Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:30:52 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: ./GeI2.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 13 13 3 449 415 65 Max 14 14 4 460 433 74 Sum 649 625 187 21771 20209 3357 bravais-lattice index = 14 lattice parameter (alat) = 7.8046 a.u. unit-cell volume = 666.8887 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.804568 celldm(2)= 1.000000 celldm(3)= 1.619855 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 1.619855 ) 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 0.617339 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 323 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 2) = ( 0.0113636 0.0065608 -0.0000000), wk = 0.0030960 k( 3) = ( 0.0227273 0.0131216 -0.0000000), wk = 0.0030960 k( 4) = ( 0.0340909 0.0196824 -0.0000000), wk = 0.0030960 k( 5) = ( 0.0454546 0.0262432 -0.0000000), wk = 0.0030960 k( 6) = ( 0.0568182 0.0328040 -0.0000000), wk = 0.0030960 k( 7) = ( 0.0681818 0.0393648 -0.0000000), wk = 0.0030960 k( 8) = ( 0.0795455 0.0459256 -0.0000000), wk = 0.0030960 k( 9) = ( 0.0909091 0.0524864 -0.0000000), wk = 0.0030960 k( 10) = ( 0.1022727 0.0590472 -0.0000000), wk = 0.0030960 k( 11) = ( 0.1136364 0.0656080 -0.0000000), wk = 0.0030960 k( 12) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0030960 k( 13) = ( 0.1363636 0.0787296 -0.0000000), wk = 0.0030960 k( 14) = ( 0.1477273 0.0852904 -0.0000000), wk = 0.0030960 k( 15) = ( 0.1590909 0.0918512 -0.0000000), wk = 0.0030960 k( 16) = ( 0.1704546 0.0984120 -0.0000000), wk = 0.0030960 k( 17) = ( 0.1818182 0.1049728 -0.0000000), wk = 0.0030960 k( 18) = ( 0.1931818 0.1115336 -0.0000000), wk = 0.0030960 k( 19) = ( 0.2045454 0.1180944 -0.0000000), wk = 0.0030960 k( 20) = ( 0.2159091 0.1246552 -0.0000000), wk = 0.0030960 k( 21) = ( 0.2272727 0.1312160 -0.0000000), wk = 0.0030960 k( 22) = ( 0.2386364 0.1377768 -0.0000000), wk = 0.0030960 k( 23) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0030960 k( 24) = ( 0.2613636 0.1508984 -0.0000000), wk = 0.0030960 k( 25) = ( 0.2727273 0.1574592 -0.0000000), wk = 0.0030960 k( 26) = ( 0.2840909 0.1640200 -0.0000000), wk = 0.0030960 k( 27) = ( 0.2954545 0.1705808 -0.0000000), wk = 0.0030960 k( 28) = ( 0.3068182 0.1771416 -0.0000000), wk = 0.0030960 k( 29) = ( 0.3181818 0.1837024 -0.0000000), wk = 0.0030960 k( 30) = ( 0.3295455 0.1902632 -0.0000000), wk = 0.0030960 k( 31) = ( 0.3409091 0.1968240 -0.0000000), wk = 0.0030960 k( 32) = ( 0.3522727 0.2033848 -0.0000000), wk = 0.0030960 k( 33) = ( 0.3636364 0.2099456 -0.0000000), wk = 0.0030960 k( 34) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0030960 k( 35) = ( 0.3863636 0.2230672 -0.0000000), wk = 0.0030960 k( 36) = ( 0.3977273 0.2296279 -0.0000000), wk = 0.0030960 k( 37) = ( 0.4090909 0.2361887 -0.0000000), wk = 0.0030960 k( 38) = ( 0.4204545 0.2427495 -0.0000000), wk = 0.0030960 k( 39) = ( 0.4318182 0.2493103 -0.0000000), wk = 0.0030960 k( 40) = ( 0.4431818 0.2558711 -0.0000000), wk = 0.0030960 k( 41) = ( 0.4545455 0.2624319 -0.0000000), wk = 0.0030960 k( 42) = ( 0.4659091 0.2689927 -0.0000000), wk = 0.0030960 k( 43) = ( 0.4772727 0.2755535 -0.0000000), wk = 0.0030960 k( 44) = ( 0.4886364 0.2821143 -0.0000000), wk = 0.0030960 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030960 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030960 k( 47) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0030960 k( 48) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0030960 k( 49) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0030960 k( 50) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0030960 k( 51) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0030960 k( 52) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0030960 k( 53) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0030960 k( 54) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0030960 k( 55) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0030960 k( 56) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0030960 k( 57) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0030960 k( 58) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0030960 k( 59) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0030960 k( 60) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0030960 k( 61) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0030960 k( 62) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0030960 k( 63) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0030960 k( 64) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0030960 k( 65) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0030960 k( 66) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0030960 k( 67) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0030960 k( 68) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0030960 k( 69) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0030960 k( 70) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0030960 k( 71) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0030960 k( 72) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030960 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030960 k( 74) = ( 0.3267974 0.5660297 -0.0000000), wk = 0.0030960 k( 75) = ( 0.3202614 0.5547091 -0.0000000), wk = 0.0030960 k( 76) = ( 0.3137255 0.5433885 -0.0000000), wk = 0.0030960 k( 77) = ( 0.3071895 0.5320679 -0.0000000), wk = 0.0030960 k( 78) = ( 0.3006536 0.5207473 -0.0000000), wk = 0.0030960 k( 79) = ( 0.2941177 0.5094267 -0.0000000), wk = 0.0030960 k( 80) = ( 0.2875817 0.4981061 -0.0000000), wk = 0.0030960 k( 81) = ( 0.2810457 0.4867855 -0.0000000), wk = 0.0030960 k( 82) = ( 0.2745098 0.4754649 -0.0000000), wk = 0.0030960 k( 83) = ( 0.2679739 0.4641443 -0.0000000), wk = 0.0030960 k( 84) = ( 0.2614379 0.4528237 -0.0000000), wk = 0.0030960 k( 85) = ( 0.2549020 0.4415031 -0.0000000), wk = 0.0030960 k( 86) = ( 0.2483660 0.4301825 -0.0000000), wk = 0.0030960 k( 87) = ( 0.2418301 0.4188620 -0.0000000), wk = 0.0030960 k( 88) = ( 0.2352941 0.4075414 -0.0000000), wk = 0.0030960 k( 89) = ( 0.2287582 0.3962208 -0.0000000), wk = 0.0030960 k( 90) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0030960 k( 91) = ( 0.2156863 0.3735796 -0.0000000), wk = 0.0030960 k( 92) = ( 0.2091503 0.3622590 -0.0000000), wk = 0.0030960 k( 93) = ( 0.2026144 0.3509384 -0.0000000), wk = 0.0030960 k( 94) = ( 0.1960784 0.3396178 -0.0000000), wk = 0.0030960 k( 95) = ( 0.1895425 0.3282972 -0.0000000), wk = 0.0030960 k( 96) = ( 0.1830065 0.3169766 -0.0000000), wk = 0.0030960 k( 97) = ( 0.1764706 0.3056560 -0.0000000), wk = 0.0030960 k( 98) = ( 0.1699346 0.2943354 -0.0000000), wk = 0.0030960 k( 99) = ( 0.1633987 0.2830148 -0.0000000), wk = 0.0030960 k( 100) = ( 0.1568627 0.2716943 -0.0000000), wk = 0.0030960 k( 101) = ( 0.1503268 0.2603737 -0.0000000), wk = 0.0030960 k( 102) = ( 0.1437908 0.2490531 -0.0000000), wk = 0.0030960 k( 103) = ( 0.1372549 0.2377325 -0.0000000), wk = 0.0030960 k( 104) = ( 0.1307190 0.2264119 -0.0000000), wk = 0.0030960 k( 105) = ( 0.1241830 0.2150913 -0.0000000), wk = 0.0030960 k( 106) = ( 0.1176471 0.2037707 -0.0000000), wk = 0.0030960 k( 107) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0030960 k( 108) = ( 0.1045752 0.1811295 -0.0000000), wk = 0.0030960 k( 109) = ( 0.0980392 0.1698089 -0.0000000), wk = 0.0030960 k( 110) = ( 0.0915033 0.1584883 -0.0000000), wk = 0.0030960 k( 111) = ( 0.0849673 0.1471677 -0.0000000), wk = 0.0030960 k( 112) = ( 0.0784314 0.1358471 -0.0000000), wk = 0.0030960 k( 113) = ( 0.0718954 0.1245265 -0.0000000), wk = 0.0030960 k( 114) = ( 0.0653595 0.1132059 -0.0000000), wk = 0.0030960 k( 115) = ( 0.0588235 0.1018853 -0.0000000), wk = 0.0030960 k( 116) = ( 0.0522876 0.0905647 -0.0000000), wk = 0.0030960 k( 117) = ( 0.0457516 0.0792441 -0.0000000), wk = 0.0030960 k( 118) = ( 0.0392157 0.0679236 -0.0000000), wk = 0.0030960 k( 119) = ( 0.0326797 0.0566030 -0.0000000), wk = 0.0030960 k( 120) = ( 0.0261438 0.0452824 -0.0000000), wk = 0.0030960 k( 121) = ( 0.0196078 0.0339618 -0.0000000), wk = 0.0030960 k( 122) = ( 0.0130719 0.0226412 -0.0000000), wk = 0.0030960 k( 123) = ( 0.0065359 0.0113206 -0.0000000), wk = 0.0030960 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 126) = ( 0.0000000 0.0000000 0.0128612), wk = 0.0030960 k( 127) = ( 0.0000000 0.0000000 0.0257225), wk = 0.0030960 k( 128) = ( 0.0000000 0.0000000 0.0385837), wk = 0.0030960 k( 129) = ( 0.0000000 0.0000000 0.0514449), wk = 0.0030960 k( 130) = ( 0.0000000 0.0000000 0.0643062), wk = 0.0030960 k( 131) = ( 0.0000000 0.0000000 0.0771674), wk = 0.0030960 k( 132) = ( 0.0000000 0.0000000 0.0900286), wk = 0.0030960 k( 133) = ( 0.0000000 0.0000000 0.1028899), wk = 0.0030960 k( 134) = ( 0.0000000 0.0000000 0.1157511), wk = 0.0030960 k( 135) = ( 0.0000000 0.0000000 0.1286124), wk = 0.0030960 k( 136) = ( 0.0000000 0.0000000 0.1414736), wk = 0.0030960 k( 137) = ( 0.0000000 0.0000000 0.1543348), wk = 0.0030960 k( 138) = ( 0.0000000 0.0000000 0.1671961), wk = 0.0030960 k( 139) = ( 0.0000000 0.0000000 0.1800573), wk = 0.0030960 k( 140) = ( 0.0000000 0.0000000 0.1929185), wk = 0.0030960 k( 141) = ( 0.0000000 0.0000000 0.2057798), wk = 0.0030960 k( 142) = ( 0.0000000 0.0000000 0.2186410), wk = 0.0030960 k( 143) = ( 0.0000000 0.0000000 0.2315022), wk = 0.0030960 k( 144) = ( 0.0000000 0.0000000 0.2443635), wk = 0.0030960 k( 145) = ( 0.0000000 0.0000000 0.2572247), wk = 0.0030960 k( 146) = ( 0.0000000 0.0000000 0.2700859), wk = 0.0030960 k( 147) = ( 0.0000000 0.0000000 0.2829472), wk = 0.0030960 k( 148) = ( 0.0000000 0.0000000 0.2958084), wk = 0.0030960 k( 149) = ( 0.0000000 0.0000000 0.3086697), wk = 0.0030960 k( 150) = ( 0.0000000 0.0000000 0.3086697), wk = 0.0030960 k( 151) = ( 0.0113636 0.0065608 0.3086697), wk = 0.0030960 k( 152) = ( 0.0227273 0.0131216 0.3086697), wk = 0.0030960 k( 153) = ( 0.0340909 0.0196824 0.3086697), wk = 0.0030960 k( 154) = ( 0.0454546 0.0262432 0.3086697), wk = 0.0030960 k( 155) = ( 0.0568182 0.0328040 0.3086697), wk = 0.0030960 k( 156) = ( 0.0681818 0.0393648 0.3086697), wk = 0.0030960 k( 157) = ( 0.0795455 0.0459256 0.3086697), wk = 0.0030960 k( 158) = ( 0.0909091 0.0524864 0.3086697), wk = 0.0030960 k( 159) = ( 0.1022727 0.0590472 0.3086697), wk = 0.0030960 k( 160) = ( 0.1136364 0.0656080 0.3086697), wk = 0.0030960 k( 161) = ( 0.1250000 0.0721688 0.3086697), wk = 0.0030960 k( 162) = ( 0.1363636 0.0787296 0.3086697), wk = 0.0030960 k( 163) = ( 0.1477273 0.0852904 0.3086697), wk = 0.0030960 k( 164) = ( 0.1590909 0.0918512 0.3086697), wk = 0.0030960 k( 165) = ( 0.1704546 0.0984120 0.3086697), wk = 0.0030960 k( 166) = ( 0.1818182 0.1049728 0.3086697), wk = 0.0030960 k( 167) = ( 0.1931818 0.1115336 0.3086697), wk = 0.0030960 k( 168) = ( 0.2045454 0.1180944 0.3086697), wk = 0.0030960 k( 169) = ( 0.2159091 0.1246552 0.3086697), wk = 0.0030960 k( 170) = ( 0.2272727 0.1312160 0.3086697), wk = 0.0030960 k( 171) = ( 0.2386364 0.1377768 0.3086697), wk = 0.0030960 k( 172) = ( 0.2500000 0.1443376 0.3086697), wk = 0.0030960 k( 173) = ( 0.2613636 0.1508984 0.3086697), wk = 0.0030960 k( 174) = ( 0.2727273 0.1574592 0.3086697), wk = 0.0030960 k( 175) = ( 0.2840909 0.1640200 0.3086697), wk = 0.0030960 k( 176) = ( 0.2954545 0.1705808 0.3086697), wk = 0.0030960 k( 177) = ( 0.3068182 0.1771416 0.3086697), wk = 0.0030960 k( 178) = ( 0.3181818 0.1837024 0.3086697), wk = 0.0030960 k( 179) = ( 0.3295455 0.1902632 0.3086697), wk = 0.0030960 k( 180) = ( 0.3409091 0.1968240 0.3086697), wk = 0.0030960 k( 181) = ( 0.3522727 0.2033848 0.3086697), wk = 0.0030960 k( 182) = ( 0.3636364 0.2099456 0.3086697), wk = 0.0030960 k( 183) = ( 0.3750000 0.2165064 0.3086697), wk = 0.0030960 k( 184) = ( 0.3863636 0.2230672 0.3086697), wk = 0.0030960 k( 185) = ( 0.3977273 0.2296279 0.3086697), wk = 0.0030960 k( 186) = ( 0.4090909 0.2361887 0.3086697), wk = 0.0030960 k( 187) = ( 0.4204545 0.2427495 0.3086697), wk = 0.0030960 k( 188) = ( 0.4318182 0.2493103 0.3086697), wk = 0.0030960 k( 189) = ( 0.4431818 0.2558711 0.3086697), wk = 0.0030960 k( 190) = ( 0.4545455 0.2624319 0.3086697), wk = 0.0030960 k( 191) = ( 0.4659091 0.2689927 0.3086697), wk = 0.0030960 k( 192) = ( 0.4772727 0.2755535 0.3086697), wk = 0.0030960 k( 193) = ( 0.4886364 0.2821143 0.3086697), wk = 0.0030960 k( 194) = ( 0.5000000 0.2886751 0.3086697), wk = 0.0030960 k( 195) = ( 0.5000000 0.2886751 0.3086697), wk = 0.0030960 k( 196) = ( 0.4935897 0.2997780 0.3086697), wk = 0.0030960 k( 197) = ( 0.4871795 0.3108809 0.3086697), wk = 0.0030960 k( 198) = ( 0.4807692 0.3219838 0.3086697), wk = 0.0030960 k( 199) = ( 0.4743590 0.3330867 0.3086697), wk = 0.0030960 k( 200) = ( 0.4679487 0.3441896 0.3086697), wk = 0.0030960 k( 201) = ( 0.4615385 0.3552925 0.3086697), wk = 0.0030960 k( 202) = ( 0.4551282 0.3663954 0.3086697), wk = 0.0030960 k( 203) = ( 0.4487179 0.3774983 0.3086697), wk = 0.0030960 k( 204) = ( 0.4423077 0.3886011 0.3086697), wk = 0.0030960 k( 205) = ( 0.4358974 0.3997040 0.3086697), wk = 0.0030960 k( 206) = ( 0.4294872 0.4108069 0.3086697), wk = 0.0030960 k( 207) = ( 0.4230769 0.4219098 0.3086697), wk = 0.0030960 k( 208) = ( 0.4166667 0.4330127 0.3086697), wk = 0.0030960 k( 209) = ( 0.4102564 0.4441156 0.3086697), wk = 0.0030960 k( 210) = ( 0.4038462 0.4552185 0.3086697), wk = 0.0030960 k( 211) = ( 0.3974359 0.4663214 0.3086697), wk = 0.0030960 k( 212) = ( 0.3910256 0.4774243 0.3086697), wk = 0.0030960 k( 213) = ( 0.3846154 0.4885271 0.3086697), wk = 0.0030960 k( 214) = ( 0.3782051 0.4996300 0.3086697), wk = 0.0030960 k( 215) = ( 0.3717949 0.5107329 0.3086697), wk = 0.0030960 k( 216) = ( 0.3653846 0.5218358 0.3086697), wk = 0.0030960 k( 217) = ( 0.3589744 0.5329387 0.3086697), wk = 0.0030960 k( 218) = ( 0.3525641 0.5440416 0.3086697), wk = 0.0030960 k( 219) = ( 0.3461538 0.5551445 0.3086697), wk = 0.0030960 k( 220) = ( 0.3397436 0.5662474 0.3086697), wk = 0.0030960 k( 221) = ( 0.3333333 0.5773503 0.3086697), wk = 0.0030960 k( 222) = ( 0.3333333 0.5773503 0.3086697), wk = 0.0030960 k( 223) = ( 0.3267974 0.5660297 0.3086697), wk = 0.0030960 k( 224) = ( 0.3202614 0.5547091 0.3086697), wk = 0.0030960 k( 225) = ( 0.3137255 0.5433885 0.3086697), wk = 0.0030960 k( 226) = ( 0.3071895 0.5320679 0.3086697), wk = 0.0030960 k( 227) = ( 0.3006536 0.5207473 0.3086697), wk = 0.0030960 k( 228) = ( 0.2941177 0.5094267 0.3086697), wk = 0.0030960 k( 229) = ( 0.2875817 0.4981061 0.3086697), wk = 0.0030960 k( 230) = ( 0.2810457 0.4867855 0.3086697), wk = 0.0030960 k( 231) = ( 0.2745098 0.4754649 0.3086697), wk = 0.0030960 k( 232) = ( 0.2679739 0.4641443 0.3086697), wk = 0.0030960 k( 233) = ( 0.2614379 0.4528237 0.3086697), wk = 0.0030960 k( 234) = ( 0.2549020 0.4415031 0.3086697), wk = 0.0030960 k( 235) = ( 0.2483660 0.4301825 0.3086697), wk = 0.0030960 k( 236) = ( 0.2418301 0.4188620 0.3086697), wk = 0.0030960 k( 237) = ( 0.2352941 0.4075414 0.3086697), wk = 0.0030960 k( 238) = ( 0.2287582 0.3962208 0.3086697), wk = 0.0030960 k( 239) = ( 0.2222222 0.3849002 0.3086697), wk = 0.0030960 k( 240) = ( 0.2156863 0.3735796 0.3086697), wk = 0.0030960 k( 241) = ( 0.2091503 0.3622590 0.3086697), wk = 0.0030960 k( 242) = ( 0.2026144 0.3509384 0.3086697), wk = 0.0030960 k( 243) = ( 0.1960784 0.3396178 0.3086697), wk = 0.0030960 k( 244) = ( 0.1895425 0.3282972 0.3086697), wk = 0.0030960 k( 245) = ( 0.1830065 0.3169766 0.3086697), wk = 0.0030960 k( 246) = ( 0.1764706 0.3056560 0.3086697), wk = 0.0030960 k( 247) = ( 0.1699346 0.2943354 0.3086697), wk = 0.0030960 k( 248) = ( 0.1633987 0.2830148 0.3086697), wk = 0.0030960 k( 249) = ( 0.1568627 0.2716943 0.3086697), wk = 0.0030960 k( 250) = ( 0.1503268 0.2603737 0.3086697), wk = 0.0030960 k( 251) = ( 0.1437908 0.2490531 0.3086697), wk = 0.0030960 k( 252) = ( 0.1372549 0.2377325 0.3086697), wk = 0.0030960 k( 253) = ( 0.1307190 0.2264119 0.3086697), wk = 0.0030960 k( 254) = ( 0.1241830 0.2150913 0.3086697), wk = 0.0030960 k( 255) = ( 0.1176471 0.2037707 0.3086697), wk = 0.0030960 k( 256) = ( 0.1111111 0.1924501 0.3086697), wk = 0.0030960 k( 257) = ( 0.1045752 0.1811295 0.3086697), wk = 0.0030960 k( 258) = ( 0.0980392 0.1698089 0.3086697), wk = 0.0030960 k( 259) = ( 0.0915033 0.1584883 0.3086697), wk = 0.0030960 k( 260) = ( 0.0849673 0.1471677 0.3086697), wk = 0.0030960 k( 261) = ( 0.0784314 0.1358471 0.3086697), wk = 0.0030960 k( 262) = ( 0.0718954 0.1245265 0.3086697), wk = 0.0030960 k( 263) = ( 0.0653595 0.1132059 0.3086697), wk = 0.0030960 k( 264) = ( 0.0588235 0.1018853 0.3086697), wk = 0.0030960 k( 265) = ( 0.0522876 0.0905647 0.3086697), wk = 0.0030960 k( 266) = ( 0.0457516 0.0792441 0.3086697), wk = 0.0030960 k( 267) = ( 0.0392157 0.0679236 0.3086697), wk = 0.0030960 k( 268) = ( 0.0326797 0.0566030 0.3086697), wk = 0.0030960 k( 269) = ( 0.0261438 0.0452824 0.3086697), wk = 0.0030960 k( 270) = ( 0.0196078 0.0339618 0.3086697), wk = 0.0030960 k( 271) = ( 0.0130719 0.0226412 0.3086697), wk = 0.0030960 k( 272) = ( 0.0065359 0.0113206 0.3086697), wk = 0.0030960 k( 273) = ( 0.0000000 0.0000000 0.3086697), wk = 0.0030960 k( 274) = ( 0.5000000 0.2886751 0.3086697), wk = 0.0030960 k( 275) = ( 0.5000000 0.2886751 0.2958084), wk = 0.0030960 k( 276) = ( 0.5000000 0.2886751 0.2829472), wk = 0.0030960 k( 277) = ( 0.5000000 0.2886751 0.2700859), wk = 0.0030960 k( 278) = ( 0.5000000 0.2886751 0.2572247), wk = 0.0030960 k( 279) = ( 0.5000000 0.2886751 0.2443635), wk = 0.0030960 k( 280) = ( 0.5000000 0.2886751 0.2315022), wk = 0.0030960 k( 281) = ( 0.5000000 0.2886751 0.2186410), wk = 0.0030960 k( 282) = ( 0.5000000 0.2886751 0.2057798), wk = 0.0030960 k( 283) = ( 0.5000000 0.2886751 0.1929185), wk = 0.0030960 k( 284) = ( 0.5000000 0.2886751 