Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CaxAlSix2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 21 6 1518 826 130 Max 33 22 7 1523 847 135 Sum 1159 769 223 54689 30035 4753 bravais-lattice index = 14 lattice parameter (alat) = 7.8046 a.u. unit-cell volume = 712.2451 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 1.730024 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 1.730024 ) 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 0.578027 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 317 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 2) = ( 0.0113636 0.0065608 -0.0000000), wk = 0.0031546 k( 3) = ( 0.0227273 0.0131216 -0.0000000), wk = 0.0031546 k( 4) = ( 0.0340909 0.0196824 -0.0000000), wk = 0.0031546 k( 5) = ( 0.0454546 0.0262432 -0.0000000), wk = 0.0031546 k( 6) = ( 0.0568182 0.0328040 -0.0000000), wk = 0.0031546 k( 7) = ( 0.0681818 0.0393648 -0.0000000), wk = 0.0031546 k( 8) = ( 0.0795455 0.0459256 -0.0000000), wk = 0.0031546 k( 9) = ( 0.0909091 0.0524864 -0.0000000), wk = 0.0031546 k( 10) = ( 0.1022727 0.0590472 -0.0000000), wk = 0.0031546 k( 11) = ( 0.1136364 0.0656080 -0.0000000), wk = 0.0031546 k( 12) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0031546 k( 13) = ( 0.1363636 0.0787296 -0.0000000), wk = 0.0031546 k( 14) = ( 0.1477273 0.0852904 -0.0000000), wk = 0.0031546 k( 15) = ( 0.1590909 0.0918512 -0.0000000), wk = 0.0031546 k( 16) = ( 0.1704546 0.0984120 -0.0000000), wk = 0.0031546 k( 17) = ( 0.1818182 0.1049728 -0.0000000), wk = 0.0031546 k( 18) = ( 0.1931818 0.1115336 -0.0000000), wk = 0.0031546 k( 19) = ( 0.2045454 0.1180944 -0.0000000), wk = 0.0031546 k( 20) = ( 0.2159091 0.1246552 -0.0000000), wk = 0.0031546 k( 21) = ( 0.2272727 0.1312160 -0.0000000), wk = 0.0031546 k( 22) = ( 0.2386364 0.1377768 -0.0000000), wk = 0.0031546 k( 23) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0031546 k( 24) = ( 0.2613636 0.1508984 -0.0000000), wk = 0.0031546 k( 25) = ( 0.2727273 0.1574592 -0.0000000), wk = 0.0031546 k( 26) = ( 0.2840909 0.1640200 -0.0000000), wk = 0.0031546 k( 27) = ( 0.2954545 0.1705808 -0.0000000), wk = 0.0031546 k( 28) = ( 0.3068182 0.1771416 -0.0000000), wk = 0.0031546 k( 29) = ( 0.3181818 0.1837024 -0.0000000), wk = 0.0031546 k( 30) = ( 0.3295455 0.1902632 -0.0000000), wk = 0.0031546 k( 31) = ( 0.3409091 0.1968240 -0.0000000), wk = 0.0031546 k( 32) = ( 0.3522727 0.2033848 -0.0000000), wk = 0.0031546 k( 33) = ( 0.3636364 0.2099456 -0.0000000), wk = 0.0031546 k( 34) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0031546 k( 35) = ( 0.3863636 0.2230672 -0.0000000), wk = 0.0031546 k( 36) = ( 0.3977273 0.2296279 -0.0000000), wk = 0.0031546 k( 37) = ( 0.4090909 0.2361887 -0.0000000), wk = 0.0031546 k( 38) = ( 0.4204545 0.2427495 -0.0000000), wk = 0.0031546 k( 39) = ( 0.4318182 0.2493103 -0.0000000), wk = 0.0031546 k( 40) = ( 0.4431818 0.2558711 -0.0000000), wk = 0.0031546 k( 41) = ( 0.4545455 0.2624319 -0.0000000), wk = 0.0031546 k( 42) = ( 0.4659091 0.2689927 -0.0000000), wk = 0.0031546 k( 43) = ( 0.4772727 0.2755535 -0.0000000), wk = 0.0031546 k( 44) = ( 0.4886364 0.2821143 -0.0000000), wk = 0.0031546 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031546 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031546 k( 47) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0031546 k( 48) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0031546 k( 49) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0031546 k( 50) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0031546 k( 51) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0031546 k( 52) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0031546 k( 53) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0031546 k( 54) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0031546 k( 55) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0031546 k( 56) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0031546 k( 57) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0031546 k( 58) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0031546 k( 59) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0031546 k( 60) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0031546 k( 61) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0031546 k( 62) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0031546 k( 63) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0031546 k( 64) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0031546 k( 65) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0031546 k( 66) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0031546 k( 67) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0031546 k( 68) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0031546 k( 69) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0031546 k( 70) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0031546 k( 71) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0031546 k( 72) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031546 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031546 k( 74) = ( 0.3267974 0.5660297 -0.0000000), wk = 0.0031546 k( 75) = ( 0.3202614 0.5547091 -0.0000000), wk = 0.0031546 k( 76) = ( 0.3137255 0.5433885 -0.0000000), wk = 0.0031546 k( 77) = ( 0.3071895 0.5320679 -0.0000000), wk = 0.0031546 k( 78) = ( 0.3006536 0.5207473 -0.0000000), wk = 0.0031546 k( 79) = ( 0.2941177 0.5094267 -0.0000000), wk = 0.0031546 k( 80) = ( 0.2875817 0.4981061 -0.0000000), wk = 0.0031546 k( 81) = ( 0.2810457 0.4867855 -0.0000000), wk = 0.0031546 k( 82) = ( 0.2745098 0.4754649 -0.0000000), wk = 0.0031546 k( 83) = ( 0.2679739 0.4641443 -0.0000000), wk = 0.0031546 k( 84) = ( 0.2614379 0.4528237 -0.0000000), wk = 0.0031546 k( 85) = ( 0.2549020 0.4415031 -0.0000000), wk = 0.0031546 k( 86) = ( 0.2483660 0.4301825 -0.0000000), wk = 0.0031546 k( 87) = ( 0.2418301 0.4188620 -0.0000000), wk = 0.0031546 k( 88) = ( 0.2352941 0.4075414 -0.0000000), wk = 0.0031546 k( 89) = ( 0.2287582 0.3962208 -0.0000000), wk = 0.0031546 k( 90) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0031546 k( 91) = ( 0.2156863 0.3735796 -0.0000000), wk = 0.0031546 k( 92) = ( 0.2091503 0.3622590 -0.0000000), wk = 0.0031546 k( 93) = ( 0.2026144 0.3509384 -0.0000000), wk = 0.0031546 k( 94) = ( 0.1960784 0.3396178 -0.0000000), wk = 0.0031546 k( 95) = ( 0.1895425 0.3282972 -0.0000000), wk = 0.0031546 k( 96) = ( 0.1830065 0.3169766 -0.0000000), wk = 0.0031546 k( 97) = ( 0.1764706 0.3056560 -0.0000000), wk = 0.0031546 k( 98) = ( 0.1699346 0.2943354 -0.0000000), wk = 0.0031546 k( 99) = ( 0.1633987 0.2830148 -0.0000000), wk = 0.0031546 k( 100) = ( 0.1568627 0.2716943 -0.0000000), wk = 0.0031546 k( 101) = ( 0.1503268 0.2603737 -0.0000000), wk = 0.0031546 k( 102) = ( 0.1437908 0.2490531 -0.0000000), wk = 0.0031546 k( 103) = ( 0.1372549 0.2377325 -0.0000000), wk = 0.0031546 k( 104) = ( 0.1307190 0.2264119 -0.0000000), wk = 0.0031546 k( 105) = ( 0.1241830 0.2150913 -0.0000000), wk = 0.0031546 k( 106) = ( 0.1176471 0.2037707 -0.0000000), wk = 0.0031546 k( 107) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0031546 k( 108) = ( 0.1045752 0.1811295 -0.0000000), wk = 0.0031546 k( 109) = ( 0.0980392 0.1698089 -0.0000000), wk = 0.0031546 k( 110) = ( 