7306 -4.7304 -1.3274 -1.3187 0.9232 0.9369 2.0011 2.0075 2.8983 2.8984 4.0847 4.0965 4.4800 4.4803 7.3757 7.3817 8.7669 8.7733 9.3027 9.3038 9.4891 9.4894 k = 0.2745 0.1585-0.0000 ( 2092 PWs) bands (ev): -6.6987 -6.6987 -4.6875 -4.6873 -1.3298 -1.3206 0.8390 0.8531 1.8512 1.8576 2.8546 2.8548 4.0096 4.0214 4.4384 4.4386 7.3523 7.3581 8.7926 8.7986 9.2977 9.2986 9.5292 9.5295 k = 0.2843 0.1641-0.0000 ( 2088 PWs) bands (ev): -6.6384 -6.6384 -4.6446 -4.6444 -1.3372 -1.3276 0.7646 0.7789 1.7031 1.7097 2.8123 2.8124 3.9335 3.9453 4.3979 4.3981 7.3291 7.3348 8.8122 8.8177 9.3006 9.3009 9.5658 9.5661 k = 0.2941 0.1698-0.0000 ( 2090 PWs) bands (ev): -6.5767 -6.5766 -4.6020 -4.6018 -1.3499 -1.3399 0.7005 0.7148 1.5571 1.5638 2.7713 2.7714 3.8567 3.8684 4.3587 4.3589 7.3061 7.3116 8.8247 8.8296 9.3120 9.3122 9.5990 9.5993 k = 0.3039 0.1755-0.0000 ( 2090 PWs) bands (ev): -6.5135 -6.5135 -4.5602 -4.5601 -1.3678 -1.3576 0.6470 0.6612 1.4134 1.4203 2.7318 2.7320 3.7792 3.7909 4.3209 4.3211 7.2835 7.2888 8.8300 8.8343 9.3321 9.3330 9.6289 9.6292 k = 0.3137 0.1811-0.0000 ( 2094 PWs) bands (ev): -6.4491 -6.4490 -4.5196 -4.5195 -1.3908 -1.3804 0.6039 0.6179 1.2723 1.2795 2.6939 2.6940 3.7015 3.7130 4.2846 4.2848 7.2613 7.2664 8.8287 8.8322 9.3608 9.3623 9.6555 9.6558 k = 0.3235 0.1868-0.0000 ( 2090 PWs) bands (ev): -6.3835 -6.3834 -4.4805 -4.4804 -1.4184 -1.4079 0.5710 0.5845 1.1343 1.1418 2.6576 2.6577 3.6237 3.6351 4.2498 4.2499 7.2396 7.2445 8.8219 8.8248 9.3968 9.3988 9.6792 9.6794 k = 0.3333 0.1925-0.0000 ( 2090 PWs) bands (ev): -6.3169 -6.3169 -4.4434 -4.4434 -1.4496 -1.4393 0.5472 0.5598 1.0000 1.0082 2.6230 2.6231 3.5460 3.5573 4.2165 4.2167 7.2185 7.2232 8.8110 8.8134 9.4386 9.4410 9.7000 9.7003 k = 0.3431 0.1981-0.0000 ( 2086 PWs) bands (ev): -6.2496 -6.2495 -4.4088 -4.4088 -1.4836 -1.4734 0.5306 0.5417 0.8711 0.8804 2.5901 2.5902 3.4688 3.4798 4.1850 4.1851 7.1980 7.2024 8.7972 8.7992 9.4848 9.4875 9.7182 9.7185 k = 0.3529 0.2038-0.0000 ( 2082 PWs) bands (ev): -6.1816 -6.1816 -4.3772 -4.3772 -1.5189 -1.5090 0.5165 0.5249 0.7513 0.7629 2.5589 2.5591 3.3923 3.4031 4.1551 4.1552 7.1782 7.1824 8.7817 8.7833 9.5342 9.5371 9.7340 9.7343 k = 0.3627 0.2094-0.0000 ( 2090 PWs) bands (ev): -6.1133 -6.1133 -4.3491 -4.3491 -1.5544 -1.5449 0.4903 0.4939 0.6548 0.6705 2.5296 2.5298 3.3168 3.3274 4.1269 4.1270 7.1592 7.1631 8.7652 8.7665 9.5854 9.5883 9.7476 9.7479 k = 0.3725 0.2151-0.0000 ( 2090 PWs) bands (ev): -6.0450 -6.0449 -4.3250 -4.3249 -1.5888 -1.5796 0.4230 0.4240 0.6096 0.6272 2.5022 2.5023 3.2428 3.2531 4.1005 4.1006 7.1411 7.1447 8.7485 8.7495 9.6374 9.6402 9.7592 9.7596 k = 0.3824 0.2208-0.0000 ( 2082 PWs) bands (ev): -5.9768 -5.9768 -4.3052 -4.3052 -1.6207 -1.6120 0.3234 0.3250 0.6062 0.6224 2.4767 2.4768 3.1706 3.1805 4.0760 4.0761 7.1239 7.1272 8.7318 8.7327 9.6888 9.6913 9.7692 9.7697 k = 0.3922 0.2264-0.0000 ( 2086 PWs) bands (ev): -5.9094 -5.9093 -4.2902 -4.2901 -1.6492 -1.6409 0.2162 0.2185 0.6193 0.6340 2.4531 2.4532 3.1006 3.1101 4.0532 4.0533 7.1077 7.1108 8.7157 8.7164 9.7374 9.7396 9.7776 9.7785 k = 0.4020 0.2321-0.0000 ( 2090 PWs) bands (ev): -5.8430 -5.8430 -4.2802 -4.2800 -1.6733 -1.6655 0.1100 0.1127 0.6397 0.6531 2.4314 2.4316 3.0334 3.0424 4.0324 4.0325 7.0927 7.0955 8.7004 8.7009 9.7771 9.7802 9.7876 9.7902 k = 0.4118 0.2377-0.0000 ( 2082 PWs) bands (ev): -5.7784 -5.7783 -4.2750 -4.2749 -1.6925 -1.6852 0.0077 0.0107 0.6640 0.6762 2.4118 2.4119 2.9694 2.9780 4.0135 4.0135 7.0788 7.0813 8.6860 8.6865 9.7886 9.7893 9.8201 9.8214 k = 0.4216 0.2434-0.0000 ( 2084 PWs) bands (ev): -5.7161 -5.7160 -4.2746 -4.2745 -1.7064 -1.6997 -0.0891 -0.0861 0.6903 0.7014 2.3941 2.3943 2.9094 2.9174 3.9965 3.9965 7.0663 7.0685 8.6729 8.6732 9.7938 9.7941 9.8457 9.8474 k = 0.4314 0.2491-0.0000 ( 2080 PWs) bands (ev): -5.6569 -5.6568 -4.2784 -4.2783 -1.7151 -1.7090 -0.1793 -0.1763 0.7173 0.7272 2.3785 2.3787 2.8539 2.8612 3.9814 3.9815 7.0550 7.0570 8.6610 8.6613 9.7978 9.7979 9.8608 9.8628 k = 0.4412 0.2547-0.0000 ( 2080 PWs) bands (ev): -5.6018 -5.6017 -4.2857 -4.2856 -1.7191 -1.7136 -0.2617 -0.2588 0.7438 0.7524 2.3650 2.3651 2.8037 2.8102 3.9684 3.9684 7.0452 7.0468 8.6505 8.6508 9.8008 9.8009 9.8675 9.8695 k = 0.4510 0.2604-0.0000 ( 2072 PWs) bands (ev): -5.5518 -5.5518 -4.2954 -4.2953 -1.7191 -1.7143 -0.3349 -0.3323 0.7686 0.7759 2.3535 2.3536 2.7595 2.7652 3.9573 3.9573 7.0368 7.0382 8.6416 8.6418 9.8032 9.8032 9.8691 9.8708 k = 0.4608 0.2660-0.0000 ( 2080 PWs) bands (ev): -5.5083 -5.5082 -4.3063 -4.3062 -1.7162 -1.7122 -0.3977 -0.3954 0.7907 0.7966 2.3440 2.3441 2.7221 2.7268 3.9482 3.9482 7.0298 7.0309 8.6341 8.6343 9.8049 9.8049 9.8679 9.8693 k = 0.4706 0.2717-0.0000 ( 2080 PWs) bands (ev): -5.4724 -5.4724 -4.3169 -4.3169 -1.7117 -1.7087 -0.4485 -0.4467 0.8091 0.8137 2.3367 2.3368 2.6923 2.6959 3.9411 3.9411 7.0244 7.0253 8.6283 8.6284 9.8062 9.8062 9.8658 9.8669 k = 0.4804 0.2774-0.0000 ( 2078 PWs) bands (ev): -5.4456 -5.4456 -4.3258 -4.3258 -1.7070 -1.7049 -0.4861 -0.4848 0.8232 0.8263 2.3315 2.3315 2.6706 2.6730 3.9360 3.9360 7.0206 7.0211 8.6241 8.6242 9.8071 9.8071 9.8639 9.8645 k = 0.4902 0.2830-0.0000 ( 2074 PWs) bands (ev): -5.4290 -5.4290 -4.3318 -4.3318 -1.7034 -1.7023 -0.5090 -0.5083 0.8323 0.8338 2.3283 2.3284 2.6576 2.6589 3.9330 3.9330 7.0183 7.0186 8.6216 8.6216 9.8076 9.8076 9.8626 9.8629 k = 0.5000 0.2887-0.0000 ( 2068 PWs) bands (ev): -5.4234 -5.4234 -4.3339 -4.3339 -1.7017 -1.7017 -0.5165 -0.5165 0.8359 0.8359 2.3273 2.3273 2.6537 2.6537 3.9320 3.9320 7.0177 7.0177 8.6209 8.6209 9.8078 9.8078 9.8622 9.8622 k = 0.5000 0.2887-0.0000 ( 2068 PWs) bands (ev): -5.4234 -5.4234 -4.3339 -4.3339 -1.7017 -1.7017 -0.5165 -0.5165 0.8359 0.8359 2.3273 2.3273 2.6537 2.6537 3.9320 3.9320 7.0177 7.0177 8.6209 8.6209 9.8078 9.8078 9.8622 9.8622 k = 0.4944 0.2983-0.0000 ( 2078 PWs) bands (ev): -5.4224 -5.4224 -4.3337 -4.3337 -1.7008 -1.7007 -0.5164 -0.5163 0.8360 0.8367 2.3202 2.3217 2.6530 2.6534 3.9250 3.9254 7.0274 7.0281 8.6291 8.6292 9.7263 9.7327 9.9356 9.9390 k = 0.4889 0.3079-0.0000 ( 2078 PWs) bands (ev): -5.4193 -5.4193 -4.3331 -4.3331 -1.6981 -1.6978 -0.5159 -0.5158 0.8371 0.8384 2.3007 2.3036 2.6514 2.6521 3.9048 3.9054 7.0571 7.0586 8.6541 8.6542 9.6247 9.6319 10.0282 10.0286 k = 0.4833 0.3175-0.0000 ( 2085 PWs) bands (ev): -5.4143 -5.4142 -4.3322 -4.3322 -1.6934 -1.6930 -0.5152 -0.5149 0.8390 0.8411 2.2695 2.2738 2.6488 2.6499 3.8717 3.8726 7.1062 7.1085 8.6946 8.6948 9.5223 9.5300 10.1080 10.1117 k = 0.4778 0.3272-0.0000 ( 2085 PWs) bands (ev): -5.4072 -5.4071 -4.3310 -4.3310 -1.6869 -1.6864 -0.5141 -0.5138 0.8416 0.8445 2.2275 2.2332 2.6452 2.6466 3.8268 3.8280 7.1739 7.1768 8.7485 8.7489 9.4219 9.4298 10.1715 10.1793 k = 0.4722 0.3368-0.0000 ( 2089 PWs) bands (ev): -5.3981 -5.3980 -4.3295 -4.3295 -1.6785 -1.6779 -0.5128 -0.5124 0.8448 0.8484 2.1761 2.1832 2.6406 2.6423 3.7710 3.7725 7.2589 7.2625 8.8120 8.8126 9.3267 9.3346 10.2192 10.2292 k = 0.4667 0.3464-0.0000 ( 2085 PWs) bands (ev): -5.3869 -5.3869 -4.3278 -4.3277 -1.6682 -1.6675 -0.5114 -0.5109 0.8482 0.8527 2.1169 2.1255 2.6348 2.6369 3.7058 3.7074 7.3600 7.3642 8.8762 8.8767 9.2449 9.2523 10.2578 10.2682 k = 0.4611 0.3560-0.0000 ( 2095 PWs) bands (ev): -5.3738 -5.3738 -4.3259 -4.3259 -1.6562 -1.6553 -0.5100 -0.5094 0.8516 0.8570 2.0517 2.0617 2.6279 2.6303 3.6324 3.6342 7.4758 7.4805 8.9157 8.9166 9.2006 9.2061 10.2936 10.3040 k = 0.4556 0.3657-0.0000 ( 2097 PWs) bands (ev): -5.3588 -5.3587 -4.3241 -4.3240 -1.6422 -1.6412 -0.5087 -0.5080 0.8543 0.8607 1.9824 1.9938 2.6197 2.6225 3.5522 3.5542 7.6048 7.6100 8.8932 8.8968 9.2286 9.2307 10.3309 10.3412 k = 0.4500 0.3753-0.0000 ( 2101 PWs) bands (ev): -5.3418 -5.3417 -4.3223 -4.3222 -1.6265 -1.6253 -0.5076 -0.5068 0.8558 0.8633 1.9109 1.9239 2.6102 2.6134 3.4667 3.4688 7.7458 7.7515 8.8246 8.8296 9.3114 9.3118 10.3723 10.3828 k = 0.4444 0.3849-0.0000 ( 2095 PWs) bands (ev): -5.3228 -5.3228 -4.3207 -4.3206 -1.6089 -1.6076 -0.5069 -0.5059 0.8553 0.8639 1.8395 1.8540 2.5993 2.6028 3.3770 3.3793 7.8976 7.9036 8.7403 8.7458 9.4155 9.4175 10.4201 10.4310 k = 0.4389 0.3945-0.0000 ( 2087 PWs) bands (ev): -5.3019 -5.3019 -4.3194 -4.3193 -1.5896 -1.5882 -0.5068 -0.5057 0.8516 0.8615 1.7705 1.7865 2.5868 2.5907 3.2845 3.2868 8.0588 8.0652 8.6519 8.6575 9.5283 9.5316 10.4763 10.4879 k = 0.4333 0.4041-0.0000 ( 2091 PWs) bands (ev): -5.2792 -5.2792 -4.3186 -4.3186 -1.5686 -1.5670 -0.5074 -0.5062 0.8436 0.8546 1.7063 1.7237 2.5727 2.5770 3.1904 3.1927 8.2284 8.2352 8.5635 8.5689 9.6426 9.6474 10.5432 10.5555 k = 0.4278 0.4138-0.0000 ( 2083 PWs) bands (ev): -5.2546 -5.2546 -4.3185 -4.3184 -1.5458 -1.5440 -0.5091 -0.5077 0.8300 0.8419 1.6493 1.6680 2.5569 2.5616 3.0956 3.0979 8.4055 8.4125 8.4769 8.4821 9.7539 9.7601 10.6232 10.6364 k = 0.4222 0.4234-0.0000 ( 2079 PWs) bands (ev): -5.2283 -5.2282 -4.3192 -4.3191 -1.5214 -1.5194 -0.5120 -0.5105 0.8095 0.8221 1.6018 1.6214 2.5392 2.5443 3.0013 3.0036 8.3928 8.3978 8.5890 8.5963 9.8588 9.8662 10.7181 10.7320 k = 0.4167 0.4330-0.0000 ( 2077 PWs) bands (ev): -5.2002 -5.2001 -4.3209 -4.3209 -1.4953 -1.4931 -0.5165 -0.5148 0.7816 0.7944 1.5656 1.5857 2.5196 2.5250 2.9083 2.9106 8.3122 8.3170 8.7780 8.7856 9.9551 9.9634 10.8288 10.8430 k = 0.4111 0.4426-0.0000 ( 2081 PWs) bands (ev): -5.1703 -5.1703 -4.3239 -4.3238 -1.4675 -1.4652 -0.5228 -0.5210 0.7461 0.7587 1.5414 1.5615 2.4979 2.5037 2.8176 2.8198 8.2355 8.2399 8.9717 8.9796 10.0422 10.0511 10.9544 10.9686 k = 0.4056 0.4523-0.0000 ( 2077 PWs) bands (ev): -5.1389 -5.1388 -4.3284 -4.3283 -1.4382 -1.4357 -0.5313 -0.5292 0.7041 0.7159 1.5290 1.5486 2.4741 2.4802 2.7301 2.7321 8.1629 8.1670 9.1693 9.1774 10.1206 10.1299 11.0928 11.1061 k = 0.4000 0.4619-0.0000 ( 2073 PWs) bands (ev): -5.1058 -5.1057 -4.3345 -4.3345 -1.4074 -1.4047 -0.5421 -0.5399 0.6571 0.6679 1.5274 1.5462 2.4480 2.4545 2.6464 2.6483 8.0949 8.0986 9.3699 9.3783 10.1919 10.2013 11.2385 