0.1800573), wk = 0.0030960 k( 285) = ( 0.5000000 0.2886751 0.1671961), wk = 0.0030960 k( 286) = ( 0.5000000 0.2886751 0.1543348), wk = 0.0030960 k( 287) = ( 0.5000000 0.2886751 0.1414736), wk = 0.0030960 k( 288) = ( 0.5000000 0.2886751 0.1286124), wk = 0.0030960 k( 289) = ( 0.5000000 0.2886751 0.1157511), wk = 0.0030960 k( 290) = ( 0.5000000 0.2886751 0.1028899), wk = 0.0030960 k( 291) = ( 0.5000000 0.2886751 0.0900286), wk = 0.0030960 k( 292) = ( 0.5000000 0.2886751 0.0771674), wk = 0.0030960 k( 293) = ( 0.5000000 0.2886751 0.0643062), wk = 0.0030960 k( 294) = ( 0.5000000 0.2886751 0.0514449), wk = 0.0030960 k( 295) = ( 0.5000000 0.2886751 0.0385837), wk = 0.0030960 k( 296) = ( 0.5000000 0.2886751 0.0257225), wk = 0.0030960 k( 297) = ( 0.5000000 0.2886751 0.0128612), wk = 0.0030960 k( 298) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030960 k( 299) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030960 k( 300) = ( 0.3333333 0.5773503 0.0128612), wk = 0.0030960 k( 301) = ( 0.3333333 0.5773503 0.0257225), wk = 0.0030960 k( 302) = ( 0.3333333 0.5773503 0.0385837), wk = 0.0030960 k( 303) = ( 0.3333333 0.5773503 0.0514449), wk = 0.0030960 k( 304) = ( 0.3333333 0.5773503 0.0643062), wk = 0.0030960 k( 305) = ( 0.3333333 0.5773503 0.0771674), wk = 0.0030960 k( 306) = ( 0.3333333 0.5773503 0.0900286), wk = 0.0030960 k( 307) = ( 0.3333333 0.5773503 0.1028899), wk = 0.0030960 k( 308) = ( 0.3333333 0.5773503 0.1157511), wk = 0.0030960 k( 309) = ( 0.3333333 0.5773503 0.1286124), wk = 0.0030960 k( 310) = ( 0.3333333 0.5773503 0.1414736), wk = 0.0030960 k( 311) = ( 0.3333333 0.5773503 0.1543348), wk = 0.0030960 k( 312) = ( 0.3333333 0.5773503 0.1671961), wk = 0.0030960 k( 313) = ( 0.3333333 0.5773503 0.1800573), wk = 0.0030960 k( 314) = ( 0.3333333 0.5773503 0.1929185), wk = 0.0030960 k( 315) = ( 0.3333333 0.5773503 0.2057798), wk = 0.0030960 k( 316) = ( 0.3333333 0.5773503 0.2186410), wk = 0.0030960 k( 317) = ( 0.3333333 0.5773503 0.2315022), wk = 0.0030960 k( 318) = ( 0.3333333 0.5773503 0.2443635), wk = 0.0030960 k( 319) = ( 0.3333333 0.5773503 0.2572247), wk = 0.0030960 k( 320) = ( 0.3333333 0.5773503 0.2700859), wk = 0.0030960 k( 321) = ( 0.3333333 0.5773503 0.2829472), wk = 0.0030960 k( 322) = ( 0.3333333 0.5773503 0.2958084), wk = 0.0030960 k( 323) = ( 0.3333333 0.5773503 0.3086697), wk = 0.0030960 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 2) = ( 0.0113636 0.0000000 0.0000000), wk = 0.0030960 k( 3) = ( 0.0227273 0.0000000 0.0000000), wk = 0.0030960 k( 4) = ( 0.0340909 0.0000000 0.0000000), wk = 0.0030960 k( 5) = ( 0.0454546 0.0000000 0.0000000), wk = 0.0030960 k( 6) = ( 0.0568182 0.0000000 0.0000000), wk = 0.0030960 k( 7) = ( 0.0681818 0.0000000 0.0000000), wk = 0.0030960 k( 8) = ( 0.0795455 0.0000000 0.0000000), wk = 0.0030960 k( 9) = ( 0.0909091 0.0000000 0.0000000), wk = 0.0030960 k( 10) = ( 0.1022727 0.0000000 0.0000000), wk = 0.0030960 k( 11) = ( 0.1136364 0.0000000 0.0000000), wk = 0.0030960 k( 12) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0030960 k( 13) = ( 0.1363636 0.0000000 0.0000000), wk = 0.0030960 k( 14) = ( 0.1477273 -0.0000000 0.0000000), wk = 0.0030960 k( 15) = ( 0.1590909 0.0000000 0.0000000), wk = 0.0030960 k( 16) = ( 0.1704546 0.0000000 0.0000000), wk = 0.0030960 k( 17) = ( 0.1818182 0.0000000 0.0000000), wk = 0.0030960 k( 18) = ( 0.1931818 0.0000000 -0.0000000), wk = 0.0030960 k( 19) = ( 0.2045454 0.0000000 0.0000000), wk = 0.0030960 k( 20) = ( 0.2159091 -0.0000000 0.0000000), wk = 0.0030960 k( 21) = ( 0.2272727 0.0000000 0.0000000), wk = 0.0030960 k( 22) = ( 0.2386364 0.0000000 -0.0000000), wk = 0.0030960 k( 23) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0030960 k( 24) = ( 0.2613636 0.0000000 0.0000000), wk = 0.0030960 k( 25) = ( 0.2727273 0.0000000 0.0000000), wk = 0.0030960 k( 26) = ( 0.2840909 0.0000000 0.0000000), wk = 0.0030960 k( 27) = ( 0.2954545 0.0000000 0.0000000), wk = 0.0030960 k( 28) = ( 0.3068182 0.0000000 -0.0000000), wk = 0.0030960 k( 29) = ( 0.3181818 0.0000000 0.0000000), wk = 0.0030960 k( 30) = ( 0.3295455 0.0000000 0.0000000), wk = 0.0030960 k( 31) = ( 0.3409091 0.0000000 -0.0000000), wk = 0.0030960 k( 32) = ( 0.3522727 0.0000000 0.0000000), wk = 0.0030960 k( 33) = ( 0.3636364 0.0000000 0.0000000), wk = 0.0030960 k( 34) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0030960 k( 35) = ( 0.3863636 0.0000000 -0.0000000), wk = 0.0030960 k( 36) = ( 0.3977273 0.0000000 0.0000000), wk = 0.0030960 k( 37) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0030960 k( 38) = ( 0.4204545 -0.0000000 0.0000000), wk = 0.0030960 k( 39) = ( 0.4318182 -0.0000000 0.0000000), wk = 0.0030960 k( 40) = ( 0.4431818 0.0000000 0.0000000), wk = 0.0030960 k( 41) = ( 0.4545455 0.0000000 0.0000000), wk = 0.0030960 k( 42) = ( 0.4659091 0.0000000 0.0000000), wk = 0.0030960 k( 43) = ( 0.4772727 0.0000000 0.0000000), wk = 0.0030960 k( 44) = ( 0.4886364 0.0000000 0.0000000), wk = 0.0030960 k( 45) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030960 k( 46) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030960 k( 47) = ( 0.4935897 0.0128205 0.0000000), wk = 0.0030960 k( 48) = ( 0.4871795 0.0256410 0.0000000), wk = 0.0030960 k( 49) = ( 0.4807692 0.0384615 0.0000000), wk = 0.0030960 k( 50) = ( 0.4743590 0.0512820 -0.0000000), wk = 0.0030960 k( 51) = ( 0.4679487 0.0641026 0.0000000), wk = 0.0030960 k( 52) = ( 0.4615385 0.0769231 0.0000000), wk = 0.0030960 k( 53) = ( 0.4551282 0.0897436 0.0000000), wk = 0.0030960 k( 54) = ( 0.4487179 0.1025641 0.0000000), wk = 0.0030960 k( 55) = ( 0.4423077 0.1153846 0.0000000), wk = 0.0030960 k( 56) = ( 0.4358974 0.1282051 0.0000000), wk = 0.0030960 k( 57) = ( 0.4294872 0.1410256 -0.0000000), wk = 0.0030960 k( 58) = ( 0.4230769 0.1538461 0.0000000), wk = 0.0030960 k( 59) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0030960 k( 60) = ( 0.4102564 0.1794872 -0.0000000), wk = 0.0030960 k( 61) = ( 0.4038462 0.1923077 0.0000000), wk = 0.0030960 k( 62) = ( 0.3974359 0.2051282 0.0000000), wk = 0.0030960 k( 63) = ( 0.3910256 0.2179487 0.0000000), wk = 0.0030960 k( 64) = ( 0.3846154 0.2307692 -0.0000000), wk = 0.0030960 k( 65) = ( 0.3782051 0.2435897 0.0000000), wk = 0.0030960 k( 66) = ( 0.3717949 0.2564103 -0.0000000), wk = 0.0030960 k( 67) = ( 0.3653846 0.2692308 0.0000000), wk = 0.0030960 k( 68) = ( 0.3589744 0.2820513 -0.0000000), wk = 0.0030960 k( 69) = ( 0.3525641 0.2948718 0.0000000), wk = 0.0030960 k( 70) = ( 0.3461538 0.3076923 0.0000000), wk = 0.0030960 k( 71) = ( 0.3397436 0.3205128 -0.0000000), wk = 0.0030960 k( 72) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030960 k( 73) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030960 k( 74) = ( 0.3267974 0.3267974 0.0000000), wk = 0.0030960 k( 75) = ( 0.3202614 0.3202614 -0.0000000), wk = 0.0030960 k( 76) = ( 0.3137255 0.3137255 -0.0000000), wk = 0.0030960 k( 77) = ( 0.3071895 0.3071895 0.0000000), wk = 0.0030960 k( 78) = ( 0.3006536 0.3006536 0.0000000), wk = 0.0030960 k( 79) = ( 0.2941177 0.2941177 0.0000000), wk = 0.0030960 k( 80) = ( 0.2875817 0.2875817 0.0000000), wk = 0.0030960 k( 81) = ( 0.2810457 0.2810457 0.0000000), wk = 0.0030960 k( 82) = ( 0.2745098 0.2745098 0.0000000), wk = 0.0030960 k( 83) = ( 0.2679739 0.2679739 0.0000000), wk = 0.0030960 k( 84) = ( 0.2614379 0.2614379 -0.0000000), wk = 0.0030960 k( 85) = ( 0.2549020 0.2549020 0.0000000), wk = 0.0030960 k( 86) = ( 0.2483660 0.2483660 0.0000000), wk = 0.0030960 k( 87) = ( 0.2418301 0.2418301 0.0000000), wk = 0.0030960 k( 88) = ( 0.2352941 0.2352941 -0.0000000), wk = 0.0030960 k( 89) = ( 0.2287582 0.2287582 0.0000000), wk = 0.0030960 k( 90) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0030960 k( 91) = ( 0.2156863 0.2156863 -0.0000000), wk = 0.0030960 k( 92) = ( 0.2091503 0.2091503 0.0000000), wk = 0.0030960 k( 93) = ( 0.2026144 0.2026144 -0.0000000), wk = 0.0030960 k( 94) = ( 0.1960784 0.1960784 0.0000000), wk = 0.0030960 k( 95) = ( 0.1895425 0.1895425 0.0000000), wk = 0.0030960 k( 96) = ( 0.1830065 0.1830065 0.0000000), wk = 0.0030960 k( 97) = ( 0.1764706 0.1764706 0.0000000), wk = 0.0030960 k( 98) = ( 0.1699346 0.1699346 -0.0000000), wk = 0.0030960 k( 99) = ( 0.1633987 0.1633987 -0.0000000), wk = 0.0030960 k( 100) = ( 0.1568627 0.1568627 -0.0000000), wk = 0.0030960 k( 101) = ( 0.1503268 0.1503268 0.0000000), wk = 0.0030960 k( 102) = ( 0.1437908 0.1437909 0.0000000), wk = 0.0030960 k( 103) = ( 0.1372549 0.1372549 0.0000000), wk = 0.0030960 k( 104) = ( 0.1307190 0.1307190 0.0000000), wk = 0.0030960 k( 105) = ( 0.1241830 0.1241830 0.0000000), wk = 0.0030960 k( 106) = ( 0.1176471 0.1176471 -0.0000000), wk = 0.0030960 k( 107) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0030960 k( 108) = ( 0.1045752 0.1045752 0.0000000), wk = 0.0030960 k( 109) = ( 0.0980392 0.0980392 0.0000000), wk = 0.0030960 k( 110) = ( 0.0915033 0.0915033 0.0000000), wk = 0.0030960 k( 111) = ( 0.0849673 0.0849673 -0.0000000), wk = 0.0030960 k( 112) = ( 0.0784314 0.0784314 -0.0000000), wk = 0.0030960 k( 113) = ( 0.0718954 0.0718954 0.0000000), wk = 0.0030960 k( 114) = ( 0.0653595 0.0653595 -0.0000000), wk = 0.0030960 k( 115) = ( 0.0588235 0.0588235 -0.0000000), wk = 0.0030960 k( 116) = ( 0.0522876 0.0522876 0.0000000), wk = 0.0030960 k( 117) = ( 0.0457516 0.0457516 0.0000000), wk = 0.0030960 k( 118) = ( 0.0392157 0.0392157 0.0000000), wk = 0.0030960 k( 119) = ( 0.0326797 0.0326797 -0.0000000), wk = 0.0030960 k( 120) = ( 0.0261438 0.0261438 0.0000000), wk = 0.0030960 k( 121) = ( 0.0196078 0.0196078 0.0000000), wk = 0.0030960 k( 122) = ( 0.0130719 0.0130719 -0.0000000), wk = 0.0030960 k( 123) = ( 0.0065359 0.0065359 -0.0000000), wk = 0.0030960 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 126) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0030960 k( 127) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0030960 k( 128) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0030960 k( 129) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030960 k( 130) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0030960 k( 131) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030960 k( 132) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0030960 k( 133) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030960 k( 134) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0030960 k( 135) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0030960 k( 136) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0030960 k( 137) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030960 k( 138) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0030960 k( 139) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0030960 k( 140) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0030960 k( 141) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030960 k( 142) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0030960 k( 143) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030960 k( 144) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0030960 k( 145) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030960 k( 146) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0030960 k( 147) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0030960 k( 148) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0030960 k( 149) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030960 k( 150) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030960 k( 151) = ( 0.0113636 0.0000000 0.5000000), wk = 0.0030960 k( 152) = ( 0.0227273 0.0000000 0.5000000), wk = 0.0030960 k( 153) = ( 0.0340909 0.0000000 0.5000000), wk = 0.0030960 k( 154) = ( 0.0454546 0.0000000 0.5000000), wk = 0.0030960 k( 155) = ( 0.0568182 0.0000000 0.5000000), wk = 0.0030960 k( 156) = ( 0.0681818 0.0000000 0.5000000), wk = 0.0030960 k( 157) = ( 0.0795455 0.0000000 0.5000000), wk = 0.0030960 k( 158) = ( 0.0909091 0.0000000 0.5000000), wk = 0.0030960 k( 159) = ( 0.1022727 0.0000000 0.5000000), wk = 0.0030960 k( 160) = ( 0.1136364 0.0000000 0.5000000), wk = 0.0030960 k( 161) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0030960 k( 162) = ( 0.1363636 0.0000000 0.5000000), wk = 0.0030960 k( 163) = ( 0.1477273 -0.0000000 0.5000000), wk = 0.0030960 k( 164) = ( 0.1590909 0.0000000 0.5000000), wk = 0.0030960 k( 165) = ( 0.1704546 0.0000000 0.5000000), wk = 0.0030960 k( 166) = ( 0.1818182 0.0000000 0.5000000), wk = 0.0030960 k( 167) = ( 0.1931818 0.0000000 0.5000000), wk = 0.0030960 k( 168) = ( 0.2045454 0.0000000 0.5000000), wk = 0.0030960 k( 169) = ( 0.2159091 -0.0000000 0.5000000), wk = 0.0030960 k( 170) = ( 0.2272727 0.0000000 0.5000000), wk = 0.0030960 k( 171) = ( 0.2386364 0.0000000 0.5000000), wk = 0.0030960 k( 172) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0030960 k( 173) = ( 0.2613636 0.0000000 0.5000000), wk = 0.0030960 k( 174) = ( 0.2727273 0.0000000 0.5000000), wk = 0.0030960 k( 175) = ( 0.2840909 0.0000000 0.5000000), wk = 0.0030960 k( 176) = ( 0.2954545 0.0000000 0.5000000), wk = 0.0030960 k( 177) = ( 0.3068182 0.0000000 0.5000000), wk = 0.0030960 k( 178) = ( 0.3181818 0.0000000 0.5000000), wk = 0.0030960 k( 179) = ( 0.3295455 0.0000000 0.5000000), wk = 0.0030960 k( 180) = ( 0.3409091 0.0000000 0.5000000), wk = 0.0030960 k( 181) = ( 0.3522727 0.0000000 0.5000000), wk = 0.0030960 k( 182) = ( 0.3636364 0.0000000 0.5000000), wk = 0.0030960 k( 183) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0030960 k( 184) = ( 0.3863636 0.0000000 0.5000000), wk = 0.0030960 k( 185) = ( 0.3977273 0.0000000 0.5000000), wk = 0.0030960 k( 186) = ( 0.4090909 0.0000000 0.5000000), wk = 0.0030960 k( 187) = ( 0.4204545 -0.0000000 0.5000000), wk = 0.0030960 k( 188) = ( 0.4318182 -0.0000000 0.5000000), wk = 0.0030960 k( 189) = ( 0.4431818 0.0000000 0.5000000), wk = 0.0030960 k( 190) = ( 0.4545455 0.0000000 0.5000000), wk = 0.0030960 k( 191) = ( 0.4659091 0.0000000 0.5000000), wk = 0.0030960 k( 192) = ( 0.4772727 0.0000000 0.5000000), wk = 0.0030960 k( 193) = ( 0.4886364 0.0000000 0.5000000), wk = 0.0030960 k( 194) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030960 k( 195) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030960 k( 196) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0030960 k( 197) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0030960 k( 198) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0030960 k( 199) = ( 0.4743590 0.0512820 0.5000000), wk = 0.0030960 k( 200) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0030960 k( 201) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0030960 k( 202) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0030960 k( 203) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0030960 k( 204) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0030960 k( 205) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0030960 k( 206) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0030960 k( 207) = ( 0.4230769 0.1538461 0.5000000), wk = 0.0030960 k( 208) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0030960 k( 209) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0030960 k( 210) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0030960 k( 211) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0030960 k( 212) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0030960 k( 213) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0030960 k( 214) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0030960 k( 215) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0030960 k( 216) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0030960 k( 217) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0030960 k( 218) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0030960 k( 219) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0030960 k( 220) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0030960 k( 221) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030960 k( 222) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030960 k( 223) = ( 0.3267974 0.3267974 0.5000000), wk = 0.0030960 k( 224) = ( 0.3202614 0.3202614 0.5000000), wk = 0.0030960 k( 225) = ( 0.3137255 0.3137255 0.5000000), wk = 0.0030960 k( 226) = ( 0.3071895 0.3071895 0.5000000), wk = 0.0030960 k( 227) = ( 0.3006536 0.3006536 0.5000000), wk = 0.0030960 k( 228) = ( 0.2941177 0.2941177 0.5000000), wk = 0.0030960 k( 229) = ( 0.2875817 0.2875817 0.5000000), wk = 0.0030960 k( 230) = ( 0.2810457 0.2810457 0.5000000), wk = 0.0030960 k( 231) = ( 0.2745098 0.2745098 0.5000000), wk = 0.0030960 k( 232) = ( 0.2679739 0.2679739 0.5000000), wk = 0.0030960 k( 233) = ( 0.2614379 0.2614379 0.5000000), wk = 0.0030960 k( 234) = ( 0.2549020 0.2549020 0.5000000), wk = 0.0030960 k( 235) = ( 0.2483660 0.2483660 0.5000000), wk = 0.0030960 k( 236) = ( 0.2418301 0.2418301 0.5000000), wk = 0.0030960 k( 237) = ( 0.2352941 0.2352941 0.5000000), wk = 0.0030960 k( 238) = ( 0.2287582 0.2287582 0.5000000), wk = 0.0030960 k( 239) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0030960 k( 240) = ( 0.2156863 0.2156863 0.5000000), wk = 0.0030960 k( 241) = ( 0.2091503 0.2091503 0.5000000), wk = 0.0030960 k( 242) = ( 0.2026144 0.2026144 0.5000000), wk = 0.0030960 k( 243) = ( 0.1960784 0.1960784 0.5000000), wk = 0.0030960 k( 244) = ( 0.1895425 0.1895425 0.5000000), wk = 0.0030960 k( 245) = ( 0.1830065 0.1830065 0.5000000), wk = 0.0030960 k( 246) = ( 0.1764706 0.1764706 0.5000000), wk = 0.0030960 k( 247) = ( 0.1699346 0.1699346 0.5000000), wk = 0.0030960 k( 248) = ( 0.1633987 0.1633987 0.5000000), wk = 0.0030960 k( 249) = ( 0.1568627 0.1568627 0.5000000), wk = 0.0030960 k( 250) = ( 0.1503268 0.1503268 0.5000000), wk = 0.0030960 k( 251) = ( 