0.0915033 0.1584883 -0.0000000), wk = 0.0031546 k( 111) = ( 0.0849673 0.1471677 -0.0000000), wk = 0.0031546 k( 112) = ( 0.0784314 0.1358471 -0.0000000), wk = 0.0031546 k( 113) = ( 0.0718954 0.1245265 -0.0000000), wk = 0.0031546 k( 114) = ( 0.0653595 0.1132059 -0.0000000), wk = 0.0031546 k( 115) = ( 0.0588235 0.1018853 -0.0000000), wk = 0.0031546 k( 116) = ( 0.0522876 0.0905647 -0.0000000), wk = 0.0031546 k( 117) = ( 0.0457516 0.0792441 -0.0000000), wk = 0.0031546 k( 118) = ( 0.0392157 0.0679236 -0.0000000), wk = 0.0031546 k( 119) = ( 0.0326797 0.0566030 -0.0000000), wk = 0.0031546 k( 120) = ( 0.0261438 0.0452824 -0.0000000), wk = 0.0031546 k( 121) = ( 0.0196078 0.0339618 -0.0000000), wk = 0.0031546 k( 122) = ( 0.0130719 0.0226412 -0.0000000), wk = 0.0031546 k( 123) = ( 0.0065359 0.0113206 -0.0000000), wk = 0.0031546 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 126) = ( 0.0000000 0.0000000 0.0131370), wk = 0.0031546 k( 127) = ( 0.0000000 0.0000000 0.0262739), wk = 0.0031546 k( 128) = ( 0.0000000 0.0000000 0.0394109), wk = 0.0031546 k( 129) = ( 0.0000000 0.0000000 0.0525479), wk = 0.0031546 k( 130) = ( 0.0000000 0.0000000 0.0656848), wk = 0.0031546 k( 131) = ( 0.0000000 0.0000000 0.0788218), wk = 0.0031546 k( 132) = ( 0.0000000 0.0000000 0.0919588), wk = 0.0031546 k( 133) = ( 0.0000000 0.0000000 0.1050957), wk = 0.0031546 k( 134) = ( 0.0000000 0.0000000 0.1182327), wk = 0.0031546 k( 135) = ( 0.0000000 0.0000000 0.1313697), wk = 0.0031546 k( 136) = ( 0.0000000 0.0000000 0.1445066), wk = 0.0031546 k( 137) = ( 0.0000000 0.0000000 0.1576436), wk = 0.0031546 k( 138) = ( 0.0000000 0.0000000 0.1707806), wk = 0.0031546 k( 139) = ( 0.0000000 0.0000000 0.1839176), wk = 0.0031546 k( 140) = ( 0.0000000 0.0000000 0.1970545), wk = 0.0031546 k( 141) = ( 0.0000000 0.0000000 0.2101915), wk = 0.0031546 k( 142) = ( 0.0000000 0.0000000 0.2233285), wk = 0.0031546 k( 143) = ( 0.0000000 0.0000000 0.2364654), wk = 0.0031546 k( 144) = ( 0.0000000 0.0000000 0.2496024), wk = 0.0031546 k( 145) = ( 0.0000000 0.0000000 0.2627394), wk = 0.0031546 k( 146) = ( 0.0000000 0.0000000 0.2758763), wk = 0.0031546 k( 147) = ( 0.0000000 0.0000000 0.2890133), wk = 0.0031546 k( 148) = ( 0.0000000 0.0000000 0.2890133), wk = 0.0031546 k( 149) = ( 0.0113636 0.0065608 0.2890133), wk = 0.0031546 k( 150) = ( 0.0227273 0.0131216 0.2890133), wk = 0.0031546 k( 151) = ( 0.0340909 0.0196824 0.2890133), wk = 0.0031546 k( 152) = ( 0.0454546 0.0262432 0.2890133), wk = 0.0031546 k( 153) = ( 0.0568182 0.0328040 0.2890133), wk = 0.0031546 k( 154) = ( 0.0681818 0.0393648 0.2890133), wk = 0.0031546 k( 155) = ( 0.0795455 0.0459256 0.2890133), wk = 0.0031546 k( 156) = ( 0.0909091 0.0524864 0.2890133), wk = 0.0031546 k( 157) = ( 0.1022727 0.0590472 0.2890133), wk = 0.0031546 k( 158) = ( 0.1136364 0.0656080 0.2890133), wk = 0.0031546 k( 159) = ( 0.1250000 0.0721688 0.2890133), wk = 0.0031546 k( 160) = ( 0.1363636 0.0787296 0.2890133), wk = 0.0031546 k( 161) = ( 0.1477273 0.0852904 0.2890133), wk = 0.0031546 k( 162) = ( 0.1590909 0.0918512 0.2890133), wk = 0.0031546 k( 163) = ( 0.1704546 0.0984120 0.2890133), wk = 0.0031546 k( 164) = ( 0.1818182 0.1049728 0.2890133), wk = 0.0031546 k( 165) = ( 0.1931818 0.1115336 0.2890133), wk = 0.0031546 k( 166) = ( 0.2045454 0.1180944 0.2890133), wk = 0.0031546 k( 167) = ( 0.2159091 0.1246552 0.2890133), wk = 0.0031546 k( 168) = ( 0.2272727 0.1312160 0.2890133), wk = 0.0031546 k( 169) = ( 0.2386364 0.1377768 0.2890133), wk = 0.0031546 k( 170) = ( 0.2500000 0.1443376 0.2890133), wk = 0.0031546 k( 171) = ( 0.2613636 0.1508984 0.2890133), wk = 0.0031546 k( 172) = ( 0.2727273 