11.2492 k = 0.3944 0.4715-0.0000 ( 2073 PWs) bands (ev): -5.0712 -5.0711 -4.3426 -4.3426 -1.3750 -1.3721 -0.5557 -0.5533 0.6070 0.6166 1.5351 1.5531 2.4195 2.4264 2.5673 2.5691 8.0317 8.0351 9.5727 9.5814 10.2576 10.2670 11.3796 11.3811 k = 0.3889 0.4811-0.0000 ( 2075 PWs) bands (ev): -5.0351 -5.0351 -4.3529 -4.3529 -1.3412 -1.3381 -0.5723 -0.5697 0.5557 0.5641 1.5508 1.5678 2.3886 2.3958 2.4937 2.4952 7.9735 7.9766 9.7767 9.7857 10.3194 10.3287 11.3797 11.3894 k = 0.3833 0.4907-0.0000 ( 2075 PWs) bands (ev): -4.9977 -4.9976 -4.3656 -4.3656 -1.3059 -1.3026 -0.5922 -0.5893 0.5050 0.5123 1.5731 1.5891 2.3551 2.3625 2.4260 2.4273 7.9206 7.9233 9.9808 9.9902 10.3784 10.3876 11.3410 11.3506 k = 0.3778 0.5004-0.0000 ( 2079 PWs) bands (ev): -4.9590 -4.9589 -4.3809 -4.3809 -1.2693 -1.2657 -0.6155 -0.6124 0.4564 0.4626 1.6009 1.6160 2.3191 2.3264 2.3652 2.3659 7.8730 7.8753 10.1837 10.1934 10.4357 10.4447 11.2996 11.3095 k = 0.3722 0.5100-0.0000 ( 2085 PWs) bands (ev): -4.9192 -4.9191 -4.3991 -4.3991 -1.2312 -1.2274 -0.6424 -0.6390 0.4112 0.4163 1.6334 1.6477 2.2803 2.2872 2.3116 2.3118 7.8309 7.8329 10.3836 10.3939 10.4923 10.5009 11.2559 11.2662 k = 0.3667 0.5196-0.0000 ( 2081 PWs) bands (ev): -4.8783 -4.8782 -4.4204 -4.4204 -1.1918 -1.1877 -0.6729 -0.6693 0.3703 0.3745 1.6699 1.6835 2.2392 2.2457 2.2642 2.2655 7.7945 7.7962 10.5454 10.5565 10.5818 10.5895 11.2100 11.2210 k = 0.3611 0.5292-0.0000 ( 2081 PWs) bands (ev): -4.8365 -4.8364 -4.4449 -4.4449 -1.1510 -1.1467 -0.7071 -0.7032 0.3347 0.3380 1.7099 1.7230 2.1967 2.2038 2.2233 2.2245 7.7638 7.7651 10.6027 10.6122 10.7678 10.7767 11.1624 11.1745 k = 0.3556 0.5389-0.0000 ( 2085 PWs) bands (ev): -4.7939 -4.7938 -4.4728 -4.4728 -1.1088 -1.1042 -0.7447 -0.7406 0.3048 0.3074 1.7531 1.7656 2.1525 2.1608 2.1894 2.1898 7.7387 7.7398 10.6588 10.6681 10.9425 10.9488 11.1143 11.1300 k = 0.3500 0.5485-0.0000 ( 2083 PWs) bands (ev): -4.7507 -4.7506 -4.5041 -4.5041 -1.0652 -1.0604 -0.7856 -0.7813 0.2813 0.2831 1.7991 1.8111 2.1057 2.1150 2.1632 2.1633 7.7194 7.7201 10.7152 10.7244 11.0446 11.0462 11.1192 11.1438 k = 0.3444 0.5581-0.0000 ( 2083 PWs) bands (ev): -4.7071 -4.7070 -4.5390 -4.5390 -1.0202 -1.0150 -0.8295 -0.8250 0.2643 0.2655 1.8476 1.8592 2.0566 2.0664 2.1448 2.1449 7.7057 7.7062 10.7721 10.7812 11.0004 11.0064 11.2493 11.2673 k = 0.3389 0.5677-0.0000 ( 2079 PWs) bands (ev): -4.6632 -4.6632 -4.5774 -4.5774 -0.9738 -0.9682 -0.8757 -0.8712 0.2542 0.2548 1.8983 1.9097 2.0055 2.0156 2.1340 2.1341 7.6976 7.6978 10.8293 10.8385 10.9455 10.9530 11.3562 11.3741 k = 0.3333 0.5774-0.0000 ( 2079 PWs) bands (ev): -4.6198 -4.6197 -4.6190 -4.6190 -0.9324 -0.9219 -0.9173 -0.9173 0.2510 0.2510 1.9449 1.9588 1.9588 1.9664 2.1305 2.1305 7.6950 7.6950 10.8811 10.8944 10.8944 10.8982 11.4142 11.4446 k = 0.3333 0.5774-0.0000 ( 2079 PWs) bands (ev): -4.6198 -4.6197 -4.6190 -4.6190 -0.9324 -0.9219 -0.9173 -0.9173 0.2510 0.2510 1.9449 1.9588 1.9588 1.9664 2.1305 2.1305 7.6950 7.6950 10.8811 10.8944 10.8944 10.8982 11.4142 11.4446 k = 0.3277 0.5676-0.0000 ( 2079 PWs) bands (ev): -4.6657 -4.6656 -4.5751 -4.5751 -0.9764 -0.9703 -0.8733 -0.8683 0.2543 0.2548 1.8955 1.9069 2.0083 2.0184 2.1340 2.1342 7.6976 7.6979 10.8272 10.8365 10.9475 10.9553 11.3716 11.3897 k = 0.3220 0.5578-0.0000 ( 2083 PWs) bands (ev): -4.7154 -4.7153 -4.5314 -4.5314 -1.0280 -1.0220 -0.8206 -0.8152 0.2647 0.2657 1.8383 1.8499 2.0659 2.0759 2.1445 2.1447 7.7057 7.7061 10.7656 10.7750 11.0069 11.0141 11.3115 11.3293 k = 0.3164 0.5480-0.0000 ( 2081 PWs) bands (ev): -4.7685 -4.7684 -4.4886 -4.4885 -1.0802 -1.0740 -0.7655 -0.7599 0.2820 0.2833 1.7797 1.7915 2.1249 2.1342 2.1620 2.1627 7.7190 7.7196 10.7025 10.7121 11.0656 11.0706 11.2471 11.2667 k = 0.3107 0.5382-0.0000 ( 2081 PWs) bands (ev): -4.8247 -4.8246 -4.4470 -4.4469 -1.1320 -1.1256 -0.7081 -0.7023 0.3059 0.3075 1.7200 1.7320 2.1770 2.1798 2.1940 2.2013 7.7374 7.7382 10.6383 10.6479 11.1135 11.1152 11.1876 11.2141 k = 0.3051 0.5284-0.0000 ( 2085 PWs) bands (ev): -4.8839 -4.8838 -4.4070 -4.4070 -1.1827 -1.1761 -0.6481 -0.6422 0.3361 0.3380 1.6594 1.6718 2.2093 2.2101 2.2532 2.2624 7.7606 7.7615 10.5729 10.5826 11.0882 11.0910 11.2004 11.2238 k = 0.2994 0.5186-0.0000 ( 2085 PWs) bands (ev): -4.9458 -4.9457 -4.3691 -4.3691 -1.2316 -1.2248 -0.5855 -0.5795 0.3723 0.3744 1.5983 1.6110 2.2434 2.2440 2.3175 2.3267 7.7884 7.7894 10.5067 10.5164 11.0168 11.0242 11.1789 11.1901 k = 0.2938 0.5089-0.0000 ( 2081 PWs) bands (ev): -5.0102 -5.0100 -4.3336 -4.3336 -1.2780 -1.2710 -0.5200 -0.5140 0.4141 0.4164 1.5370 1.5499 2.2819 2.2826 2.3836 2.3927 7.8204 7.8216 10.4397 10.4494 10.9401 10.9492 11.0825 11.0916 k = 0.2881 0.4991-0.0000 ( 2081 PWs) bands (ev): -5.0767 -5.0766 -4.3011 -4.3011 -1.3213 -1.3140 -0.4516 -0.4456 0.4611 0.4635 1.4758 1.4889 2.3249 2.3256 2.4512 2.4602 7.8565 7.8578 10.3721 10.3817 10.8616 10.8715 10.9804 10.9886 k = 0.2825 0.4893-0.0000 ( 2081 PWs) bands (ev): -5.1452 -5.1451 -4.2720 -4.2719 -1.3607 -1.3531 -0.3802 -0.3742 0.5130 0.5155 1.4149 1.4282 2.3720 2.3728 2.5200 2.5289 7.8963 7.8976 10.3040 10.3135 10.7823 10.7927 10.8756 10.8830 k = 0.2768 0.4795-0.0000 ( 2081 PWs) bands (ev): -5.2153 -5.2152 -4.2467 -4.2466 -1.3957 -1.3879 -0.3057 -0.2997 0.5694 0.5720 1.3546 1.3683 2.4230 2.4238 2.5900 2.5988 7.9394 7.9407 10.2356 10.2450 10.7026 10.7139 10.7695 10.7761 k = 0.2712 0.4697-0.0000 ( 2089 PWs) bands (ev): -5.2869 -5.2868 -4.2256 -4.2255 -1.4257 -1.4177 -0.2279 -0.2219 0.6299 0.6327 1.2954 1.3093 2.4777 2.4785 2.6611 2.6698 7.9854 7.9867 10.1669 10.1762 10.6227 10.6354 10.6638 10.6688 k = 0.2655 0.4599-0.0000 ( 2085 PWs) bands (ev): -5.3596 -5.3594 -4.2091 -4.2090 -1.4505 -1.4422 -0.1470 -0.1410 0.6944 0.6972 1.2376 1.2517 2.5356 2.5365 2.7331 2.7418 8.0340 8.0353 10.0981 10.1072 10.5394 10.5580 10.5618 10.5627 k = 0.2599 0.4501-0.0000 ( 2089 PWs) bands (ev): -5.4332 -5.4330 -4.1976 -4.1974 -1.4696 -1.4610 -0.0628 -0.0569 0.7624 0.7653 1.1815 1.1959 2.5967 2.5975 2.8059 2.8146 8.0846 8.0860 10.0293 10.0382 10.4428 10.4554 10.4772 10.4823 k = 0.2542 0.4404-0.0000 ( 2089 PWs) bands (ev): -5.5074 -5.5073 -4.1912 -4.1910 -1.4829 -1.4740 0.0247 0.0305 0.8337 0.8366 1.1277 1.1423 2.6606 2.6615 2.8796 2.8881 8.1368 8.1381 9.9606 9.9693 10.3398 10.3503 10.4013 10.4086 k = 0.2486 0.4306-0.0000 ( 2089 PWs) bands (ev): -5.5821 -5.5820 -4.1901 -4.1899 -1.4903 -1.4813 0.1153 0.1212 0.9078 0.9110 1.0766 1.0912 2.7271 2.7280 2.9538 2.9623 8.1900 8.1912 9.8921 9.9006 10.2368 10.2467 10.3293 10.3375 k = 0.2429 0.4208-0.0000 ( 2093 PWs) bands (ev): -5.6570 -5.6569 -4.1942 -4.1941 -1.4922 -1.4828 0.2092 0.2150 0.9834 0.9880 1.0299 1.0434 2.7961 2.7970 3.0285 3.0370 8.2434 8.2445 9.8240 9.8321 10.1351 10.1447 10.2608 10.2696 k = 0.2373 0.4110-0.0000 ( 2093 PWs) bands (ev): -5.7319 -5.7318 -4.2036 -4.2034 -1.4887 -1.4791 0.3062 0.3119 0.9818 0.9986 1.0667 1.0682 2.8673 2.8682 3.1037 3.1122 8.2963 8.2973 9.7562 9.7639 10.0351 10.0447 10.1963 10.2055 k = 0.2316 0.4012-0.0000 ( 2093 PWs) bands (ev): -5.8067 -5.8066 -4.2179 -4.2178 -1.4805 -1.4706 0.4063 0.4119 0.9419 0.9584 1.1482 1.1502 2.9405 2.9414 3.1792 3.1876 8.3478 8.3487 9.6889 9.6962 9.9371 9.9469 10.1363 10.1458 k = 0.2260 0.3914-0.0000 ( 2099 PWs) bands (ev): -5.8811 -5.8811 -4.2370 -4.2369 -1.4680 -1.4580 0.5095 0.5150 0.9062 0.9227 1.2324 1.2345 3.0155 3.0164 3.2548 3.2632 8.3970 8.3977 9.6221 9.6289 9.8412 9.8512 10.0814 10.0912 k = 0.2203 0.3816-0.0000 ( 2095 PWs) bands (ev): -5.9551 -5.9550 -4.2604 -4.2603 -1.4522 -1.4419 0.6155 0.6210 0.8757 0.8924 1.3187 1.3208 3.0922 3.0931 3.3305 3.3389 8.4427 8.4433 9.5559 9.5621 9.7476 9.7581 10.0326 10.0427 k = 0.2147 0.3719-0.0000 ( 2087 PWs) bands (ev): -6.0284 -6.0283 -4.2878 -4.2877 -1.4339 -1.4234 0.7245 0.7298 0.8512 0.8681 1.4070 1.4090 3.1704 3.1713 3.4062 3.4146 8.4838 8.4842 9.4904 9.4959 9.6566 9.6676 9.9906 10.0010 k = 0.2090 0.3621-0.0000 ( 2079 PWs) bands (ev): -6.1009 -6.1008 -4.3187 -4.3187 -1.4140 -1.4033 0.8323 0.8359 0.8425 0.8507 1.4969 1.4988 3.2498 3.2507 3.4816 3.4900 8.5190 8.5193 9.4254 9.4301 9.5681 9.5798 9.9561 9.9668 k = 0.2034 0.3523-0.0000 ( 2081 PWs) bands (ev): -6.1724 -6.1724 -4.3527 -4.3527 -1.3935 -1.3828 0.8226 0.8398 0.9508 0.9560 1.5883 1.5902 3.3304 3.3313 3.5568 3.5652 8.5473 8.5474 9.3611 9.3648 9.4824 9.4950 9.9298 9.9407 k = 0.1977 0.3425-0.0000 ( 2081 PWs) bands (ev): -6.2430 -6.2430 -4.3893 -4.3893 -1.3734 -1.3626 0.8200 0.8372 1.0678 1.0729 1.6811 1.6829 3.4120 3.4129 3.6315 3.6399 8.5677 8.5677 9.2973 9.2999 9.3998 9.4134 9.9119 9.9231 k = 0.1921 0.3327-0.0000 ( 2079 PWs) bands (ev): -6.3124 -6.3124 -4.4281 -4.4281 -1.3546 -1.3438 0.8260 0.8432 1.1873 1.1923 1.7751 1.7768 3.4943 3.4952 3.7057 3.7141 8.5796 8.5796 9.2339 9.2351 9.3205 9.3354 9.9024 9.9137 k = 0.1864 0.3229-0.0000 ( 2083 PWs) bands (ev): -6.3806 -6.3805 -4.4687 -4.4686 -1.3379 -1.3272 0.8410 0.8582 1.3092 1.3140 1.8703 1.8717 3.5772 3.5781 3.7792 3.7876 8.5829 8.5830 9.1704 9.1706 9.2448 9.2610 9.9007 9.9121 k = 0.1808 0.3131-0.0000 ( 2083 PWs) bands (ev): -6.4474 -6.4474 -4.5107 -4.5105 -1.3239 -1.3135 0.8655 0.8825 1.4333 1.4379 1.9664 1.9676 3.6605 3.6614 3.8520 3.8604 8.5780 8.5781 9.1058 9.1071 9.1732 9.1905 9.9054 9.9169 k = 0.1751 0.3034-0.0000 ( 2083 PWs) bands (ev): -6.5128 -6.5128 -4.5536 -4.5535 -1.3133 -1.3032 0.8997 0.9164 1.5594 1.5639 2.0633 2.0644 3.7441 3.7450 3.9238 3.9322 8.5654 8.5656 9.0413 9.0434 9.1058 9.1238 9.9150 9.9264 k = 0.1695 0.2936-0.0000 ( 2089 PWs) bands (ev): -6.5767 -6.5767 -4.5973 -4.5971 -1.3063 -1.2965 0.9435 0.9600 1.6873 1.6916 2.1611 2.1619 3.8277 3.8287 3.9946 4.0030 8.5461 8.5465 8.9773 8.9797 9.0426 9.0608 9.9272 9.9385 k = 0.1638 0.2838-0.0000 ( 2093 PWs) bands (ev): -6.6391 -6.6390 -4.6413 -4.6411 -1.3030 -1.2936 0.9969 1.0130 1.8167 1.8208 2.2596 2.2601 3.9113 3.9122 4.0643 4.0727 8.5212 8.5218 8.9144 8.9166 8.9829 9.0009 9.9397 9.9509 k = 0.1582 