0.1437908 0.1437909 0.5000000), wk = 0.0030960 k( 252) = ( 0.1372549 0.1372549 0.5000000), wk = 0.0030960 k( 253) = ( 0.1307190 0.1307190 0.5000000), wk = 0.0030960 k( 254) = ( 0.1241830 0.1241830 0.5000000), wk = 0.0030960 k( 255) = ( 0.1176471 0.1176471 0.5000000), wk = 0.0030960 k( 256) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0030960 k( 257) = ( 0.1045752 0.1045752 0.5000000), wk = 0.0030960 k( 258) = ( 0.0980392 0.0980392 0.5000000), wk = 0.0030960 k( 259) = ( 0.0915033 0.0915033 0.5000000), wk = 0.0030960 k( 260) = ( 0.0849673 0.0849673 0.5000000), wk = 0.0030960 k( 261) = ( 0.0784314 0.0784314 0.5000000), wk = 0.0030960 k( 262) = ( 0.0718954 0.0718954 0.5000000), wk = 0.0030960 k( 263) = ( 0.0653595 0.0653595 0.5000000), wk = 0.0030960 k( 264) = ( 0.0588235 0.0588235 0.5000000), wk = 0.0030960 k( 265) = ( 0.0522876 0.0522876 0.5000000), wk = 0.0030960 k( 266) = ( 0.0457516 0.0457516 0.5000000), wk = 0.0030960 k( 267) = ( 0.0392157 0.0392157 0.5000000), wk = 0.0030960 k( 268) = ( 0.0326797 0.0326797 0.5000000), wk = 0.0030960 k( 269) = ( 0.0261438 0.0261438 0.5000000), wk = 0.0030960 k( 270) = ( 0.0196078 0.0196078 0.5000000), wk = 0.0030960 k( 271) = ( 0.0130719 0.0130719 0.5000000), wk = 0.0030960 k( 272) = ( 0.0065359 0.0065359 0.5000000), wk = 0.0030960 k( 273) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030960 k( 274) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030960 k( 275) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0030960 k( 276) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0030960 k( 277) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0030960 k( 278) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0030960 k( 279) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0030960 k( 280) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0030960 k( 281) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0030960 k( 282) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0030960 k( 283) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0030960 k( 284) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0030960 k( 285) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0030960 k( 286) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0030960 k( 287) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0030960 k( 288) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0030960 k( 289) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0030960 k( 290) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0030960 k( 291) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0030960 k( 292) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0030960 k( 293) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0030960 k( 294) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0030960 k( 295) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0030960 k( 296) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0030960 k( 297) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0030960 k( 298) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030960 k( 299) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030960 k( 300) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0030960 k( 301) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0030960 k( 302) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0030960 k( 303) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0030960 k( 304) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0030960 k( 305) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0030960 k( 306) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0030960 k( 307) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0030960 k( 308) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0030960 k( 309) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0030960 k( 310) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0030960 k( 311) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0030960 k( 312) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0030960 k( 313) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0030960 k( 314) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0030960 k( 315) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030960 k( 316) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0030960 k( 317) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0030960 k( 318) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0030960 k( 319) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0030960 k( 320) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0030960 k( 321) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0030960 k( 322) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0030960 k( 323) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030960 Dense grid: 21771 G-vectors FFT dimensions: ( 32, 32, 54) Smooth grid: 20209 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 128, 26) NL pseudopotentials 0.08 Mb ( 64, 82) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 460) G-vector shells 0.00 Mb ( 201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 128, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.07 Mb ( 82, 2, 26) The potential is recalculated from file : ./GeI2.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.3 secs Computing kpt #: 2 total cpu time spent up to now is 40.7 secs Computing kpt #: 3 total cpu time spent up to now is 41.3 secs Computing kpt #: 4 total cpu time spent up to now is 41.7 secs Computing kpt #: 5 total cpu time spent up to now is 42.1 secs Computing kpt #: 6 total cpu time spent up to now is 42.6 secs Computing kpt #: 7 total cpu time spent up to now is 43.0 secs Computing kpt #: 8 total cpu time spent up to now is 43.4 secs Computing kpt #: 9 total cpu time spent up to now is 43.9 secs Computing kpt #: 10 total cpu time spent up to now is 44.3 secs Computing kpt #: 11 total cpu time spent up to now is 44.7 secs Computing kpt #: 12 total cpu time spent up to now is 45.2 secs Computing kpt #: 13 total cpu time spent up to now is 45.6 secs Computing kpt #: 14 total cpu time spent up to now is 46.1 secs Computing kpt #: 15 total cpu time spent up to now is 46.5 secs Computing kpt #: 16 total cpu time spent up to now is 46.9 secs Computing kpt #: 17 total cpu time spent up to now is 47.3 secs Computing kpt #: 18 total cpu time spent up to now is 47.7 secs Computing kpt #: 19 total cpu time spent up to now is 48.1 secs Computing kpt #: 20 total cpu time spent up to now is 48.5 secs Computing kpt #: 21 total cpu time spent up to now is 48.9 secs Computing kpt #: 22 total cpu time spent up to now is 49.3 secs Computing kpt #: 23 total cpu time spent up to now is 49.7 secs Computing kpt #: 24 total cpu time spent up to now is 50.1 secs Computing kpt #: 25 total cpu time spent up to now is 50.5 secs Computing kpt #: 26 total cpu time spent up to now is 50.8 secs Computing kpt #: 27 total cpu time spent up to now is 51.2 secs Computing kpt #: 28 total cpu time spent up to now is 51.6 secs Computing kpt #: 29 total cpu time spent up to now is 52.0 secs Computing kpt #: 30 total cpu time spent up to now is 52.3 secs Computing kpt #: 31 total cpu time spent up to now is 52.7 secs Computing kpt #: 32 total cpu time spent up to now is 53.1 secs Computing kpt #: 33 total cpu time spent up to now is 53.4 secs Computing kpt #: 34 total cpu time spent up to now is 53.8 secs Computing kpt #: 35 total cpu time spent up to now is 54.2 secs Computing kpt #: 36 total cpu time spent up to now is 54.6 secs Computing kpt #: 37 total cpu time spent up to now is 55.1 secs Computing kpt #: 38 total cpu time spent up to now is 55.5 secs Computing kpt #: 39 total cpu time spent up to now is 55.9 secs Computing kpt #: 40 total cpu time spent up to now is 56.3 secs Computing kpt #: 41 total cpu time spent up to now is 56.8 secs Computing kpt #: 42 total cpu time spent up to now is 57.2 secs Computing kpt #: 43 total cpu time spent up to now is 57.6 secs Computing kpt #: 44 total cpu time spent up to now is 58.1 secs Computing kpt #: 45 total cpu time spent up to now is 58.6 secs Computing kpt #: 46 total cpu time spent up to now is 59.1 secs Computing kpt #: 47 total cpu time spent up to now is 59.5 secs Computing kpt #: 48 total cpu time spent up to now is 59.9 secs Computing kpt #: 49 total cpu time spent up to now is 60.3 secs Computing kpt #: 50 total cpu time spent up to now is 60.7 secs Computing kpt #: 51 total cpu time spent up to now is 61.1 secs Computing kpt #: 52 total cpu time spent up to now is 61.5 secs Computing kpt #: 53 total cpu time spent up to now is 61.9 secs Computing kpt #: 54 total cpu time spent up to now is 62.4 secs Computing kpt #: 55 total cpu time spent up to now is 62.8 secs Computing kpt #: 56 total cpu time spent up to now is 63.2 secs Computing kpt #: 57 total cpu time spent up to now is 63.5 secs Computing kpt #: 58 total cpu time spent up to now is 63.9 secs Computing kpt #: 59 total cpu time spent up to now is 64.3 secs Computing kpt #: 60 total cpu time spent up to now is 64.7 secs Computing kpt #: 61 total cpu time spent up to now is 65.2 secs Computing kpt #: 62 total cpu time spent up to now is 65.6 secs Computing kpt #: 63 total cpu time spent up to now is 66.1 secs Computing kpt #: 64 total cpu time spent up to now is 66.5 secs Computing kpt #: 65 total cpu time spent up to now is 66.9 secs Computing kpt #: 66 total cpu time spent up to now is 67.3 secs Computing kpt #: 67 total cpu time spent up to now is 67.8 secs Computing kpt #: 68 total cpu time spent up to now is 68.2 secs Computing kpt #: 69 total cpu time spent up to now is 68.6 secs Computing kpt #: 70 total cpu time spent up to now is 69.0 secs Computing kpt #: 71 total cpu time spent up to now is 69.4 secs Computing kpt #: 72 total cpu time spent up to now is 69.8 secs Computing kpt #: 73 total cpu time spent up to now is 70.2 secs Computing kpt #: 74 total cpu time spent up to now is 70.6 secs Computing kpt #: 75 total cpu time spent up to now is 71.1 secs Computing kpt #: 76 total cpu time spent up to now is 71.8 secs Computing kpt #: 77 total cpu time spent up to now is 72.4 secs Computing kpt #: 78 total cpu time spent up to now is 72.9 secs Computing kpt #: 79 total cpu time spent up to now is 73.4 secs Computing kpt #: 80 total cpu time spent up to now is 74.1 secs Computing kpt #: 81 total cpu time spent up to now is 74.9 secs Computing kpt #: 82 total cpu time spent up to now is 75.5 secs Computing kpt #: 83 total cpu time spent up to now is 76.6 secs Computing kpt #: 84 total cpu time spent up to now is 77.0 secs Computing kpt #: 85 total cpu time spent up to now is 77.8 secs Computing kpt #: 86 total cpu time spent up to now is 78.3 secs Computing kpt #: 87 total cpu time spent up to now is 79.0 secs Computing kpt #: 88 total cpu time spent up to now is 79.4 secs Computing kpt #: 89 total cpu time spent up to now is 80.1 secs Computing kpt #: 90 total cpu time spent up to now is 80.6 secs Computing kpt #: 91 total cpu time spent up to now is 81.3 secs Computing kpt #: 92 total cpu time spent up to now is 82.3 secs Computing kpt #: 93 total cpu time spent up to now is 83.0 secs Computing kpt #: 94 total cpu time spent up to now is 83.9 secs Computing kpt #: 95 total cpu time spent up to now is 84.3 secs Computing kpt #: 96 total cpu time spent up to now is 85.0 secs Computing kpt #: 97 total cpu time spent up to now is 85.6 secs Computing kpt #: 98 total cpu time spent up to now is 86.0 secs Computing kpt #: 99 total cpu time spent up to now is 86.5 secs Computing kpt #: 100 total cpu time spent up to now is 87.0 secs Computing kpt #: 101 total cpu time spent up to now is 87.7 secs Computing kpt #: 102 total cpu time spent up to now is 88.2 secs Computing kpt #: 103 total cpu time spent up to now is 88.7 secs Computing kpt #: 104 total cpu time spent up to now is 89.1 secs Computing kpt #: 105 total cpu time spent up to now is 89.5 secs Computing kpt #: 106 total cpu time spent up to now is 89.9 secs Computing kpt #: 107 total cpu time spent up to now is 90.4 secs Computing kpt #: 108 total cpu time spent up to now is 90.8 secs Computing kpt #: 109 total cpu time spent up to now is 91.2 secs Computing kpt #: 110 total cpu time spent up to now is 91.7 secs Computing kpt #: 111 total cpu time spent up to now is 92.2 secs Computing kpt #: 112 total cpu time spent up to now is 92.6 secs Computing kpt #: 113 total cpu time spent up to now is 93.1 secs Computing kpt #: 114 total cpu time spent up to now is 93.7 secs Computing kpt #: 115 total cpu time spent up to now is 94.2 secs Computing kpt #: 116 total cpu time spent up to now is 94.7 secs Computing kpt #: 117 total cpu time spent up to now is 95.2 secs Computing kpt #: 118 total cpu time spent up to now is 95.8 secs Computing kpt #: 119 total cpu time spent up to now is 96.3 secs Computing kpt #: 120 total cpu time spent up to now is 96.8 secs Computing kpt #: 121 total cpu time spent up to now is 97.3 secs Computing kpt #: 122 total cpu time spent up to now is 97.7 secs Computing kpt #: 123 total cpu time spent up to now is 98.2 secs Computing kpt #: 124 total cpu time spent up to now is 98.6 secs Computing kpt #: 125 total cpu time spent up to now is 99.2 secs Computing kpt #: 126 total cpu time spent up to now is 99.6 secs Computing kpt #: 127 total cpu time spent up to now is 100.1 secs Computing kpt #: 128 total cpu time spent up to now is 100.5 secs Computing kpt #: 129 total cpu time spent up to now is 100.9 secs Computing kpt #: 130 total cpu time spent up to now is 101.3 secs Computing kpt #: 131 total cpu time spent up to now is 101.7 secs Computing kpt #: 132 total cpu time spent up to now is 102.1 secs Computing kpt #: 133 total cpu time spent up to now is 102.5 secs Computing kpt #: 134 total cpu time spent up to now is 102.9 secs Computing kpt #: 135 total cpu time spent up to now is 103.3 secs Computing kpt #: 136 total cpu time spent up to now is 103.7 secs Computing kpt #: 137 total cpu time spent up to now is 104.2 secs Computing kpt #: 138 total cpu time spent up to now is 104.8 secs Computing kpt #: 139 total cpu time spent up to now is 105.5 secs Computing kpt #: 140 total cpu time spent up to now is 105.9 secs Computing kpt #: 141 total cpu time spent up to now is 106.4 secs Computing kpt #: 142 total cpu time spent up to now is 106.8 secs Computing kpt #: 143 total cpu time spent up to now is 107.4 secs Computing kpt #: 144 total cpu time spent up to now is 107.8 secs Computing kpt #: 145 total cpu time spent up to now is 108.3 secs Computing kpt #: 146 total cpu time spent up to now is 108.9 secs Computing kpt #: 147 total cpu time spent up to now is 109.3 secs Computing kpt #: 148 total cpu time spent up to now is 109.8 secs Computing kpt #: 149 total cpu time spent up to now is 110.2 secs Computing kpt #: 150 total cpu time spent up to now is 110.7 secs Computing kpt #: 151 total cpu time spent up to now is 111.2 secs Computing kpt #: 152 total cpu time spent up to now is 111.7 secs Computing kpt #: 153 total cpu time spent up to now is 112.2 secs Computing kpt #: 154 total cpu time spent up to now is 112.9 secs Computing kpt #: 155 total cpu time spent up to now is 113.5 secs Computing kpt #: 156 total cpu time spent up to now is 114.1 secs Computing kpt #: 157 total cpu time spent up to now is 114.6 secs Computing kpt #: 158 total cpu time spent up to now is 115.1 secs Computing kpt #: 159 total cpu time spent up to now is 115.7 secs Computing kpt #: 160 total cpu time spent up to now is 116.2 secs Computing kpt #: 161 total cpu time spent up to now is 116.6 secs Computing kpt #: 162 total cpu time spent up to now is 117.0 secs Computing kpt #: 163 total cpu time spent up to now is 117.4 secs Computing kpt #: 164 total cpu time spent up to now is 117.9 secs Computing kpt #: 165 total cpu time spent up to now is 118.3 secs Computing kpt #: 166 total cpu time spent up to now is 118.7 secs Computing kpt #: 167 total cpu time spent up to now is 119.2 secs Computing kpt #: 168 total cpu time spent up to now is 119.6 secs Computing kpt #: 169 total cpu time spent up to now is 120.2 secs Computing kpt #: 170 total cpu time spent up to now is 120.7 secs Computing kpt #: 171 total cpu time spent up to now is 121.3 secs Computing kpt #: 172 total cpu time spent up to now is 121.9 secs Computing kpt #: 173 total cpu time spent up to now is 122.4 secs Computing kpt #: 174 total cpu time spent up to now is 122.8 secs Computing kpt #: 175 total cpu time spent up to now is 123.3 secs Computing kpt #: 176 total cpu time spent up to now is 123.7 secs Computing kpt #: 177 total cpu time spent up to now is 124.1 secs Computing kpt #: 178 total cpu time spent up to now is 124.6 secs Computing kpt #: 179 total cpu time spent up to now is 125.1 secs Computing kpt #: 180 total cpu time spent up to now is 125.5 secs Computing kpt #: 181 total cpu time spent up to now is 125.9 secs Computing kpt #: 182 total cpu time spent up to now is 126.5 secs Computing kpt #: 183 total cpu time spent up to now is 127.2 secs Computing kpt #: 184 total cpu time spent up to now is 127.7 secs Computing kpt #: 185 total cpu time spent up to now is 128.1 secs Computing kpt #: 186 total cpu time spent up to now is 128.5 secs Computing kpt #: 187 total cpu time spent up to now is 128.9 secs Computing kpt #: 188 total cpu time spent up to now is 129.3 secs Computing kpt #: 189 total cpu time spent up to now is 129.7 secs Computing kpt #: 190 total cpu time spent up to now is 130.1 secs Computing kpt #: 191 total cpu time spent up to