0.1574592 0.2890133), wk = 0.0031546 k( 173) = ( 0.2840909 0.1640200 0.2890133), wk = 0.0031546 k( 174) = ( 0.2954545 0.1705808 0.2890133), wk = 0.0031546 k( 175) = ( 0.3068182 0.1771416 0.2890133), wk = 0.0031546 k( 176) = ( 0.3181818 0.1837024 0.2890133), wk = 0.0031546 k( 177) = ( 0.3295455 0.1902632 0.2890133), wk = 0.0031546 k( 178) = ( 0.3409091 0.1968240 0.2890133), wk = 0.0031546 k( 179) = ( 0.3522727 0.2033848 0.2890133), wk = 0.0031546 k( 180) = ( 0.3636364 0.2099456 0.2890133), wk = 0.0031546 k( 181) = ( 0.3750000 0.2165064 0.2890133), wk = 0.0031546 k( 182) = ( 0.3863636 0.2230672 0.2890133), wk = 0.0031546 k( 183) = ( 0.3977273 0.2296279 0.2890133), wk = 0.0031546 k( 184) = ( 0.4090909 0.2361887 0.2890133), wk = 0.0031546 k( 185) = ( 0.4204545 0.2427495 0.2890133), wk = 0.0031546 k( 186) = ( 0.4318182 0.2493103 0.2890133), wk = 0.0031546 k( 187) = ( 0.4431818 0.2558711 0.2890133), wk = 0.0031546 k( 188) = ( 0.4545455 0.2624319 0.2890133), wk = 0.0031546 k( 189) = ( 0.4659091 0.2689927 0.2890133), wk = 0.0031546 k( 190) = ( 0.4772727 0.2755535 0.2890133), wk = 0.0031546 k( 191) = ( 0.4886364 0.2821143 0.2890133), wk = 0.0031546 k( 192) = ( 0.5000000 0.2886751 0.2890133), wk = 0.0031546 k( 193) = ( 0.5000000 0.2886751 0.2890133), wk = 0.0031546 k( 194) = ( 0.4935897 0.2997780 0.2890133), wk = 0.0031546 k( 195) = ( 0.4871795 0.3108809 0.2890133), wk = 0.0031546 k( 196) = ( 0.4807692 0.3219838 0.2890133), wk = 0.0031546 k( 197) = ( 0.4743590 0.3330867 0.2890133), wk = 0.0031546 k( 198) = ( 0.4679487 0.3441896 0.2890133), wk = 0.0031546 k( 199) = ( 0.4615385 0.3552925 0.2890133), wk = 0.0031546 k( 200) = ( 0.4551282 0.3663954 0.2890133), wk = 0.0031546 k( 201) = ( 0.4487179 0.3774983 0.2890133), wk = 0.0031546 k( 202) = ( 0.4423077 0.3886011 0.2890133), wk = 0.0031546 k( 203) = ( 0.4358974 0.3997040 0.2890133), wk = 0.0031546 k( 204) = ( 0.4294872 0.4108069 0.2890133), wk = 0.0031546 k( 205) = ( 0.4230769 0.4219098 0.2890133), wk = 0.0031546 k( 206) = ( 0.4166667 0.4330127 0.2890133), wk = 0.0031546 k( 207) = ( 0.4102564 0.4441156 0.2890133), wk = 0.0031546 k( 208) = ( 0.4038462 0.4552185 0.2890133), wk = 0.0031546 k( 209) = ( 0.3974359 0.4663214 0.2890133), wk = 0.0031546 k( 210) = ( 0.3910256 0.4774243 0.2890133), wk = 0.0031546 k( 211) = ( 0.3846154 0.4885271 0.2890133), wk = 0.0031546 k( 212) = ( 0.3782051 0.4996300 0.2890133), wk = 0.0031546 k( 213) = ( 0.3717949 0.5107329 0.2890133), wk = 0.0031546 k( 214) = ( 0.3653846 0.5218358 0.2890133), wk = 0.0031546 k( 215) = ( 0.3589744 0.5329387 0.2890133), wk = 0.0031546 k( 216) = ( 0.3525641 0.5440416 0.2890133), wk = 0.0031546 k( 217) = ( 0.3461538 0.5551445 0.2890133), wk = 0.0031546 k( 218) = ( 0.3397436 0.5662474 0.2890133), wk = 0.0031546 k( 219) = ( 0.3333333 0.5773503 0.2890133), wk = 0.0031546 k( 220) = ( 0.3333333 0.5773503 0.2890133), wk = 0.0031546 k( 221) = ( 0.3267974 0.5660297 0.2890133), wk = 0.0031546 k( 222) = ( 0.3202614 0.5547091 0.2890133), wk = 0.0031546 k( 223) = ( 0.3137255 0.5433885 0.2890133), wk = 0.0031546 k( 224) = ( 0.3071895 0.5320679 0.2890133), wk = 0.0031546 k( 225) = ( 0.3006536 0.5207473 0.2890133), wk = 0.0031546 k( 226) = ( 0.2941177 0.5094267 0.2890133), wk = 0.0031546 k( 227) = ( 0.2875817 0.4981061 0.2890133), wk = 0.0031546 k( 228) = ( 0.2810457 0.4867855 0.2890133), wk = 0.0031546 k( 229) = ( 0.2745098 0.4754649 0.2890133), wk = 0.0031546 k( 230) = ( 0.2679739 0.4641443 0.2890133), wk = 0.0031546 k( 231) = ( 0.2614379 0.4528237 0.2890133), wk = 0.0031546 k( 232) = ( 0.2549020 0.4415031 0.2890133), wk = 0.0031546 k( 233) = ( 0.2483660 0.4301825 