0.2740-0.0000 ( 2093 PWs) bands (ev): -6.6998 -6.6997 -4.6855 -4.6852 -1.3035 -1.2945 1.0596 1.0753 1.9475 1.9513 2.3589 2.3591 3.9944 3.9954 4.1329 4.1412 8.4917 8.4926 8.8529 8.8547 8.9263 8.9438 9.9499 9.9610 k = 0.1525 0.2642-0.0000 ( 2089 PWs) bands (ev): -6.7587 -6.7587 -4.7295 -4.7292 -1.3075 -1.2990 1.1311 1.1463 2.0790 2.0824 2.4589 2.4591 4.0771 4.0781 4.2001 4.2084 8.4587 8.4597 8.7934 8.7948 8.8722 8.8893 9.9554 9.9663 k = 0.1469 0.2544-0.0000 ( 2085 PWs) bands (ev): -6.8160 -6.8160 -4.7731 -4.7728 -1.3147 -1.3068 1.2110 1.2257 2.2107 2.2137 2.5598 2.5604 4.1590 4.1601 4.2659 4.2741 8.4229 8.4241 8.7360 8.7370 8.8203 8.8370 9.9537 9.9643 k = 0.1412 0.2446-0.0000 ( 2087 PWs) bands (ev): -6.8714 -6.8714 -4.8162 -4.8159 -1.3249 -1.3175 1.2986 1.3128 2.3418 2.3443 2.6622 2.6635 4.2400 4.2412 4.3304 4.3384 8.3850 8.3864 8.6810 8.6816 8.7704 8.7867 9.9426 9.9528 k = 0.1356 0.2349-0.0000 ( 2089 PWs) bands (ev): -6.9249 -6.9249 -4.8585 -4.8583 -1.3377 -1.3307 1.3934 1.4070 2.4712 2.4730 2.7669 2.7689 4.3197 4.3211 4.3934 4.4013 8.3456 8.3472 8.6286 8.6289 8.7225 8.7385 9.9201 9.9300 k = 0.1299 0.2251-0.0000 ( 2089 PWs) bands (ev): -6.9766 -6.9766 -4.9000 -4.8997 -1.3525 -1.3460 1.4946 1.5078 2.5973 2.5984 2.8750 2.8778 4.3978 4.3995 4.4552 4.4626 8.3052 8.3070 8.5788 8.5790 8.6764 8.6922 9.8849 9.8943 k = 0.1243 0.2153-0.0000 ( 2081 PWs) bands (ev): -7.0263 -7.0263 -4.9404 -4.9401 -1.3690 -1.3631 1.6017 1.6144 2.7184 2.7187 2.9879 2.9915 4.4736 4.4761 4.5160 4.5225 8.2642 8.2661 8.5318 8.5319 8.6321 8.6478 9.8360 9.8449 k = 0.1186 0.2055-0.0000 ( 2085 PWs) bands (ev): -7.0740 -7.0740 -4.9797 -4.9794 -1.3869 -1.3814 1.7141 1.7263 2.8325 2.8329 3.1066 3.1110 4.5459 4.5500 4.5768 4.5817 8.2226 8.2247 8.4876 8.4877 8.5896 8.6053 9.7734 9.7818 k = 0.1130 0.1957-0.0000 ( 2081 PWs) bands (ev): -7.1197 -7.1197 -5.0177 -5.0175 -1.4057 -1.4007 1.8311 1.8429 2.9390 2.9399 3.2318 3.2367 4.6119 4.6189 4.6403 4.6422 8.1807 8.1830 8.4462 8.4464 8.5489 8.5646 9.6975 9.7053 k = 0.1073 0.1859-0.0000 ( 2077 PWs) bands (ev): -7.1633 -7.1633 -5.0544 -5.0541 -1.4252 -1.4205 1.9522 1.9635 3.0382 3.0393 3.3627 3.3680 4.6707 4.6794 4.7069 4.7070 8.1386 8.1410 8.4076 8.4079 8.5100 8.5259 9.6095 9.6168 k = 0.1017 0.1761-0.0000 ( 2081 PWs) bands (ev): -7.2049 -7.2049 -5.0896 -5.0893 -1.4450 -1.4407 2.0768 2.0876 3.1306 3.1319 3.4983 3.5038 4.7246 4.7336 4.7738 4.7743 8.0961 8.0987 8.3718 8.3724 8.4730 8.4890 9.5109 9.5177 k = 0.0960 0.1664-0.0000 ( 2073 PWs) bands (ev): -7.2444 -7.2443 -5.1232 -5.1230 -1.4649 -1.4610 2.2042 2.2147 3.2170 3.2182 3.6374 3.6428 4.7754 4.7842 4.8397 4.8402 8.0531 8.0559 8.3387 8.3397 8.4378 8.4542 9.4037 9.4099 k = 0.0904 0.1566-0.0000 ( 2063 PWs) bands (ev): -7.2817 -7.2817 -5.1553 -5.1550 -1.4846 -1.4810 2.3340 2.3441 3.2978 3.2990 3.7787 3.7840 4.8238 4.8322 4.9035 4.9039 8.0094 8.0124 8.3084 8.3099 8.4045 8.4212 9.2899 9.2956 k = 0.0847 0.1468-0.0000 ( 2067 PWs) bands (ev): -7.3168 -7.3168 -5.1857 -5.1854 -1.5039 -1.5007 2.4654 2.4751 3.3736 3.3746 3.9212 3.9263 4.8697 4.8778 4.9646 4.9649 7.9645 7.9677 8.2807 8.2827 8.3730 8.3902 9.1718 9.1770 k = 0.0791 0.1370-0.0000 ( 2067 PWs) bands (ev): -7.3498 -7.3498 -5.2143 -5.2141 -1.5226 -1.5197 2.5979 2.6072 3.4444 3.4453 4.0638 4.0687 4.9134 4.9210 5.0227 5.0230 7.9178 7.9212 8.2554 8.2582 8.3434 8.3612 9.0519 9.0565 k = 0.0734 0.1272-0.0000 ( 2067 PWs) bands (ev): -7.3806 -7.3806 -5.2412 -5.2409 -1.5407 -1.5380 2.7307 2.7396 3.5105 3.5112 4.2059 4.2104 4.9548 4.9619 5.0777 5.0780 7.8687 7.8724 8.2325 8.2362 8.3158 8.3343 8.9326 8.9366 k = 0.0678 0.1174-0.0000 ( 2067 PWs) bands (ev): -7.4091 -7.4091 -5.2662 -5.2660 -1.5578 -1.5555 2.8630 2.8716 3.5718 3.5723 4.3464 4.3505 4.9938 5.0002 5.1294 5.1296 7.8164 7.8203 8.2118 8.2165 8.2902 8.3094 8.8166 8.8199 k = 0.0621 0.1076-0.0000 ( 2067 PWs) bands (ev): -7.4355 -7.4355 -5.2893 -5.2891 -1.5740 -1.5719 2.9940 3.0022 3.6283 3.6287 4.4845 4.4880 5.0305 5.0361 5.1775 5.1777 7.7599 7.7641 8.1931 8.1987 8.2667 8.2866 8.7063 8.7089 k = 0.0565 0.0979-0.0000 ( 2067 PWs) bands (ev): -7.4596 -7.4596 -5.3106 -5.3104 -1.5891 -1.5872 3.1227 3.1304 3.6799 3.6802 4.6192 4.6220 5.0647 5.0693 5.2219 5.2221 7.6986 7.7031 8.1761 8.1827 8.2456 8.2661 8.6044 8.6063 k = 0.0508 0.0881-0.0000 ( 2065 PWs) bands (ev): -7.4814 -7.4814 -5.3299 -5.3297 -1.6029 -1.6013 3.2478 3.2551 3.7268 3.7269 4.7492 4.7511 5.0964 5.0998 5.2625 5.2626 7.6322 7.6369 8.1606 8.1680 8.2269 8.2478 8.5129 8.5141 k = 0.0452 0.0783-0.0000 ( 2057 PWs) bands (ev): -7.5010 -7.5010 -5.3473 -5.3471 -1.6155 -1.6141 3.3680 3.3748 3.7688 3.7688 4.8733 4.8738 5.1257 5.1274 5.2992 5.2993 7.5614 7.5661 8.1463 8.1543 8.2109 8.2318 8.4331 8.4338 k = 0.0395 0.0685-0.0000 ( 2061 PWs) bands (ev): -7.5183 -7.5182 -5.3626 -5.3625 -1.6268 -1.6255 3.4816 3.4880 3.8058 3.8059 4.9879 4.9899 5.1520 5.1531 5.3318 5.3319 7.4875 7.4921 8.1332 8.1411 8.1977 8.2180 8.3657 8.3657 k = 0.0339 0.0587-0.0000 ( 2065 PWs) bands (ev): -7.5332 -7.5332 -5.3760 -5.3759 -1.6367 -1.6356 3.5870 3.5927 3.8379 3.8381 5.0893 5.0972 5.1735 5.1809 5.3603 5.3605 7.4131 7.4176 8.1210 8.1283 8.1873 8.2063 8.3097 8.3102 k = 0.0282 0.0489-0.0000 ( 2061 PWs) bands (ev): -7.5459 -7.5459 -5.3873 -5.3872 -1.6451 -1.6442 3.6819 3.6869 3.8653 3.8656 5.1626 5.1907 5.1945 5.2224 5.3846 5.3849 7.3415 7.3455 8.1099 8.1162 8.1794 8.1966 8.2650 8.2661 k = 0.0226 0.0391-0.0000 ( 2061 PWs) bands (ev): -7.5563 -7.5563 -5.3966 -5.3965 -1.6520 -1.6513 3.7639 3.7683 3.8879 3.8883 5.1947 5.2067 5.2761 5.2882 5.4049 5.4053 7.2762 7.2797 8.1001 8.1051 8.1736 8.1884 8.2306 8.2321 k = 0.0169 0.0294-0.0000 ( 2061 PWs) bands (ev): -7.5644 -7.5644 -5.4038 -5.4038 -1.6574 -1.6569 3.8305 3.8340 3.9062 3.9066 5.2115 5.2183 5.3428 5.3500 5.4214 5.4220 7.2209 7.2237 8.0917 8.0955 8.1694 8.1813 8.2057 8.2076 k = 0.0113 0.0196-0.0000 ( 2057 PWs) bands (ev): -7.5702 -7.5702 -5.4090 -5.4090 -1.6612 -1.6609 3.8784 3.8809 3.9210 3.9215 5.2224 5.2264 5.3905 5.3951 5.4352 5.4358 7.1789 7.1808 8.0855 8.0879 8.1661 8.1742 8.1905 8.1917 k = 0.0056 0.0098-0.0000 ( 2055 PWs) bands (ev): -7.5737 -7.5737 -5.4121 -5.4121 -1.6635 -1.6633 3.9047 3.9059 3.9338 3.9339 5.2291 5.2309 5.4167 5.4187 5.4476 5.4478 7.1527 7.1537 8.0817 8.0828 8.1637 8.1674 8.1834 8.1837 k = 0.0000 0.0000 0.0000 ( 2057 PWs) bands (ev): -7.5748 -7.5748 -5.4131 -5.4131 -1.6642 -1.6642 3.9123 3.9123 3.9398 3.9398 5.2319 5.2319 5.4244 5.4244 5.4534 5.4534 7.1441 7.1441 8.0807 8.0807 8.1636 8.1636 8.1814 8.1814 k = 0.0000 0.0000 0.0000 ( 2057 PWs) bands (ev): -7.5748 -7.5748 -5.4131 -5.4131 -1.6642 -1.6642 3.9123 3.9123 3.9398 3.9398 5.2319 5.2319 5.4244 5.4244 5.4534 5.4534 7.1441 7.1441 8.0807 8.0807 8.1636 8.1636 8.1814 8.1814 k = 0.0000 0.0000 0.0112 ( 2063 PWs) bands (ev): -7.5737 -7.5737 -5.4169 -5.4169 -1.6583 -1.6583 3.9132 3.9132 3.9407 3.9407 5.2179 5.2179 5.4222 5.4222 5.4513 5.4513 7.1450 7.1450 8.0936 8.0936 8.1660 8.1660 8.1836 8.1836 k = 0.0000 0.0000 0.0224 ( 2063 PWs) bands (ev): -7.5703 -7.5703 -5.4279 -5.4279 -1.6407 -1.6407 3.9159 3.9159 3.9434 3.9434 5.1770 5.1770 5.4156 5.4156 5.4451 5.4451 7.1479 7.1479 8.1308 8.1308 8.1737 8.1737 8.1904 8.1904 k = 0.0000 0.0000 0.0335 ( 2057 PWs) bands (ev): -7.5646 -7.5646 -5.4460 -5.4460 -1.6115 -1.6115 3.9204 3.9204 3.9479 3.9479 5.1110 5.1110 5.4050 5.4050 5.4349 5.4349 7.1528 7.1528 8.1770 8.1770 8.1991 8.1991 8.2015 8.2015 k = 0.0000 0.0000 0.0447 ( 2057 PWs) bands (ev): -7.5567 -7.5567 -5.4709 -5.4709 -1.5712 -1.5712 3.9267 3.9267 3.9542 3.9542 5.0230 5.0230 5.3905 5.3905 5.4207 5.4207 7.1595 7.1595 8.1967 8.1967 8.2170 8.2170 8.2735 8.2735 k = 0.0000 0.0000 0.0559 ( 2063 PWs) bands (ev): -7.5465 -7.5465 -5.5021 -5.5021 -1.5202 -1.5202 3.9348 3.9348 3.9623 3.9623 4.9162 4.9162 5.3724 5.3724 5.4028 5.4028 7.1683 7.1683 8.2168 8.2168 8.2365 8.2365 8.3636 8.3636 k = 0.0000 0.0000 0.0671 ( 2063 PWs) bands (ev): -7.5341 -7.5341 -5.5391 -5.5391 -1.4591 -1.4591 3.9447 3.9447 3.9722 3.9722 4.7940 4.7940 5.3508 5.3508 5.3813 5.3813 7.1789 7.1789 8.2405 8.2405 8.2601 8.2601 8.4564 8.4564 k = 0.0000 0.0000 0.0783 ( 2045 PWs) bands (ev): -7.5194 -7.5194 -5.5813 -5.5813 -1.3884 -1.3884 3.9563 3.9563 3.9839 3.9839 4.6594 4.6594 5.3260 5.3260 5.3565 5.3565 7.1914 7.1914 8.2678 8.2678 8.2874 8.2874 8.5346 8.5346 k = 0.0000 0.0000 0.0894 ( 2045 PWs) bands (ev): -7.5024 -7.5024 -5.6281 -5.6281 -1.3087 -1.3087 3.9697 3.9697 3.9973 3.9973 4.5147 4.5147 5.2982 5.2982 5.3287 5.3287 7.2059 7.2059 8.2986 8.2986 8.3182 8.3182 8.5771 8.5771 k = 0.0000 0.0000 0.1006 ( 2039 PWs) bands (ev): -7.4833 -7.4833 -5.6788 -5.6788 -1.2207 -1.2207 3.9849 3.9849 4.0125 4.0125 4.3621 4.3621 5.2676 5.2676 5.2980 5.2980 7.2223 7.2223 8.3326 8.3326 8.3523 8.3523 8.5832 8.5832 k = 0.0000 0.0000 0.1118 ( 2039 PWs) bands (ev): -7.4619 -7.4619 -5.7330 -5.7330 -1.1250 -1.1250 4.0017 4.0017 4.0294 4.0294 4.2032 4.2032 5.2346 5.2346 5.2649 5.2649 7.2405 7.2405 8.3696 8.3696 8.3895 8.3895 8.5673 8.5673 k = 0.0000 0.0000 0.1230 ( 2039 PWs) bands (ev): -7.4383 -7.4383 -5.7900 -5.7900 -1.0221 -1.0221 4.0203 4.0203 4.0393 4.0393 4.0480 4.0480 5.1993 5.1993 5.2296 5.2296 7.2606 7.2606 8.4093 8.4093 8.4295 8.4295 8.5400 8.5400 k = 0.0000 0.0000 0.1342 ( 2027 PWs) bands (ev): -7.4125 -7.4125 -5.8493 -5.8493 -0.9126 -0.9126 3.8716 3.8716 4.0406 4.0406 4.0683 4.0683 5.1621 5.1621 5.1923 5.1923 7.2826 7.2826 8.4510 8.4510 8.4722 8.4722 8.5068 8.5068 k = 0.0000 0.0000 0.1453 ( 2033 PWs) bands (ev): -7.3846 -7.3846 -5.9105 -5.9105 -0.7970 -0.7970 3.7008 3.7008 4.0625 4.0625 4.0902 4.0902 5.1232 5.1232 5.1533 5.1533 7.3063 7.3063 8.4639 8.4639 8.5001 8.5001 8.5172 8.5172 k = 0.0000 0.0000 0.1565 ( 2045 PWs) bands (ev): -7.3545 -7.3545 -5.9730 -5.9730 -0.6758 -0.6758 3.5278 3.5278 4.0860 4.0860 4.1138 4.1138 5.0829 5.0829 5.1129 5.1129 7.3317 7.3317 8.4241 8.4241 8.5453 8.5453 8.5643 8.5643 k = 0.0000 0.0000 0.1677 ( 