now is 130.6 secs Computing kpt #: 192 total cpu time spent up to now is 131.0 secs Computing kpt #: 193 total cpu time spent up to now is 131.6 secs Computing kpt #: 194 total cpu time spent up to now is 132.0 secs Computing kpt #: 195 total cpu time spent up to now is 132.9 secs Computing kpt #: 196 total cpu time spent up to now is 133.4 secs Computing kpt #: 197 total cpu time spent up to now is 134.1 secs Computing kpt #: 198 total cpu time spent up to now is 134.6 secs Computing kpt #: 199 total cpu time spent up to now is 135.1 secs Computing kpt #: 200 total cpu time spent up to now is 135.8 secs Computing kpt #: 201 total cpu time spent up to now is 136.4 secs Computing kpt #: 202 total cpu time spent up to now is 136.8 secs Computing kpt #: 203 total cpu time spent up to now is 137.3 secs Computing kpt #: 204 total cpu time spent up to now is 137.7 secs Computing kpt #: 205 total cpu time spent up to now is 138.1 secs Computing kpt #: 206 total cpu time spent up to now is 138.5 secs Computing kpt #: 207 total cpu time spent up to now is 138.9 secs Computing kpt #: 208 total cpu time spent up to now is 139.3 secs Computing kpt #: 209 total cpu time spent up to now is 139.7 secs Computing kpt #: 210 total cpu time spent up to now is 140.1 secs Computing kpt #: 211 total cpu time spent up to now is 140.5 secs Computing kpt #: 212 total cpu time spent up to now is 141.0 secs Computing kpt #: 213 total cpu time spent up to now is 141.7 secs Computing kpt #: 214 total cpu time spent up to now is 142.5 secs Computing kpt #: 215 total cpu time spent up to now is 143.5 secs Computing kpt #: 216 total cpu time spent up to now is 144.1 secs Computing kpt #: 217 total cpu time spent up to now is 144.8 secs Computing kpt #: 218 total cpu time spent up to now is 145.4 secs Computing kpt #: 219 total cpu time spent up to now is 146.2 secs Computing kpt #: 220 total cpu time spent up to now is 146.9 secs Computing kpt #: 221 total cpu time spent up to now is 147.6 secs Computing kpt #: 222 total cpu time spent up to now is 148.2 secs Computing kpt #: 223 total cpu time spent up to now is 148.8 secs Computing kpt #: 224 total cpu time spent up to now is 149.4 secs Computing kpt #: 225 total cpu time spent up to now is 149.9 secs Computing kpt #: 226 total cpu time spent up to now is 150.4 secs Computing kpt #: 227 total cpu time spent up to now is 150.9 secs Computing kpt #: 228 total cpu time spent up to now is 151.5 secs Computing kpt #: 229 total cpu time spent up to now is 152.3 secs Computing kpt #: 230 total cpu time spent up to now is 153.0 secs Computing kpt #: 231 total cpu time spent up to now is 153.5 secs Computing kpt #: 232 total cpu time spent up to now is 154.2 secs Computing kpt #: 233 total cpu time spent up to now is 154.8 secs Computing kpt #: 234 total cpu time spent up to now is 155.4 secs Computing kpt #: 235 total cpu time spent up to now is 155.9 secs Computing kpt #: 236 total cpu time spent up to now is 156.6 secs Computing kpt #: 237 total cpu time spent up to now is 157.1 secs Computing kpt #: 238 total cpu time spent up to now is 157.6 secs Computing kpt #: 239 total cpu time spent up to now is 158.1 secs Computing kpt #: 240 total cpu time spent up to now is 158.6 secs Computing kpt #: 241 total cpu time spent up to now is 159.1 secs Computing kpt #: 242 total cpu time spent up to now is 159.5 secs Computing kpt #: 243 total cpu time spent up to now is 160.0 secs Computing kpt #: 244 total cpu time spent up to now is 160.6 secs Computing kpt #: 245 total cpu time spent up to now is 161.3 secs Computing kpt #: 246 total cpu time spent up to now is 162.3 secs Computing kpt #: 247 total cpu time spent up to now is 163.3 secs Computing kpt #: 248 total cpu time spent up to now is 163.8 secs Computing kpt #: 249 total cpu time spent up to now is 164.6 secs Computing kpt #: 250 total cpu time spent up to now is 165.2 secs Computing kpt #: 251 total cpu time spent up to now is 165.9 secs Computing kpt #: 252 total cpu time spent up to now is 166.5 secs Computing kpt #: 253 total cpu time spent up to now is 167.1 secs Computing kpt #: 254 total cpu time spent up to now is 167.5 secs Computing kpt #: 255 total cpu time spent up to now is 168.0 secs Computing kpt #: 256 total cpu time spent up to now is 168.4 secs Computing kpt #: 257 total cpu time spent up to now is 168.8 secs Computing kpt #: 258 total cpu time spent up to now is 169.3 secs Computing kpt #: 259 total cpu time spent up to now is 169.7 secs Computing kpt #: 260 total cpu time spent up to now is 170.1 secs Computing kpt #: 261 total cpu time spent up to now is 170.7 secs Computing kpt #: 262 total cpu time spent up to now is 171.4 secs Computing kpt #: 263 total cpu time spent up to now is 171.9 secs Computing kpt #: 264 total cpu time spent up to now is 172.4 secs Computing kpt #: 265 total cpu time spent up to now is 172.9 secs Computing kpt #: 266 total cpu time spent up to now is 173.5 secs Computing kpt #: 267 total cpu time spent up to now is 174.0 secs Computing kpt #: 268 total cpu time spent up to now is 174.6 secs Computing kpt #: 269 total cpu time spent up to now is 175.7 secs Computing kpt #: 270 total cpu time spent up to now is 177.0 secs Computing kpt #: 271 total cpu time spent up to now is 177.9 secs Computing kpt #: 272 total cpu time spent up to now is 178.5 secs Computing kpt #: 273 total cpu time spent up to now is 179.6 secs Computing kpt #: 274 total cpu time spent up to now is 180.3 secs Computing kpt #: 275 total cpu time spent up to now is 181.0 secs Computing kpt #: 276 total cpu time spent up to now is 181.7 secs Computing kpt #: 277 total cpu time spent up to now is 182.2 secs Computing kpt #: 278 total cpu time spent up to now is 182.7 secs Computing kpt #: 279 total cpu time spent up to now is 183.1 secs Computing kpt #: 280 total cpu time spent up to now is 183.5 secs Computing kpt #: 281 total cpu time spent up to now is 183.9 secs Computing kpt #: 282 total cpu time spent up to now is 184.3 secs Computing kpt #: 283 total cpu time spent up to now is 184.7 secs Computing kpt #: 284 total cpu time spent up to now is 185.1 secs Computing kpt #: 285 total cpu time spent up to now is 185.6 secs Computing kpt #: 286 total cpu time spent up to now is 186.0 secs Computing kpt #: 287 total cpu time spent up to now is 186.4 secs Computing kpt #: 288 total cpu time spent up to now is 186.8 secs Computing kpt #: 289 total cpu time spent up to now is 187.3 secs Computing kpt #: 290 total cpu time spent up to now is 187.7 secs Computing kpt #: 291 total cpu time spent up to now is 188.2 secs Computing kpt #: 292 total cpu time spent up to now is 188.7 secs Computing kpt #: 293 total cpu time spent up to now is 189.4 secs Computing kpt #: 294 total cpu time spent up to now is 189.9 secs Computing kpt #: 295 total cpu time spent up to now is 190.4 secs Computing kpt #: 296 total cpu time spent up to now is 191.1 secs Computing kpt #: 297 total cpu time spent up to now is 191.5 secs Computing kpt #: 298 total cpu time spent up to now is 192.2 secs Computing kpt #: 299 total cpu time spent up to now is 192.7 secs Computing kpt #: 300 total cpu time spent up to now is 193.3 secs Computing kpt #: 301 total cpu time spent up to now is 193.8 secs Computing kpt #: 302 total cpu time spent up to now is 194.4 secs Computing kpt #: 303 total cpu time spent up to now is 194.8 secs Computing kpt #: 304 total cpu time spent up to now is 195.2 secs Computing kpt #: 305 total cpu time spent up to now is 195.6 secs Computing kpt #: 306 total cpu time spent up to now is 196.0 secs Computing kpt #: 307 total cpu time spent up to now is 196.4 secs Computing kpt #: 308 total cpu time spent up to now is 196.8 secs Computing kpt #: 309 total cpu time spent up to now is 197.2 secs Computing kpt #: 310 total cpu time spent up to now is 197.6 secs Computing kpt #: 311 total cpu time spent up to now is 198.0 secs Computing kpt #: 312 total cpu time spent up to now is 198.4 secs Computing kpt #: 313 total cpu time spent up to now is 198.9 secs Computing kpt #: 314 total cpu time spent up to now is 199.5 secs Computing kpt #: 315 total cpu time spent up to now is 200.0 secs Computing kpt #: 316 total cpu time spent up to now is 200.5 secs Computing kpt #: 317 total cpu time spent up to now is 201.1 secs Computing kpt #: 318 total cpu time spent up to now is 201.7 secs Computing kpt #: 319 total cpu time spent up to now is 202.4 secs Computing kpt #: 320 total cpu time spent up to now is 203.0 secs Computing kpt #: 321 total cpu time spent up to now is 203.5 secs Computing kpt #: 322 total cpu time spent up to now is 204.1 secs Computing kpt #: 323 total cpu time spent up to now is 204.7 secs ethr = 5.56E-11, avg # of iterations = 29.6 total cpu time spent up to now is 204.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2539 PWs) bands (ev): -9.0935 -9.0935 -7.5059 -7.5059 -2.7578 -2.7578 2.1452 2.1452 2.4053 2.4053 2.8685 2.8685 3.7445 3.7445 4.4129 4.4129 4.4371 4.4371 6.6589 6.6589 6.9388 6.9388 7.6785 7.6785 10.3037 10.3037 k = 0.0114 0.0066-0.0000 ( 2539 PWs) bands (ev): -9.0927 -9.0927 -7.5053 -7.5053 -2.7579 -2.7579 2.1231 2.1231 2.4096 2.4096 2.8804 2.8804 3.7413 3.7413 4.3828 4.3828 4.4659 4.4659 6.6598 6.6598 6.9386 6.9386 7.6828 7.6828 10.3072 10.3072 k = 0.0227 0.0131-0.0000 ( 2541 PWs) bands (ev): -9.0901 -9.0901 -7.5035 -7.5035 -2.7582 -2.7582 2.0648 2.0648 2.4168 2.4168 2.9130 2.9130 3.7319 3.7319 4.3426 4.3426 4.5022 4.5022 6.6622 6.6622 6.9383 6.9383 7.6957 7.6957 10.3173 10.3173 k = 0.0341 0.0197-0.0000 ( 2545 PWs) bands (ev): -9.0859 -9.0859 -7.5005 -7.5005 -2.7588 -2.7588 1.9840 1.9840 2.4199 2.4199 2.9594 2.9594 3.7168 3.7168 4.3017 4.3017 4.5373 4.5373 6.6656 6.6656 6.9387 6.9387 7.7168 7.7168 10.3334 10.3334 k = 0.0455 0.0262-0.0000 ( 2551 PWs) bands (ev): -9.0799 -9.0799 -7.4963 -7.4963 -2.7596 -2.7596 1.8898 1.8898 2.4166 2.4166 3.0112 3.0112 3.6971 3.6971 4.2616 4.2616 4.5706 4.5706 6.6690 6.6690 6.9410 6.9410 7.7455 7.7455 10.3540 10.3540 k = 0.0568 0.0328-0.0000 ( 2557 PWs) bands (ev): -9.0723 -9.0723 -7.4910 -7.4910 -2.7608 -2.7608 1.7876 1.7876 2.4073 2.4073 3.0603 3.0603 3.6749 3.6749 4.2230 4.2230 4.6021 4.6021 6.6713 6.6713 6.9468 6.9468 7.7809 7.7809 10.3776 10.3776 k = 0.0682 0.0394-0.0000 ( 2565 PWs) bands (ev): -9.0631 -9.0631 -7.4845 -7.4845 -2.7623 -2.7623 1.6805 1.6805 2.3929 2.3929 3.0993 3.0993 3.6535 3.6535 4.1867 4.1867 4.6321 4.6321 6.6717 6.6717 6.9573 6.9573 7.8220 7.8220 10.4018 10.4018 k = 0.0795 0.0459-0.0000 ( 2565 PWs) bands (ev): -9.0522 -9.0522 -7.4769 -7.4769 -2.7643 -2.7643 1.5705 1.5705 2.3743 2.3743 3.1211 3.1211 3.6375 3.6375 4.1529 4.1529 4.6608 4.6608 6.6699 6.6699 6.9735 6.9735 7.8675 7.8675 10.4242 10.4242 k = 0.0909 0.0525-0.0000 ( 2561 PWs) bands (ev): -9.0397 -9.0397 -7.4681 -7.4681 -2.7670 -2.7670 1.4593 1.4593 2.3521 2.3521 3.1203 3.1203 3.6307 3.6307 4.1220 4.1220 4.6884 4.6884 6.6664 6.6664 6.9955 6.9955 7.9163 7.9163 10.4418 10.4418 k = 0.1023 0.0590-0.0000 ( 2561 PWs) bands (ev): -9.0256 -9.0256 -7.4583 -7.4583 -2.7703 -2.7703 1.3477 1.3477 2.3268 2.3268 3.0952 3.0952 3.6341 3.6341 4.0938 4.0938 4.7151 4.7151 6.6619 6.6619 7.0229 7.0229 7.9668 7.9668 10.4513 10.4513 k = 0.1136 0.0656-0.0000 ( 2557 PWs) bands (ev): -9.0100 -9.0100 -7.4475 -7.4475 -2.7745 -2.7745 1.2368 1.2368 2.2989 2.2989 3.0488 3.0488 3.6443 3.6443 4.0681 4.0681 4.7412 4.7412 6.6577 6.6577 7.0549 7.0549 8.0176 8.0176 10.4500 10.4500 k = 0.1250 0.0722-0.0000 ( 2557 PWs) bands (ev): -8.9929 -8.9929 -7.4356 -7.4356 -2.7797 -2.7797 1.1272 1.1272 2.2687 2.2687 2.9859 2.9859 3.6567 3.6567 4.0448 4.0448 4.7667 4.7667 6.6547 6.6547 7.0906 7.0906 8.0675 8.0675 10.4360 10.4360 k = 0.1364 0.0787-0.0000 ( 2559 PWs) bands (ev): -8.9744 -8.9744 -7.4228 -7.4228 -2.7861 -2.7861 1.0195 1.0195 2.2366 2.2366 2.9113 2.9113 3.6672 3.6672 4.0234 4.0234 4.7918 4.7918 6.6537 6.6537 7.1291 7.1291 8.1151 8.1151 10.4097 10.4097 k = 0.1477 0.0853-0.0000 ( 2555 PWs) bands (ev): -8.9544 -8.9544 -7.4091 -7.4091 -2.7938 -2.7938 0.9143 0.9143 2.2028 2.2028 2.8285 2.8285 3.6730 3.6730 4.0037 4.0037 4.8165 4.8165 6.6552 6.6552 7.1696 7.1696 8.1593 8.1593 10.3739 10.3739 k = 0.1591 0.0919-0.0000 ( 2559 PWs) bands (ev): -8.9331 -8.9331 -7.3946 -7.3946 -2.8029 -2.8029 0.8122 0.8122 2.1676 2.1676 2.7399 2.7399 3.6729 3.6729 3.9848 3.9848 4.8408 4.8408 6.6591 6.6591 7.2114 7.2114 8.1991 8.1991 10.3326 10.3326 k = 0.1705 0.0984-0.0000 ( 2563 PWs) bands (ev): -8.9105 -8.9105 -7.3792 -7.3792 -2.8138 -2.8138 0.7135 0.7135 2.1312 2.1312 2.6476 2.6476 3.6666 3.6666 3.9661 3.9661 4.8649 4.8649 6.6652 6.6652 7.2537 7.2537 8.2336 8.2336 10.2897 10.2897 k = 0.1818 0.1050-0.0000 ( 2559 PWs) bands (ev): -8.8867 -8.8867 -7.3631 -7.3631 -2.8264 -2.8264 0.6186 0.6186 2.0938 2.0938 2.5530 2.5530 3.6544 3.6544 3.9468 3.9468 4.8888 4.8888 6.6730 6.6730 7.2961 7.2961 8.2622 8.2622 10.2487 10.2487 k = 0.1932 0.1115-0.0000 ( 2557 PWs) bands (ev): -8.8618 -8.8618 -7.3464 -7.3464 -2.8411 -2.8411 0.5280 0.5280 2.0556 2.0556 2.4571 2.4571 3.6371 3.6371 3.9263 3.9263 4.9125 4.9125 6.6817 6.6817 7.3379 7.3379 8.2846 8.2846 10.2124 10.2124 k = 0.2045 0.1181-0.0000 ( 2557 PWs) bands (ev): -8.8359 -8.8359 -7.3290 -7.3290 -2.8579 -2.8579 0.4420 0.4420 2.0166 2.0166 2.3610 2.3610 3.6153 3.6153 3.9042 3.9042 4.9361 4.9361 6.6904 6.6904 7.3788 7.3788 8.3006 8.3006 10.1826 10.1826 k = 0.2159 0.1247-0.0000 ( 2557 PWs) bands (ev): -8.8090 -8.8090 -7.3111 -7.3111 -2.8770 -2.8770 0.3609 0.3609 1.9767 1.9767 2.2658 2.2658 3.5898 3.5898 3.8804 3.8804 4.9597 4.9597 6.6982 6.6982 7.4183 7.4183 8.3102 8.3102 10.1607 10.1607 k = 0.2273 0.1312-0.0000 ( 2553 PWs) bands (ev): -8.7812 -8.7812 -7.2928 -7.2928 -2.8984 -2.8984 0.2850 0.2850 1.9355 1.9355 2.1725 2.1725 3.5609 3.5609 3.8549 3.8549 4.9834 4.9834 6.7041 6.7041 7.4561 7.4561 8.3137 8.3137 10.1476 10.1476 k = 0.2386 0.1378-0.0000 ( 2551 PWs) bands (ev): -8.7527 -8.7527 -7.2741 -7.2741 -2.9221 -2.9221 0.2143 0.2143 1.8921 1.8921 2.0827 2.0827 3.5293 3.5293 3.8282 3.8282 5.0071 5.0071 6.7076 6.7076 7.4918 7.4918 8.3115 8.3115 10.1437 10.1437 k = 0.2500 0.1443-0.0000 ( 2551 PWs) bands (ev): -8.7235 -8.7235 -7.2551 -7.2551 -2.9483 -2.9483 0.1491 0.1491 1.8447 1.8447 1.9990 1.9990 3.4951 3.4951 3.8005 3.8005 5.0310 5.0310 6.7079 6.7079 7.5253 7.5253 8.3041 8.3041 10.1491 10.1491 k = 0.2614 0.1509-0.0000 ( 2551 PWs) bands (ev): -8.6938 -8.6938 -7.2359 -7.2359 -2.9767 -2.9767 0.0895 0.0895 1.7900 1.7900 1.9252 1.9252 3.4587 3.4587 3.7724 3.7724 5.0549 5.0549 6.7048 6.7048 7.5564 7.5564 8.2921 8.2921 10.1637 10.1637 k = 0.2727 0.1575-0.0000 ( 2551 PWs) bands (ev): -8.6638 -8.6638 -7.2166 -7.2166 -3.0074 -3.0074 0.0353 0.0353 1.7254 1.7254 1.8644 1.8644 3.4205 3.4205 3.7442 3.7442 5.0789 5.0789 6.6981 6.6981 7.5850 7.5850 8.2762 8.2762 10.1868 10.1868 k = 0.2841 0.1640-0.0000 ( 2563 PWs) bands (ev): -8.6335 -8.6335 -7.1974 -7.1974 -3.0401 -3.0401 -0.0133 -0.0133 1.6527 1.6527 1.8150 1.8150 3.3807 3.3807 3.7164 3.7164 5.1028 5.1028 6.6878 6.6878 7.6110 7.6110 8.2570 8.2570 10.2177 10.2177 k = 0.2955 0.1706-0.0000 ( 2553 PWs) bands (ev): -8.6031 -8.6031 -7.1782 -7.1782 -3.0746 -3.0746 -0.0567 -0.0567 1.5764 1.5764 1.7733 1.7733 3.3398 3.3398 3.6893 3.6893 5.1267 5.1267 6.6743 6.6743 7.6344 7.6344 8.2352 8.2352 10.2555 10.2555 k = 0.3068 0.1771-0.0000 ( 2555 PWs) bands (ev): -8.5728 -8.5728 -7.1593 -7.1593 -3.1107 -3.1107 -0.0949 -0.0949 1.4996 1.4996 1.7363 1.7363 3.2980 3.2980 3.6631 3.6631 5.1504 5.1504 6.6577 6.6577 7.6551 7.6551 8.2114 8.2114 10.2990 10.2990 k = 0.3182 0.1837-0.0000 ( 2549 PWs) bands (ev): -8.5427 -8.5427 -7.1406 -7.1406 -3.1479 -3.1479 -0.1282 -0.1282 1.4245 1.4245 1.7024 1.7024 3.2558 3.2558 3.6380 3.6380 5.1738 5.1738 6.6387 6.6387 7.6734 7.6734 8.1864 8.1864 10.3469 10.3469 k = 0.3295 0.1903-0.0000 ( 2553 PWs) bands (ev): -8.5131 -8.5131 -7.1224 -7.1224 -3.1859 -3.1859 -0.1570 -0.1570 1.3518 1.3518 1.6710 1.6710 3.2135 3.2135 3.6141 3.6141 5.1969 5.1969 6.6176 6.6176 7.6891 7.6891 8.1606 8.1606 10.3981 10.3981 k = 0.3409 0.1968-0.0000 ( 2553 PWs) bands (ev): -8.4840 -8.4840 -7.1047 -7.1047 -3.2243 -3.2243 -0.1815 -0.1815 1.2824 1.2824 1.6417 1.6417 3.1717 3.1717 3.5916 3.5916 5.2194 5.2194 6.5952 6.5952 7.7024 7.7024 8.1346 8.1346 10.4512 10.4512 k = 0.3523 0.2034-0.0000 ( 2539 PWs) bands (ev): -8.4557 -8.4557 -7.0877 -7.0877 -3.2627 -3.2627 -0.2021 -0.2021 1.2166 1.2166 1.6145 1.6145 3.1307 3.1307 3.5704 3.5704 5.2413 5.2413 6.5718 6.5718 7.7134 7.7134 8.1089 8.1089 10.5049 10.5049 k = 0.3636 0.2099-0.0000 ( 2543 PWs) bands (ev): -8.4284 -8.4284 -7.0714 -7.0714 -3.3006 -3.3006 -0.2192 -0.2192 1.1548 1.1548 1.5891 1.5891 3.0909 3.0909 3.5507 3.5507 5.2624 5.2624 6.5481 6.5481 7.7222 7.7222 8.0841 8.0841 10.5581 10.5581 k = 0.3750 0.2165-0.0000 ( 2537 PWs) bands (ev): -8.4024 -8.4024 -7.0559 -7.0559 -3.3375 -3.3375 -0.2332 -0.2332 1.0973 1.0973 1.5656 1.5656 3.0527 3.0527 3.5326 3.5326 5.2825 5.2825 6.5244 6.5244 7.7289 7.7289 8.0606 8.0606 10.6095 10.6095 k = 0.3864 0.2231-0.0000 ( 2533 PWs) bands (ev): -8.3777 -8.3777 -7.0414 -7.0414 -3.3731 -3.3731 -0.2444 -0.2444 1.0443 1.0443 1.5440 1.5440 3.0164 3.0164 3.5159 3.5159 5.3016 5.3016 6.5014 6.5014 7.7336 7.7336 8.0386 8.0386 10.6582 10.6582 k = 0.3977 0.2296-0.0000 ( 2537 PWs) bands (ev): -8.3546 -8.3546 -7.0279 -7.0279 -3.4068 -3.4068 -0.2534 -0.2534 0.9959 0.9959 1.5243 1.5243 2.9825 2.9825 3.5007 3.5007 5.3194 5.3194 6.4795 6.4795 7.7365 7.7365 8.0187 8.0187 10.7033 10.7033 k = 0.4091 0.2362-0.0000 ( 2535 PWs) bands (ev): -8.3332 -8.3332 -7.0156 -7.0156 -3.4382 -3.4382 -0.2603 -0.2603 0.9522 0.9522 1.5066 1.5066 2.9512 2.9512 3.4871 3.4871 5.3358 5.3358 6.4588 6.4588 7.7377 7.7377 8.0009 8.0009 10.7441 10.7441 k = 0.4205 0.2427-0.0000 ( 2527 PWs) bands (ev): -8.3139 -8.3139 -7.0045 -7.0045 -3.4669 -3.4669 -0.2656 -0.2656 0.9135 0.9135 1.4909 1.4909 2.9229 2.9229 3.4751 3.4751 5.3507 5.3507 6.4400 6.4400 7.7376 7.7376 7.9855 7.9855 10.7802 10.7802 k = 0.4318 0.2493-0.0000 ( 2531 PWs) bands (ev): -8.2968 -8.2968 -6.9947 -6.9947 -3.4927 -3.4927 -0.2695 -0.2695 0.8799 0.8799 1.4771 1.4771 2.8977 2.8977 3.4646 3.4646 5.3639 5.3639 6.4230 6.4230 7.7364 7.7364 7.9725 7.9725 10.8112 10.8112 k = 0.4432 0.2559-0.0000 ( 2525 PWs) bands (ev): -8.2819 -8.2819 -6.9863 -6.9863 -3.5150 -3.5150 -0.2724 -0.2724 0.8513 0.8513 1.4655 1.4655 2.8760 2.8760 3.4558 3.4558 5.3753 5.3753 6.4084 6.4084 7.7345 7.7345 7.9619 7.9619 10.8371 10.8371 k = 0.4545 0.2624-0.0000 ( 2519 PWs) bands (ev): -8.2695 -8.2695 -6.9793 -6.9793 -3.5337 -3.5337 -0.2744 -0.2744 0.8278 0.8278 1.4559 1.4559 2.8579 2.8579 3.4485 3.4485 5.3848 5.3848 6.3961 6.3961 7.7322 7.7322 7.9535 7.9535 10.8579 10.8579 k = 0.4659 0.2690-0.0000 ( 2518 PWs) bands (ev): -8.2598 -8.2598 -6.9738 -6.9738 -3.5486 -3.5486 -0.2758 -0.2758 0.8095 0.8095 1.4484 1.4484 2.8437 2.8437 3.4428 3.4428 5.3923 5.3923 6.3864 6.3864 7.7300 7.7300 7.9472 7.9472 10.8738 10.8738 k = 0.4773 0.2756-0.0000 ( 2526 PWs) bands (ev): -8.2528 -8.2528 -6.9699 -6.9699 -3.5593 -3.5593 -0.2767 -0.2767 0.7964 0.7964 1.4430 1.4430 2.8334 2.8334 3.4388 3.4388 5.3977 5.3977 6.3794 6.3794 7.7282 7.7282 7.9428 7.9428 10.8850 10.8850 k = 0.4886 0.2821-0.0000 ( 2524 PWs) bands (ev): -8.2485 -8.2485 -6.9675 -6.9675 -3.5658 -3.5658 -0.2771 -0.2771 0.7886 0.7886 1.4398 1.4398 2.8272 2.8272 3.4363 3.4363 5.4010 5.4010 6.3751 6.3751 7.7270 7.7270 7.9402 7.9402 10.8917 10.8917 k = 0.5000 0.2887-0.0000 ( 2522 PWs) bands (ev): -8.2471 -8.2471 -6.9667 -6.9667 -3.5679 -3.5679 -0.2773 -0.2773 0.7860 0.7860 1.4387 1.4387 2.8251 2.8251 3.4355 3.4355 5.4021 5.4021 6.3737 6.3737 7.7265 7.7265 7.9394 7.9394 10.8939 10.8939 k = 0.5000 0.2887-0.0000 ( 2522 PWs) bands (ev): -8.2471 -8.2471 -6.9667 -6.9667 -3.5679 -3.5679 -0.2773 -0.2773 0.7860 0.7860 1.4387 1.4387 2.8251 2.8251 3.4355 3.4355 5.4021 5.4021 6.3737 6.3737 7.7265 7.7265 7.9394 7.9394 10.8939 10.8939 k = 0.4936 0.2998-0.0000 ( 2530 PWs) bands (ev): -8.2468 -8.2466 -6.9665 -6.9665 -3.5703 -3.5655 -0.2786 -0.2751 0.7819 0.7914 1.3997 1.4611 2.7906 2.8732 3.4166 3.4449 5.3969 5.4087 6.3737 6.3819 7.7213 7.7325 7.9323 7.9490 10.8931 10.8965 k = 0.4872 0.3109-0.0000 ( 2528 PWs) bands (ev): -8.2457 -8.2454 -6.9658 -6.9658 -3.5725 -3.5629 -0.2791 -0.2719 0.7790 0.7982 1.3468 1.4650 2.7715 2.9321 3.3886 3.4447 5.3932 5.4167 6.3818 6.3981 7.7170 7.7362 7.9275 7.9640 10.8941 10.9007 k = 0.4808 0.3220-0.0000 ( 2528 PWs) bands (ev): -8.2438 -8.2434 -6.9647 -6.9647 -3.5746 -3.5602 -0.2786 -0.2679 0.7773 0.8063 1.2830 1.4502 2.7681 2.9985 3.3520 3.4354 5.3910 5.4257 6.3978 6.4220 7.7117 7.7339 7.9275 7.9884 10.8965 10.9058 k = 0.4744 0.3331-0.0000 ( 2524 PWs) bands (ev): -8.2412 -8.2406 -6.9631 -6.9631 -3.5766 -3.5574 -0.2773 -0.2630 0.7765 0.8157 1.2114 1.4179 2.7788 3.0690 3.3079 3.4181 5.3903 5.4357 6.4213 6.4531 7.7019 7.7232 7.9362 8.0253 10.8997 10.9110 k = 0.4679 0.3442-0.0000 ( 2524 PWs) bands (ev): -8.2379 -8.2371 -6.9611 -6.9611 -3.5785 -3.5546 -0.2752 -0.2573 0.7762 0.8264 1.1344 1.3711 2.8005 3.1398 3.2578 3.3950 5.3908 5.4464 6.4516 6.4906 7.6851 7.7048 7.9571 8.0746 10.9030 10.9155 k = 0.4615 0.3553-0.0000 ( 2528 PWs) bands (ev): -8.2338 -8.2329 -6.9587 -6.9586 -3.5804 -3.5517 -0.2723 -0.2507 0.7757 0.8381 1.0550 1.3130 2.8286 3.2034 3.2039 3.3725 5.3924 5.4575 6.4877 6.5332 7.6619 7.6812 7.9905 8.1350 10.9054 10.9183 k = 0.4551 0.3664-0.0000 ( 2528 PWs) bands (ev): -8.2291 -8.2281 -6.9559 -6.9558 -3.5823 -3.5489 -0.2686 -0.2434 0.7729 0.8505 0.9765 1.2474 2.8574 3.1501 3.2379 3.3718 5.3949 5.4689 6.5281 6.5791 7.6351 7.6562 8.0352 8.2042 10.9062 10.9186 k = 0.4487 0.3775-0.0000 ( 2530 PWs) bands (ev): -8.2239 -8.2226 -6.9527 -6.9527 -3.5842 -3.5461 -0.2642 -0.2352 0.7619 0.8627 0.9062 1.1776 2.8766 3.1049 3.2222 3.4140 5.3981 5.4805 6.5705 6.6259 7.6087 7.6337 8.0887 8.2804 10.9047 10.9159 k = 0.4423 0.3886-0.0000 ( 2528 PWs) bands (ev): -8.2180 -8.2166 -6.9492 -6.9492 -3.5862 -3.5435 -0.2591 -0.2264 0.7285 0.8594 0.8728 1.1080 2.8701 3.0833 3.1806 3.4749 5.4018 5.4921 6.6121 6.6701 7.5875 7.6185 8.1490 8.3617 10.9005 10.9096 k = 0.4359 0.3997-0.0000 ( 2524 PWs) bands (ev): -8.2117 -8.2102 -6.9455 -6.9455 -3.5883 -3.5410 -0.2534 -0.2169 0.6671 0.8423 0.8754 1.0459 2.8303 3.0922 3.1295 3.5383 5.4059 5.5036 6.6493 6.7078 7.5762 7.6153 8.2140 8.4463 10.8932 10.8996 k = 0.4295 0.4108-0.0000 ( 2518 PWs) bands (ev): -8.2049 -8.2033 -6.9415 -6.9415 -3.5905 -3.5388 -0.2471 -0.2069 0.5933 0.8402 0.8571 1.0059 2.7696 3.0741 3.1189 3.5998 5.4101 5.5150 6.6780 6.7351 7.5794 7.6287 8.2822 8.5328 10.8828 10.8857 k = 0.4231 0.4219-0.0000 ( 2518 PWs) bands (ev): -8.1979 -8.1960 -6.9373 -6.9373 -3.5929 -3.5369 -0.2403 -0.1963 0.5169 0.8101 0.8438 0.9971 2.6996 3.0167 3.1519 3.6576 5.4145 5.5262 6.6951 6.7491 7.6010 7.6618 8.3518 8.6195 10.8682 10.8694 k = 0.4167 0.4330-0.0000 ( 2522 PWs) bands (ev): -8.1905 -8.1885 -6.9331 -6.9330 -3.5954 -3.5353 -0.2331 -0.1853 0.4415 0.7476 0.8497 1.0070 2.6257 2.9585 3.1858 3.7111 5.4187 5.5371 6.6991 6.7492 7.6423 7.7150 8.4215 8.7051 10.8474 10.8535 k = 0.4103 0.4441-0.0000 ( 2510 PWs) bands (ev): -8.1830 -8.1809 -6.9287 -6.9286 -3.5982 -3.5341 -0.2256 -0.1740 0.3688 0.6814 0.8569 1.0245 2.5506 2.9009 3.2183 3.7599 5.4228 5.5478 6.6909 6.7374 7.7023 7.7863 8.4897 8.7882 10.8240 10.8357 k = 0.4038 0.4552-0.0000 ( 2510 PWs) bands (ev): -8.1754 -8.1731 -6.9243 -6.9242 -3.6012 -3.5333 -0.2177 -0.1625 0.2997 0.6160 0.8646 1.0455 2.4761 2.8447 3.2484 3.8039 5.4266 5.5580 6.6730 6.7164 7.7775 7.8721 8.5555 8.8676 10.7989 10.8168 k = 0.3974 0.4663-0.0000 ( 2512 PWs) bands (ev): -8.1678 -8.1655 -6.9199 -6.9199 -3.6044 -3.5329 -0.2097 -0.1509 0.2347 0.5535 0.8724 1.0685 2.4031 2.7909 3.2754 3.8430 5.4301 5.5679 6.6487 6.6897 7.8640 7.9682 8.6176 8.9421 10.7732 10.7982 k = 0.3910 0.4774-0.0000 ( 2512 PWs) bands (ev): -8.1604 -8.1579 -6.9157 -6.9156 -3.6078 -3.5330 -0.2015 -0.1393 0.1744 0.4949 0.8800 1.0923 2.3328 2.7401 3.2991 3.8772 5.4333 5.5772 6.6208 6.6599 7.9574 8.0705 8.6752 9.0109 10.7484 10.7813 k = 0.3846 0.4885-0.0000 ( 2508 PWs) bands (ev): -8.1532 -8.1507 -6.9116 -6.9115 -3.6113 -3.5335 -0.1932 -0.1279 0.1192 0.4408 0.8872 1.1165 2.2660 2.6930 3.3194 3.9066 5.4361 5.5860 6.5919 6.6294 8.0535 8.1750 8.7276 9.0730 10.7261 10.7680 k = 0.3782 0.4996-0.0000 ( 2504 PWs) bands (ev): -8.1464 -8.1438 -6.9077 -6.9077 -3.6149 -3.5344 -0.1849 -0.1169 0.0692 0.3920 0.8937 1.1403 2.2037 2.6504 3.3365 3.9314 5.4386 5.5941 6.5637 6.5998 8.1484 8.2778 8.7741 9.1280 10.7083 10.7602 k = 0.3718 0.5107-0.0000 ( 2508 PWs) bands (ev): -8.1402 -8.1374 -6.9041 -6.9041 -3.6185 -3.5356 -0.1766 -0.1065 0.0248 0.3488 0.8993 1.1631 2.1468 2.6126 3.3503 3.9518 5.4407 5.6014 6.5377 6.5725 8.2383 8.3753 8.8145 9.1753 10.6970 10.7601 k = 0.3654 0.5218-0.0000 ( 2504 PWs) bands (ev): -8.1345 -8.1317 -6.9009 -6.9009 -3.6219 -3.5370 -0.1684 -0.0971 -0.0141 0.3116 0.9040 1.1842 2.0963 2.5801 3.3611 3.9680 5.4425 5.6078 6.5147 6.5483 8.3197 8.4639 8.8484 9.2147 10.6940 10.7696 k = 0.3590 0.5329-0.0000 ( 2504 PWs) bands (ev): -8.1296 -8.1267 -6.8981 -6.8981 -3.6251 -3.5385 -0.1601 -0.0889 -0.0472 0.2807 0.9077 1.2028 2.0533 2.5533 3.3692 3.9804 5.4440 5.6132 6.4954 6.5279 8.3894 8.5400 8.8758 9.2463 10.7004 10.7902 k = 0.3526 0.5440-0.0000 ( 2510 PWs) bands (ev): -8.1256 -8.1226 -6.8959 -6.8959 -3.6279 -3.5400 -0.1519 -0.0822 -0.0747 0.2566 0.9103 1.2180 2.0188 2.5323 3.3749 3.9893 5.4452 5.6175 6.4802 6.5117 8.4450 8.6010 8.8967 9.2702 10.7156 10.8218 k = 0.3462 0.5551-0.0000 ( 2514 PWs) bands (ev): -8.1226 -8.1195 -6.8942 -6.8942 -3.6302 -3.5413 -0.1436 -0.0967 -0.0774 0.2393 0.9120 1.2292 1.9936 2.5174 3.3785 3.9951 5.4461 5.6207 6.4693 6.5001 8.4849 8.6448 8.9113 9.2867 10.7367 10.8615 k = 0.3397 0.5662-0.0000 ( 2516 PWs) bands (ev): -8.1207 -8.1176 -6.8931 -6.8931 -3.6316 -3.5422 -0.1351 -0.1134 -0.0745 0.2291 0.9128 1.2360 1.9784 2.5085 3.3804 3.9983 5.4467 5.6226 6.4628 6.4932 8.5085 8.6707 8.9197 9.2961 10.7567 10.9002 k = 0.3333 0.5774-0.0000 ( 2514 PWs) bands (ev): -8.1200 -8.1169 -6.8928 -6.8928 -3.6322 -3.5426 -0.1276 -0.1236 -0.0736 0.2258 0.9131 1.2381 1.9734 2.5055 3.3810 3.9992 5.4469 5.6232 6.4607 6.4909 8.5162 8.6791 8.9224 9.2992 10.7656 10.9185 k = 0.3333 0.5774-0.0000 ( 2514 PWs) bands (ev): -8.1200 -8.1169 -6.8928 -6.8928 -3.6322 -3.5426 -0.1276 -0.1236 -0.0736 0.2258 0.9131 1.2381 1.9734 2.5055 3.3810 3.9992 5.4469 5.6232 6.4607 6.4909 8.5162 8.6791 8.9224 9.2992 10.7656 10.9185 k = 0.3268 0.5660-0.0000 ( 2514 PWs) bands (ev): -8.1207 -8.1177 -6.8932 -6.8932 -3.6315 -3.5421 -0.1337 -0.1148 -0.0744 0.2291 0.9129 1.2361 1.9784 2.5085 3.3806 3.9984 5.4467 5.6225 6.4629 6.4932 8.5087 8.6710 8.9198 9.2962 10.7543 10.8968 k = 0.3203 0.5547-0.0000 ( 2514 PWs) bands (ev): -8.1229 -8.1199 -6.8944 -6.8944 -3.6295 -3.5406 -0.1379 -0.1024 -0.0767 0.2387 0.9128 1.2307 1.9929 2.5173 3.3795 3.9963 5.4459 5.6205 6.4692 6.5001 8.4875 8.6481 8.9124 9.2879 10.7208 10.8424 k = 0.3137 0.5434-0.0000 ( 2506 PWs) bands (ev): -8.1268 -8.1238 -6.8965 -6.8965 -3.6259 -3.5379 -0.1395 -0.0874 -0.0800 0.2540 0.9130 1.2230 2.0157 2.5315 3.3782 3.9934 5.4443 5.6171 6.4795 6.5112 8.4544 8.6129 8.9009 9.2747 10.6710 10.7733 k = 0.3072 0.5321-0.0000 ( 2512 PWs) bands (ev): -8.1323 -8.1294 -6.8996 -6.8996 -3.6205 -3.5337 -0.1395 -0.0840 -0.0689 0.2746 0.9140 1.2144 2.0456 2.5508 3.3771 3.9902 5.4420 5.6124 6.4935 6.5264 8.4115 8.5675 8.8859 9.2575 10.6116 10.6994 k = 0.3007 0.5207-0.0000 ( 2508 PWs) bands (ev): -8.1396 -8.1368 -6.9036 -6.9036 -3.6132 -3.5278 -0.1385 -0.0884 -0.0464 0.3000 0.9162 1.2059 2.0814 2.5749 3.3764 3.9871 5.4387 5.6063 6.5108 6.5451 8.3604 8.5139 8.8682 9.2368 10.5479 10.6254 k = 0.2941 0.5094-0.0000 ( 2512 PWs) bands (ev): -8.1487 -8.1459 -6.9087 -6.9087 -3.6037 -3.5201 -0.1373 -0.0930 -0.0196 0.3299 0.9200 1.1986 2.1222 2.6033 3.3765 3.9844 5.4342 5.5990 6.5312 6.5672 8.3029 8.4540 8.8482 9.2132 10.4832 10.5533 k = 0.2876 0.4981-0.0000 ( 2518 PWs) bands (ev): -8.1596 -8.1570 -6.9148 -6.9148 -3.5921 -3.5103 -0.1359 -0.0976 0.0118 0.3641 0.9259 1.1934 2.1671 2.6356 3.3776 3.9826 5.4286 5.5903 6.5543 6.5921 8.2402 8.3893 8.8265 9.1873 10.4196 10.4844 k = 0.2810 0.4868-0.0000 ( 2522 PWs) bands (ev): -8.1724 -8.1699 -6.9219 -6.9219 -3.5781 -3.4984 -0.1347 -0.1023 0.0478 0.4024 0.9341 1.1908 2.2153 2.6715 3.3798 3.9818 5.4216 5.5804 6.5798 6.6196 8.1738 8.3208 8.8035 9.1597 10.3586 10.4193 k = 0.2745 0.4755-0.0000 ( 2518 PWs) bands (ev): -8.1870 -8.1846 -6.9301 -6.9300 -3.5616 -3.4844 -0.1335 -0.1069 0.0881 0.4446 0.9450 1.1915 2.2662 2.7105 3.3834 3.9823 5.4133 5.5692 6.6075 6.6493 8.1045 8.2498 8.7798 9.1308 10.3010 10.3587 k = 0.2680 0.4641-0.0000 ( 2516 PWs) bands (ev): -8.2034 -8.2011 -6.9393 -6.9392 -3.5428 -3.4680 -0.1323 -0.1112 0.1326 0.4906 0.9590 1.1957 2.3195 2.7522 3.3884 3.9841 5.4035 5.5568 6.6368 6.6808 8.0332 8.1769 8.7557 9.1009 10.2474 10.3028 k = 0.2614 0.4528-0.0000 ( 2516 PWs) bands (ev): -8.2216 -8.2195 -6.9496 -6.9495 -3.5216 -3.4494 -0.1309 -0.1152 0.1811 0.5402 0.9764 1.2039 2.3745 2.7965 3.3948 3.9875 5.3921 5.5431 6.6676 6.7138 7.9607 8.1030 8.7315 9.0706 10.1985 10.2520 k = 0.2549 0.4415-0.0000 ( 2514 PWs) bands (ev): -8.2415 -8.2395 -6.9608 -6.9608 -3.4981 -3.4286 -0.1291 -0.1187 0.2332 0.5932 0.9974 1.2163 2.4311 2.8428 3.4028 3.9922 5.3793 5.5283 6.6994 6.7480 7.8876 8.0285 8.7076 9.0400 10.1544 10.2064 k = 0.2484 0.4302-0.0000 ( 2526 PWs) bands (ev): -8.2630 -8.2611 -6.9731 -6.9731 -3.4723 -3.4057 -0.1269 -0.1215 0.2889 0.6495 1.0223 1.2330 2.4889 2.8908 3.4122 3.9985 5.3650 5.5122 6.7319 6.7830 7.8145 7.9541 8.6841 9.0095 10.1154 10.1662 k = 0.2418 0.4189-0.0000 ( 2532 PWs) bands (ev): -8.2860 -8.2843 -6.9864 -6.9863 -3.4444 -3.3807 -0.1237 -0.1233 0.3477 0.7088 1.0511 1.2542 2.5476 2.9404 3.4231 4.0060 5.3492 5.4950 6.7647 6.8184 7.7420 7.8802 8.6614 8.9793 10.0818 10.1315 k = 0.2353 0.4075-0.0000 ( 2536 PWs) bands (ev): -8.3104 -8.3089 -7.0005 -7.0004 -3.4145 -3.3539 -0.1239 -0.1195 0.4095 0.7710 1.0841 1.2800 2.6070 2.9911 3.4352 4.0148 5.3319 5.4766 6.7975 6.8540 7.6705 7.8073 8.6395 8.9495 10.0534 10.1022 k = 0.2288 0.3962-0.0000 ( 2526 PWs) bands (ev): -8.3362 -8.3347 -7.0155 -7.0154 -3.3830 -3.3254 -0.1230 -0.1139 0.4739 0.8357 1.1214 1.3103 2.6668 3.0427 3.4485 4.0247 5.3134 5.4572 6.8298 6.8893 7.6007 7.7358 8.6187 8.9204 10.0304 10.0784 k = 0.2222 0.3849-0.0000 ( 2538 PWs) bands (ev): -8.3630 -8.3617 -7.0313 -7.0312 -3.3499 -3.2955 -0.1202 -0.1066 0.5408 0.9029 1.1630 1.3453 2.7268 3.0950 3.4629 4.0354 5.2935 5.4367 6.8610 6.9238 7.5329 7.6662 8.5990 8.8918 10.0127 10.0599 k = 0.2157 0.3736-0.0000 ( 2537 PWs) bands (ev): -8.3910 -8.3898 -7.0478 -7.0477 -3.3156 -3.2644 -0.1152 -0.0971 0.6099 0.9721 1.2089 1.3849 2.7869 3.1476 3.4782 4.0467 5.2724 5.4152 6.8904 6.9569 7.4682 7.5990 8.5804 8.8640 10.0000 10.0466 k = 0.2092 0.3623-0.0000 ( 2537 PWs) bands (ev): -8.4198 -8.4187 -7.0650 -7.0649 -3.2804 -3.2324 -0.1076 -0.0852 0.6808 1.0431 1.2592 1.4290 2.8467 3.2003 3.4943 4.0584 5.2503 5.3928 6.9171 6.9880 7.4073 7.5350 8.5630 8.8369 9.9923 10.0382 k = 0.2026 0.3509-0.0000 ( 2537 PWs) bands (ev): -8.4493 -8.4484 -7.0828 -7.0827 -3.2445 -3.1998 -0.0970 -0.0705 0.7534 1.1157 1.3139 1.4776 2.9060 3.2529 3.5111 4.0702 5.2272 5.3694 6.9396 7.0157 7.3518 7.4753 8.5467 8.8105 9.9891 10.0344 k = 0.1961 0.3396-0.0000 ( 2529 PWs) bands (ev): -8.4794 -8.4786 -7.1011 -7.1010 -3.2084 -3.1669 -0.0832 -0.0526 0.8274 1.1895 1.3727 1.5306 2.9648 3.3051 3.5284 4.0818 5.2033 5.3453 6.9555 7.0383 7.3039 7.4216 8.5314 8.7846 9.9902 10.0348 k = 0.1895 0.3283-0.0000 ( 2525 PWs) bands (ev): -8.5100 -8.5093 -7.1198 -7.1197 -3.1723 -3.1340 -0.0655 -0.0311 0.9026 1.2642 1.4358 1.5879 3.0227 3.3567 3.5460 4.0929 5.1786 5.3204 6.9620 7.0532 7.2665 7.3764 8.5170 8.7592 9.9953 10.0392 k = 0.1830 0.3170-0.0000 ( 2541 PWs) bands (ev): -8.5409 -8.5403 -7.1389 -7.1388 -3.1366 -3.1015 -0.0439 -0.0057 0.9785 1.3395 1.5028 1.6493 3.0795 3.4075 3.5639 4.1032 5.1533 5.2947 6.9561 7.0568 7.2424 7.3430 8.5033 8.7341 10.0037 10.0469 k = 0.1765 0.3057-0.0000 ( 2545 PWs) bands (ev): -8.5720 -8.5714 -7.1583 -7.1582 -3.1016 -3.0696 -0.0177 0.0240 1.0551 1.4150 1.5738 1.7146 3.1351 3.4572 3.5821 4.1124 5.1276 5.2684 6.9374 7.0466 7.2318 7.3238 8.4901 8.7090 10.0153 10.0575 k = 0.1699 0.2943-0.0000 ( 2549 PWs) bands (ev): -8.6031 -8.6026 -7.1778 -7.1777 -3.0677 -3.0387 0.0132 0.0583 1.1320 1.4904 1.6484 1.7836 3.1892 3.5056 3.6004 4.1201 5.1015 5.2415 6.9089 7.0232 7.2316 7.3176 8.4771 8.6837 10.0294 10.0706 k = 0.1634 0.2830-0.0000 ( 2553 PWs) bands (ev): -8.6340 -8.6336 -7.1974 -7.1973 -3.0350 -3.0090 0.0491 0.0974 1.2089 1.5654 1.7266 1.8562 3.2414 3.5526 3.6188 4.1262 5.0752 5.2141 6.8749 6.9909 7.2375 7.3201 8.4640 8.6579 10.0459 10.0859 k = 0.1569 0.2717-0.0000 ( 2545 PWs) bands (ev): -8.6647 -8.6644 -7.2170 -7.2169 -3.0039 -2.9807 0.0904 0.1415 1.2857 1.6395 1.8080 1.9320 3.2917 3.5978 3.6374 4.1302 5.0489 5.1862 6.8386 6.9540 7.2455 7.3265 8.4503 8.6313 10.0643 10.1029 k = 0.1503 0.2604-0.0000 ( 2537 PWs) bands (ev): -8.6951 -8.6948 -7.2365 -7.2364 -2.9746 -2.9541 0.1371 0.1909 1.3619 1.7123 1.8925 2.0108 3.3396 3.6412 3.6562 4.1319 5.0227 5.1579 6.8026 6.9157 7.2533 7.3332 8.4358 8.6035 10.0846 10.1216 k = 0.1438 0.2491-0.0000 ( 2537 PWs) bands (ev): -8.7249 -8.7247 -7.2558 -7.2558 -2.9472 -2.9292 0.1895 0.2456 1.4374 1.7835 1.9797 2.0922 3.3848 3.6753 3.6824 4.1310 4.9966 5.1291 6.7682 6.8778 7.2590 7.3379 8.4198 8.5742 10.1068 10.1419 k = 0.1373 0.2377-0.0000 ( 2535 PWs) bands (ev): -8.7542 -8.7540 -7.2749 -7.2749 -2.9219 -2.9063 0.2475 0.3057 1.5118 1.8527 2.0694 2.1759 3.4268 3.6950 3.7211 4.1273 4.9709 5.1001 6.7365 6.8416 7.2616 7.3392 8.4021 8.5430 10.1309 10.1639 k = 0.1307 0.2264-0.0000 ( 2539 PWs) bands (ev): -8.7828 -8.7826 -7.2937 -7.2937 -2.8987 -2.8853 0.3112 0.3711 1.5849 1.9195 2.1611 2.2614 3.4652 3.7155 3.7570 4.1207 4.9455 5.0706 6.7080 6.8079 7.2602 7.3359 8.3820 8.5095 10.1573 10.1879 k = 0.1242 0.2151-0.0000 ( 2543 PWs) bands (ev): -8.8106 -8.8104 -7.3121 -7.3120 -2.8778 -2.8664 0.3806 0.4418 1.6564 1.9834 2.2546 2.3483 3.4994 3.7371 3.7895 4.1114 4.9206 5.0410 6.6833 6.7772 7.2543 7.3275 8.3593 8.4736 10.1862 10.2143 k = 0.1176 0.2038-0.0000 ( 2547 PWs) bands (ev): -8.8374 -8.8373 -7.3300 -7.3299 -2.8590 -2.8494 0.4555 0.5177 1.7260 2.0442 2.3493 2.4360 3.5290 3.7601 3.8180 4.0998 4.8962 5.0110 6.6626 6.7500 7.2436 7.3136 8.3334 8.4348 10.2178 10.2432 k = 0.1111 0.1925-0.0000 ( 2539 PWs) bands (ev): -8.8633 -8.8632 -7.3473 -7.3473 -2.8423 -2.8343 0.5357 0.5986 1.7936 2.1015 2.4448 2.5238 3.5534 3.7849 3.8409 4.0871 4.8723 4.9809 6.6462 6.7264 7.2283 7.2944 8.3042 8.3931 10.2521 10.2746 k = 0.1046 0.1811-0.0000 ( 2543 PWs) bands (ev): -8.8881 -8.8880 -7.3640 -7.3640 -2.8277 -2.8211 0.6210 0.6841 1.8587 2.1550 2.5404 2.6110 3.5724 3.8115 3.8563 4.0752 4.8490 4.9505 6.6342 6.7067 7.2084 7.2700 8.2714 8.3484 10.2888 10.3082 k = 0.0980 0.1698-0.0000 ( 2557 PWs) bands (ev): -8.9118 -8.9117 -7.3800 -7.3800 -2.8149 -2.8096 0.7112 0.7741 1.9213 2.2044 2.6354 2.6965 3.5862 3.8398 3.8610 4.0672 4.8261 4.9201 6.6265 6.6910 7.1846 7.2411 8.2351 8.3007 10.3267 10.3431 k = 0.0915 0.1585-0.0000 ( 2557 PWs) bands (ev): -8.9342 -8.9342 -7.3953 -7.3953 -2.8040 -2.7997 0.8058 0.8681 1.9811 2.2495 2.7289 2.7792 3.5950 3.8527 3.8698 4.0660 4.8036 4.8896 6.6230 6.6793 7.1575 7.2085 8.1952 8.2503 10.3643 10.3776 k = 0.0850 0.1472-0.0000 ( 2549 PWs) bands (ev): -8.9554 -8.9554 -7.4098 -7.4098 -2.7947 -2.7913 0.9046 0.9657 2.0379 2.2902 2.8196 2.8575 3.5996 3.8313 3.9013 4.0721 4.7815 4.8590 6.6234 6.6713 7.1281 7.1733 8.1522 8.1976 10.3991 10.4093 k = 0.0784 0.1358-0.0000 ( 2557 PWs) bands (ev): -8.9752 -8.9752 -7.4234 -7.4234 -2.7869 -2.7842 1.0070 1.0665 2.0916 2.3263 2.9060 2.9293 3.6012 3.7996 3.9341 4.0839 4.7595 4.8285 6.6271 6.6669 7.0973 7.1367 8.1064 8.1430 10.4280 10.4353 k = 0.0719 0.1245-0.0000 ( 2557 PWs) bands (ev): -8.9936 -8.9936 -7.4361 -7.4361 -2.7804 -2.7784 1.1127 1.1700 2.1421 2.3578 2.9858 2.9920 3.6013 3.7616 3.9684 4.0994 4.7375 4.7979 6.6335 6.6654 7.0664 7.1001 8.0584 8.0872 10.4479 10.4527 k = 0.0654 0.1132-0.0000 ( 2559 PWs) bands (ev): -9.0106 -9.0106 -7.4479 -7.4479 -2.7750 -2.7735 1.2210 1.2755 2.1892 2.3846 3.0423 3.0554 3.6024 3.7218 4.0041 4.1174 4.7153 4.7674 6.6416 6.6663 7.0365 7.0647 8.0091 8.0310 10.4569 10.4598 k = 0.0588 0.1019-0.0000 ( 2551 PWs) bands (ev): -9.0261 -9.0261 -7.4587 -7.4587 -2.7707 -2.7696 1.3313 1.3824 2.2327 2.4066 3.0768 3.1099 3.6070 3.6855 4.0414 4.1374 4.6927 4.7368 6.6504 6.6686 7.0091 7.0319 7.9594 7.9755 10.4547 10.4564 k = 0.0523 0.0906-0.0000 ( 2559 PWs) bands (ev): -9.0401 -9.0401 -7.4684 -7.4684 -2.7672 -2.7665 1.4430 1.4899 2.2726 2.4239 3.0926 3.1426 3.6174 3.6595 4.0804 4.1592 4.6695 4.7059 6.6586 6.6713 6.9852 7.0032 7.9103 7.9217 10.4431 10.4440 k = 0.0458 0.0792-0.0000 ( 2555 PWs) bands (ev): -9.0525 -9.0525 -7.4771 -7.4771 -2.7645 -2.7640 1.5551 1.5970 2.3087 2.4364 3.0893 3.1479 3.6340 3.6496 4.1213 4.1833 4.6453 4.6746 6.6650 6.6734 6.9661 6.9795 7.8631 7.8707 10.4244 10.4249 k = 0.0392 0.0679-0.0000 ( 2563 PWs) bands (ev): -9.0633 -9.0633 -7.4847 -7.4847 -2.7624 -2.7621 1.6666 1.7027 2.3406 2.4439 3.0690 3.1254 3.6549 3.6563 4.1638 4.2099 4.6199 4.6427 6.6688 6.6739 6.9523 6.9616 7.8189 7.8236 10.4015 10.4018 k = 0.0327 0.0566-0.0000 ( 2559 PWs) bands (ev): -9.0725 -9.0725 -7.4911 -7.4911 -2.7608 -2.7606 1.7759 1.8053 2.3679 2.4464 3.0356 3.0815 3.6741 3.6776 4.2077 4.2395 4.5930 4.6098 6.6697 6.6725 6.9436 6.9496 7.7789 7.7816 10.3772 10.3773 k = 0.0261 0.0453-0.0000 ( 2551 PWs) bands (ev): -9.0800 -9.0800 -7.4964 -7.4964 -2.7596 -2.7595 1.8810 1.9027 2.3896 2.4435 2.9941 3.0257 3.6959 3.6994 4.2523 4.2721 4.5642 4.5757 6.6682 6.6696 6.9393 6.9426 7.7443 7.7457 10.3537 10.3538 k = 0.0196 0.0340-0.0000 ( 2547 PWs) bands (ev): -9.0859 -9.0859 -7.5005 -7.5005 -2.7588 -2.7588 1.9784 1.9921 2.4043 2.4353 2.9499 2.9674 3.7161 3.7181 4.2969 4.3076 4.5334 4.5403 6.6653 6.6658 6.9379 6.9394 7.7163 7.7168 10.3332 10.3332 k = 0.0131 0.0226-0.0000 ( 2543 PWs) bands (ev): -9.0902 -9.0902 -7.5035 -7.5035 -2.7582 -2.7582 2.0624 2.0685 2.4105 2.4230 2.9094 2.9159 3.7317 3.7324 4.3407 4.3451 4.5003 4.5036 6.6621 6.6623 6.9381 6.9385 7.6955 7.6957 10.3172 10.3172 k = 0.0065 0.0113-0.0000 ( 2539 PWs) bands (ev): -9.0927 -9.0927 -7.5053 -7.5053 -2.7579 -2.7579 2.1227 2.1238 2.4085 2.4106 2.8798 2.8807 3.7413 3.7414 4.3825 4.3835 4.4653 4.4661 6.6598 6.6598 6.9386 6.9386 7.6828 7.6828 10.3072 10.3072 k = 0.0000 0.0000 0.0000 ( 2539 PWs) bands (ev): -9.0935 -9.0935 -7.5059 -7.5059 -2.7578 -2.7578 2.1452 2.1452 2.4053 2.4053 2.8685 2.8685 3.7445 3.7445 4.4129 4.4129 4.4371 4.4371 6.6589 6.6589 6.9388 6.9388 7.6785 7.6785 10.3037 10.3037 k = 0.0000 0.0000 0.0000 ( 2539 PWs) bands (ev): -9.0935 -9.0935 -7.5059 -7.5059 -2.7578 -2.7578 2.1452 2.1452 2.4053 2.4053 2.8685 2.8685 3.7445 3.7445 4.4129 4.4129 4.4371 4.4371 6.6589 6.6589 6.9388 6.9388 7.6785 7.6785 10.3037 10.3037 k = 0.0000 0.0000 0.0129 ( 2539 PWs) bands (ev): -9.0927 -9.0927 -7.5078 -7.5078 -2.7546 -2.7546 2.1445 2.1445 2.4050 2.4050 2.8692 2.8692 3.7420 3.7420 4.4109 4.4109 4.4355 4.4355 6.6595 6.6595 6.9395 6.9397 7.6740 7.6740 10.3084 10.3084 k = 0.0000 0.0000 0.0257 ( 2539 PWs) bands (ev): -9.0903 -9.0903 -7.5135 -7.5135 -2.7449 -2.7449 2.1424 2.1424 2.4041 2.4041 2.8713 2.8714 3.7345 3.7345 4.4050 4.4050 4.4307 4.4307 6.6613 6.6613 6.9419 6.9423 7.6608 7.6608 10.3225 10.3225 k = 0.0000 0.0000 0.0386 ( 2539 PWs) bands (ev): -9.0862 -9.0862 -7.5229 -7.5229 -2.7290 -2.7290 2.1386 2.1386 2.4029 2.4029 2.8749 2.8750 3.7221 3.7221 4.3954 4.3954 4.4227 4.4227 6.6642 6.6642 6.9457 6.9463 7.6396 7.6396 10.3455 10.3455 k = 0.0000 0.0000 0.0514 ( 2539 PWs) bands (ev): -9.0805 -9.0805 -7.5359 -7.5359 -2.7069 -2.7069 2.1327 2.1327 2.4017 2.4017 2.8798 2.8799 3.7047 3.7047 4.3826 4.3826 4.4117 4.4118 6.6681 6.6681 6.9511 6.9519 7.6112 7.6112 10.3768 10.3768 k = 0.0000 0.0000 0.0643 ( 2533 PWs) bands (ev): -9.0733 -9.0733 -7.5523 -7.5523 -2.6791 -2.6791 2.1241 2.1241 2.4011 2.4011 2.8861 2.8862 3.6827 3.6827 4.3671 4.3671 4.3979 4.3980 6.6730 6.6730 6.9578 6.9587 7.5771 7.5771 10.4157 10.4157 k = 0.0000 0.0000 0.0772 ( 2551 PWs) bands (ev): -9.0645 -9.0645 -7.5718 -7.5718 -2.6458 -2.6458 2.1124 2.1124 2.4016 2.4016 2.8936 2.8938 3.6560 3.6560 4.3496 4.3496 4.3814 4.3815 6.6787 6.6787 6.9657 6.9668 7.5384 7.5384 10.4614 10.4614 k = 0.0000 0.0000 0.0900 ( 2539 PWs) bands (ev): -9.0543 -9.0543 -7.5941 -7.5941 -2.6076 -2.6076 2.0969 2.0969 2.4038 2.4038 2.9024 2.9026 3.6251 3.6251 4.3307 4.3307 4.3626 4.3628 6.6851 6.6851 6.9746 6.9759 7.4966 7.4966 10.5133 10.5133 k = 0.0000 0.0000 0.1029 ( 2539 PWs) bands (ev): -9.0428 -9.0428 -7.6189 -7.6189 -2.5650 -2.5650 2.0773 2.0773 2.4080 2.4080 2.9123 2.9126 3.5903 3.5903 4.3111 4.3111 4.3417 4.3419 6.6919 6.6919 6.9844 6.9857 7.4527 7.4527 10.5707 10.5707 k = 0.0000 0.0000 0.1158 ( 2539 PWs) bands (ev): -9.0299 -9.0299 -7.6458 -7.6458 -2.5185 -2.5185 2.0534 2.0534 2.4145 2.4145 2.9233 2.9236 3.5521 3.5521 4.2912 4.2912 4.3191 4.3192 6.6991 6.6991 6.9948 6.9963 7.4081 7.4081 10.6332 10.6332 k = 0.0000 0.0000 0.1286 ( 2521 PWs) bands (ev): -9.0159 -9.0159 -7.6745 -7.6745 -2.4687 -2.4687 2.0253 2.0253 2.4235 2.4235 2.9352 2.9355 3.5110 3.5110 4.2717 4.2717 4.2950 4.2952 6.7063 6.7063 7.0057 7.0072 7.3637 7.3637 10.7001 10.7001 k = 0.0000 0.0000 0.1415 ( 2509 PWs) bands (ev): -9.0009 -9.0009 -7.7046 -7.7046 -2.4164 -2.4164 1.9933 1.9933 2.4348 2.4348 2.9479 2.9483 3.4677 3.4677 4.2528 4.2528 4.2698 4.2700 6.7134 6.7134 7.0169 7.0184 7.3203 7.3203 10.7709 10.7709 k = 0.0000 0.0000 0.1543 ( 2508 PWs) bands (ev): -8.9849 -8.9849 -7.7357 -7.7357 -2.3625 -2.3625 1.9578 1.9578 2.4484 2.4484 2.9613 2.9616 3.4229 3.4229 4.2349 4.2349 4.2440 4.2442 6.7202 6.7202 7.0281 7.0296 7.2788 7.2788 10.8452 10.8452 k = 0.0000 0.0000 0.1672 ( 2520 PWs) bands (ev): -8.9683 -8.9683 -7.7672 -7.7672 -2.3075 -2.3075 1.9195 1.9195 2.4640 2.4640 2.9751 2.9755 3.3771 3.3771 4.2178 4.2180 4.2182 4.2182 6.7265 6.7265 7.0391 7.0406 7.2396 7.2396 10.9225 10.9225 k = 0.0000 0.0000 0.1801 ( 2520 PWs) bands (ev): -8.9512 -8.9512 -7.7987 -7.7987 -2.2526 -2.2526 1.8792 1.8792 2.4815 2.4815 2.9892 2.9895 3.3312 3.3312 4.1917 4.1919 4.2029 4.2029 6.7320 6.7320 7.0499 7.0513 7.2033 7.2033 11.0023 11.0023 k = 0.0000 0.0000 0.1929 ( 2520 PWs) bands (ev): -8.9339 -8.9339 -7.8298 -7.8298 -2.1984 -2.1984 1.8378 1.8378 2.5005 2.5005 3.0033 3.0036 3.2856 3.2856 4.1662 4.1664 4.1889 4.1889 6.7367 6.7367 7.0601 7.0615 7.1704 7.1704 11.0841 11.0841 k = 0.0000 0.0000 0.2058 ( 2526 PWs) bands (ev): -8.9167 -8.9167 -7.8599 -7.8599 -2.1462 -2.1462 1.7963 1.7963 2.5208 2.5208 3.0172 3.0175 3.2411 3.2411 4.1416 4.1418 4.1765 4.1765 6.7403 6.7403 7.0697 7.0710 7.1411 7.1411 11.1673 11.1673 k = 0.0000 0.0000 0.2186 ( 2544 PWs) bands (ev): -8.9000 -8.9000 -7.8885 -7.8885 -2.0967 -2.0967 1.7558 1.7558 2.5420 2.5420 3.0305 3.0308 3.1982 3.1982 4.1184 4.1187 4.1655 4.1655 6.7429 6.7429 7.0785 7.0797 7.1157 7.1157 11.2514 11.2514 k = 0.0000 0.0000 0.2315 ( 2544 PWs) bands (ev): -8.8841 -8.8841 -7.9150 -7.9150 -2.0512 -2.0512 1.7175 1.7175 2.5636 2.5636 3.0430 3.0433 3.1575 3.1575 4.0971 4.0974 4.1561 4.1561 6.7446 6.7446 7.0865 7.0875 7.0941 7.0941 11.3355 11.3355 k = 0.0000 0.0000 0.2444 ( 2538 PWs) bands (ev): -8.8695 -8.8695 -7.9389 -7.9389 -2.0105 -2.0105 1.6826 1.6826 2.5851 2.5851 3.0544 3.0546 3.1198 3.1198 4.0782 4.0783 4.1482 4.1482 6.7453 6.7453 7.0764 7.0764 7.0934 7.0943 11.4188 11.4188 k = 0.0000 0.0000 0.2572 ( 2538 PWs) bands (ev): -8.8567 -8.8567 -7.9594 -7.9594 -1.9756 -1.9756 1.6522 1.6522 2.6056 2.6056 3.0642 3.0644 3.0860 3.0860 4.0619 4.0621 4.1417 4.1417 6.7454 6.7454 7.0624 7.0624 7.0992 7.0999 11.5000 11.5000 k = 0.0000 0.0000 0.2701 ( 2526 PWs) bands (ev): -8.8460 -8.8460 -7.9761 -7.9761 -1.9474 -1.9474 1.6273 1.6273 2.6241 2.6241 3.0572 3.0572 3.0723 3.0725 4.0488 4.0489 4.1367 4.1367 6.7450 6.7450 7.0518 7.0518 7.1038 7.1044 11.5769 11.5769 k = 0.0000 0.0000 0.2829 ( 2520 PWs) bands (ev): -8.8381 -8.8381 -7.9885 -7.9885 -1.9267 -1.9267 1.6089 1.6089 2.6390 2.6390 3.0347 3.0347 3.0783 3.0784 4.0392 4.0393 4.1332 4.1332 6.7446 6.7446 7.0445 7.0445 7.1072 7.1075 11.6453 11.6453 k = 0.0000 0.0000 0.2958 ( 2520 PWs) bands (ev): -8.8331 -8.8331 -7.9961 -7.9961 -1.9140 -1.9140 1.5975 1.5975 2.6490 2.6490 3.0204 3.0204 3.0820 3.0821 4.0333 4.0333 4.1311 4.1311 6.7441 6.7441 7.0402 7.0402 7.1092 7.1094 11.6966 11.6966 k = 0.0000 0.0000 0.3087 ( 2532 PWs) bands (ev): -8.8315 -8.8315 -7.9987 -7.9987 -1.9098 -1.9098 1.5937 1.5937 2.6525 2.6525 3.0154 3.0154 3.0833 3.0833 4.0313 4.0313 4.1304 4.1304 6.7440 6.7440 7.0388 7.0388 7.1100 7.1100 11.7168 11.7168 k = 0.0000 0.0000 0.3087 ( 2532 PWs) bands (ev): -8.8315 -8.8315 -7.9987 -7.9987 -1.9098 -1.9098 1.5937 1.5937 2.6525 2.6525 3.0154 3.0154 3.0833 3.0833 4.0313 4.0313 4.1304 4.1304 6.7440 6.7440 7.0388 7.0388 7.1100 7.1100 11.7168 11.7168 k = 0.0114 0.0066 0.3087 ( 2524 PWs) bands (ev): -8.8306 -8.8306 -7.9981 -7.9981 -1.9109 -1.9109 1.5937 1.5937 2.6449 2.6449 2.9986 2.9986 3.0952 3.0952 4.0265 4.0265 4.1362 4.1362 6.7475 6.7475 7.0435 7.0435 7.1107 7.1107 11.7237 11.7237 k = 0.0227 0.0131 0.3087 ( 2528 PWs) bands (ev): -8.8279 -8.8279 -7.9963 -7.9963 -1.9143 -1.9143 1.5939 1.5939 2.6222 2.6222 2.9659 2.9659 3.1136 3.1136 4.0120 4.0120 4.1538 4.1538 6.7577 6.7577 7.0572 7.0572 7.1132 7.1132 11.7438 11.7438 k = 0.0341 0.0197 0.3087 ( 2532 PWs) bands (ev): -8.8234 -8.8234 -7.9934 -7.9934 -1.9201 -1.9201 1.5940 1.5940 2.5848 2.5848 2.9308 2.9308 3.1257 3.1257 3.9882 3.9882 4.1822 4.1822 6.7733 6.7733 7.0783 7.0783 7.1200 7.1200 11.7746 11.7746 k = 0.0455 0.0262 0.3087 ( 2532 PWs) bands (ev): -8.8172 -8.8172 -7.9893 -7.9893 -1.9282 -1.9282 1.5941 1.5941 2.5344 2.5344 2.8971 2.8971 3.1279 3.1279 3.9566 3.9566 4.2194 4.2194 6.7925 6.7925 7.1000 7.1000 7.1385 7.1385 11.7376 11.7376 k = 0.0568 0.0328 0.3087 ( 2536 PWs) bands (ev): -8.8091 -8.8091 -7.9840 -7.9840 -1.9387 -1.9387 1.5939 1.5939 2.4735 2.4735 2.8654 2.8654 3.1191 3.1191 3.9190 3.9190 4.2630 4.2630 6.8135 6.8135 7.1163 7.1163 7.1756 7.1756 11.6408 11.6408 k = 0.0682 0.0394 0.3087 ( 2544 PWs) bands (ev): -8.7994 -8.7994 -7.9776 -7.9776 -1.9517 -1.9517 1.5931 1.5931 2.4051 2.4051 2.8350 2.8350 3.0990 3.0990 3.8774 3.8774 4.3102 4.3102 6.8346 6.8346 7.1329 7.1329 7.2257 7.2257 11.5459 11.5459 k = 0.0795 0.0459 0.3087 ( 2544 PWs) bands (ev): -8.7879 -8.7879 -7.9701 -7.9701 -1.9673 -1.9673 1.5915 1.5915 2.3322 2.3322 2.8052 2.8052 3.0681 3.0681 3.8337 3.8337 4.3583 4.3583 6.8551 6.8551 7.1541 7.1541 7.2841 7.2841 11.4559 11.4559 k = 0.0909 0.0525 0.3087 ( 2542 PWs) bands (ev): -8.7747 -8.7747 -7.9615 -7.9615 -1.9855 -1.9855 1.5886 1.5886 2.2572 2.2572 2.7752 2.7752 3.0270 3.0270 3.7897 3.7897 4.4049 4.4049 6.8749 6.8749 7.1813 7.1813 7.3478 7.3478 11.3722 11.3722 k = 0.1023 0.0590 0.3087 ( 2538 PWs) bands (ev): -8.7599 -8.7599 -7.9518 -7.9518 -2.0064 -2.0064 1.5838 1.5838 2.1823 2.1823 2.7445 2.7445 2.9770 2.9770 3.7464 3.7464 4.4479 4.4479 6.8948 6.8948 7.2146 7.2146 7.4145 7.4145 11.2962 11.2962 k = 0.1136 0.0656 0.3087 ( 2542 PWs) bands (ev): -8.7434 -8.7434 -7.9411 -7.9411 -2.0302 -2.0302 1.5765 1.5765 2.1092 2.1092 2.7126 2.7126 2.9196 2.9196 3.7047 3.7047 4.4857 4.4857 6.9158 6.9158 7.2534 7.2534 7.4820 7.4820 11.2288 11.2288 k = 0.1250 0.0722 0.3087 ( 2546 PWs) bands (ev): -8.7253 -8.7253 -7.9295 -7.9295 -2.0569 -2.0569 1.5658 1.5658 2.0395 2.0395 2.6789 2.6789 2.8571 2.8571 3.6648 3.6648 4.5168 4.5168 6.9389 6.9389 7.2969 7.2969 7.5482 7.5482 11.1709 11.1709 k = 0.1364 0.0787 0.3087 ( 2544 PWs) bands (ev): -8.7057 -8.7057 -7.9169 -7.9169 -2.0865 -2.0865 1.5508 1.5508 1.9743 1.9743 2.6421 2.6421 2.7927 2.7927 3.6270 3.6270 4.5405 4.5405 6.9650 6.9650 7.3441 7.3441 7.6112 7.6112 11.1235 11.1235 k = 0.1477 0.0853 0.3087 ( 2544 PWs) bands (ev): -8.6846 -8.6846 -7.9034 -7.9034 -2.1192 -2.1192 1.5306 1.5306 1.9147 1.9147 2.5996 2.5996 2.7309 2.7309 3.5909 3.5909 4.5560 4.5560 6.9945 6.9945 7.3941 7.3941 7.6693 7.6693 11.0870 11.0870 k = 0.1591 0.0919 0.3087 ( 2550 PWs) bands (ev): -8.6620 -8.6620 -7.8890 -7.8890 -2.1549 -2.1549 1.5048 1.5048 1.8609 1.8609 2.5480 2.5480 2.6772 2.6772 3.5565 3.5565 4.5635 4.5635 7.0272 7.0272 7.4459 7.4459 7.7213 7.7213 11.0618 11.0618 k = 0.1705 0.0984 0.3087 ( 2550 PWs) bands (ev): -8.6381 -8.6381 -7.8739 -7.8739 -2.1936 -2.1936 1.4735 1.4735 1.8124 1.8124 2.4866 2.4866 2.6345 2.6345 3.5234 3.5234 4.5629 4.5629 7.0627 7.0627 7.4985 7.4985 7.7661 7.7661 11.0476 11.0476 k = 0.1818 0.1050 0.3087 ( 2552 PWs) bands (ev): -8.6129 -8.6129 -7.8581 -7.8581 -2.2353 -2.2353 1.4375 1.4375 1.7677 1.7677 2.4193 2.4193 2.6010 2.6010 3.4914 3.4914 4.5549 4.5549 7.1001 7.1001 7.5508 7.5508 7.8035 7.8035 11.0438 11.0438 k = 0.1932 0.1115 0.3087 ( 2548 PWs) bands (ev): -8.5864 -8.5864 -7.8416 -7.8416 -2.2800 -2.2800 1.3982 1.3982 1.7249 1.7249 2.3505 2.3505 2.5742 2.5742 3.4605 3.4605 4.5401 4.5401 7.1383 7.1383 7.6014 7.6014 7.8338 7.8338 11.0489 11.0489 k = 0.2045 0.1181 0.3087 ( 2548 PWs) bands (ev): -8.5588 -8.5588 -7.8245 -7.8245 -2.3274 -2.3274 1.3569 1.3569 1.6817 1.6817 2.2836 2.2836 2.5525 2.5525 3.4304 3.4304 4.5193 4.5193 7.1764 7.1764 7.6482 7.6482 7.8586 7.8586 11.0607 11.0607 k = 0.2159 0.1247 0.3087 ( 2544 PWs) bands (ev): -8.5301 -8.5301 -7.8069 -7.8069 -2.3775 -2.3775 1.3149 1.3149 1.6367 1.6367 2.2206 2.2206 2.5353 2.5353 3.4011 3.4011 4.4933 4.4933 7.2130 7.2130 7.6878 7.6878 7.8809 7.8809 11.0761 11.0761 k = 0.2273 0.1312 0.3087 ( 2540 PWs) bands (ev): -8.5004 -8.5004 -7.7888 -7.7888 -2.4300 -2.4300 1.2727 1.2727 1.5891 1.5891 2.1624 2.1624 2.5223 2.5223 3.3725 3.3725 4.4628 4.4628 7.2470 7.2470 7.7160 7.7160 7.9050 7.9050 11.0911 11.0911 k = 0.2386 0.1378 0.3087 ( 2540 PWs) bands (ev): -8.4700 -8.4700 -7.7704 -7.7704 -2.4847 -2.4847 1.2305 1.2305 1.5390 1.5390 2.1094 2.1094 2.5134 2.5134 3.3447 3.3447 4.4289 4.4289 7.2776 7.2776 7.7294 7.7294 7.9349 7.9349 11.1014 11.1014 k = 0.2500 0.1443 0.3087 ( 2534 PWs) bands (ev): -8.4387 -8.4387 -7.7517 -7.7517 -2.5413 -2.5413 1.1880 1.1880 1.4876 1.4876 2.0615 2.0615 2.5083 2.5083 3.3176 3.3176 4.3921 4.3921 7.3038 7.3038 7.7281 7.7281 7.9710 7.9710 11.1033 11.1033 k = 0.2614 0.1509 0.3087 ( 2542 PWs) bands (ev): -8.4069 -8.4069 -7.7329 -7.7329 -2.5995 -2.5995 1.1445 1.1445 1.4369 1.4369 2.0179 2.0179 2.5067 2.5067 3.2912 3.2912 4.3533 4.3533 7.3252 7.3252 7.7150 7.7150 8.0111 8.0111 11.0940 11.0940 k = 0.2727 0.1575 0.3087 ( 2540 PWs) bands (ev): -8.3746 -8.3746 -7.7139 -7.7139 -2.6590 -2.6590 1.0988 1.0988 1.3889 1.3889 1.9781 1.9781 2.5085 2.5085 3.2657 3.2657 4.3129 4.3129 7.3414 7.3414 7.6933 7.6933 8.0527 8.0527 11.0732 11.0732 k = 0.2841 0.1640 0.3087 ( 2536 PWs) bands (ev): -8.3420 -8.3420 -7.6950 -7.6950 -2.7193 -2.7193 1.0502 1.0502 1.3459 1.3459 1.9413 1.9413 2.5131 2.5131 3.2410 3.2410 4.2717 4.2717 7.3523 7.3523 7.6655 7.6655 8.0942 8.0942 11.0418 11.0418 k = 0.2955 0.1706 0.3087 ( 2550 PWs) bands (ev): -8.3092 -8.3092 -7.6762 -7.6762 -2.7801 -2.7801 0.9981 0.9981 1.3091 1.3091 1.9070 1.9070 2.5201 2.5201 3.2173 3.2173 4.2301 4.2301 7.3579 7.3579 7.6334 7.6334 8.1345 8.1345 11.0021 11.0021 k = 0.3068 0.1771 0.3087 ( 2546 PWs) bands (ev): -8.2765 -8.2765 -7.6576 -7.6576 -2.8410 -2.8410 0.9430 0.9430 1.2789 1.2789 1.8748 1.8748 2.5292 2.5292 3.1945 3.1945 4.1886 4.1886 7.3585 7.3585 7.5984 7.5984 8.1730 8.1730 10.9566 10.9566 k = 0.3182 0.1837 0.3087 ( 2546 PWs) bands (ev): -8.2439 -8.2439 -7.6393 -7.6393 -2.9016 -2.9016 0.8856 0.8856 1.2552 1.2552 1.8445 1.8445 2.5400 2.5400 3.1727 3.1727 4.1476 4.1476 7.3546 7.3546 7.5617 7.5617 8.2093 8.2093 10.9075 10.9075 k = 0.3295 0.1903 0.3087 ( 2542 PWs) bands (ev): -8.2117 -8.2117 -7.6214 -7.6214 -2.9613 -2.9613 0.8272 0.8272 1.2371 1.2371 1.8159 1.8159 2.5519 2.5519 3.1520 3.1520 4.1075 4.1075 7.3466 7.3466 7.5243 7.5243 8.2433 8.2433 10.8566 10.8566 k = 0.3409 0.1968 0.3087 ( 2538 PWs) bands (ev): -8.1800 -8.1800 -7.6040 -7.6040 -3.0198 -3.0198 0.7690 0.7690 1.2238 1.2238 1.7889 1.7889 2.5647 2.5647 3.1325 3.1325 4.0686 4.0686 7.3349 7.3349 7.4869 7.4869 8.2747 8.2747 10.8053 10.8053 k = 0.3523 0.2034 0.3087 ( 2534 PWs) bands (ev): -8.1492 -8.1492 -7.5873 -7.5873 -3.0767 -3.0767 0.7120 0.7120 1.2144 1.2144 1.7634 1.7634 2.5779 2.5779 3.1143 3.1143 4.0311 4.0311 7.3202 7.3202 7.4503 7.4503 8.3036 8.3036 10.7548 10.7548 k = 0.3636 0.2099 0.3087 ( 2528 PWs) bands (ev): -8.1193 -8.1193 -7.5713 -7.5713 -3.1315 -3.1315 0.6570 0.6570 1.2082 1.2082 1.7395 1.7395 2.5913 2.5913 3.0972 3.0972 3.9955 3.9955 7.3029 7.3029 7.4153 7.4153 8.3299 8.3299 10.7059 10.7059 k = 0.3750 0.2165 0.3087 ( 2532 PWs) bands (ev): -8.0907 -8.0907 -7.5561 -7.5561 -3.1839 -3.1839 0.6046 0.6046 1.2047 1.2047 1.7172 1.7172 2.6044 2.6044 3.0815 