0.2890133), wk = 0.0031546 k( 234) = ( 0.2418301 0.4188620 0.2890133), wk = 0.0031546 k( 235) = ( 0.2352941 0.4075414 0.2890133), wk = 0.0031546 k( 236) = ( 0.2287582 0.3962208 0.2890133), wk = 0.0031546 k( 237) = ( 0.2222222 0.3849002 0.2890133), wk = 0.0031546 k( 238) = ( 0.2156863 0.3735796 0.2890133), wk = 0.0031546 k( 239) = ( 0.2091503 0.3622590 0.2890133), wk = 0.0031546 k( 240) = ( 0.2026144 0.3509384 0.2890133), wk = 0.0031546 k( 241) = ( 0.1960784 0.3396178 0.2890133), wk = 0.0031546 k( 242) = ( 0.1895425 0.3282972 0.2890133), wk = 0.0031546 k( 243) = ( 0.1830065 0.3169766 0.2890133), wk = 0.0031546 k( 244) = ( 0.1764706 0.3056560 0.2890133), wk = 0.0031546 k( 245) = ( 0.1699346 0.2943354 0.2890133), wk = 0.0031546 k( 246) = ( 0.1633987 0.2830148 0.2890133), wk = 0.0031546 k( 247) = ( 0.1568627 0.2716943 0.2890133), wk = 0.0031546 k( 248) = ( 0.1503268 0.2603737 0.2890133), wk = 0.0031546 k( 249) = ( 0.1437908 0.2490531 0.2890133), wk = 0.0031546 k( 250) = ( 0.1372549 0.2377325 0.2890133), wk = 0.0031546 k( 251) = ( 0.1307190 0.2264119 0.2890133), wk = 0.0031546 k( 252) = ( 0.1241830 0.2150913 0.2890133), wk = 0.0031546 k( 253) = ( 0.1176471 0.2037707 0.2890133), wk = 0.0031546 k( 254) = ( 0.1111111 0.1924501 0.2890133), wk = 0.0031546 k( 255) = ( 0.1045752 0.1811295 0.2890133), wk = 0.0031546 k( 256) = ( 0.0980392 0.1698089 0.2890133), wk = 0.0031546 k( 257) = ( 0.0915033 0.1584883 0.2890133), wk = 0.0031546 k( 258) = ( 0.0849673 0.1471677 0.2890133), wk = 0.0031546 k( 259) = ( 0.0784314 0.1358471 0.2890133), wk = 0.0031546 k( 260) = ( 0.0718954 0.1245265 0.2890133), wk = 0.0031546 k( 261) = ( 0.0653595 0.1132059 0.2890133), wk = 0.0031546 k( 262) = ( 0.0588235 0.1018853 0.2890133), wk = 0.0031546 k( 263) = ( 0.0522876 0.0905647 0.2890133), wk = 0.0031546 k( 264) = ( 0.0457516 0.0792441 0.2890133), wk = 0.0031546 k( 265) = ( 0.0392157 0.0679236 0.2890133), wk = 0.0031546 k( 266) = ( 0.0326797 0.0566030 0.2890133), wk = 0.0031546 k( 267) = ( 0.0261438 0.0452824 0.2890133), wk = 0.0031546 k( 268) = ( 0.0196078 0.0339618 0.2890133), wk = 0.0031546 k( 269) = ( 0.0130719 0.0226412 0.2890133), wk = 0.0031546 k( 270) = ( 0.0065359 0.0113206 0.2890133), wk = 0.0031546 k( 271) = ( 0.0000000 0.0000000 0.2890133), wk = 0.0031546 k( 272) = ( 0.5000000 0.2886751 0.2890133), wk = 0.0031546 k( 273) = ( 0.5000000 0.2886751 0.2758763), wk = 0.0031546 k( 274) = ( 0.5000000 0.2886751 0.2627394), wk = 0.0031546 k( 275) = ( 0.5000000 0.2886751 0.2496024), wk = 0.0031546 k( 276) = ( 0.5000000 0.2886751 0.2364654), wk = 0.0031546 k( 277) = ( 0.5000000 0.2886751 0.2233285), wk = 0.0031546 k( 278) = ( 0.5000000 0.2886751 0.2101915), wk = 0.0031546 k( 279) = ( 0.5000000 0.2886751 0.1970545), wk = 0.0031546 k( 280) = ( 0.5000000 0.2886751 0.1839176), wk = 0.0031546 k( 281) = ( 0.5000000 0.2886751 0.1707806), wk = 0.0031546 k( 282) = ( 0.5000000 0.2886751 0.1576436), wk = 0.0031546 k( 283) = ( 0.5000000 0.2886751 0.1445066), wk = 0.0031546 k( 284) = ( 0.5000000 0.2886751 0.1313697), wk = 0.0031546 k( 285) = ( 0.5000000 0.2886751 0.1182327), wk = 0.0031546 k( 286) = ( 0.5000000 0.2886751 0.1050957), wk = 0.0031546 k( 287) = ( 0.5000000 0.2886751 0.0919588), wk = 0.0031546 k( 288) = ( 0.5000000 0.2886751 0.0788218), wk = 0.0031546 k( 289) = ( 0.5000000 0.2886751 0.0656848), wk = 0.0031546 k( 290) = ( 0.5000000 0.2886751 0.0525479), wk = 0.0031546 k( 291) = ( 0.5000000 0.2886751 0.0394109), wk = 0.0031546 k( 292) = ( 0.5000000 0.2886751 0.0262739), wk = 0.0031546 k( 293) = ( 0.5000000 0.2886751 0.0131370), wk = 0.0031546 k( 294) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031546 