2045 PWs) bands (ev): -7.3223 -7.3223 -6.0366 -6.0366 -0.5493 -0.5493 3.3532 3.3532 4.1111 4.1111 4.1390 4.1390 5.0414 5.0414 5.0713 5.0713 7.3590 7.3590 8.3805 8.3805 8.5941 8.5941 8.6134 8.6134 k = 0.0000 0.0000 0.1789 ( 2045 PWs) bands (ev): -7.2880 -7.2880 -6.1009 -6.1009 -0.4181 -0.4181 3.1774 3.1774 4.1378 4.1378 4.1657 4.1657 4.9990 4.9990 5.0287 5.0287 7.3880 7.3880 8.3349 8.3349 8.6448 8.6448 8.6644 8.6644 k = 0.0000 0.0000 0.1901 ( 2057 PWs) bands (ev): -7.2515 -7.2515 -6.1655 -6.1655 -0.2823 -0.2823 3.0009 3.0009 4.1660 4.1660 4.1940 4.1940 4.9558 4.9558 4.9854 4.9854 7.4187 7.4187 8.2881 8.2881 8.6972 8.6972 8.7169 8.7169 k = 0.0000 0.0000 0.2012 ( 2057 PWs) bands (ev): -7.2131 -7.2131 -6.2302 -6.2302 -0.1424 -0.1424 2.8241 2.8241 4.1958 4.1958 4.2237 4.2237 4.9121 4.9121 4.9415 4.9415 7.4511 7.4511 8.2402 8.2402 8.7512 8.7512 8.7709 8.7709 k = 0.0000 0.0000 0.2124 ( 2069 PWs) bands (ev): -7.1726 -7.1726 -6.2946 -6.2946 0.0014 0.0014 2.6472 2.6472 4.2269 4.2269 4.2549 4.2549 4.8680 4.8680 4.8973 4.8973 7.4851 7.4851 8.1918 8.1918 8.8064 8.8064 8.8263 8.8263 k = 0.0000 0.0000 0.2236 ( 2070 PWs) bands (ev): -7.1301 -7.1301 -6.3587 -6.3587 0.1488 0.1488 2.4707 2.4707 4.2595 4.2595 4.2875 4.2875 4.8237 4.8237 4.8530 4.8530 7.5206 7.5206 8.1430 8.1430 8.8629 8.8629 8.8828 8.8828 k = 0.0000 0.0000 0.2348 ( 2064 PWs) bands (ev): -7.0856 -7.0856 -6.4221 -6.4221 0.2995 0.2995 2.2947 2.2947 4.2934 4.2934 4.3215 4.3215 4.7795 4.7795 4.8086 4.8086 7.5578 7.5578 8.0941 8.0941 8.9205 8.9205 8.9405 8.9405 k = 0.0000 0.0000 0.2460 ( 2064 PWs) bands (ev): -7.0393 -7.0393 -6.4847 -6.4847 0.4534 0.4534 2.1195 2.1195 4.3285 4.3285 4.3567 4.3567 4.7354 4.7354 4.7644 4.7644 7.5963 7.5963 8.0453 8.0453 8.9789 8.9789 8.9990 8.9990 k = 0.0000 0.0000 0.2571 ( 2064 PWs) bands (ev): -6.9911 -6.9911 -6.5464 -6.5464 0.6101 0.6101 1.9452 1.9452 4.3650 4.3650 4.3932 4.3932 4.6915 4.6915 4.7205 4.7205 7.6363 7.6363 7.9968 7.9968 9.0382 9.0382 9.0583 9.0583 k = 0.0000 0.0000 0.2683 ( 2070 PWs) bands (ev): -6.9411 -6.9411 -6.6069 -6.6069 0.7696 0.7696 1.7721 1.7721 4.4025 4.4025 4.4309 4.4309 4.6481 4.6481 4.6770 4.6770 7.6776 7.6776 7.9487 7.9487 9.0981 9.0981 9.1183 9.1183 k = 0.0000 0.0000 0.2795 ( 2070 PWs) bands (ev): -6.8893 -6.8893 -6.6663 -6.6663 0.9315 0.9315 1.6005 1.6005 4.4412 4.4412 4.4696 4.4696 4.6053 4.6053 4.6340 4.6340 7.7202 7.7202 7.9013 7.9013 9.1586 9.1586 9.1788 9.1788 k = 0.0000 0.0000 0.2907 ( 2052 PWs) bands (ev): -6.8359 -6.8359 -6.7243 -6.7243 1.0958 1.0958 1.4304 1.4304 4.4809 4.4809 4.5094 4.5094 4.5630 4.5630 4.5917 4.5917 7.7641 7.7641 7.8547 7.8547 9.2195 9.2195 9.2398 9.2398 k = 0.0000 0.0000 0.3019 ( 2052 PWs) bands (ev): -6.7809 -6.7809 -6.7809 -6.7809 1.2621 1.2621 1.2621 1.2621 4.5216 4.5216 4.5216 4.5216 4.5501 4.5501 4.5501 4.5501 7.8089 7.8089 7.8089 7.8089 9.2808 9.2808 9.2808 9.2808 k = 0.0000 0.0000 0.3019 ( 2052 PWs) bands (ev): -6.7809 -6.7809 -6.7809 -6.7809 1.2621 1.2621 1.2621 1.2621 4.5216 4.5216 4.5216 4.5216 4.5501 4.5501 4.5501 4.5501 7.8089 7.8089 7.8089 7.8089 9.2808 9.2808 9.2808 9.2808 k = 0.0098 0.0057 0.3019 ( 2060 PWs) bands (ev): -6.7797 -6.7797 -6.7797 -6.7797 1.2620 1.2620 1.2624 1.2624 4.5146 4.5146 4.5161 4.5161 4.5447 4.5447 4.5448 4.5448 7.8165 7.8165 7.8174 7.8174 9.2815 9.2815 9.2823 9.2823 k = 0.0196 0.0113 0.3019 ( 2060 PWs) bands (ev): -6.7764 -6.7764 -6.7763 -6.7763 1.2621 1.2621 1.2629 1.2629 4.4915 4.4915 4.4948 4.4948 4.5323 4.5323 4.5329 4.5329 7.8399 7.8399 7.8417 7.8417 9.2819 9.2819 9.2836 9.2836 k = 0.0294 0.0170 0.3019 ( 2064 PWs) bands (ev): -6.7707 -6.7707 -6.7707 -6.7707 1.2623 1.2623 1.2635 1.2635 4.4492 4.4492 4.4540 4.4540 4.5179 4.5179 4.5186 4.5186 7.8776 7.8776 7.8801 7.8801 9.2794 9.2794 9.2819 9.2819 k = 0.0392 0.0226 0.3019 ( 2066 PWs) bands (ev): -6.7629 -6.7629 -6.7628 -6.7628 1.2625 1.2625 1.2641 1.2641 4.3899 4.3899 4.3958 4.3958 4.5008 4.5008 4.5014 4.5014 7.9275 7.9275 7.9307 7.9307 9.2752 9.2752 9.2785 9.2785 k = 0.0490 0.0283 0.3019 ( 2060 PWs) bands (ev): -6.7528 -6.7528 -6.7527 -6.7527 1.2627 1.2627 1.2647 1.2647 4.3163 4.3163 4.3233 4.3233 4.4802 4.4802 4.4807 4.4807 7.9868 7.9868 7.9904 7.9904 9.2712 9.2712 9.2753 9.2753 k = 0.0588 0.0340 0.3019 ( 2066 PWs) bands (ev): -6.7404 -6.7404 -6.7404 -6.7404 1.2626 1.2626 1.2651 1.2651 4.2309 4.2309 4.2388 4.2388 4.4559 4.4559 4.4563 4.4563 8.0521 8.0521 8.0560 8.0560 9.2691 9.2691 9.2742 9.2742 k = 0.0686 0.0396 0.3019 ( 2062 PWs) bands (ev): -6.7258 -6.7258 -6.7258 -6.7258 1.2621 1.2621 1.2650 1.2650 4.1359 4.1359 4.1447 4.1447 4.4280 4.4280 4.4284 4.4284 8.1194 8.1194 8.1233 8.1233 9.2715 9.2715 9.2776 9.2776 k = 0.0784 0.0453 0.3019 ( 2054 PWs) bands (ev): -6.7090 -6.7090 -6.7090 -6.7090 1.2608 1.2608 1.2643 1.2643 4.0334 4.0334 4.0431 4.0431 4.3968 4.3968 4.3972 4.3972 8.1845 8.1845 8.1883 8.1883 9.2811 9.2811 9.2882 9.2882 k = 0.0882 0.0509 0.3019 ( 2054 PWs) bands (ev): -6.6901 -6.6901 -6.6900 -6.6900 1.2586 1.2586 1.2625 1.2625 3.9253 3.9253 3.9357 3.9357 4.3626 4.3626 4.3629 4.3629 8.2429 8.2429 8.2464 8.2464 9.3006 9.3006 9.3089 9.3089 k = 0.0980 0.0566 0.3019 ( 2050 PWs) bands (ev): -6.6689 -6.6689 -6.6688 -6.6688 1.2549 1.2549 1.2593 1.2593 3.8132 3.8132 3.8244 3.8244 4.3256 4.3256 4.3259 4.3259 8.2906 8.2906 8.2937 8.2937 9.3328 9.3328 9.3423 9.3423 k = 0.1078 0.0623 0.3019 ( 2046 PWs) bands (ev): -6.6455 -6.6455 -6.6454 -6.6454 1.2494 1.2494 1.2543 1.2543 3.6990 3.6990 3.7108 3.7108 4.2862 4.2862 4.2865 4.2865 8.3246 8.3246 8.3272 8.3272 9.3793 9.3793 9.3900 9.3900 k = 0.1176 0.0679 0.3019 ( 2042 PWs) bands (ev): -6.6200 -6.6200 -6.6199 -6.6199 1.2414 1.2414 1.2469 1.2469 3.5840 3.5840 3.5965 3.5965 4.2447 4.2447 4.2449 4.2449 8.3436 8.3436 8.3458 8.3458 9.4400 9.4400 9.4518 9.4518 k = 0.1275 0.0736 0.3019 ( 2046 PWs) bands (ev): -6.5923 -6.5923 -6.5922 -6.5922 1.2303 1.2303 1.2364 1.2364 3.4700 3.4700 3.4831 3.4831 4.2013 4.2013 4.2016 4.2016 8.3480 8.3480 8.3499 8.3499 9.5130 9.5130 9.5256 9.5256 k = 0.1373 0.0792 0.3019 ( 2050 PWs) bands (ev): -6.5626 -6.5626 -6.5625 -6.5625 1.2154 1.2154 1.2220 1.2220 3.3583 3.3583 3.3720 3.3720 4.1565 4.1565 4.1567 4.1567 8.3397 8.3397 8.3415 8.3415 9.5947 9.5947 9.6080 9.6080 k = 0.1471 0.0849 0.3019 ( 2050 PWs) bands (ev): -6.5307 -6.5307 -6.5306 -6.5306 1.1957 1.1957 1.2029 1.2029 3.2504 3.2504 3.2647 3.2647 4.1105 4.1105 4.1107 4.1107 8.3211 8.3211 8.3228 8.3228 9.6809 9.6809 9.6948 9.6948 k = 0.1569 0.0906 0.3019 ( 2052 PWs) bands (ev): -6.4968 -6.4968 -6.4967 -6.4967 1.1705 1.1705 1.1781 1.1781 3.1478 3.1478 3.1626 3.1626 4.0635 4.0635 4.0637 4.0637 8.2942 8.2942 8.2959 8.2959 9.7670 9.7670 9.7811 9.7811 k = 0.1667 0.0962 0.3019 ( 2052 PWs) bands (ev): -6.4608 -6.4608 -6.4607 -6.4607 1.1386 1.1386 1.1467 1.1467 3.0519 3.0519 3.0671 3.0671 4.0158 4.0158 4.0160 4.0160 8.2610 8.2610 8.2628 8.2628 9.8482 9.8482 9.8624 9.8624 k = 0.1765 0.1019 0.3019 ( 2068 PWs) bands (ev): -6.4229 -6.4229 -6.4228 -6.4228 1.0993 1.0993 1.1077 1.1077 2.9640 2.9640 2.9795 2.9795 3.9677 3.9677 3.9679 3.9679 8.2232 8.2232 8.2250 8.2250 9.9196 9.9196 9.9337 9.9337 k = 0.1863 0.1075 0.3019 ( 2068 PWs) bands (ev): -6.3830 -6.3830 -6.3829 -6.3829 1.0517 1.0517 1.0603 1.0603 2.8852 2.8852 2.9009 2.9009 3.9194 3.9194 3.9195 3.9195 8.1820 8.1820 8.1839 8.1839 9.9770 9.9770 9.9907 9.9907 k = 0.1961 0.1132 0.3019 ( 2064 PWs) bands (ev): -6.3412 -6.3412 -6.3410 -6.3410 0.9953 0.9953 1.0040 1.0040 2.8164 2.8164 2.8321 2.8321 3.8710 3.8710 3.8712 3.8712 8.1384 8.1384 8.1404 8.1404 10.0167 10.0167 10.0296 10.0296 k = 0.2059 0.1189 0.3019 ( 2062 PWs) bands (ev): -6.2975 -6.2975 -6.2973 -6.2973 0.9299 0.9299 0.9386 0.9386 2.7581 2.7581 2.7737 2.7737 3.8229 3.8229 3.8231 3.8231 8.0932 8.0932 8.0953 8.0953 10.0366 10.0366 10.0486 10.0486 k = 0.2157 0.1245 0.3019 ( 2066 PWs) bands (ev): -6.2520 -6.2520 -6.2518 -6.2518 0.8555 0.8555 0.8640 0.8640 2.7103 2.7103 2.7257 2.7257 3.7751 3.7751 3.7753 3.7753 8.0471 8.0471 8.0492 8.0492 10.0365 10.0365 10.0475 10.0475 k = 0.2255 0.1302 0.3019 ( 2074 PWs) bands (ev): -6.2047 -6.2047 -6.2046 -6.2046 0.7726 0.7726 0.7808 0.7808 2.6728 2.6728 2.6877 2.6877 3.7278 3.7278 3.7280 3.7280 8.0004 8.0004 8.0026 8.0026 10.0179 10.0179 10.0277 10.0277 k = 0.2353 0.1358 0.3019 ( 2078 PWs) bands (ev): -6.1558 -6.1558 -6.1556 -6.1556 0.6821 0.6821 0.6898 0.6898 2.6449 2.6449 2.6593 2.6593 3.6812 3.6812 3.6814 3.6814 7.9538 7.9538 7.9560 7.9560 9.9833 9.9833 9.9921 9.9921 k = 0.2451 0.1415 0.3019 ( 2074 PWs) bands (ev): -6.1052 -6.1052 -6.1051 -6.1051 0.5847 0.5847 0.5920 0.5920 2.6258 2.6258 2.6396 2.6396 3.6354 3.6354 3.6356 3.6356 7.9075 7.9075 7.9098 7.9098 9.9356 9.9356 9.9435 9.9435 k = 0.2549 0.1472 0.3019 ( 2074 PWs) bands (ev): -6.0531 -6.0531 -6.0530 -6.0530 0.4817 0.4817 0.4885 0.4885 2.6145 2.6145 2.6277 2.6277 3.5906 3.5906 3.5908 3.5908 7.8618 7.8618 7.8642 7.8642 9.8776 9.8776 9.8846 9.8846 k = 0.2647 0.1528 0.3019 ( 2082 PWs) bands (ev): -5.9996 -5.9996 -5.9994 -5.9994 0.3740 0.3740 0.3803 0.3803 2.6100 2.6100 2.6225 2.6225 3.5468 3.5468 3.5470 3.5470 7.8170 7.8170 7.8194 7.8194 9.8116 9.8116 9.8179 9.8179 k = 0.2745 0.1585 0.3019 ( 2082 PWs) bands (ev): -5.9447 -5.9447 -5.9445 -5.9445 0.2628 0.2628 0.2685 0.2685 2.6114 2.6114 2.6233 2.6233 3.5042 3.5042 3.5044 3.5044 7.7733 7.7733 7.7757 7.7757 9.7398 9.7398 9.7455 9.7455 k = 0.2843 0.1641 0.3019 ( 2082 PWs) bands (ev): -5.8886 -5.8886 -5.8884 -5.8884 0.1489 0.1489 0.1542 0.1542 2.6178 2.6178 2.6290 2.6290 3.4628 3.4628 3.4630 3.4630 7.7309 7.7309 7.7333 7.7333 9.6638 9.6638 9.6689 9.6689 k = 0.2941 0.1698 0.3019 ( 2078 PWs) bands (ev): -5.8314 -5.8314 -5.8312 -5.8312 0.0333 0.0333 0.0381 0.0381 2.6283 2.6283 2.6390 2.6390 3.4228 3.4228 3.4230 3.4230 7.6899 7.6899 7.6924 7.6924 9.5849 9.5849 9.5896 9.5896 k = 0.3039 0.1755 0.3019 ( 2082 PWs) bands (ev): -5.7732 -5.7732 -5.7731 -5.7731 -0.0832 -0.0832 -0.0789 -0.0789 