3.0815 3.9619 3.9619 7.2835 7.2835 7.3824 7.3824 8.3537 8.3537 10.6593 10.6593 k = 0.3864 0.2231 0.3087 ( 2528 PWs) bands (ev): -8.0636 -8.0636 -7.5419 -7.5419 -3.2333 -3.2333 0.5554 0.5554 1.2032 1.2032 1.6966 1.6966 2.6171 2.6171 3.0672 3.0672 3.9305 3.9305 7.2626 7.2626 7.3522 7.3522 8.3750 8.3750 10.6155 10.6155 k = 0.3977 0.2296 0.3087 ( 2524 PWs) bands (ev): -8.0381 -8.0381 -7.5287 -7.5287 -3.2794 -3.2794 0.5099 0.5099 1.2034 1.2034 1.6776 1.6776 2.6292 2.6292 3.0543 3.0543 3.9015 3.9015 7.2408 7.2408 7.3249 7.3249 8.3940 8.3940 10.5750 10.5750 k = 0.4091 0.2362 0.3087 ( 2518 PWs) bands (ev): -8.0146 -8.0146 -7.5166 -7.5166 -3.3218 -3.3218 0.4684 0.4684 1.2047 1.2047 1.6604 1.6604 2.6403 2.6403 3.0428 3.0428 3.8752 3.8752 7.2189 7.2189 7.3007 7.3007 8.4107 8.4107 10.5381 10.5381 k = 0.4205 0.2427 0.3087 ( 2518 PWs) bands (ev): -7.9932 -7.9932 -7.5057 -7.5057 -3.3601 -3.3601 0.4311 0.4311 1.2069 1.2069 1.6450 1.6450 2.6503 2.6503 3.0328 3.0328 3.8516 3.8516 7.1976 7.1976 7.2795 7.2795 8.4252 8.4252 10.5049 10.5049 k = 0.4318 0.2493 0.3087 ( 2514 PWs) bands (ev): -7.9742 -7.9742 -7.4961 -7.4961 -3.3941 -3.3941 0.3984 0.3984 1.2095 1.2095 1.6314 1.6314 2.6592 2.6592 3.0242 3.0242 3.8310 3.8310 7.1778 7.1778 7.2611 7.2611 8.4375 8.4375 10.4759 10.4759 k = 0.4432 0.2559 0.3087 ( 2518 PWs) bands (ev): -7.9577 -7.9577 -7.4879 -7.4879 -3.4234 -3.4234 0.3704 0.3704 1.2123 1.2123 1.6198 1.6198 2.6668 2.6668 3.0170 3.0170 3.8133 3.8133 7.1600 7.1600 7.2456 7.2456 8.4478 8.4478 10.4510 10.4510 k = 0.4545 0.2624 0.3087 ( 2514 PWs) bands (ev): -7.9440 -7.9440 -7.4810 -7.4810 -3.4477 -3.4477 0.3473 0.3473 1.2150 1.2150 1.6101 1.6101 2.6730 2.6730 3.0112 3.0112 3.7988 3.7988 7.1449 7.1449 7.2329 7.2329 8.4561 8.4561 10.4305 10.4305 k = 0.4659 0.2690 0.3087 ( 2522 PWs) bands (ev): -7.9331 -7.9331 -7.4757 -7.4757 -3.4669 -3.4669 0.3292 0.3292 1.2173 1.2173 1.6025 1.6025 2.6779 2.6779 3.0067 3.0067 3.7874 3.7874 7.1328 7.1328 7.2230 7.2230 8.4625 8.4625 10.4144 10.4144 k = 0.4773 0.2756 0.3087 ( 2530 PWs) bands (ev): -7.9253 -7.9253 -7.4718 -7.4718 -3.4807 -3.4807 0.3162 0.3162 1.2192 1.2192 1.5971 1.5971 2.6813 2.6813 3.0036 3.0036 3.7792 3.7792 7.1239 7.1239 7.2158 7.2158 8.4671 8.4671 10.4029 10.4029 k = 0.4886 0.2821 0.3087 ( 2530 PWs) bands (ev): -7.9205 -7.9205 -7.4695 -7.4695 -3.4891 -3.4891 0.3083 0.3083 1.2203 1.2203 1.5938 1.5938 2.6834 2.6834 3.0017 3.0017 3.7743 3.7743 7.1185 7.1185 7.2115 7.2115 8.4698 8.4698 10.3960 10.3960 k = 0.5000 0.2887 0.3087 ( 2524 PWs) bands (ev): -7.9189 -7.9189 -7.4687 -7.4687 -3.4919 -3.4919 0.3057 0.3057 1.2207 1.2207 1.5927 1.5927 2.6841 2.6841 3.0011 3.0011 3.7726 3.7726 7.1167 7.1167 7.2101 7.2101 8.4707 8.4707 10.3937 10.3937 k = 0.5000 0.2887 0.3087 ( 2524 PWs) bands (ev): -7.9189 -7.9189 -7.4687 -7.4687 -3.4919 -3.4919 0.3057 0.3057 1.2207 1.2207 1.5927 1.5927 2.6841 2.6841 3.0011 3.0011 3.7726 3.7726 7.1167 7.1167 7.2101 7.2101 8.4707 8.4707 10.3937 10.3937 k = 0.4936 0.2998 0.3087 ( 2524 PWs) bands (ev): -7.9186 -7.9184 -7.4685 -7.4685 -3.4944 -3.4896 0.3006 0.3125 1.2004 1.2326 1.5859 1.5979 2.6648 2.7002 2.9907 3.0042 3.7592 3.7969 7.1108 7.1336 7.2083 7.2195 8.4655 8.4711 10.3947 10.3987 k = 0.4872 0.3109 0.3087 ( 2528 PWs) bands (ev): -7.9174 -7.9170 -7.4678 -7.4678 -3.4970 -3.4874 0.2971 0.3209 1.1716 1.2364 1.5786 1.6004 2.6431 2.7126 2.9733 2.9997 3.7565 3.8317 7.1154 7.1612 7.2144 7.2363 8.4556 8.4668 10.4018 10.4098 k = 0.4808 0.3220 0.3087 ( 2522 PWs) bands (ev): -7.9153 -7.9148 -7.4667 -7.4667 -3.4997 -3.4853 0.2951 0.3310 1.1343 1.2323 1.5721 1.5999 2.6200 2.7217 2.9489 2.9872 3.7643 3.8761 7.1297 7.1990 7.2288 7.2605 8.4414 8.4580 10.4150 10.4271 k = 0.4744 0.3331 0.3087 ( 2522 PWs) bands (ev): -7.9125 -7.9117 -7.4651 -7.4651 -3.5026 -3.4835 0.2945 0.3429 1.0892 1.2203 1.5670 1.5963 2.5964 2.7278 2.9180 2.9666 3.7816 3.9290 7.1524 7.2459 7.2519 7.2921 8.4236 8.4453 10.4342 10.4507 k = 0.4679 0.3442 0.3087 ( 2526 PWs) bands (ev): -7.9088 -7.9079 -7.4632 -7.4631 -3.5056 -3.4818 0.2953 0.3565 1.0371 1.2003 1.5638 1.5905 2.5726 2.7315 2.8815 2.9380 3.8073 3.9889 7.1816 7.2841 7.2994 7.3319 8.4030 8.4295 10.4596 10.4808 k = 0.4615 0.3553 0.3087 ( 2530 PWs) bands (ev): -7.9043 -7.9032 -7.4608 -7.4608 -3.5089 -3.4804 0.2974 0.3719 0.9793 1.1724 1.5626 1.5833 2.5484 2.7333 2.8410 2.9021 3.8398 4.0539 7.2158 7.3254 7.3549 7.3829 8.3808 8.4115 10.4911 10.5174 k = 0.4551 0.3664 0.3087 ( 2538 PWs) bands (ev): -7.8991 -7.8979 -7.4581 -7.4580 -3.5123 -3.4792 0.3007 0.3890 0.9173 1.1369 1.5633 1.5757 2.5224 2.7331 2.7990 2.8606 3.8774 4.1223 7.2535 7.3750 7.4082 7.4470 8.3585 8.3928 10.5289 10.5607 k = 0.4487 0.3775 0.3087 ( 2534 PWs) bands (ev): -7.8933 -7.8918 -7.4550 -7.4549 -3.5161 -3.4783 0.3050 0.4079 0.8522 1.0948 1.5658 1.5682 2.4929 2.7290 2.7584 2.8166 3.9186 4.1923 7.2935 7.4315 7.4616 7.5194 8.3378 8.3750 10.5729 10.6110 k = 0.4423 0.3886 0.3087 ( 2534 PWs) bands (ev): -7.8868 -7.8852 -7.4516 -7.4515 -3.5200 -3.4778 0.3101 0.4285 0.7855 1.0472 1.5611 1.5697 2.4576 2.7128 2.7225 2.7799 3.9616 4.2623 7.3346 7.4931 7.5160 7.5962 8.3209 8.3604 10.6232 10.6682 k = 0.4359 0.3997 0.3087 ( 2530 PWs) bands (ev): -7.8798 -7.8780 -7.4479 -7.4479 -3.5243 -3.4776 0.3158 0.4509 0.7183 0.9955 1.5542 1.5750 2.4151 2.6726 2.6937 2.7637 4.0052 4.3310 7.3749 7.5579 7.5696 7.6749 8.3106 8.3519 10.6797 10.7324 k = 0.4295 0.4108 0.3087 ( 2546 PWs) bands (ev): -7.8723 -7.8703 -7.4440 -7.4440 -3.5289 -3.4779 0.3218 0.4750 0.6518 0.9411 1.5469 1.5814 2.3660 2.6178 2.6724 2.7598 4.0481 4.3970 7.4124 7.6197 7.6240 7.7539 8.3099 8.3530 10.7422 10.8036 k = 0.4231 0.4219 0.3087 ( 2542 PWs) bands (ev): -7.8644 -7.8623 -7.4399 -7.4399 -3.5337 -3.4786 0.3276 0.5007 0.5874 0.8854 1.5387 1.5888 2.3122 2.5578 2.6577 2.7599 4.0894 4.4595 7.4446 7.6628 7.6896 7.8315 8.3218 8.3677 10.8103 10.8816 k = 0.4167 0.4330 0.3087 ( 2534 PWs) bands (ev): -7.8563 -7.8539 -7.4357 -7.4357 -3.5389 -3.4798 0.3322 0.5266 0.5280 0.8296 1.5288 1.5970 2.2562 2.4962 2.6482 2.7616 4.1283 4.5177 7.4691 7.6958 7.7535 7.9060 8.3487 8.3994 10.8837 10.9661 k = 0.4103 0.4441 0.3087 ( 2530 PWs) bands (ev): -7.8479 -7.8454 -7.4314 -7.4314 -3.5444 -3.4815 0.3333 0.4721 0.5568 0.7749 1.5162 1.6059 2.2008 2.4344 2.6423 2.7641 4.1642 4.5711 7.4847 7.7168 7.8147 7.9764 8.3915 8.4498 10.9616 11.0565 k = 0.4038 0.4552 0.3087 ( 2526 PWs) bands (ev): -7.8394 -7.8368 -7.4271 -7.4271 -3.5502 -3.4837 0.3253 0.4300 0.5871 0.7222 1.5001 1.6155 2.1482 2.3737 2.6391 2.7672 4.1967 4.6192 7.4912 7.7264 7.8724 8.0418 8.4494 8.5176 11.0429 11.1520 k = 0.3974 0.4663 0.3087 ( 2522 PWs) bands (ev): -7.8310 -7.8282 -7.4228 -7.4228 -3.5562 -3.4863 0.3008 0.4080 0.6180 0.6728 1.4795 1.6254 2.1002 2.3151 2.6377 2.7707 4.2255 4.6620 7.4899 7.7267 7.9262 8.1018 8.5198 8.5993 11.1263 11.2515 k = 0.3910 0.4774 0.3087 ( 2534 PWs) bands (ev): -7.8227 -7.8197 -7.4187 -7.4187 -3.5623 -3.4894 0.2638 0.4024 0.6222 0.6548 1.4538 1.6357 2.0583 2.2592 2.6375 2.7743 4.2506 4.6992 7.4827 7.7204 7.9755 8.1560 8.5994 8.6907 11.2101 11.3534 k = 0.3846 0.4885 0.3087 ( 2534 PWs) bands (ev): -7.8147 -7.8116 -7.4147 -7.4146 -3.5685 -3.4927 0.2239 0.4038 0.5810 0.6871 1.4230 1.6461 2.0233 2.2068 2.6382 2.7780 4.2720 4.7311 7.4717 7.7103 8.0198 8.2043 8.6845 8.7872 11.2917 11.4551 k = 0.3782 0.4996 0.3087 ( 2538 PWs) bands (ev): -7.8071 -7.8039 -7.4109 -7.4109 -3.5746 -3.4964 0.1860 0.4073 0.5426 0.7218 1.3876 1.6565 1.9952 2.1586 2.6394 2.7817 4.2898 4.7577 7.4588 7.6983 8.0588 8.2463 8.7711 8.8845 11.3673 11.4952 k = 0.3718 0.5107 0.3087 ( 2544 PWs) bands (ev): -7.8001 -7.7967 -7.4074 -7.4074 -3.5806 -3.5001 0.1519 0.4113 0.5087 0.7570 1.3487 1.6668 1.9736 2.1152 2.6408 2.7852 4.3041 4.7794 7.4455 7.6859 8.0921 8.2820 8.8555 8.9787 11.4288 11.4454 k = 0.3654 0.5218 0.3087 ( 2548 PWs) bands (ev): -7.7937 -7.7903 -7.4043 -7.4042 -3.5862 -3.5039 0.1225 0.4150 0.4797 0.7922 1.3078 1.6766 1.9577 2.0771 2.6424 2.7885 4.3152 4.7965 7.4328 7.6742 8.1196 8.3113 8.9339 9.0658 11.4028 11.4528 k = 0.3590 0.5329 0.3087 ( 2544 PWs) bands (ev): -7.7882 -7.7847 -7.4015 -7.4015 -3.5912 -3.5075 0.0981 0.4181 0.4559 0.8265 1.2669 1.6856 1.9465 2.0449 2.6439 2.7914 4.3235 4.8093 7.4217 7.6640 8.1414 8.3345 9.0027 9.1420 11.3685 11.4389 k = 0.3526 0.5440 0.3087 ( 2552 PWs) bands (ev): -7.7837 -7.7801 -7.3993 -7.3993 -3.5956 -3.5106 0.0790 0.4203 0.4372 0.8585 1.2286 1.6934 1.9389 2.0192 2.6452 2.7938 4.3292 4.8185 7.4126 7.6556 8.1577 8.3517 9.0589 9.2041 11.3424 11.4192 k = 0.3462 0.5551 0.3087 ( 2544 PWs) bands (ev): -7.7803 -7.7766 -7.3977 -7.3977 -3.5990 -3.5132 0.0654 0.4217 0.4239 0.8859 1.1960 1.6995 1.9342 2.0005 2.6463 2.7956 4.3329 4.8244 7.4060 7.6496 8.1688 8.3633 9.1002 9.2494 11.3243 11.4039 k = 0.3397 0.5662 0.3087 ( 2532 PWs) bands (ev): -7.7781 -7.7745 -7.3966 -7.3966 -3.6012 -3.5149 0.0573 0.4159 0.4224 0.9050 1.1734 1.7034 1.9317 1.9891 2.6470 2.7968 4.3348 4.8276 7.4020 7.6459 8.1750 8.3699 9.1251 9.2767 11.3137 11.3948 k = 0.3333 0.5774 0.3087 ( 2532 PWs) bands (ev): -7.7774 -7.7737 -7.3963 -7.3963 -3.6020 -3.5156 0.0546 0.4132 0.4226 0.9119 1.1652 1.7047 1.9309 1.9853 2.6472 2.7972 4.3353 4.8285 7.4007 7.6447 8.1770 8.3720 9.1333 9.2856 11.3103 11.3918 k = 0.3333 0.5774 0.3087 ( 2532 PWs) bands (ev): -7.7774 -7.7737 -7.3963 -7.3963 -3.6020 -3.5156 0.0546 0.4132 0.4226 0.9119 1.1652 1.7047 1.9309 1.9853 2.6472 2.7972 4.3353 4.8285 7.4007 7.6447 8.1770 8.3720 9.1333 9.2856 11.3103 11.3918 k = 0.3268 0.5660 0.3087 ( 2532 PWs) bands (ev): -7.7782 -7.7745 -7.3967 -7.3967 -3.6011 -3.5148 0.0574 0.4159 0.4225 0.9053 1.1732 1.7033 1.9316 1.9892 2.6469 2.7967 4.3349 4.8277 7.4020 7.6459 8.1751 8.3701 9.1251 9.2768 11.3136 11.3946 k = 0.3203 0.5547 0.3087 ( 2540 PWs) bands (ev): -7.7807 -7.7771 -7.3979 -7.3979 -3.5982 -3.5124 0.0656 0.4225 0.4241 0.8884 1.1942 1.6994 1.9338 2.0002 2.6461 2.7953 4.3338 4.8256 7.4060 7.6496 8.1700 8.3647 9.1018 9.2518 11.3231 11.4019 k = 0.3137 0.5434 0.3087 ( 2548 PWs) bands (ev): -7.7851 -7.7815 -7.4000 -7.4000 -3.5931 -3.5080 0.0792 0.4230 0.4375 0.8666 1.2227 1.6932 1.9376 2.0177 2.6446 2.7929 4.3326 4.8227 7.4124 7.6556 8.1623 8.3566 9.0654 9.2129 11.3379 11.4119 k = 0.3072 0.5321 0.3087 ( 2544 PWs) bands (ev): -7.7913 -7.7878 -7.4030 -7.4030 -3.5855 -3.5015 0.0979 0.4243 0.4561 0.8436 1.2547 1.6853 1.9432 2.0409 2.6423 2.7894 4.3314 4.8195 7.4210 7.6638 8.1525 8.3464 9.0178 9.1625 11.3567 11.4212 k = 0.3007 0.5207 0.3087 ( 2538 PWs) bands (ev): -7.7995 -7.7961 -7.4069 -7.4069 -3.5753 -3.4925 0.1215 0.4270 0.4796 0.8220 1.2874 1.6760 1.9512 2.0690 2.6394 2.7848 4.3306 4.8162 7.4316 7.6738 8.1413 8.3348 8.9612 9.1028 11.3780 11.4255 k = 0.2941 0.5094 0.3087 ( 2538 PWs) bands (ev): -7.8097 -7.8064 -7.4119 -7.4118 -3.5622 -3.4808 0.1499 0.4315 0.5079 0.8029 1.3189 1.6655 1.9622 2.1014 2.6356 2.7790 4.3304 4.8133 7.4439 7.6856 8.1292 8.3221 8.8975 9.0359 11.3996 11.4197 k = 0.2876 0.4981 0.3087 ( 2540 PWs) bands (ev): -7.8220 -7.8188 -7.4178 -7.4178 -3.5461 -3.4664 0.1826 0.4380 0.5407 0.7872 1.3477 1.6541 1.9768 2.1375 2.6310 2.7721 4.3310 4.8111 7.4575 7.6988 8.1166 8.3090 8.8281 8.9636 11.4013 11.4133 k = 0.2810 0.4868 0.3087 ( 2534 PWs) bands (ev): -7.8363 -7.8333 -7.4248 -7.4248 -3.5269 -3.4489 0.2196 0.4471 0.5779 0.7755 1.3727 1.6419 1.9958 2.1769 2.6255 2.7640 4.3327 4.8096 7.4722 7.7132 8.1040 8.2959 8.7546 8.8871 11.3679 11.3693 k = 0.2745 0.4755 0.3087 ( 2534 PWs) bands (ev): -7.8526 -7.8498 -7.4328 -7.4328 -3.5045 -3.4284 0.2605 0.4591 0.6192 0.7680 1.3932 1.6290 2.0198 2.2191 2.6191 2.7548 4.3354 4.8091 7.4878 7.7286 8.0918 8.2831 8.6781 8.8078 11.3216 11.3301 k = 0.2680 0.4641 0.3087 ( 2530 PWs) bands (ev): -7.8710 -7.8683 -7.4418 -7.4418 -3.4787 -3.4048 0.3049 0.4743 0.6643 0.7651 1.4087 1.6158 2.0489 2.2638 2.6117 2.7446 4.3393 4.8097 7.5039 7.7447 8.0801 8.2708 8.5997 8.7266 11.2796 11.2922 k = 0.2614 0.4528 0.3087 ( 2538 PWs) bands (ev): -7.8913 -7.8888 -7.4519 -7.4518 -3.4497 -3.3779 0.3524 0.4931 0.7130 0.7668 1.4194 1.6022 2.0833 2.3105 2.6035 2.7334 4.3443 4.8113 7.5202 7.7611 8.0692 8.2594 8.5201 8.6444 11.2423 11.2581 k = 0.2549 0.4415 0.3087 ( 2538 PWs) bands (ev): -7.9134 -7.9111 -7.4629 -7.4629 -3.4175 -3.3479 0.4025 0.5160 0.7635 0.7745 1.4258 1.5886 2.1225 2.3588 2.5944 2.7215 4.3505 4.8141 7.5366 7.7776 8.0591 8.2487 8.4403 8.5620 11.2099 11.2286 k = 0.2484 0.4302 0.3087 ( 2532 PWs) bands (ev): -7.9373 -7.9351 -7.4749 -7.4749 -3.3820 -3.3148 0.4543 0.5437 0.7830 0.8209 1.4285 1.5753 2.1659 2.4082 2.5845 2.7091 4.3578 4.8178 7.5526 7.7939 8.0495 8.2389 8.3613 8.4801 11.1824 11.2039 k = 0.2418 0.4189 0.3087 ( 2528 PWs) bands (ev): -7.9628 -7.9608 -7.4879 -7.4878 -3.3434 -3.2786 0.5064 0.5773 0.7986 0.8782 1.4284 1.5625 2.2129 2.4578 2.5740 2.6969 4.3661 4.8225 7.5680 7.8095 8.0400 8.2297 8.2842 8.3998 11.1598 11.1841 k = 0.2353 0.4075 0.3087 ( 2528 PWs) bands (ev): -7.9899 -7.9881 -7.5018 -7.5017 -3.3018 -3.2394 0.5567 0.6186 0.8185 0.9379 1.4268 1.5506 2.2625 2.5063 2.5632 2.6862 4.3753 4.8280 7.5825 7.8237 8.0287 8.2112 8.2197 8.3230 11.1419 11.1691 k = 0.2288 0.3962 0.3087 ( 2528 PWs) bands (ev): -8.0183 -8.0166 -7.5165 -7.5164 -3.2574 -3.1975 0.6040 0.6686 0.8427 0.9990 1.4249 1.5401 2.3137 2.5499 2.5527 2.6806 4.3854 4.8342 7.5957 7.8358 8.0112 8.1474 8.2020 8.2576 11.1287 11.1588 k = 0.2222 0.3849 0.3087 ( 2526 PWs) bands (ev): -8.0479 -8.0464 -7.5320 -7.5319 -3.2103 -3.1530 0.6497 0.7253 0.8708 1.0606 1.4242 1.5314 2.3649 2.5435 2.5798 2.6888 4.3962 4.8408 7.6071 7.8440 7.9785 8.1023 8.1541 8.2275 11.1199 11.1530 k = 0.2157 0.3736 0.3087 ( 2530 PWs) bands (ev): -8.0785 -8.0772 -7.5482 -7.5481 -3.1608 -3.1061 0.6959 0.7859 0.9027 1.1213 1.4267 1.5252 2.4125 2.5391 2.5876 2.7191 4.4075 4.8478 7.6158 7.8457 7.9277 8.0796 8.0936 8.2179 11.1152 11.1515 k = 0.2092 0.3623 0.3087 ( 2526 PWs) bands (ev): -8.1101 -8.1089 -7.5650 -7.5650 -3.1091 -3.0570 0.7439 0.8486 0.9378 1.1788 1.4353 1.5220 2.4471 2.5484 2.5810 2.7638 4.4192 4.8548 7.6204 7.8355 7.8691 8.0417 8.0702 8.2124 11.1143 11.1539 k = 0.2026 0.3509 0.3087 ( 2538 PWs) bands (ev): -8.1424 -8.1413 -7.5825 -7.5824 -3.0555 -3.0060 0.7943 0.9118 0.9755 1.2297 1.4542 1.5228 2.4587 2.5688 2.5814 2.8142 4.4311 4.8618 7.6179 7.8074 7.8129 8.0068 8.0665 8.2082 11.1167 11.1595 k = 0.1961 0.3396 0.3087 ( 2532 PWs) bands (ev): -8.1753 -8.1743 -7.6005 -7.6004 -3.0002 -2.9534 0.8471 0.9744 1.0150 1.2709 1.4871 1.5285 2.4554 2.5547 2.6301 2.8666 4.4433 4.8685 7.6028 7.7619 7.7675 7.9890 8.0655 8.2043 11.1215 11.1530 k = 0.1895 0.3283 0.3087 ( 2532 PWs) bands (ev): -8.2085 -8.2077 -7.6188 -7.6188 -2.9435 -2.8995 0.9021 1.0353 1.0552 1.3028 1.5347 1.5401 2.4471 2.5401 2.6845 2.9195 4.4554 4.8747 7.5704 7.7058 7.7386 7.9813 8.0655 8.2001 11.1263 11.1432 k = 0.1830 0.3170 0.3087 ( 2540 PWs) bands (ev): -8.2421 -8.2413 -7.6376 -7.6375 -2.8859 -2.8446 0.9590 1.0933 1.0945 1.3300 1.5590 1.5935 2.4377 2.5258 2.7408 2.9724 4.4674 4.8801 7.5237 7.6453 7.7239 7.9774 8.0655 8.1952 11.1221 11.1311 k = 0.1765 0.3057 0.3087 ( 2540 PWs) bands (ev): -8.2757 -8.2751 -7.6566 -7.6565 -2.8275 -2.7889 1.0173 1.1314 1.1476 1.3580 1.5863 1.6594 2.4288 2.5125 2.7977 3.0248 4.4791 4.8847 7.4699 7.5837 7.7161 7.9736 8.0649 8.1891 11.1021 11.1160 k = 0.1699 0.2943 0.3087 ( 2548 PWs) bands (ev): -8.3093 -8.3087 -7.6758 -7.6757 -2.7688 -2.7330 1.0763 1.1646 1.1977 1.3904 1.6227 1.7294 2.4215 2.5007 2.8545 3.0763 4.4905 4.8881 7.4140 7.5227 7.7102 7.9680 8.0628 8.1812 11.0754 11.0979 k = 0.1634 0.2830 0.3087 ( 2548 PWs) bands (ev): -8.3427 -8.3422 -7.6950 -7.6949 -2.7101 -2.6770 1.1349 1.1939 1.2441 1.4286 1.6682 1.8015 2.4165 2.4909 2.9108 3.1268 4.5014 4.8901 7.3584 7.4632 7.7038 7.9590 8.0587 8.1709 11.0469 11.0772 k = 0.1569 0.2717 0.3087 ( 2548 PWs) bands (ev): -8.3757 -8.3753 -7.7143 -7.7142 -2.6517 -2.6213 1.1917 1.2200 1.2886 1.4722 1.7222 1.8748 2.4147 2.4835 2.9664 3.1761 4.5116 4.8904 7.3044 7.4057 7.6953 7.9460 8.0518 8.1578 11.0186 11.0550 k = 0.1503 0.2604 0.3087 ( 2552 PWs) bands (ev): -8.4083 -8.4080 -7.7335 -7.7334 -2.5941 -2.5663 1.2446 1.2447 1.3336 1.5194 1.7834 1.9483 2.4170 2.4793 3.0211 3.2240 4.5211 4.8889 7.2527 7.3506 7.6840 7.9280 8.0417 8.1413 10.9919 11.0325 k = 0.1438 0.2491 0.3087 ( 2556 PWs) bands (ev): -8.4403 -8.4401 -7.7525 -7.7525 -2.5374 -2.5123 1.2689 1.2921 1.3816 1.5682 1.8504 2.0218 2.4241 2.4786 3.0748 3.2705 4.5296 4.8852 7.2037 7.2981 7.6691 7.9044 8.0277 8.1209 10.9682 11.0112 k = 0.1373 0.2377 0.3087 ( 2552 PWs) bands (ev): -8.4717 -8.4714 -7.7713 -7.7712 -2.4821 -2.4595 1.2942 1.3339 1.4332 1.6167 1.9219 2.0948 2.4370 2.4822 3.1274 3.3154 4.5369 4.8789 7.1578 7.2484 7.6503 7.8750 8.0093 8.0961 10.9485 10.9923 k = 0.1307 0.2264 0.3087 ( 2548 PWs) bands (ev): -8.5022 -8.5020 -7.7898 -7.7897 -2.4285 -2.4084 1.3209 1.3714 1.4873 1.6634 1.9965 2.1672 2.4563 2.4906 3.1789 3.3588 4.5428 4.8699 7.1152 7.2018 7.6271 7.8394 7.9861 8.0665 10.9340 10.9772 k = 0.1242 0.2151 0.3087 ( 2548 PWs) bands (ev): -8.5318 -8.5316 -7.8078 -7.8078 -2.3768 -2.3591 1.3494 1.4060 1.5425 1.7075 2.0733 2.2388 2.4822 2.5044 3.2294 3.4007 4.5471 4.8576 7.0761 7.1583 7.5995 7.7977 7.9577 8.0318 10.9256 10.9672 k = 0.1176 0.2038 0.3087 ( 2544 PWs) bands (ev): -8.5604 -8.5603 -7.8254 -7.8254 -2.3274 -2.3119 1.3794 1.4383 1.5983 1.7485 2.1510 2.3094 2.5147 2.5242 3.2790 3.4411 4.5492 4.8418 7.0408 7.1181 7.5676 7.7503 7.9240 7.9917 10.9242 10.9633 k = 0.1111 0.1925 0.3087 ( 2544 PWs) bands (ev): -8.5879 -8.5878 -7.8425 -7.8425 -2.2804 -2.2671 1.4105 1.4682 1.6549 1.7872 2.2283 2.3786 2.5505 2.5535 3.3277 3.4801 4.5490 4.8221 7.0093 7.0813 7.5317 7.6979 7.8847 7.9460 10.9306 10.9664 k = 0.1046 0.1811 0.3087 ( 