k( 295) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031546 k( 296) = ( 0.3333333 0.5773503 0.0131370), wk = 0.0031546 k( 297) = ( 0.3333333 0.5773503 0.0262739), wk = 0.0031546 k( 298) = ( 0.3333333 0.5773503 0.0394109), wk = 0.0031546 k( 299) = ( 0.3333333 0.5773503 0.0525479), wk = 0.0031546 k( 300) = ( 0.3333333 0.5773503 0.0656848), wk = 0.0031546 k( 301) = ( 0.3333333 0.5773503 0.0788218), wk = 0.0031546 k( 302) = ( 0.3333333 0.5773503 0.0919588), wk = 0.0031546 k( 303) = ( 0.3333333 0.5773503 0.1050957), wk = 0.0031546 k( 304) = ( 0.3333333 0.5773503 0.1182327), wk = 0.0031546 k( 305) = ( 0.3333333 0.5773503 0.1313697), wk = 0.0031546 k( 306) = ( 0.3333333 0.5773503 0.1445066), wk = 0.0031546 k( 307) = ( 0.3333333 0.5773503 0.1576436), wk = 0.0031546 k( 308) = ( 0.3333333 0.5773503 0.1707806), wk = 0.0031546 k( 309) = ( 0.3333333 0.5773503 0.1839176), wk = 0.0031546 k( 310) = ( 0.3333333 0.5773503 0.1970545), wk = 0.0031546 k( 311) = ( 0.3333333 0.5773503 0.2101915), wk = 0.0031546 k( 312) = ( 0.3333333 0.5773503 0.2233285), wk = 0.0031546 k( 313) = ( 0.3333333 0.5773503 0.2364654), wk = 0.0031546 k( 314) = ( 0.3333333 0.5773503 0.2496024), wk = 0.0031546 k( 315) = ( 0.3333333 0.5773503 0.2627394), wk = 0.0031546 k( 316) = ( 0.3333333 0.5773503 0.2758763), wk = 0.0031546 k( 317) = ( 0.3333333 0.5773503 0.2890133), wk = 0.0031546 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 2) = ( 0.0113636 -0.0000000 0.0000000), wk = 0.0031546 k( 3) = ( 0.0227273 0.0000000 0.0000000), wk = 0.0031546 k( 4) = ( 0.0340909 0.0000000 0.0000000), wk = 0.0031546 k( 5) = ( 0.0454546 0.0000000 0.0000000), wk = 0.0031546 k( 6) = ( 0.0568182 0.0000000 0.0000000), wk = 0.0031546 k( 7) = ( 0.0681818 0.0000000 0.0000000), wk = 0.0031546 k( 8) = ( 0.0795455 0.0000000 0.0000000), wk = 0.0031546 k( 9) = ( 0.0909091 0.0000000 0.0000000), wk = 0.0031546 k( 10) = ( 0.1022727 0.0000000 0.0000000), wk = 0.0031546 k( 11) = ( 0.1136364 0.0000000 0.0000000), wk = 0.0031546 k( 12) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0031546 k( 13) = ( 0.1363636 0.0000000 0.0000000), wk = 0.0031546 k( 14) = ( 0.1477273 0.0000000 -0.0000000), wk = 0.0031546 k( 15) = ( 0.1590909 0.0000000 0.0000000), wk = 0.0031546 k( 16) = ( 0.1704546 0.0000000 0.0000000), wk = 0.0031546 k( 17) = ( 0.1818182 0.0000000 0.0000000), wk = 0.0031546 k( 18) = ( 0.1931818 0.0000000 0.0000000), wk = 0.0031546 k( 19) = ( 0.2045454 0.0000000 -0.0000000), wk = 0.0031546 k( 20) = ( 0.2159091 -0.0000000 0.0000000), wk = 0.0031546 k( 21) = ( 0.2272727 0.0000000 -0.0000000), wk = 0.0031546 k( 22) = ( 0.2386364 0.0000000 0.0000000), wk = 0.0031546 k( 23) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0031546 k( 24) = ( 0.2613636 -0.0000000 0.0000000), wk = 0.0031546 k( 25) = ( 0.2727273 -0.0000000 -0.0000000), wk = 0.0031546 k( 26) = ( 0.2840909 -0.0000000 0.0000000), wk = 0.0031546 k( 27) = ( 0.2954545 0.0000000 -0.0000000), wk = 0.0031546 k( 28) = ( 0.3068182 0.0000000 0.0000000), wk = 0.0031546 k( 29) = ( 0.3181818 0.0000000 0.0000000), wk = 0.0031546 k( 30) = ( 0.3295455 0.0000000 -0.0000000), wk = 0.0031546 k( 31) = ( 0.3409091 -0.0000000 0.0000000), wk = 0.0031546 k( 32) = ( 0.3522727 0.0000000 0.0000000), wk = 0.0031546 k( 33) = ( 0.3636364 0.0000000 0.0000000), wk = 0.0031546 k( 34) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0031546 k( 35) = ( 0.3863636 0.0000000 0.0000000), wk = 0.0031546 k( 36) = ( 0.3977273 0.0000000 -0.0000000), wk = 0.0031546 k( 37) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0031546 k( 38) = ( 0.4204545 0.0000000 0.0000000), wk = 0.0031546 