2.6423 2.6423 2.6524 2.6524 3.3842 3.3842 3.3844 3.3844 7.6505 7.6505 7.6530 7.6530 9.5043 9.5043 9.5085 9.5085 k = 0.3137 0.1811 0.3019 ( 2086 PWs) bands (ev): -5.7143 -5.7143 -5.7141 -5.7141 -0.2000 -0.2000 -0.1960 -0.1960 2.6591 2.6591 2.6686 2.6686 3.3471 3.3471 3.3473 3.3473 7.6128 7.6128 7.6153 7.6153 9.4228 9.4228 9.4267 9.4267 k = 0.3235 0.1868 0.3019 ( 2082 PWs) bands (ev): -5.6548 -5.6548 -5.6546 -5.6546 -0.3162 -0.3162 -0.3126 -0.3126 2.6782 2.6782 2.6871 2.6871 3.3116 3.3116 3.3117 3.3117 7.5769 7.5769 7.5794 7.5794 9.3414 9.3414 9.3449 9.3449 k = 0.3333 0.1925 0.3019 ( 2086 PWs) bands (ev): -5.5948 -5.5948 -5.5947 -5.5947 -0.4313 -0.4313 -0.4280 -0.4280 2.6990 2.6990 2.7074 2.7074 3.2777 3.2777 3.2778 3.2778 7.5429 7.5429 7.5454 7.5454 9.2605 9.2605 9.2638 9.2638 k = 0.3431 0.1981 0.3019 ( 2086 PWs) bands (ev): -5.5347 -5.5347 -5.5346 -5.5346 -0.5447 -0.5447 -0.5417 -0.5417 2.7210 2.7210 2.7289 2.7289 3.2454 3.2454 3.2456 3.2456 7.5109 7.5109 7.5133 7.5133 9.1810 9.1810 9.1839 9.1839 k = 0.3529 0.2038 0.3019 ( 2092 PWs) bands (ev): -5.4747 -5.4747 -5.4746 -5.4746 -0.6558 -0.6558 -0.6531 -0.6531 2.7439 2.7439 2.7513 2.7513 3.2149 3.2149 3.2152 3.2152 7.4809 7.4809 7.4833 7.4833 9.1033 9.1033 9.1059 9.1059 k = 0.3627 0.2094 0.3019 ( 2082 PWs) bands (ev): -5.4151 -5.4151 -5.4150 -5.4150 -0.7640 -0.7640 -0.7617 -0.7617 2.7672 2.7672 2.7741 2.7741 3.1863 3.1863 3.1865 3.1865 7.4531 7.4531 7.4554 7.4554 9.0279 9.0279 9.0303 9.0303 k = 0.3725 0.2151 0.3019 ( 2082 PWs) bands (ev): -5.3563 -5.3563 -5.3562 -5.3562 -0.8689 -0.8689 -0.8668 -0.8668 2.7906 2.7906 2.7970 2.7970 3.1594 3.1594 3.1596 3.1596 7.4273 7.4273 7.4295 7.4295 8.9553 8.9553 8.9575 8.9575 k = 0.3824 0.2208 0.3019 ( 2080 PWs) bands (ev): -5.2986 -5.2986 -5.2985 -5.2985 -0.9699 -0.9699 -0.9680 -0.9680 2.8137 2.8137 2.8196 2.8196 3.1344 3.1344 3.1346 3.1346 7.4036 7.4036 7.4058 7.4058 8.8860 8.8860 8.8879 8.8879 k = 0.3922 0.2264 0.3019 ( 2082 PWs) bands (ev): -5.2424 -5.2424 -5.2423 -5.2423 -1.0663 -1.0663 -1.0646 -1.0646 2.8362 2.8362 2.8417 2.8417 3.1113 3.1113 3.1115 3.1115 7.3821 7.3821 7.3841 7.3841 8.8203 8.8203 8.8220 8.8220 k = 0.4020 0.2321 0.3019 ( 2082 PWs) bands (ev): -5.1882 -5.1882 -5.1881 -5.1881 -1.1576 -1.1576 -1.1561 -1.1561 2.8579 2.8579 2.8629 2.8629 3.0901 3.0901 3.0904 3.0904 7.3627 7.3627 7.3646 7.3646 8.7587 8.7587 8.7603 8.7603 k = 0.4118 0.2377 0.3019 ( 2082 PWs) bands (ev): -5.1366 -5.1366 -5.1365 -5.1365 -1.2431 -1.2431 -1.2418 -1.2418 2.8783 2.8783 2.8829 2.8829 3.0709 3.0709 3.0712 3.0712 7.3454 7.3454 7.3472 7.3472 8.7016 8.7016 8.7029 8.7029 k = 0.4216 0.2434 0.3019 ( 2086 PWs) bands (ev): -5.0880 -5.0880 -5.0879 -5.0879 -1.3222 -1.3222 -1.3211 -1.3211 2.8974 2.8974 2.9015 2.9015 3.0538 3.0538 3.0541 3.0541 7.3302 7.3302 7.3318 7.3318 8.6493 8.6493 8.6504 8.6504 k = 0.4314 0.2491 0.3019 ( 2090 PWs) bands (ev): -5.0431 -5.0431 -5.0430 -5.0430 -1.3942 -1.3942 -1.3933 -1.3933 2.9147 2.9147 2.9184 2.9184 3.0387 3.0387 3.0390 3.0390 7.3170 7.3170 7.3185 7.3185 8.6021 8.6021 8.6031 8.6031 k = 0.4412 0.2547 0.3019 ( 2094 PWs) bands (ev): -5.0024 -5.0024 -5.0024 -5.0024 -1.4585 -1.4585 -1.4577 -1.4577 2.9301 2.9301 2.9334 2.9334 3.0257 3.0257 3.0261 3.0261 7.3057 7.3057 7.3071 7.3071 8.5605 8.5605 8.5613 8.5613 k = 0.4510 0.2604 0.3019 ( 2094 PWs) bands (ev): -4.9667 -4.9667 -4.9666 -4.9666 -1.5143 -1.5143 -1.5137 -1.5137 2.9433 2.9433 2.9460 2.9460 3.0149 3.0149 3.0153 3.0153 7.2964 7.2964 7.2975 7.2975 8.5247 8.5247 8.5254 8.5254 k = 0.4608 0.2660 0.3019 ( 2094 PWs) bands (ev): -4.9364 -4.9364 -4.9364 -4.9364 -1.5611 -1.5611 -1.5605 -1.5605 2.9539 2.9539 2.9562 2.9562 3.0065 3.0065 3.0069 3.0069 7.2889 7.2889 7.2898 7.2898 8.4951 8.4951 8.4956 8.4956 k = 0.4706 0.2717 0.3019 ( 2098 PWs) bands (ev): -4.9122 -4.9122 -4.9122 -4.9122 -1.5981 -1.5981 -1.5977 -1.5977 2.9618 2.9618 2.9636 2.9636 3.0006 3.0006 3.0010 3.0010 7.2832 7.2832 7.2839 7.2839 8.4717 8.4717 8.4721 8.4721 k = 0.4804 0.2774 0.3019 ( 2086 PWs) bands (ev): -4.8946 -4.8946 -4.8945 -4.8945 -1.6249 -1.6249 -1.6246 -1.6246 2.9668 2.9668 2.9680 2.9680 2.9973 2.9973 2.9975 2.9975 7.2792 7.2792 7.2797 7.2797 8.4549 8.4549 8.4552 8.4552 k = 0.4902 0.2830 0.3019 ( 2092 PWs) bands (ev): -4.8838 -4.8838 -4.8838 -4.8838 -1.6412 -1.6412 -1.6410 -1.6410 2.9693 2.9693 2.9699 2.9699 2.9960 2.9960 2.9961 2.9961 7.2769 7.2769 7.2771 7.2771 8.4448 8.4448 8.4449 8.4449 k = 0.5000 0.2887 0.3019 ( 2092 PWs) bands (ev): -4.8802 -4.8802 -4.8802 -4.8802 -1.6466 -1.6466 -1.6466 -1.6466 2.9701 2.9701 2.9701 2.9701 2.9957 2.9957 2.9957 2.9957 7.2762 7.2762 7.2762 7.2762 8.4414 8.4414 8.4414 8.4414 k = 0.5000 0.2887 0.3019 ( 2092 PWs) bands (ev): -4.8802 -4.8802 -4.8802 -4.8802 -1.6466 -1.6466 -1.6466 -1.6466 2.9701 2.9701 2.9701 2.9701 2.9957 2.9957 2.9957 2.9957 7.2762 7.2762 7.2762 7.2762 8.4414 8.4414 8.4414 8.4414 k = 0.4944 0.2983 0.3019 ( 2092 PWs) bands (ev): -4.8794 -4.8794 -4.8794 -4.8794 -1.6463 -1.6463 -1.6460 -1.6460 2.9299 2.9299 2.9471 2.9471 3.0125 3.0125 3.0298 3.0298 7.2821 7.2821 7.2828 7.2828 8.4450 8.4450 8.4456 8.4456 k = 0.4889 0.3079 0.3019 ( 2086 PWs) bands (ev): -4.8771 -4.8771 -4.8771 -4.8771 -1.6452 -1.6452 -1.6446 -1.6446 2.8802 2.8802 2.8976 2.8976 3.0435 3.0435 3.0609 3.0609 7.3001 7.3001 7.3016 7.3016 8.4563 8.4563 8.4576 8.4576 k = 0.4833 0.3175 0.3019 ( 2084 PWs) bands (ev): -4.8733 -4.8733 -4.8733 -4.8733 -1.6434 -1.6434 -1.6425 -1.6425 2.8233 2.8233 2.8405 2.8405 3.0705 3.0705 3.0876 3.0876 7.3294 7.3294 7.3315 7.3315 8.4759 8.4759 8.4778 8.4778 k = 0.4778 0.3272 0.3019 ( 2086 PWs) bands (ev): -4.8680 -4.8680 -4.8680 -4.8680 -1.6408 -1.6408 -1.6396 -1.6396 2.7593 2.7593 2.7760 2.7760 3.0940 3.0940 3.1105 3.1105 7.3683 7.3683 7.3710 7.3710 8.5044 8.5044 8.5070 8.5070 k = 0.4722 0.3368 0.3019 ( 2082 PWs) bands (ev): -4.8612 -4.8612 -4.8612 -4.8612 -1.6375 -1.6375 -1.6359 -1.6359 2.6884 2.6884 2.7048 2.7048 3.1145 3.1145 3.1304 3.1304 7.4148 7.4148 7.4180 7.4180 8.5428 8.5428 8.5461 8.5461 k = 0.4667 0.3464 0.3019 ( 2090 PWs) bands (ev): -4.8530 -4.8530 -4.8529 -4.8529 -1.6336 -1.6336 -1.6317 -1.6317 2.6112 2.6112 2.6272 2.6272 3.1328 3.1328 3.1480 3.1480 7.4665 7.4665 7.4701 7.4701 8.5920 8.5920 8.5962 8.5962 k = 0.4611 0.3560 0.3019 ( 2088 PWs) bands (ev): -4.8433 -4.8433 -4.8433 -4.8433 -1.6290 -1.6290 -1.6268 -1.6268 2.5284 2.5284 2.5440 2.5440 3.1494 3.1494 3.1639 3.1639 7.5210 7.5210 7.5248 7.5248 8.6534 8.6534 8.6583 8.6583 k = 0.4556 0.3657 0.3019 ( 2088 PWs) bands (ev): -4.8323 -4.8323 -4.8322 -4.8322 -1.6240 -1.6240 -1.6214 -1.6214 2.4409 2.4409 2.4562 2.4562 3.1649 3.1649 3.1786 3.1786 7.5757 7.5757 7.5797 7.5797 8.7279 8.7279 8.7336 8.7336 k = 0.4500 0.3753 0.3019 ( 2088 PWs) bands (ev): -4.8200 -4.8200 -4.8199 -4.8199 -1.6185 -1.6185 -1.6155 -1.6155 2.3495 2.3495 2.3647 2.3647 3.1794 3.1794 3.1925 3.1925 7.6287 7.6287 7.6327 7.6327 8.8161 8.8161 8.8226 8.8226 k = 0.4444 0.3849 0.3019 ( 2088 PWs) bands (ev): -4.8064 -4.8064 -4.8063 -4.8063 -1.6127 -1.6127 -1.6094 -1.6094 2.2553 2.2553 2.2705 2.2705 3.1934 3.1934 3.2058 3.2058 7.6783 7.6783 7.6824 7.6824 8.9182 8.9182 8.9255 8.9255 k = 0.4389 0.3945 0.3019 ( 2088 PWs) bands (ev): -4.7917 -4.7917 -4.7916 -4.7916 -1.6067 -1.6067 -1.6030 -1.6030 2.1593 2.1593 2.1744 2.1744 3.2070 3.2070 3.2187 3.2187 7.7238 7.7238 7.7278 7.7278 9.0338 9.0338 9.0417 9.0417 k = 0.4333 0.4041 0.3019 ( 2088 PWs) bands (ev): -4.7759 -4.7759 -4.7758 -4.7758 -1.6006 -1.6006 -1.5966 -1.5966 2.0624 2.0624 2.0775 2.0775 3.2203 3.2203 3.2314 3.2314 7.7646 7.7646 7.7685 7.7685 9.1618 9.1618 9.1703 9.1703 k = 0.4278 0.4138 0.3019 ( 2086 PWs) bands (ev): -4.7591 -4.7591 -4.7590 -4.7590 -1.5946 -1.5946 -1.5902 -1.5902 1.9654 1.9654 1.9807 1.9807 3.2335 3.2335 3.2439 3.2439 7.8009 7.8009 7.8047 7.8047 9.3010 9.3010 9.3100 9.3100 k = 0.4222 0.4234 0.3019 ( 2094 PWs) bands (ev): -4.7415 -4.7415 -4.7413 -4.7413 -1.5889 -1.5889 -1.5840 -1.5840 1.8694 1.8694 1.8849 1.8849 3.2465 3.2465 3.2564 3.2564 7.8328 7.8328 7.8364 7.8364 9.4497 9.4497 9.4591 9.4591 k = 0.4167 0.4330 0.3019 ( 2090 PWs) bands (ev): -4.7231 -4.7231 -4.7229 -4.7229 -1.5835 -1.5835 -1.5782 -1.5782 1.7751 1.7751 1.7908 1.7908 3.2594 3.2594 3.2687 3.2687 7.8608 7.8608 7.8643 7.8643 9.6061 9.6061 9.6159 9.6159 k = 0.4111 0.4426 0.3019 ( 2094 PWs) bands (ev): -4.7041 -4.7041 -4.7039 -4.7039 -1.5786 -1.5786 -1.5729 -1.5729 1.6834 1.6834 1.6993 1.6993 3.2721 3.2721 3.2810 3.2810 7.8852 7.8852 7.8886 7.8886 9.7679 9.7679 9.7779 9.7779 k = 0.4056 0.4523 0.3019 ( 2094 PWs) bands (ev): -4.6846 -4.6846 -4.6844 -4.6844 -1.5744 -1.5744 -1.5683 -1.5683 1.5949 1.5949 1.6111 1.6111 3.2846 3.2846 3.2931 3.2931 7.9064 7.9064 7.9097 7.9097 9.9325 9.9325 9.9426 9.9426 k = 0.4000 0.4619 0.3019 ( 2090 PWs) bands (ev): -4.6649 -4.6649 -4.6647 -4.6647 -1.5711 -1.5711 -1.5646 -1.5646 1.5105 1.5105 1.5270 1.5270 3.2969 3.2969 3.3049 3.3049 7.9248 7.9248 7.9280 7.9280 10.0961 10.0961 10.1061 10.1061 k = 0.3944 0.4715 0.3019 ( 2104 PWs) bands (ev): -4.6451 -4.6451 -4.6449 -4.6449 -1.5687 -1.5687 -1.5618 -1.5618 1.4307 1.4307 1.4475 1.4475 3.3089 3.3089 3.3165 3.3165 7.9405 7.9405 7.9436 7.9436 10.2521 10.2521 10.2618 10.2618 k = 0.3889 0.4811 0.3019 ( 2104 PWs) bands (ev): -4.6254 -4.6254 -4.6253 -4.6253 -1.5674 -1.5674 -1.5601 -1.5601 1.3562 1.3562 1.3733 1.3733 3.3205 3.3205 3.3278 3.3278 7.9538 7.9538 7.9568 7.9568 10.3888 10.3888 10.3979 10.3979 k = 0.3833 0.4907 0.3019 ( 2096 PWs) bands (ev): -4.6062 -4.6062 -4.6060 -4.6060 -1.5672 -1.5672 -1.5595 -1.5595 1.2875 1.2875 1.3049 1.3049 3.3315 3.3315 3.3385 3.3385 7.9649 7.9649 7.9678 7.9678 10.4873 10.4873 10.4959 10.4959 k = 0.3778 0.5004 0.3019 ( 2096 PWs) bands (ev): -4.5875 -4.5875 -4.5874 -4.5874 -1.5682 -1.5682 -1.5601 -1.5601 1.2252 1.2252 1.2429 1.2429 3.3420 3.3420 3.3487 3.3487 7.9738 7.9738 7.9767 7.9767 10.5350 10.5350 10.5438 10.5438 k = 0.3722 0.5100 0.3019 ( 2092 PWs) bands (ev): -4.5698 -4.5698 -4.5697 -4.5697 -1.5702 -1.5702 -1.5618 -1.5618 1.1696 1.1696 1.1876 1.1876 3.3517 3.3517 3.3581 3.3581 7.9809 7.9809 7.9837 7.9837 10.5442 10.5442 10.5536 10.5536 k = 0.3667 0.5196 0.3019 ( 2100 PWs) bands (ev): -4.5534 -4.5534 -4.5532 -4.5532 -1.5731 -1.5731 -1.5644 -1.5644 1.1212 1.1212 1.1394 1.1394 3.3605 3.3605 3.3667 3.3667 7.9862 7.9862 7.9890 7.9890 10.5348 10.5348 10.5447 10.5447 k = 0.3611 0.5292 0.3019 ( 2104 PWs) bands (ev): -4.5385 -4.5385 -4.5383 -4.5383 -1.5767 -1.5767 -1.5678 -1.5678 1.0801 1.0801 1.0986 1.0986 3.3683 3.3683 3.3744 3.3744 7.9899 7.9899 7.9927 7.9927 10.5190 10.5190 10.5293 10.5293 k = 0.3556 0.5389 0.3019 ( 2100 PWs) bands (ev): -4.5255 -4.5255 -4.5253 -4.5253 -1.5808 -1.5808 -1.5716 -1.5716 1.0466 1.0466 1.0652 1.0652 3.3750 3.3750 3.3809 3.3809 7.9923 7.9923 7.9951 7.9951 10.5027 10.5027 10.5132 10.5132 k = 0.3500 0.5485 0.3019 ( 2096 PWs) bands (ev): -4.5148 -4.5148 -4.5146 -4.5146 -1.5848 -1.5848 -1.5755 -1.5755 1.0206 1.0206 1.0394 1.0394 3.3804 3.3804 3.3862 3.3862 7.9937 7.9937 7.9964 7.9964 10.4886 10.4886 10.4992 10.4992 k = 0.3444 0.5581 0.3019 ( 2098 PWs) bands (ev): -4.5067 -4.5067 -4.5065 -4.5065 -1.5884 -1.5884 -1.5790 -1.5790 1.0023 1.0023 1.0211 1.0211 3.3845 3.3845 3.3902 3.3902 7.9943 7.9943 7.9970 7.9970 10.4780 10.4780 10.4887 10.4887 k = 0.3389 0.5677 0.3019 ( 2098 PWs) bands (ev): -4.5016 -4.5016 -4.5014 -4.5014 -1.5910 -1.5910 -1.5815 -1.5815 0.9914 0.9914 1.0103 1.0103 3.3870 3.3870 3.3926 3.3926 7.9943 7.9943 7.9970 7.9970 10.4715 10.4715 10.4822 10.4822 k = 0.3333 0.5774 0.3019 ( 2106 PWs) bands (ev): -4.4999 -4.4999 -4.4997 -4.4997 -1.5920 -1.5920 -1.5824 -1.5824 0.9878 0.9878 1.0067 1.0067 3.3878 3.3878 3.3935 3.3935 7.9942 7.9942 7.9969 7.9969 10.4692 10.4692 10.4800 10.4800 k = 0.3333 0.5774 0.3019 ( 2106 PWs) bands (ev): -4.4999 -4.4999 -4.4997 -4.4997 -1.5920 -1.5920 -1.5824 -1.5824 0.9878 0.9878 1.0067 1.0067 3.3878 3.3878 3.3935 3.3935 7.9942 7.9942 7.9969 7.9969 10.4692 10.4692 10.4800 10.4800 k = 0.3277 0.5676 0.3019 ( 2102 PWs) bands (ev): -4.5018 -4.5018 -4.5016 -4.5016 -1.5907 -1.5907 -1.5812 -1.5812 0.9914 0.9914 1.0103 1.0103 3.3869 3.3869 3.3926 3.3926 7.9945 7.9945 7.9971 7.9971 10.4715 10.4715 10.4822 10.4822 k = 0.3220 0.5578 0.3019 ( 2094 PWs) bands (ev): -4.5078 -4.5078 -4.5076 -4.5076 -1.5866 -1.5866 -1.5771 -1.5771 1.0020 1.0020 1.0209 1.0209 3.3841 3.3841 3.3898 3.3898 7.9953 7.9953 7.9980 7.9980 10.4780 10.4780 10.4887 10.4887 k = 0.3164 0.5480 0.3019 ( 2094 PWs) bands (ev): -4.5181 -4.5181 -4.5179 -4.5179 -1.5790 -1.5790 -1.5696 -1.5696 1.0193 1.0193 1.0381 1.0381 3.3792 3.3792 3.3850 3.3850 7.9971 7.9971 7.9998 7.9998 10.4884 10.4884 10.4990 10.4990 k = 0.3107 0.5382 0.3019 ( 2096 PWs) bands (ev): -4.5329 -4.5329 -4.5327 -4.5327 -1.5673 -1.5673 -1.5581 -1.5581 1.0428 1.0428 1.0615 1.0615 3.3722 3.3722 3.3781 3.3781 8.0003 8.0003 8.0031 8.0031 10.5022 10.5022 10.5128 10.5128 k = 0.3051 0.5284 0.3019 ( 2096 PWs) bands (ev): -4.5523 -4.5523 -4.5522 -4.5522 -1.5511 -1.5511 -1.5420 -1.5420 1.0723 1.0723 1.0909 1.0909 3.3632 3.3632 3.3692 3.3692 8.0051 8.0051 8.0080 8.0080 10.5189 10.5189 10.5293 10.5293 k = 0.2994 0.5186 0.3019 ( 2092 PWs) bands (ev): -4.5763 -4.5763 -4.5762 -4.5762 -1.5300 -1.5300 -1.5211 -1.5211 1.1073 1.1073 1.1258 1.1258 3.3519 3.3519 3.3581 3.3581 8.0120 8.0120 8.0150 8.0150 10.5378 10.5378 10.5480 10.5480 k = 0.2938 0.5089 0.3019 ( 2092 PWs) bands (ev): -4.6049 -4.6049 -4.6048 -4.6048 -1.5037 -1.5037 -1.4950 -1.4950 1.1475 1.1475 1.1659 1.1659 3.3385 3.3385 3.3448 3.3448 8.0211 8.0211 8.0243 8.0243 10.5579 10.5579 10.5679 10.5679 k = 0.2881 0.4991 0.3019 ( 2092 PWs) bands (ev): -4.6379 -4.6379 -4.6378 -4.6378 -1.4721 -1.4721 -1.4635 -1.4635 1.1926 1.1926 1.2108 1.2108 3.3229 3.3229 3.3295 3.3295 8.0328 8.0328 8.0362 8.0362 10.5781 10.5781 10.5879 10.5879 k = 0.2825 0.4893 0.3019 ( 2096 PWs) bands (ev): -4.6752 -4.6752 -4.6750 -4.6750 -1.4350 -1.4350 -1.4266 -1.4266 1.2421 1.2421 1.2602 1.2602 3.3052 3.3052 3.3120 3.3120 8.0472 8.0472 8.0507 8.0507 10.5970 10.5970 10.6064 10.6064 k = 0.2768 0.4795 0.3019 ( 2100 PWs) bands (ev): -4.7164 -4.7164 -4.7163 -4.7163 -1.3924 -1.3924 -1.3842 -1.3842 1.2958 1.2958 1.3138 1.3138 3.2855 3.2855 3.2925 3.2925 8.0644 8.0644 8.0681 8.0681 10.6126 10.6126 10.6216 10.6216 k = 0.2712 0.4697 0.3019 ( 2104 PWs) bands (ev): -4.7614 -4.7614 -4.7612 -4.7612 -1.3444 -1.3444 -1.3363 -1.3363 1.3534 1.3534 1.3713 1.3713 3.2639 3.2639 3.2711 3.2711 8.0844 8.0844 8.0884 8.0884 10.6224 10.6224 10.6309 10.6309 k = 0.2655 0.4599 0.3019 ( 2108 PWs) bands (ev): -4.8096 -4.8096 -4.8095 -4.8095 -1.2911 -1.2911 -1.2832 -1.2832 1.4146 1.4146 1.4324 1.4324 3.2404 3.2404 3.2479 3.2479 8.1074 8.1074 8.1117 8.1117 10.6230 10.6230 10.6309 10.6309 k = 0.2599 0.4501 0.3019 ( 2096 PWs) bands (ev): -4.8609 -4.8609 -4.8607 -4.8607 -1.2326 -1.2326 -1.2249 -1.2249 1.4790 1.4790 1.4968 1.4968 3.2153 3.2153 3.2231 3.2231 8.1334 8.1334 8.1379 8.1379 10.6108 10.6108 10.6184 10.6184 k = 0.2542 0.4404 0.3019 ( 2088 PWs) bands (ev): -4.9148 -4.9148 -4.9146 -4.9146 -1.1693 -1.1693 -1.1616 -1.1616 1.5466 1.5466 1.5642 1.5642 3.1887 3.1887 3.1967 3.1967 8.1621 8.1621 8.1669 8.1669 10.5835 10.5835 10.5909 10.5909 k = 0.2486 0.4306 0.3019 ( 2088 PWs) bands (ev): -4.9710 -4.9710 -4.9708 -4.9708 -1.1012 -1.1012 -1.0937 -1.0937 1.6170 1.6170 1.6345 1.6345 3.1607 3.1607 3.1691 3.1691 8.1935 8.1935 8.1985 8.1985 10.5413 10.5413 10.5489 10.5489 k = 0.2429 0.4208 0.3019 ( 2088 PWs) bands (ev): -5.0291 -5.0291 -5.0289 -5.0289 -1.0288 -1.0288 -1.0214 -1.0214 1.6899 1.6899 1.7074 1.7074 3.1317 3.1317 3.1403 3.1403 8.2274 8.2274 8.2327 8.2327 10.4871 10.4871 10.4952 10.4952 k = 0.2373 0.4110 0.3019 ( 2094 PWs) bands (ev): -5.0888 -5.0888 -5.0886 -5.0886 -0.9522 -0.9522 -0.9449 -0.9449 1.7652 1.7652 1.7827 1.7827 3.1017 3.1017 3.1107 3.1107 8.2635 8.2635 8.2691 8.2691 10.4247 10.4247 10.4333 10.4333 k = 0.2316 0.4012 0.3019 ( 2090 PWs) bands (ev): -5.1498 -5.1498 -5.1496 -5.1496 -0.8717 -0.8717 -0.8645 -0.8645 1.8427 1.8427 1.8601 1.8601 3.0712 3.0712 3.0805 3.0805 8.3018 8.3018 8.3076 8.3076 10.3571 10.3571 10.3662 10.3662 k = 0.2260 0.3914 0.3019 ( 2094 PWs) bands (ev): -5.2117 -5.2117 -5.2115 -5.2115 -0.7876 -0.7876 -0.7805 -0.7805 1.9220 1.9220 1.9394 1.9394 3.0403 3.0403 3.0500 3.0500 8.3417 8.3417 8.3478 8.3478 10.2866 10.2866 10.2962 10.2962 k = 0.2203 0.3816 0.3019 ( 2090 PWs) bands (ev): -5.2743 -5.2743 -5.2741 -5.2741 -0.7002 -0.7002 -0.6932 -0.6932 2.0030 2.0030 2.0205 2.0205 3.0093 3.0093 3.0194 3.0194 8.3830 8.3830 8.3894 8.3894 10.2147 10.2147 10.2247 10.2247 k = 0.2147 0.3719 0.3019 ( 2090 PWs) bands (ev): -5.3373 -5.3373 -5.3371 -5.3371 -0.6098 -0.6098 -0.6029 -0.6029 2.0854 2.0854 2.1029 2.1029 2.9787 2.9787 2.9891 2.9891 8.4253 8.4253 8.4320 8.4320 10.1425 10.1425 10.1528 10.1528 k = 0.2090 0.3621 0.3019 ( 2090 PWs) bands (ev): -5.4005 -5.4005 -5.4003 -5.4003 -0.5168 -0.5168 -0.5098 -0.5098 2.1689 2.1689 2.1865 2.1865 2.9488 2.9488 2.9596 2.9596 8.4681 8.4681 8.4751 8.4751 10.0705 10.0705 10.0812 10.0812 k = 0.2034 0.3523 0.3019 ( 2086 PWs) bands (ev): -5.4636 -5.4636 -5.4634 -5.4634 -0.4213 -0.4213 -0.4144 -0.4144 2.2532 2.2532 2.2709 2.2709 2.9200 2.9200 2.9313 2.9313 8.5111 8.5111 8.5183 8.5183 9.9994 9.9994 10.0104 10.0104 k = 0.1977 0.3425 0.3019 ( 2082 PWs) bands (ev): -5.5264 -5.5264 -5.5262 -5.5262 -0.3239 -0.3239 -0.3170 -0.3170 2.3377 2.3377 2.3556 2.3556 2.8931 2.8931 2.9048 2.9048 8.5538 8.5538 8.5611 8.5611 9.9294 9.9294 9.9408 9.9408 k = 0.1921 0.3327 0.3019 ( 2082 PWs) bands (ev): -5.5888 -5.5888 -5.5886 -5.5886 -0.2248 -0.2248 -0.2179 -0.2179 2.4217 2.4217 2.4398 2.4398 2.8689 2.8689 2.8811 2.8811 8.5956 8.5956 8.6031 8.6031 9.8608 9.8608 9.8726 9.8726 k = 0.1864 0.3229 0.3019 ( 2086 PWs) bands (ev): -5.6506 -5.6506 -5.6504 -5.6504 -0.1245 -0.1245 -0.1175 -0.1175 2.5037 2.5037 2.5221 2.5221 2.8492 2.8492 2.8619 2.8619 8.6361 8.6361 8.6436 8.6436 9.7938 9.7938 9.8060 9.8060 k = 0.1808 0.3131 0.3019 ( 2086 PWs) bands (ev): -5.7116 -5.7116 -5.7114 -5.7114 -0.0234 -0.0234 -0.0163 -0.0163 2.5806 2.5806 2.5991 2.5991 2.8376 2.8376 2.8505 2.8505 8.6747 8.6747 8.6823 8.6823 9.7286 9.7286 9.7413 9.7413 k = 0.1751 0.3034 0.3019 ( 2082 PWs) bands (ev): -5.7717 -5.7717 -5.7715 -5.7715 0.0780 0.0780 0.0852 0.0852 2.6449 2.6449 2.6625 2.6625 2.8426 2.8426 2.8547 2.8547 8.7111 8.7111 8.7186 8.7186 9.6653 9.6653 9.6786 9.6786 k = 0.1695 0.2936 0.3019 ( 2090 PWs) bands (ev): -5.8307 -5.8307 -5.8305 -5.8305 0.1792 0.1792 0.1866 0.1866 2.6848 2.6848 2.6998 2.6998 2.8766 2.8766 2.8869 2.8869 8.7447 8.7447 8.7520 8.7520 9.6041 9.6041 9.6181 9.6181 k = 0.1638 0.2838 0.3019 ( 2090 PWs) bands (ev): -5.8886 -5.8886 -5.8884 -5.8884 0.2796 0.2796 0.2871 0.2871 2.6998 2.6998 2.7132 2.7132 2.9379 2.9379 2.9483 2.9483 8.7751 8.7751 8.7820 8.7820 9.5451 9.5451 9.5599 9.5599 k = 0.1582 0.2740 0.3019 ( 2086 PWs) bands (ev): -5.9452 -5.9452 -5.9450 -5.9450 0.3784 0.3784 0.3862 0.3862 2.7035 2.7035 2.7170 2.7170 3.0133 3.0133 3.0248 3.0248 8.8019 8.8019 8.8083 8.8083 9.4886 9.4886 9.5043 9.5043 k = 0.1525 0.2642 0.3019 ( 2082 PWs) bands (ev): -6.0005 -6.0005 -6.0003 -6.0003 0.4750 0.4750 0.4830 0.4830 2.7057 2.7057 2.7198 2.7198 3.0948 3.0948 3.1070 3.1070 8.8247 8.8247 8.8304 8.8304 9.4348 9.4348 9.4515 9.4515 k = 0.1469 0.2544 0.3019 ( 2082 PWs) bands (ev): -6.0542 -6.0542 -6.0541 -6.0541 0.5685 0.5685 0.5768 0.5768 2.7109 2.7109 2.7256 2.7256 3.1786 3.1786 3.1913 3.1913 8.8432 8.8432 8.8480 8.8480 9.3839 9.3839 9.4020 9.4020 k = 0.1412 0.2446 0.3019 ( 2078 PWs) bands (ev): -6.1065 -6.1065 -6.1063 -6.1063 0.6581 0.6581 0.6666 0.6666 2.7214 2.7214 2.7367 2.7367 3.2632 3.2632 3.2761 3.2761 8.8569 8.8569 8.8605 8.8605 9.3366 9.3366 9.3561 9.3561 k = 0.1356 0.2349 0.3019 ( 2078 PWs) bands (ev): -6.1572 -6.1572 -6.1570 -6.1570 