2544 PWs) bands (ev): -8.6143 -8.6142 -7.8589 -7.8589 -2.2360 -2.2247 1.4417 1.4952 1.7129 1.8247 2.3037 2.4453 2.5840 2.5983 3.3757 3.5178 4.5459 4.7981 6.9815 7.0479 7.4923 7.6411 7.8399 7.8947 10.9451 10.9772 k = 0.0980 0.1698 0.3087 ( 2540 PWs) bands (ev): -8.6394 -8.6393 -7.8747 -7.8747 -2.1944 -2.1849 1.4719 1.5188 1.7730 1.8628 2.3754 2.5084 2.6251 2.6487 3.4234 3.5545 4.5395 4.7695 6.9576 7.0179 7.4501 7.5813 7.7897 7.8381 10.9683 10.9964 k = 0.0915 0.1585 0.3087 ( 2532 PWs) bands (ev): -8.6632 -8.6631 -7.8898 -7.8897 -2.1557 -2.1478 1.4998 1.5387 1.8360 1.9036 2.4416 2.5664 2.6742 2.7041 3.4710 3.5904 4.5293 4.7362 6.9372 6.9913 7.4062 7.5196 7.7344 7.7765 11.0003 11.0242 k = 0.0850 0.1472 0.3087 ( 2532 PWs) bands (ev): -8.6856 -8.6856 -7.9040 -7.9040 -2.1199 -2.1136 1.5242 1.5548 1.9021 1.9488 2.5015 2.6187 2.7304 2.7631 3.5188 3.6259 4.5150 4.6979 6.9200 6.9679 7.3616 7.4574 7.6746 7.7107 11.0410 11.0609 k = 0.0784 0.1358 0.3087 ( 2536 PWs) bands (ev): -8.7066 -8.7066 -7.9174 -7.9174 -2.0872 -2.0821 1.5445 1.5674 1.9713 1.9995 2.5551 2.6653 2.7916 2.8237 3.5672 3.6612 4.4961 4.6548 6.9055 6.9472 7.3175 7.3963 7.6111 7.6415 11.0905 11.1065 k = 0.0719 0.1245 0.3087 ( 2540 PWs) bands (ev): -8.7261 -8.7261 -7.9300 -7.9300 -2.0574 -2.0535 1.5605 1.5768 2.0435 2.0562 2.6037 2.7070 2.8548 2.8833 3.6164 3.6969 4.4724 4.6071 6.8931 6.9288 7.2753 7.3379 7.5447 7.5699 11.1484 11.1609 k = 0.0654 0.1132 0.3087 ( 2536 PWs) bands (ev): -8.7440 -8.7440 -7.9415 -7.9415 -2.0306 -2.0276 1.5724 1.5836 2.1179 2.1186 2.6483 2.7443 2.9169 2.9397 3.6666 3.7333 4.4440 4.5553 6.8817 6.9119 7.2362 7.2836 7.4767 7.4974 11.2142 11.2236 k = 0.0588 0.1019 0.3087 ( 2534 PWs) bands (ev): -8.7604 -8.7604 -7.9522 -7.9521 -2.0067 -2.0045 1.5808 1.5883 2.1857 2.1938 2.6901 2.7778 2.9748 2.9908 3.7175 3.7707 4.4110 4.5001 6.8704 6.8955 7.2015 7.2350 7.4085 7.4254 11.2876 11.2943 k = 0.0523 0.0906 0.3087 ( 2538 PWs) bands (ev): -8.7751 -8.7751 -7.9617 -7.9617 -1.9856 -1.9841 1.5865 1.5913 2.2562 2.2699 2.7298 2.8080 3.0260 3.0351 3.7688 3.8091 4.3741 4.4428 6.8580 6.8784 7.1721 7.1934 7.3418 7.3557 11.3679 11.3723 k = 0.0458 0.0792 0.3087 ( 2538 PWs) bands (ev): -8.7882 -8.7882 -7.9703 -7.9703 -1.9673 -1.9663 1.5902 1.5931 2.3283 2.3448 2.7682 2.8355 3.0686 3.0714 3.8195 3.8483 4.3343 4.3846 6.8436 6.8596 7.1487 7.1598 7.2783 7.2902 11.4543 11.4570 k = 0.0392 0.0679 0.3087 ( 2534 PWs) bands (ev): -8.7996 -8.7996 -7.9777 -7.9777 -1.9517 -1.9511 1.5923 1.5940 2.3999 2.4164 2.8060 2.8612 3.0988 3.1009 3.8684 3.8874 4.2928 4.3274 6.8271 6.8388 7.1310 7.1339 7.2201 7.2309 11.5459 11.5475 k = 0.0327 0.0566 0.3087 ( 2534 PWs) bands (ev): -8.8093 -8.8093 -7.9841 -7.9841 -1.9387 -1.9383 1.5934 1.5943 2.4683 2.4826 2.8441 2.8861 3.1168 3.1218 3.9139 3.9253 4.2516 4.2734 6.8088 6.8166 7.1143 7.1175 7.1699 7.1805 11.6415 11.6426 k = 0.0261 0.0453 0.3087 ( 2530 PWs) bands (ev): -8.8173 -8.8173 -7.9893 -7.9893 -1.9281 -1.9279 1.5939 1.5943 2.5305 2.5407 2.8831 2.9116 3.1249 3.1308 3.9541 3.9600 4.2129 4.2249 6.7899 6.7944 7.0968 7.1030 7.1331 7.1429 11.7377 11.7399 k = 0.0196 0.0340 0.3087 ( 2534 PWs) bands (ev): -8.8235 -8.8235 -7.9934 -7.9934 -1.9200 -1.9200 1.5939 1.5941 2.5826 2.5882 2.9231 2.9393 3.1231 3.1281 3.9873 3.9897 4.1791 4.1845 6.7721 6.7741 7.0764 7.0796 7.1175 7.1222 11.7731 11.7755 k = 0.0131 0.0226 0.3087 ( 2524 PWs) bands (ev): -8.8279 -8.8279 -7.9963 -7.9963 -1.9143 -1.9143 1.5938 1.5939 2.6214 2.6234 2.9629 2.9695 3.1120 3.1150 4.0117 4.0125 4.1528 4.1545 6.7573 6.7580 7.0567 7.0575 7.1126 7.1138 11.7434 11.7438 k = 0.0065 0.0113 0.3087 ( 2520 PWs) bands (ev): -8.8306 -8.8306 -7.9981 -7.9981 -1.9109 -1.9109 1.5937 1.5937 2.6448 2.6451 2.9981 2.9993 3.0948 3.0955 4.0265 4.0266 4.1361 4.1363 6.7475 6.7476 7.0434 7.0435 7.1106 7.1107 11.7236 11.7236 k = 0.0000 0.0000 0.3087 ( 2532 PWs) bands (ev): -8.8315 -8.8315 -7.9987 -7.9987 -1.9098 -1.9098 1.5937 1.5937 2.6525 2.6525 3.0154 3.0154 3.0833 3.0833 4.0313 4.0313 4.1304 4.1304 6.7440 6.7440 7.0388 7.0388 7.1100 7.1100 11.7168 11.7168 k = 0.5000 0.2887 0.3087 ( 2524 PWs) bands (ev): -7.9189 -7.9189 -7.4687 -7.4687 -3.4919 -3.4919 0.3057 0.3057 1.2207 1.2207 1.5927 1.5927 2.6841 2.6841 3.0011 3.0011 3.7726 3.7726 7.1167 7.1167 7.2101 7.2101 8.4707 8.4707 10.3937 10.3937 k = 0.5000 0.2887 0.2958 ( 2524 PWs) bands (ev): -7.9218 -7.9217 -7.4652 -7.4652 -3.4927 -3.4917 0.3054 0.3076 1.1907 1.2272 1.5800 1.6049 2.6695 2.7221 3.0012 3.0057 3.7477 3.7975 7.0999 7.1251 7.2024 7.2248 8.4674 8.4680 10.3990 10.4023 k = 0.5000 0.2887 0.2829 ( 2524 PWs) bands (ev): -7.9299 -7.9299 -7.4550 -7.4550 -3.4940 -3.4922 0.3064 0.3108 1.1421 1.2073 1.5704 1.6136 2.6767 2.7815 3.0061 3.0155 3.7223 3.8233 7.0785 7.1199 7.2069 7.2425 8.4582 8.4595 10.4181 10.4246 k = 0.5000 0.2887 0.2701 ( 2520 PWs) bands (ev): -7.9427 -7.9426 -7.4389 -7.4388 -3.4960 -3.4932 0.3087 0.3152 1.0803 1.1635 1.5647 1.6175 2.7009 2.8570 3.0161 3.0324 3.6965 3.8514 7.0540 7.1026 7.2221 7.2623 8.4433 8.4453 10.4507 10.4604 k = 0.5000 0.2887 0.2572 ( 2520 PWs) bands (ev): -7.9590 -7.9589 -7.4178 -7.4177 -3.4985 -3.4949 0.3115 0.3204 1.0098 1.1018 1.5614 1.6169 2.7360 2.9366 3.0314 3.0631 3.6708 3.8834 7.0265 7.0784 7.2433 7.2839 8.4231 8.4258 10.4959 10.5089 k = 0.5000 0.2887 0.2444 ( 2522 PWs) bands (ev): -7.9779 -7.9778 -7.3930 -7.3929 -3.5015 -3.4971 0.3143 0.3256 0.9349 1.0293 1.5586 1.6125 2.7751 2.9979 3.0526 3.1238 3.6472 3.9214 6.9963 7.0499 7.2681 7.3077 8.3979 8.4015 10.5530 10.5693 k = 0.5000 0.2887 0.2315 ( 2528 PWs) bands (ev): -7.9985 -7.9983 -7.3653 -7.3652 -3.5050 -3.4999 0.3156 0.3295 0.8595 0.9522 1.5550 1.6054 2.8123 3.0347 3.0795 3.2122 3.6309 3.9676 6.9634 7.0181 7.2958 7.3338 8.3683 8.3729 10.6209 10.6404 k = 0.5000 0.2887 0.2186 ( 2526 PWs) bands (ev): -8.0200 -8.0198 -7.3357 -7.3355 -3.5089 -3.5031 0.3133 0.3306 0.7878 0.8759 1.5501 1.5961 2.8438 3.0619 3.1109 3.2984 3.6339 4.0238 6.9281 6.9838 7.3258 7.3623 8.3349 8.3406 10.6982 10.7212 k = 0.5000 0.2887 0.2058 ( 2532 PWs) bands (ev): -8.0418 -8.0417 -7.3048 -7.3046 -3.5131 -3.5068 0.3043 0.3259 0.7245 0.8056 1.5439 1.5854 2.8677 3.0863 3.1445 3.3516 3.6779 4.0913 6.8909 6.9475 7.3580 7.3930 8.2983 8.3054 10.7833 10.8101 k = 0.5000 0.2887 0.1929 ( 2532 PWs) bands (ev): -8.0636 -8.0635 -7.2731 -7.2729 -3.5177 -3.5109 0.2848 0.3119 0.6745 0.7467 1.5366 1.5737 2.8843 3.1093 3.1780 3.3619 3.7696 4.1705 6.8520 6.9097 7.3918 7.4258 8.2594 8.2680 10.8744 10.9052 k = 0.5000 0.2887 0.1801 ( 2534 PWs) bands (ev): -8.0849 -8.0848 -7.2413 -7.2411 -3.5224 -3.5153 0.2523 0.2853 0.6414 0.7038 1.5283 1.5614 2.8941 3.1302 3.2096 3.3471 3.8904 4.2605 6.8118 6.8708 7.4270 7.4602 8.2188 8.2291 10.9687 11.0041 k = 0.5000 0.2887 0.1672 ( 2534 PWs) bands (ev): -8.1055 -8.1054 -7.2098 -7.2095 -3.5273 -3.5200 0.2074 0.2453 0.6251 0.6783 1.5193 1.5487 2.8979 3.1465 3.2389 3.3244 4.0242 4.3598 6.7708 6.8311 7.4630 7.4961 8.1773 8.1896 11.0624 11.1027 k = 0.5000 0.2887 0.1543 ( 2538 PWs) bands (ev): -8.1251 -8.1250 -7.1789 -7.1786 -3.5323 -3.5248 0.1539 0.1943 0.6224 0.6684 1.5100 1.5360 2.8966 3.1532 3.2658 3.3052 4.1634 4.4663 6.7292 6.7910 7.4992 7.5326 8.1358 8.1503 11.1489 11.1935 k = 0.5000 0.2887 0.1415 ( 2532 PWs) bands (ev): -8.1437 -8.1435 -7.1490 -7.1487 -3.5373 -3.5298 0.0962 0.1370 0.6291 0.6698 1.5005 1.5235 2.8910 3.1442 3.2906 3.2985 4.3042 4.5774 6.6873 6.7506 7.5352 7.5694 8.0950 8.1121 11.2176 11.2627 k = 0.5000 0.2887 0.1286 ( 2532 PWs) bands (ev): -8.1609 -8.1608 -7.1204 -7.1201 -3.5421 -3.5348 0.0380 0.0775 0.6418 0.6786 1.4910 1.5113 2.8820 3.1199 3.3054 3.3138 4.4442 4.6909 6.6454 6.7102 7.5700 7.6056 8.0558 8.0759 11.2543 11.2911 k = 0.5000 0.2887 0.1158 ( 2534 PWs) bands (ev): -8.1768 -8.1767 -7.0935 -7.0932 -3.5468 -3.5397 -0.0183 0.0188 0.6582 0.6918 1.4819 1.4997 2.8707 3.0865 3.3202 3.3354 4.5814 4.8043 6.6039 6.6697 7.6029 7.6402 8.0193 8.0427 11.2508 11.2733 k = 0.5000 0.2887 0.1029 ( 2532 PWs) bands (ev): -8.1912 -8.1911 -7.0686 -7.0683 -3.5512 -3.5445 -0.0710 -0.0372 0.6766 0.7074 1.4732 1.4887 2.8581 3.0494 3.3383 3.3555 4.7142 4.9154 6.5631 6.6295 7.6330 7.6722 7.9866 8.0133 11.2152 11.2260 k = 0.5000 0.2887 0.0900 ( 2528 PWs) bands (ev): -8.2041 -8.2040 -7.0459 -7.0456 -3.5552 -3.5491 -0.1191 -0.0888 0.6958 0.7237 1.4651 1.4785 2.8454 3.0116 3.3571 3.3738 4.8412 5.0217 6.5233 6.5895 7.6590 7.7001 7.9589 7.9888 11.1625 11.1664 k = 0.5000 0.2887 0.0772 ( 2530 PWs) bands (ev): -8.2154 -8.2153 -7.0256 -7.0254 -3.5588 -3.5533 -0.1616 -0.1353 0.7148 0.7396 1.4579 1.4692 2.8334 2.9749 3.3751 3.3903 4.9605 5.1209 6.4853 6.5501 7.6803 7.7219 7.9381 7.9699 11.1040 11.1047 k = 0.5000 0.2887 0.0643 ( 2524 PWs) bands (ev): -8.2250 -8.2249 -7.0081 -7.0079 -3.5619 -3.5571 -0.1981 -0.1760 0.7328 0.7542 1.4516 1.4610 2.8233 2.9405 3.3915 3.4046 5.0706 5.2102 6.4501 6.5116 7.6963 7.7360 7.9255 7.9569 11.0463 11.0468 k = 0.5000 0.2887 0.0514 ( 2522 PWs) bands (ev): -8.2329 -8.2329 -6.9935 -6.9933 -3.5644 -3.5605 -0.2280 -0.2102 0.7490 0.7668 1.4464 1.4539 2.8158 2.9090 3.4058 3.4164 5.1694 5.2867 6.4190 6.4748 7.7072 7.7418 7.9214 7.9492 10.9945 10.9953 k = 0.5000 0.2887 0.0386 ( 2530 PWs) bands (ev): -8.2391 -8.2391 -6.9819 -6.9818 -3.5663 -3.5633 -0.2511 -0.2377 0.7629 0.7766 1.4424 1.4481 2.8117 2.8814 3.4176 3.4256 5.2546 5.3471 6.3939 6.4408 7.7141 7.7411 7.9237 7.9455 10.9519 10.9525 k = 0.5000 0.2887 0.0257 ( 2534 PWs) bands (ev): -8.2436 -8.2435 -6.9735 -6.9734 -3.5676 -3.5655 -0.2671 -0.2581 0.7740 0.7833 1.4398 1.4435 2.8116 2.8579 3.4266 3.4320 5.3237 5.3881 6.3769 6.4111 7.7186 7.7368 7.9291 7.9438 10.9201 10.9205 k = 0.5000 0.2887 0.0129 ( 2534 PWs) bands (ev): -8.2462 -8.2462 -6.9684 -6.9684 -3.5681 -3.5671 -0.2759 -0.2714 0.7817 0.7865 1.4385 1.4404 2.8160 2.8391 3.4326 3.4353 5.3737 5.4069 6.3698 6.3881 7.7224 7.7315 7.9349 7.9422 10.9005 10.9007 k = 0.5000 0.2887-0.0000 ( 2522 PWs) bands (ev): -8.2471 -8.2471 -6.9667 -6.9667 -3.5679 -3.5679 -0.2773 -0.2773 0.7860 0.7860 1.4387 1.4387 2.8251 2.8251 3.4355 3.4355 5.4021 5.4021 6.3737 6.3737 7.7265 7.7265 7.9394 7.9394 10.8939 10.8939 k = 0.3333 0.5774-0.0000 ( 2514 PWs) bands (ev): -8.1200 -8.1169 -6.8928 -6.8928 -3.6322 -3.5426 -0.1276 -0.1236 -0.0736 0.2258 0.9131 1.2381 1.9734 2.5055 3.3810 3.9992 5.4469 5.6232 6.4607 6.4909 8.5162 8.6791 8.9224 9.2992 10.7656 10.9185 k = 0.3333 0.5774 0.0129 ( 2523 PWs) bands (ev): -8.1191 -8.1161 -6.8944 -6.8944 -3.6320 -3.5425 -0.1274 -0.1198 -0.0691 0.2264 0.9119 1.2365 1.9715 2.5032 3.3836 4.0026 5.4370 5.6122 6.4631 6.4952 8.5213 8.6842 8.9194 9.2951 10.7681 10.9213 k = 0.3333 0.5774 0.0257 ( 2517 PWs) bands (ev): -8.1164 -8.1134 -6.8993 -6.8993 -3.6317 -3.5421 -0.1263 -0.1085 -0.0559 0.2284 0.9083 1.2316 1.9660 2.4962 3.3912 4.0128 5.4073 5.5795 6.4704 6.5082 8.5362 8.6994 8.9104 9.2830 10.7755 10.9298 k = 0.3333 0.5774 0.0386 ( 2511 PWs) bands (ev): -8.1119 -8.1089 -6.9073 -6.9073 -3.6310 -3.5416 -0.1241 -0.0898 -0.0346 0.2318 0.9026 1.2235 1.9569 2.4847 3.4037 4.0295 5.3583 5.5264 6.4831 6.5296 8.5597 8.7235 8.8958 9.2632 10.7878 10.9438 k = 0.3333 0.5774 0.0514 ( 2511 PWs) bands (ev): -8.1057 -8.1026 -6.9185 -6.9185 -3.6302 -3.5408 -0.1204 -0.0640 -0.0054 0.2364 0.8951 1.2126 1.9444 2.4690 3.4205 4.0524 5.2909 5.4551 6.5020 6.5591 8.5900 8.7550 8.8761 9.2360 10.8048 10.9630 k = 0.3333 0.5774 0.0643 ( 2517 PWs) bands (ev): -8.0977 -8.0946 -6.9327 -6.9326 -3.6291 -3.5398 -0.1153 -0.0314 0.0313 0.2422 0.8864 1.1991 1.9289 2.4494 3.4411 4.0813 5.2065 5.3678 6.5275 6.5964 8.6246 8.7922 8.8522 9.2022 10.8263 10.9872 k = 0.3333 0.5774 0.0772 ( 2517 PWs) bands (ev): -8.0879 -8.0849 -6.9496 -6.9495 -3.6278 -3.5387 -0.1089 0.0075 0.0753 0.2492 0.8770 1.1832 1.9107 2.4263 3.4647 4.1155 5.1068 5.2675 6.5596 6.6408 8.6601 8.8265 8.8332 9.1623 10.8521 11.0159 k = 0.3333 0.5774 0.0900 ( 2523 PWs) bands (ev): -8.0765 -8.0735 -6.9693 -6.9692 -3.6264 -3.5374 -0.1012 0.0519 0.1264 0.2574 0.8679 1.1655 1.8903 2.4001 3.4900 4.1546 4.9937 5.1568 6.5982 6.6919 8.6890 8.8050 8.8763 9.1171 10.8821 11.0489 k = 0.3333 0.5774 0.1029 ( 2523 PWs) bands (ev): -8.0635 -8.0604 -6.9914 -6.9912 -3.6248 -3.5359 -0.0924 0.1009 0.1842 0.2665 0.8601 1.1462 1.8681 2.3714 3.5159 4.1979 4.8694 5.0388 6.6429 6.7489 8.6944 8.8039 8.9200 9.0674 10.9160 11.0860 k = 0.3333 0.5774 0.1158 ( 2535 PWs) bands (ev): -8.0489 -8.0458 -7.0157 -7.0155 -3.6230 -3.5343 -0.0826 0.1532 0.2484 0.2765 0.8551 1.1259 1.8447 2.3406 3.5404 4.2448 4.7357 4.9166 6.6929 6.8110 8.6705 8.8284 8.9631 9.0140 10.9537 11.1267 k = 0.3333 0.5774 0.1286 ( 2532 PWs) bands (ev): -8.0327 -8.0297 -7.0420 -7.0417 -3.6211 -3.5327 -0.0719 0.2068 0.2873 0.3184 0.8549 1.1048 1.8207 2.3084 3.5611 4.2945 4.5945 4.7938 6.7474 6.8776 8.6329 8.8628 8.9578 9.0047 10.9949 11.1709 k = 0.3333 0.5774 0.1415 ( 2532 PWs) bands (ev): -8.0151 -8.0121 -7.0700 -7.0697 -3.6192 -3.5310 -0.0606 0.2595 0.2988 0.3938 0.8618 1.0835 1.7969 2.2751 3.5749 4.3462 4.4475 4.6746 6.8057 6.9476 8.5899 8.8987 8.8996 9.0442 11.0395 11.2185 k = 0.3333 0.5774 0.1543 ( 2541 PWs) bands (ev): -7.9962 -7.9932 -7.0994 -7.0991 -3.6173 -3.5292 -0.0488 0.3083 0.3107 0.4736 0.8787 1.0622 1.7741 2.2415 3.5772 4.2963 4.3992 4.5639 6.8668 7.0201 8.5445 8.8403 8.9334 9.0809 11.0873 11.2691 k = 0.3333 0.5774 0.1672 ( 2541 PWs) bands (ev): -7.9761 -7.9730 -7.1300 -7.1297 -3.6153 -3.5274 -0.0366 0.3229 0.3500 0.5569 0.9088 1.0414 1.7532 2.2080 3.5626 4.1422 4.4528 4.4679 6.9296 7.0941 8.4983 8.7808 8.9658 9.1147 11.1382 11.3228 k = 0.3333 0.5774 0.1801 ( 2535 PWs) bands (ev): -7.9550 -7.9519 -7.1613 -7.1610 -3.6133 -3.5257 -0.0243 0.3352 0.3824 0.6426 0.9540 1.0213 1.7354 2.1752 3.5260 3.9866 4.3922 4.5059 6.9930 7.1685 8.4523 8.7220 8.9956 9.1454 11.1919 11.3421 k = 0.3333 0.5774 0.1929 ( 2523 PWs) bands (ev): -7.9329 -7.9298 -7.1931 -7.1927 -3.6114 -3.5240 -0.0120 0.3474 0.4049 0.7291 1.0022 1.0145 1.7221 2.1435 3.4645 3.8308 4.3401 4.5578 7.0560 7.2422 8.4074 8.6649 9.0224 9.1729 11.2482 11.3464 k = 0.3333 0.5774 0.2058 ( 2520 PWs) bands (ev): -7.9103 -7.9071 -7.2249 -7.2245 -3.6097 -3.5224 -0.0001 0.3592 0.4188 0.8143 0.9845 1.0886 1.7150 2.1136 3.3799 3.6760 4.3102 4.6076 7.1174 7.3138 8.3645 8.6104 9.0462 9.1972 11.3069 11.3490 k = 0.3333 0.5774 0.2186 ( 2526 PWs) bands (ev): -7.8874 -7.8842 -7.2563 -7.2559 -3.6080 -3.5209 0.0112 0.3704 0.4261 0.8955 0.9683 1.1735 1.7163 2.0858 3.2777 3.5237 4.2978 4.6544 7.1758 7.3819 8.3244 8.5594 9.0670 9.2185 11.3496 11.3675 k = 0.3333 0.5774 0.2315 ( 2535 PWs) bands (ev): -7.8647 -7.8614 -7.2866 -7.2863 -3.6065 -3.5196 0.0217 0.3808 0.4289 0.9539 0.9697 1.2661 1.7282 2.0606 3.1644 3.3756 4.2971 4.6972 7.2300 7.4452 8.2878 8.5129 9.0849 9.2366 11.3475 11.4293 k = 0.3333 0.5774 0.2444 ( 2541 PWs) bands (ev): -7.8427 -7.8394 -7.3152 -7.3150 -3.6052 -3.5184 0.0311 0.3901 0.4290 0.9413 1.0335 1.3627 1.7523 2.0385 3.0467 3.2339 4.3030 4.7352 7.2788 7.5021 8.2555 8.4718 9.0998 9.2518 11.3428 11.4643 k = 0.3333 0.5774 0.2572 ( 2553 PWs) bands (ev): -7.8222 -7.8188 -7.3413 -7.3411 -3.6040 -3.5174 0.0392 0.3981 0.4277 0.9309 1.0846 1.4594 1.7886 2.0199 2.9306 3.1016 4.3118 4.7677 7.3208 7.5512 8.2280 8.4369 9.1120 9.2641 11.3355 11.4478 k = 0.3333 0.5774 0.2701 ( 2553 PWs) bands (ev): -7.8042 -7.8007 -7.3637 -7.3635 -3.6031 -3.5166 0.0458 0.4046 0.4259 0.9227 1.1221 1.5508 1.8339 2.0050 2.8230 2.9835 4.3210 4.7938 7.3549 7.5911 8.2061 8.4089 9.1213 9.2736 11.3269 11.4283 k = 0.3333 0.5774 0.2829 ( 2538 PWs) bands (ev): -7.7899 -7.7863 -7.3812 -7.3811 -3.6025 -3.5160 0.0506 0.4093 0.4242 0.9167 1.1469 1.6294 1.8805 1.9941 2.7324 2.8865 4.3286 4.8129 7.3800 7.6205 8.1900 8.3885 9.1280 9.2803 11.3186 11.4097 k = 0.3333 0.5774 0.2958 ( 2532 PWs) bands (ev): -7.7806 -7.7770 -7.3924 -7.3924 -3.6021 -3.5157 0.0536 0.4122 0.4230 0.9132 1.1608 1.6845 1.9169 1.9876 2.6699 2.8208 4.3336 4.8246 7.3955 7.6386 8.1803 8.3761 9.1319 9.2843 11.3125 11.3966 k = 0.3333 0.5774 0.3087 ( 2532 PWs) bands (ev): -7.7774 -7.7737 -7.3963 -7.3963 -3.6020 -3.5156 0.0546 0.4132 0.4226 0.9119 1.1652 1.7047 1.9309 1.9853 2.6472 2.7972 4.3353 4.8285 7.4007 7.6447 8.1770 8.3720 9.1333 9.2856 11.3103 11.3918 Writing output data file GeI2.save init_run : 1.19s CPU 13.08s WALL ( 1 calls) electrons : 163.59s CPU 168.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.33s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 163.53s CPU 167.63s WALL ( 1 calls) v_of_rho : 0.06s CPU 0.83s WALL ( 1 calls) v_h : 0.01s CPU 0.04s WALL ( 1 calls) v_xc : 0.05s CPU 0.57s WALL ( 1 calls) newd : 0.29s CPU 0.37s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.11s WALL ( 323 calls) cegterg : 133.69s CPU 134.78s WALL ( 682 calls) Called by sum_band: Called by *egterg: h_psi : 69.07s CPU 74.02s WALL ( 10560 calls) s_psi : 6.42s CPU 6.88s WALL ( 10560 calls) g_psi : 0.13s CPU 0.20s WALL ( 9555 calls) cdiaghg : 40.30s CPU 37.74s WALL ( 9878 calls) cegterg:over : 10.58s CPU 8.89s WALL ( 9555 calls) cegterg:upda : 0.75s CPU 2.12s WALL ( 9555 calls) cegterg:last : 0.96s CPU 1.57s WALL ( 1651 calls) Called by h_psi: h_psi:vloc : 56.74s CPU 61.07s WALL ( 10560 calls) h_psi:vnl : 12.28s CPU 12.78s WALL ( 10560 calls) add_vuspsi : 2.87s CPU 5.04s WALL ( 10560 calls) General routines calbec : 9.38s CPU 7.64s WALL ( 10560 calls) fft : 0.26s CPU 1.45s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 54.49s CPU 57.26s WALL ( 517008 calls) interpolate : 0.15s CPU 0.17s WALL ( 4 calls) davcio : 0.03s CPU 1.46s WALL ( 646 calls) Parallel routines fft_scatter : 42.67s CPU 42.53s WALL ( 517031 calls) PWSCF : 3m15.92s CPU 6m16.65s WALL This run was terminated on: 17:37: 8 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=