k( 39) = ( 0.4318182 -0.0000000 0.0000000), wk = 0.0031546 k( 40) = ( 0.4431818 0.0000000 0.0000000), wk = 0.0031546 k( 41) = ( 0.4545455 0.0000000 0.0000000), wk = 0.0031546 k( 42) = ( 0.4659091 -0.0000000 0.0000000), wk = 0.0031546 k( 43) = ( 0.4772727 0.0000000 0.0000000), wk = 0.0031546 k( 44) = ( 0.4886364 0.0000000 -0.0000000), wk = 0.0031546 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031546 k( 46) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031546 k( 47) = ( 0.4935897 0.0128205 0.0000000), wk = 0.0031546 k( 48) = ( 0.4871795 0.0256410 0.0000000), wk = 0.0031546 k( 49) = ( 0.4807692 0.0384615 0.0000000), wk = 0.0031546 k( 50) = ( 0.4743590 0.0512821 0.0000000), wk = 0.0031546 k( 51) = ( 0.4679487 0.0641026 0.0000000), wk = 0.0031546 k( 52) = ( 0.4615385 0.0769231 -0.0000000), wk = 0.0031546 k( 53) = ( 0.4551282 0.0897436 -0.0000000), wk = 0.0031546 k( 54) = ( 0.4487179 0.1025641 0.0000000), wk = 0.0031546 k( 55) = ( 0.4423077 0.1153846 0.0000000), wk = 0.0031546 k( 56) = ( 0.4358974 0.1282051 0.0000000), wk = 0.0031546 k( 57) = ( 0.4294872 0.1410256 0.0000000), wk = 0.0031546 k( 58) = ( 0.4230769 0.1538462 -0.0000000), wk = 0.0031546 k( 59) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0031546 k( 60) = ( 0.4102564 0.1794872 0.0000000), wk = 0.0031546 k( 61) = ( 0.4038462 0.1923077 -0.0000000), wk = 0.0031546 k( 62) = ( 0.3974359 0.2051282 -0.0000000), wk = 0.0031546 k( 63) = ( 0.3910256 0.2179487 0.0000000), wk = 0.0031546 k( 64) = ( 0.3846154 0.2307692 0.0000000), wk = 0.0031546 k( 65) = ( 0.3782051 0.2435897 -0.0000000), wk = 0.0031546 k( 66) = ( 0.3717949 0.2564103 -0.0000000), wk = 0.0031546 k( 67) = ( 0.3653846 0.2692308 0.0000000), wk = 0.0031546 k( 68) = ( 0.3589744 0.2820513 0.0000000), wk = 0.0031546 k( 69) = ( 0.3525641 0.2948718 0.0000000), wk = 0.0031546 k( 70) = ( 0.3461538 0.3076923 0.0000000), wk = 0.0031546 k( 71) = ( 0.3397436 0.3205128 -0.0000000), wk = 0.0031546 k( 72) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031546 k( 73) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031546 k( 74) = ( 0.3267974 0.3267974 0.0000000), wk = 0.0031546 k( 75) = ( 0.3202614 0.3202614 -0.0000000), wk = 0.0031546 k( 76) = ( 0.3137255 0.3137255 0.0000000), wk = 0.0031546 k( 77) = ( 0.3071895 0.3071895 -0.0000000), wk = 0.0031546 k( 78) = ( 0.3006536 0.3006536 0.0000000), wk = 0.0031546 k( 79) = ( 0.2941177 0.2941177 -0.0000000), wk = 0.0031546 k( 80) = ( 0.2875817 0.2875817 -0.0000000), wk = 0.0031546 k( 81) = ( 0.2810457 0.2810457 0.0000000), wk = 0.0031546 k( 82) = ( 0.2745098 0.2745098 0.0000000), wk = 0.0031546 k( 83) = ( 0.2679739 0.2679739 -0.0000000), wk = 0.0031546 k( 84) = ( 0.2614379 0.2614379 -0.0000000), wk = 0.0031546 k( 85) = ( 0.2549020 0.2549020 -0.0000000), wk = 0.0031546 k( 86) = ( 0.2483660 0.2483660 -0.0000000), wk = 0.0031546 k( 87) = ( 0.2418301 0.2418301 0.0000000), wk = 0.0031546 k( 88) = ( 0.2352941 0.2352941 0.0000000), wk = 0.0031546 k( 89) = ( 0.2287582 0.2287582 0.0000000), wk = 0.0031546 k( 90) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0031546 k( 91) = ( 0.2156863 0.2156863 0.0000000), wk = 0.0031546 k( 92) = ( 0.2091503 0.2091503 -0.0000000), wk = 0.0031546 k( 93) = ( 0.2026144 0.2026144 -0.0000000), wk = 0.0031546 k( 94) = ( 0.1960784 0.1960784 -0.0000000), wk = 0.0031546 k( 95) = ( 0.1895425 0.1895425 0.0000000), wk = 0.0031546 k( 96) = ( 0.1830065 0.1830065 -0.0000000), wk = 0.0031546 k( 97) = ( 0.1764706 0.1764706 -0.0000000), wk = 0.0031546 k( 98) = ( 0.1699346 0.1699346 0.0000000), wk = 0.0031546 k( 99) = ( 0.1633987 0.1633987 0.0000000), wk = 0.0031546 k( 