0.7429 0.7429 0.7516 0.7516 2.7386 2.7386 2.7545 2.7545 3.3475 3.3475 3.3605 3.3605 8.8651 8.8651 8.8676 8.8676 9.2934 9.2934 9.3145 9.3145 k = 0.1299 0.2251 0.3019 ( 2074 PWs) bands (ev): -6.2062 -6.2062 -6.2060 -6.2060 0.8219 0.8219 0.8308 0.8308 2.7637 2.7637 2.7801 2.7801 3.4310 3.4310 3.4441 3.4441 8.8671 8.8671 8.8688 8.8688 9.2551 9.2551 9.2778 9.2778 k = 0.1243 0.2153 0.3019 ( 2066 PWs) bands (ev): -6.2534 -6.2534 -6.2533 -6.2533 0.8945 0.8945 0.9035 0.9035 2.7976 2.7976 2.8143 2.8143 3.5133 3.5133 3.5263 3.5263 8.8617 8.8617 8.8638 8.8638 9.2225 9.2225 9.2468 9.2468 k = 0.1186 0.2055 0.3019 ( 2062 PWs) bands (ev): -6.2989 -6.2989 -6.2987 -6.2987 0.9600 0.9600 0.9689 0.9689 2.8408 2.8408 2.8579 2.8579 3.5940 3.5940 3.6069 3.6069 8.8489 8.8489 8.8518 8.8518 9.1966 9.1966 9.2220 9.2220 k = 0.1130 0.1957 0.3019 ( 2066 PWs) bands (ev): -6.3425 -6.3425 -6.3424 -6.3424 1.0179 1.0179 1.0268 1.0268 2.8938 2.8938 2.9109 2.9109 3.6728 3.6728 3.6855 3.6855 8.8289 8.8289 8.8324 8.8324 9.1774 9.1774 9.2034 9.2034 k = 0.1073 0.1859 0.3019 ( 2066 PWs) bands (ev): -6.3843 -6.3843 -6.3841 -6.3841 1.0682 1.0682 1.0770 1.0770 2.9565 2.9565 2.9736 2.9736 3.7495 3.7495 3.7620 3.7620 8.8021 8.8021 8.8057 8.8057 9.1648 9.1648 9.1907 9.1907 k = 0.1017 0.1761 0.3019 ( 2070 PWs) bands (ev): -6.4241 -6.4241 -6.4240 -6.4240 1.1110 1.1110 1.1195 1.1195 3.0285 3.0285 3.0455 3.0455 3.8238 3.8238 3.8359 3.8359 8.7693 8.7693 8.7727 8.7727 9.1578 9.1578 9.1831 9.1831 k = 0.0960 0.1664 0.3019 ( 2066 PWs) bands (ev): -6.4619 -6.4619 -6.4618 -6.4618 1.1468 1.1468 1.1548 1.1548 3.1093 3.1093 3.1261 3.1261 3.8954 3.8954 3.9072 3.9072 8.7313 8.7313 8.7343 8.7343 9.1555 9.1555 9.1799 9.1799 k = 0.0904 0.1566 0.3019 ( 2068 PWs) bands (ev): -6.4978 -6.4978 -6.4977 -6.4977 1.1759 1.1759 1.1836 1.1836 3.1980 3.1980 3.2143 3.2143 3.9641 3.9641 3.9755 3.9755 8.6885 8.6885 8.6912 8.6912 9.1569 9.1569 9.1801 9.1801 k = 0.0847 0.1468 0.3019 ( 2066 PWs) bands (ev): -6.5316 -6.5316 -6.5315 -6.5315 1.1993 1.1993 1.2064 1.2064 3.2934 3.2934 3.3093 3.3093 4.0296 4.0296 4.0406 4.0406 8.6413 8.6413 8.6439 8.6439 9.1611 9.1611 9.1831 9.1831 k = 0.0791 0.1370 0.3019 ( 2062 PWs) bands (ev): -6.5634 -6.5634 -6.5633 -6.5633 1.2177 1.2177 1.2242 1.2242 3.3944 3.3944 3.4097 3.4097 4.0919 4.0919 4.1024 4.1024 8.5898 8.5898 8.5926 8.5926 9.1676 9.1676 9.1882 9.1882 k = 0.0734 0.1272 0.3019 ( 2058 PWs) bands (ev): -6.5930 -6.5930 -6.5929 -6.5929 1.2317 1.2317 1.2378 1.2378 3.4996 3.4996 3.5144 3.5144 4.1506 4.1506 4.1606 4.1606 8.5341 8.5341 8.5372 8.5372 9.1759 9.1759 9.1952 9.1952 k = 0.0678 0.1174 0.3019 ( 2054 PWs) bands (ev): -6.6206 -6.6206 -6.6205 -6.6205 1.2422 1.2422 1.2477 1.2477 3.6078 3.6078 3.6219 3.6219 4.2057 4.2057 4.2151 4.2151 8.4741 8.4741 8.4777 8.4777 9.1855 9.1855 9.2034 9.2034 k = 0.0621 0.1076 0.3019 ( 2054 PWs) bands (ev): -6.6460 -6.6460 -6.6459 -6.6459 1.2499 1.2499 1.2548 1.2548 3.7174 3.7174 3.7309 3.7309 4.2569 4.2569 4.2657 4.2657 8.4101 8.4101 8.4140 8.4140 9.1962 9.1962 9.2127 9.2127 k = 0.0565 0.0979 0.3019 ( 2058 PWs) bands (ev): -6.6693 -6.6693 -6.6692 -6.6692 1.2552 1.2552 1.2596 1.2596 3.8271 3.8271 3.8398 3.8398 4.3041 4.3041 4.3123 4.3123 8.3423 8.3423 8.3464 8.3464 9.2075 9.2075 9.2227 9.2227 k = 0.0508 0.0881 0.3019 ( 2066 PWs) bands (ev): -6.6904 -6.6904 -6.6903 -6.6903 1.2587 1.2587 1.2626 1.2626 3.9353 3.9353 3.9472 3.9472 4.3473 4.3473 4.3547 4.3547 8.2713 8.2713 8.2756 8.2756 9.2192 9.2192 9.2330 9.2330 k = 0.0452 0.0783 0.3019 ( 2058 PWs) bands (ev): -6.7093 -6.7093 -6.7092 -6.7092 1.2609 1.2609 1.2643 1.2643 4.0403 4.0403 4.0514 4.0514 4.3862 4.3862 4.3929 4.3929 8.1984 8.1984 8.2028 8.2028 9.2310 9.2310 9.2433 9.2433 k = 0.0395 0.0685 0.3019 ( 2062 PWs) bands (ev): -6.7260 -6.7260 -6.7260 -6.7260 1.2621 1.2621 1.2650 1.2650 4.1404 4.1404 4.1505 4.1505 4.4208 4.4208 4.4268 4.4268 8.1253 8.1253 8.1296 8.1296 9.2424 9.2424 9.2533 9.2533 k = 0.0339 0.0587 0.3019 ( 2058 PWs) bands (ev): -6.7406 -6.7406 -6.7405 -6.7405 1.2626 1.2626 1.2651 1.2651 4.2336 4.2336 4.2427 4.2427 4.4512 4.4512 4.4563 4.4563 8.0540 8.0540 8.0581 8.0581 9.2532 9.2532 9.2626 9.2626 k = 0.0282 0.0489 0.3019 ( 2064 PWs) bands (ev): -6.7529 -6.7529 -6.7528 -6.7528 1.2627 1.2627 1.2647 1.2647 4.3177 4.3177 4.3257 4.3257 4.4772 4.4772 4.4815 4.4815 7.9871 7.9871 7.9908 7.9908 9.2629 9.2629 9.2708 9.2708 k = 0.0226 0.0391 0.3019 ( 2068 PWs) bands (ev): -6.7629 -6.7629 -6.7629 -6.7629 1.2625 1.2625 1.2641 1.2641 4.3905 4.3905 4.3972 4.3972 4.4990 4.4990 4.5024 4.5024 7.9273 7.9273 7.9305 7.9305 9.2712 9.2712 9.2775 9.2775 k = 0.0169 0.0294 0.3019 ( 2068 PWs) bands (ev): -6.7708 -6.7708 -6.7708 -6.7708 1.2623 1.2623 1.2635 1.2635 4.4494 4.4494 4.4547 4.4547 4.5169 4.5169 4.5194 4.5194 7.8774 7.8774 7.8799 7.8799 9.2777 9.2777 9.2822 9.2822 k = 0.0113 0.0196 0.3019 ( 2064 PWs) bands (ev): -6.7764 -6.7764 -6.7764 -6.7764 1.2621 1.2621 1.2629 1.2629 4.4915 4.4915 4.4951 4.4951 4.5319 4.5319 4.5333 4.5333 7.8397 7.8397 7.8415 7.8415 9.2813 9.2813 9.2840 9.2840 k = 0.0056 0.0098 0.3019 ( 2060 PWs) bands (ev): -6.7797 -6.7797 -6.7797 -6.7797 1.2620 1.2620 1.2624 1.2624 4.5146 4.5146 4.5162 4.5162 4.5446 4.5446 4.5449 4.5449 7.8165 7.8165 7.8174 7.8174 9.2815 9.2815 9.2823 9.2823 k = 0.0000 0.0000 0.3019 ( 2052 PWs) bands (ev): -6.7809 -6.7809 -6.7809 -6.7809 1.2621 1.2621 1.2621 1.2621 4.5216 4.5216 4.5216 4.5216 4.5501 4.5501 4.5501 4.5501 7.8089 7.8089 7.8089 7.8089 9.2808 9.2808 9.2808 9.2808 k = 0.5000 0.2887 0.3019 ( 2092 PWs) bands (ev): -4.8802 -4.8802 -4.8802 -4.8802 -1.6466 -1.6466 -1.6466 -1.6466 2.9701 2.9701 2.9701 2.9701 2.9957 2.9957 2.9957 2.9957 7.2762 7.2762 7.2762 7.2762 8.4414 8.4414 8.4414 8.4414 k = 0.5000 0.2887 0.2907 ( 2084 PWs) bands (ev): -4.9135 -4.9135 -4.8468 -4.8468 -1.6811 -1.6811 -1.6092 -1.6092 2.8916 2.8916 2.9453 2.9453 3.0281 3.0281 3.0605 3.0605 7.2414 7.2414 7.3081 7.3081 8.4441 8.4441 8.4551 8.4551 k = 0.5000 0.2887 0.2795 ( 2082 PWs) bands (ev): -4.9465 -4.9465 -4.8134 -4.8134 -1.7128 -1.7128 -1.5693 -1.5693 2.8021 2.8021 2.9015 2.9015 3.0752 3.0752 3.1279 3.1279 7.2071 7.2071 7.3340 7.3340 8.4605 8.4605 8.4871 8.4871 k = 0.5000 0.2887 0.2683 ( 2082 PWs) bands (ev): -4.9791 -4.9791 -4.7802 -4.7802 -1.7415 -1.7415 -1.5270 -1.5270 2.7068 2.7068 2.8593 2.8593 3.1217 3.1217 3.1873 3.1873 7.1769 7.1769 7.3517 7.3517 8.4880 8.4880 8.5387 8.5387 k = 0.5000 0.2887 0.2571 ( 2082 PWs) bands (ev): -5.0113 -5.0113 -4.7473 -4.7473 -1.7671 -1.7671 -1.4824 -1.4824 2.6074 2.6074 2.8185 2.8185 3.1683 3.1683 3.2370 3.2370 7.1536 7.1536 7.3604 7.3604 8.5246 8.5246 8.6098 8.6098 k = 0.5000 0.2887 0.2460 ( 2086 PWs) bands (ev): -5.0428 -5.0428 -4.7149 -4.7149 -1.7894 -1.7894 -1.4358 -1.4358 2.5048 2.5048 2.7790 2.7790 3.2150 3.2150 3.2759 3.2759 7.1397 7.1397 7.3604 7.3604 8.5685 8.5685 8.6992 8.6992 k = 0.5000 0.2887 0.2348 ( 2078 PWs) bands (ev): -5.0735 -5.0735 -4.6832 -4.6832 -1.8085 -1.8085 -1.3873 -1.3873 2.4000 2.4000 2.7408 2.7408 3.2611 3.2611 3.3041 3.3041 7.1371 7.1371 7.3529 7.3529 8.6182 8.6182 8.8050 8.8050 k = 0.5000 0.2887 0.2236 ( 2082 PWs) bands (ev): -5.1035 -5.1035 -4.6522 -4.6522 -1.8242 -1.8242 -1.3371 -1.3371 2.2937 2.2937 2.7040 2.7040 3.3022 3.3022 3.3255 3.3255 7.1468 7.1468 7.3395 7.3395 8.6725 8.6725 8.9249 8.9249 k = 0.5000 0.2887 0.2124 ( 2086 PWs) bands (ev): -5.1325 -5.1325 -4.6221 -4.6221 -1.8366 -1.8366 -1.2854 -1.2854 2.1868 2.1868 2.6687 2.6687 3.3168 3.3168 3.3618 3.3618 7.1695 7.1695 7.3217 7.3217 8.7305 8.7305 9.0567 9.0567 k = 0.5000 0.2887 0.2012 ( 2090 PWs) bands (ev): -5.1604 -5.1604 -4.5932 -4.5932 -1.8456 -1.8456 -1.2326 -1.2326 2.0797 2.0797 2.6349 2.6349 3.3111 3.3111 3.4068 3.4068 7.2051 7.2051 7.3008 7.3008 8.7914 8.7914 9.1985 9.1985 k = 0.5000 0.2887 0.1901 ( 2094 PWs) bands (ev): -5.1873 -5.1873 -4.5654 -4.5654 -1.8512 -1.8512 -1.1789 -1.1789 1.9734 1.9734 2.6027 2.6027 3.2940 3.2940 3.4525 3.4525 7.2533 7.2533 7.2782 7.2782 8.8546 8.8546 9.3485 9.3485 k = 0.5000 0.2887 0.1789 ( 2094 PWs) bands (ev): -5.2130 -5.2130 -4.5389 -4.5389 -1.8536 -1.8536 -1.1245 -1.1245 1.8682 1.8682 2.5720 2.5720 3.2673 3.2673 3.4978 3.4978 7.2539 7.2539 7.3138 7.3138 8.9195 8.9195 9.5053 9.5053 k = 0.5000 0.2887 0.1677 ( 2090 PWs) bands (ev): -5.2374 -5.2374 -4.5138 -4.5138 -1.8529 -1.8529 -1.0698 -1.0698 1.7649 1.7649 2.5431 2.5431 3.2326 3.2326 3.5423 3.5423 7.2298 7.2298 7.3848 7.3848 8.9856 8.9856 9.6676 9.6676 k = 0.5000 0.2887 0.1565 ( 2092 PWs) bands (ev): -5.2606 -5.2606 -4.4903 -4.4903 -1.8492 -1.8492 -1.0151 -1.0151 1.6639 1.6639 2.5158 2.5158 3.1911 3.1911 3.5856 3.5856 7.2057 7.2057 7.4653 7.4653 9.0523 9.0523 9.8343 9.8343 k = 0.5000 0.2887 0.1453 ( 2092 PWs) bands (ev): -5.2824 -5.2824 -4.4684 -4.4684 -1.8427 -1.8427 -0.9608 -0.9608 1.5659 1.5659 2.4903 2.4903 3.1446 3.1446 3.6275 3.6275 7.1822 7.1822 7.5541 7.5541 9.1193 9.1193 10.0042 10.0042 k = 0.5000 0.2887 0.1342 ( 2100 PWs) bands (ev): -5.3027 -5.3027 -4.4480 -4.4480 -1.8339 -1.8339 -0.9073 -0.9073 1.4715 1.4715 2.4665 2.4665 3.0943 3.0943 3.6678 3.6678 7.1596 7.1596 7.6497 7.6497 9.1862 9.1862 10.1762 10.1762 k = 0.5000 0.2887 0.1230 ( 2096 PWs) bands (ev): -5.3216 -5.3216 -4.4294 -4.4294 -1.8228 -1.8228 -0.8551 -0.8551 1.3811 1.3811 2.4445 2.4445 3.0417 3.0417 3.7062 3.7062 7.1382 7.1382 7.7505 7.7505 9.2525 9.2525 10.2692 10.2692 k = 0.5000 0.2887 0.1118 ( 2092 PWs) bands (ev): -5.3390 -5.3390 -4.4125 -4.4125 -1.8101 -1.8101 -0.8046 -0.8046 1.2955 1.2955 2.4244 2.4244 2.9883 2.9883 3.7424 3.7424 7.1182 7.1182 7.8550 7.8550 9.3181 9.3181 10.1927 10.1927 k = 0.5000 0.2887 0.1006 ( 2084 PWs) bands (ev): -5.3548 -5.3548 -4.3972 -4.3972 -1.7961 -1.7961 -0.7564 -0.7564 1.2152 1.2152 2.4061 2.4061 2.9352 2.9352 3.7761 3.7761 7.0997 7.0997 7.9616 7.9616 9.3826 9.3826 10.1223 10.1223 k = 0.5000 0.2887 0.0894 ( 2084 PWs) bands (ev): -5.3690 -5.3690 -4.3837 -4.3837 -1.7813 -1.7813 -0.7109 -0.7109 1.1409 1.1409 2.3896 2.3896 2.8838 2.8838 3.8072 3.8072 7.0829 7.0829 8.0683 8.0683 9.4459 9.4459 10.0582 10.0582 k = 0.5000 0.2887 0.0783 ( 2080 PWs) bands (ev): -5.3817 -5.3817 -4.3718 -4.3718 -1.7663 -1.7663 -0.6689 -0.6689 1.0733 1.0733 2.3751 2.3751 2.8353 2.8353 3.8353 3.8353 7.0679 7.0679 8.1732 8.1732 9.5079 9.5079 10.0009 10.0009 k = 0.5000 0.2887 0.0671 ( 2084 PWs) bands (ev): -5.3927 -5.3927 -4.3616 -4.3616 -1.7516 -1.7516 -0.6309 -0.6309 1.0128 1.0128 2.3624 2.3624 2.7906 2.7906 3.8602 3.8602 7.0547 7.0547 8.2739 8.2739 9.5690 9.5690 9.9505 9.9505 k = 0.5000 0.2887 0.0559 ( 2088 PWs) bands (ev): -5.4020 -5.4020 -4.3531 -4.3531 -1.7379 -1.7379 -0.5974 -0.5974 0.9604 0.9604 2.3517 2.3517 2.7509 2.7509 3.8816 3.8816 7.0435 7.0435 8.3677 8.3677 9.6292 9.6292 9.9075 9.9075 k = 0.5000 0.2887 0.0447 ( 2088 PWs) bands (ev): -5.4097 -5.4097 -4.3461 -4.3461 -1.7257 -1.7257 -0.5691 -0.5691 0.9164 0.9164 2.3429 2.3429 2.7170 2.7170 3.8995 3.8995 7.0342 7.0342 8.4516 8.4516 9.6888 9.6888 9.8720 9.8720 k = 0.5000 0.2887 0.0335 ( 2088 PWs) bands (ev): -5.4157 -5.4157 -4.3407 -4.3407 -1.7156 -1.7156 -0.5465 -0.5465 0.8816 0.8816 2.3361 2.3361 2.6898 2.6898 3.9136 3.9136 7.0270 7.0270 8.5220 8.5220 9.7470 9.7470 9.8442 9.8442 k = 0.5000 0.2887 0.0224 ( 2084 PWs) bands (ev): -5.4200 -5.4200 -4.3369 -4.3369 -1.7080 -1.7080 -0.5300 -0.5300 0.8563 0.8563 2.3312 2.3312 2.6699 2.6699 3.9238 3.9238 7.0218 7.0218 8.5756 8.5756 9.8008 9.8008 9.8250 9.8250 k = 0.5000 0.2887 0.0112 ( 2072 PWs) bands (ev): -5.4225 -5.4225 -4.3346 -4.3346 -1.7033 -1.7033 -0.5199 -0.5199 0.8410 0.8410 2.3283 2.3283 2.6578 2.6578 3.9299 3.9299 7.0187 7.0187 8.6094 8.6094 9.8116 9.8116 9.8451 9.8451 k = 0.5000 0.2887-0.0000 ( 2068 PWs) bands (ev): -5.4234 -5.4234 -4.3339 -4.3339 -1.7017 -1.7017 -0.5165 -0.5165 0.8359 0.8359 2.3273 2.3273 2.6537 2.6537 3.9320 3.9320 7.0177 7.0177 8.6209 8.6209 9.8078 9.8078 9.8622 9.8622 k = 0.3333 0.5774-0.0000 ( 2079 PWs) bands (ev): -4.6198 -4.6197 -4.6190 -4.6190 -0.9324 -0.9219 -0.9173 -0.9173 0.2510 0.2510 1.9449 1.9588 1.9588 1.9664 2.1305 2.1305 7.6950 7.6950 10.8811 10.8944 10.8944 10.8982 11.4142 11.4446 k = 0.3333 0.5774 0.0112 ( 2079 PWs) bands (ev): -4.6195 -4.6193 -4.6186 -4.6186 -0.9353 -0.9248 -0.9201 -0.9201 0.2521 0.2521 1.9497 1.9636 1.9636 1.9711 2.1280 2.1280 7.7000 7.7000 10.8571 10.8706 10.8706 10.8745 11.4261 11.4561 k = 0.3333 0.5774 0.0224 ( 2079 PWs) bands (ev): -4.6184 -4.6182 -4.6175 -4.6175 -0.9437 -0.9333 -0.9286 -0.9286 0.2554 0.2554 1.9640 1.9778 1.9778 1.9853 2.1203 2.1203 7.7150 7.7150 10.7913 10.8054 10.8054 10.8092 11.4561 11.4851 k = 0.3333 0.5774 0.0335 ( 2079 PWs) bands (ev): -4.6165 -4.6164 -4.6157 -4.6157 -0.9575 -0.9473 -0.9425 -0.9425 0.2608 0.2608 1.9876 2.0010 2.0010 2.0087 2.1076 2.1076 7.7398 7.7398 10.6957 10.7101 10.7101 10.7138 11.4941 11.5221 k = 0.3333 0.5774 0.0447 ( 2091 PWs) bands (ev): -4.6140 -4.6138 -4.6132 -4.6132 -0.9762 -0.9664 -0.9615 -0.9615 0.2685 0.2685 2.0201 2.0325 2.0325 2.0408 2.0906 2.0906 7.7743 7.7743 10.5798 10.5942 10.5942 10.5980 11.5329 11.5599 k = 0.3333 0.5774 0.0559 ( 2091 PWs) bands (ev): -4.6107 -4.6106 -4.6100 -4.6100 -0.9995 -0.9901 -0.9850 -0.9850 0.2783 0.2783 2.0596 2.0596 2.0609 2.0811 2.0816 2.0816 7.8183 7.8183 10.4500 10.4643 10.4643 10.4680 11.5693 11.5954 k = 0.3333 0.5774 0.0671 ( 2085 PWs) bands (ev): -4.6069 -4.6067 -4.6061 -4.6061 -1.0268 -1.0177 -1.0125 -1.0125 0.2902 0.2902 2.0380 2.0380 2.1093 2.1244 2.1244 2.1290 7.8716 7.8716 10.3106 10.3246 10.3246 10.3283 11.6022 11.6273 k = 0.3333 0.5774 0.0783 ( 2091 PWs) bands (ev): -4.6024 -4.6023 -4.6016 -4.6016 -1.0574 -1.0488 -1.0434 -1.0434 0.3043 0.3043 2.0074 2.0074 2.1646 2.1789 2.1789 2.1838 7.9336 7.9336 10.1645 10.1781 10.1781 10.1817 11.6314 11.6557 k = 0.3333 0.5774 0.0894 ( 2079 PWs) bands (ev): -4.5973 -4.5972 -4.5966 -4.5966 -1.0907 -1.0826 -1.0770 -1.0770 0.3206 0.3206 1.9725 1.9725 2.2261 2.2400 2.2400 2.2447 8.0043 8.0043 10.0140 10.0271 10.0271 10.0307 11.6574 11.6809 k = 0.3333 0.5774 0.1006 ( 2079 PWs) bands (ev): -4.5918 -4.5917 -4.5911 -4.5911 -1.1262 -1.1186 -1.1127 -1.1127 0.3389 0.3389 1.9340 1.9340 2.2929 2.3065 2.3065 2.3109 8.0832 8.0832 9.8609 9.8736 9.8736 9.8771 11.6807 11.7034 k = 0.3333 0.5774 0.1118 ( 2079 PWs) bands (ev): -4.5858 -4.5857 -4.5852 -4.5852 -1.1631 -1.1560 -1.1500 -1.1500 0.3594 0.3594 1.8923 1.8923 2.3643 2.3775 2.3775 2.3816 8.1698 8.1698 9.7067 9.7190 9.7190 9.7224 11.7017 11.7237 k = 0.3333 0.5774 0.1230 ( 2091 PWs) bands (ev): -4.5795 -4.5794 -4.5789 -4.5789 -1.2010 -1.1944 -1.1881 -1.1881 0.3819 0.3819 1.8478 1.8478 2.4393 2.4523 2.4523 2.4560 8.2638 8.2638 9.5529 9.5646 9.5646 9.5679 11.7210 11.7421 k = 0.3333 0.5774 0.1342 ( 2091 PWs) bands (ev): -4.5729 -4.5728 -4.5723 -4.5723 -1.2393 -1.2331 -1.2266 -1.2266 0.4065 0.4065 1.8008 1.8008 2.5172 2.5299 2.5299 2.5331 8.3649 8.3649 9.4005 9.4118 9.4118 9.4149 11.7388 11.7591 k = 0.3333 0.5774 0.1453 ( 2094 PWs) bands (ev): -4.5660 -4.5660 -4.5655 -4.5655 -1.2773 -1.2717 -1.2650 -1.2650 0.4332 0.4332 1.7517 1.7517 2.5971 2.6095 2.6095 2.6123 8.4726 8.4726 9.2506 9.2615 9.2615 9.2644 11.7554 11.7749 k = 0.3333 0.5774 0.1565 ( 2085 PWs) bands (ev): -4.5591 -4.5590 -4.5586 -4.5586 -1.3148 -1.3096 -1.3027 -1.3027 0.4618 0.4618 1.7008 1.7008 2.6781 2.6902 2.6902 2.6926 8.5866 8.5866 9.1044 9.1148 9.1148 9.1175 11.7711 11.7896 k = 0.3333 0.5774 0.1677 ( 2079 PWs) bands (ev): -4.5521 -4.5520 -4.5516 -4.5516 -1.3512 -1.3465 -1.3393 -1.3393 0.4924 0.4924 1.6484 1.6484 2.7594 2.7711 2.7711 2.7730 8.7064 8.7064 8.9627 8.9726 8.9726 8.9751 11.7858 11.8034 k = 0.3333 0.5774 0.1789 ( 2079 PWs) bands (ev): -4.5452 -4.5451 -4.5447 -4.5447 -1.3861 -1.3819 -1.3745 -1.3745 0.5250 0.5250 1.5949 1.5949 2.8399 2.8513 2.8513 2.8528 8.8265 8.8291 8.8291 8.8383 8.8387 8.8387 11.7998 11.8163 k = 0.3333 0.5774 0.1901 ( 2088 PWs) bands (ev): -4.5385 -4.5384 -4.5380 -4.5380 -1.4192 -1.4154 -1.4078 -1.4078 0.5595 0.5595 1.5405 1.5405 2.9188 2.9299 2.9299 2.9308 8.6969 8.7057 8.7057 8.7079 8.9623 8.9623 11.8129 11.8283 k = 0.3333 0.5774 0.2012 ( 2085 PWs) bands (ev): -4.5320 -4.5319 -4.5316 -4.5316 -1.4501 -1.4467 -1.4389 -1.4389 0.5958 0.5958 1.4854 1.4854 2.9951 3.0058 3.0058 3.0061 8.5750 8.5833 8.5833 8.5851 9.0976 9.0976 11.8251 11.8395 k = 0.3333 0.5774 0.2124 ( 2085 PWs) bands (ev): -4.5259 -4.5258 -4.5255 -4.5255 -1.4786 -1.4756 -1.4676 -1.4676 0.6339 0.6339 1.4300 1.4300 3.0676 3.0777 3.0779 3.0779 8.4617 8.4695 8.4695 8.4710 9.2373 9.2373 11.7643 11.7643 k = 0.3333 0.5774 0.2236 ( 2085 PWs) bands (ev): -4.5202 -4.5202 -4.5199 -4.5199 -1.5043 -1.5017 -1.4935 -1.4935 0.6738 0.6738 1.3745 1.3745 3.1353 3.1444 3.1452 3.1452 8.3582 8.3654 8.3654 8.3665 9.3812 9.3812 11.6118 11.6118 k = 0.3333 0.5774 0.2348 ( 2085 PWs) bands (ev): -4.5151 -4.5151 -4.5148 -4.5148 -1.5271 -1.5249 -1.5165 -1.5165 0.7154 0.7154 1.3190 1.3190 3.1972 3.2051 3.2065 3.2065 8.2655 8.2722 8.2722 8.2729 9.5289 9.5289 11.4548 11.4548 k = 0.3333 0.5774 0.2460 ( 2091 PWs) bands (ev): -4.5106 -4.5106 -4.5103 -4.5103 -1.5467 -1.5449 -1.5363 -1.5363 0.7587 0.7587 1.2638 1.2638 3.2520 3.2588 3.2608 3.2608 8.1849 8.1909 8.1909 8.1911 9.6799 9.6799 11.2945 11.2945 k = 0.3333 0.5774 0.2571 ( 2097 PWs) bands (ev): -4.5068 -4.5068 -4.5066 -4.5066 -1.5629 -1.5615 -1.5527 -1.5527 0.8035 0.8035 1.2091 1.2091 3.2988 3.3043 3.3070 3.3070 8.1172 8.1223 8.1226 8.1226 9.8341 9.8341 11.1319 11.1319 k = 0.3333 0.5774 0.2683 ( 2100 PWs) bands (ev): -4.5038 -4.5038 -4.5036 -4.5036 -1.5757 -1.5746 -1.5656 -1.5656 0.8497 0.8497 1.1550 1.1550 3.3365 3.3407 3.3442 3.3442 8.0636 8.0675 8.0683 8.0683 9.9911 9.9911 10.9679 10.9679 k = 0.3333 0.5774 0.2795 ( 2100 PWs) bands (ev): -4.5016 -4.5016 -4.5014 -4.5014 -1.5848 -1.5841 -1.5749 -1.5749 0.8974 0.8974 1.1017 1.1017 3.3643 3.3671 3.3713 3.3713 8.0249 8.0275 8.0289 8.0289 10.1504 10.1504 10.8033 10.8033 k = 0.3333 0.5774 0.2907 ( 2106 PWs) bands (ev): -4.5003 -4.5003 -4.5001 -4.5001 -1.5903 -1.5899 -1.5806 -1.5806 0.9461 0.9461 1.0496 1.0496 3.3816 3.3830 3.3879 3.3879 8.0016 8.0030 8.0050 8.0050 10.3116 10.3116 10.6387 10.6387 k = 0.3333 0.5774 0.3019 ( 2106 PWs) bands (ev): -4.4999 -4.4999 -4.4997 -4.4997 -1.5920 -1.5920 -1.5824 -1.5824 0.9878 0.9878 1.0067 1.0067 3.3878 3.3878 3.3935 3.3935 7.9942 7.9942 7.9969 7.9969 10.4692 10.4692 10.4800 10.4800 Writing output data file BP.save init_run : 2.26s CPU 11.78s WALL ( 1 calls) electrons : 142.69s CPU 146.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.38s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 142.66s CPU 146.54s WALL ( 1 calls) v_of_rho : 0.19s CPU 0.96s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.18s CPU 0.58s WALL ( 1 calls) newd : 0.23s CPU 0.39s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 370 calls) cegterg : 127.56s CPU 128.52s WALL ( 728 calls) Called by sum_band: Called by *egterg: h_psi : 64.14s CPU 69.22s WALL ( 12147 calls) s_psi : 1.91s CPU 3.15s WALL ( 12147 calls) g_psi : 0.11s CPU 0.19s WALL ( 11049 calls) cdiaghg : 41.27s CPU 39.06s WALL ( 11419 calls) cegterg:over : 11.64s CPU 9.52s WALL ( 11049 calls) cegterg:upda : 0.48s CPU 1.83s WALL ( 11049 calls) cegterg:last : 0.66s CPU 1.40s WALL ( 2222 calls) Called by h_psi: h_psi:vloc : 53.97s CPU 59.25s WALL ( 12147 calls) h_psi:vnl : 10.14s CPU 9.58s WALL ( 12147 calls) add_vuspsi : 0.88s CPU 2.39s WALL ( 12147 calls) General routines calbec : 9.22s CPU 7.07s WALL ( 12147 calls) fft : 0.27s CPU 1.54s WALL ( 19 calls) ffts : 0.00s CPU 0.01s WALL ( 4 calls) fftw : 51.31s CPU 55.61s WALL ( 651068 calls) interpolate : 0.05s CPU 0.06s WALL ( 4 calls) davcio : 0.01s CPU 1.10s WALL ( 740 calls) Parallel routines fft_scatter : 35.11s CPU 38.73s WALL ( 651091 calls) PWSCF : 2m50.08s CPU 3m59.66s WALL This run was terminated on: 2:41:51 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=