100) = ( 0.1568627 0.1568627 -0.0000000), wk = 0.0031546 k( 101) = ( 0.1503268 0.1503268 -0.0000000), wk = 0.0031546 k( 102) = ( 0.1437908 0.1437908 -0.0000000), wk = 0.0031546 k( 103) = ( 0.1372549 0.1372549 0.0000000), wk = 0.0031546 k( 104) = ( 0.1307190 0.1307190 -0.0000000), wk = 0.0031546 k( 105) = ( 0.1241830 0.1241830 -0.0000000), wk = 0.0031546 k( 106) = ( 0.1176471 0.1176471 0.0000000), wk = 0.0031546 k( 107) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0031546 k( 108) = ( 0.1045752 0.1045752 -0.0000000), wk = 0.0031546 k( 109) = ( 0.0980392 0.0980392 -0.0000000), wk = 0.0031546 k( 110) = ( 0.0915033 0.0915033 -0.0000000), wk = 0.0031546 k( 111) = ( 0.0849673 0.0849673 0.0000000), wk = 0.0031546 k( 112) = ( 0.0784314 0.0784314 0.0000000), wk = 0.0031546 k( 113) = ( 0.0718954 0.0718954 0.0000000), wk = 0.0031546 k( 114) = ( 0.0653595 0.0653595 0.0000000), wk = 0.0031546 k( 115) = ( 0.0588235 0.0588235 0.0000000), wk = 0.0031546 k( 116) = ( 0.0522876 0.0522876 -0.0000000), wk = 0.0031546 k( 117) = ( 0.0457516 0.0457516 0.0000000), wk = 0.0031546 k( 118) = ( 0.0392157 0.0392157 -0.0000000), wk = 0.0031546 k( 119) = ( 0.0326797 0.0326797 0.0000000), wk = 0.0031546 k( 120) = ( 0.0261438 0.0261438 -0.0000000), wk = 0.0031546 k( 121) = ( 0.0196078 0.0196078 0.0000000), wk = 0.0031546 k( 122) = ( 0.0130719 0.0130719 -0.0000000), wk = 0.0031546 k( 123) = ( 0.0065359 0.0065359 -0.0000000), wk = 0.0031546 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 126) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0031546 k( 127) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0031546 k( 128) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0031546 k( 129) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0031546 k( 130) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0031546 k( 131) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0031546 k( 132) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0031546 k( 133) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0031546 k( 134) = ( 0.0000000 0.0000000 0.2045455), wk = 0.0031546 k( 135) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0031546 k( 136) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0031546 k( 137) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0031546 k( 138) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0031546 k( 139) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0031546 k( 140) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0031546 k( 141) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0031546 k( 142) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0031546 k( 143) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0031546 k( 144) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0031546 k( 145) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0031546 k( 146) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0031546 k( 147) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031546 k( 148) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031546 k( 149) = ( 0.0113636 -0.0000000 0.5000000), wk = 0.0031546 k( 150) = ( 0.0227273 0.0000000 0.5000000), wk = 0.0031546 k( 151) = ( 0.0340909 0.0000000 0.5000000), wk = 0.0031546 k( 152) = ( 0.0454546 0.0000000 0.5000000), wk = 0.0031546 k( 153) = ( 0.0568182 0.0000000 0.5000000), wk = 0.0031546 k( 154) = ( 0.0681818 0.0000000 0.5000000), wk = 0.0031546 k( 155) = ( 0.0795455 0.0000000 0.5000000), wk = 0.0031546 k( 156) = ( 0.0909091 0.0000000 0.5000000), wk = 0.0031546 k( 157) = ( 0.1022727 0.0000000 0.5000000), wk = 0.0031546 k( 158) = ( 0.1136364 0.0000000 0.5000000), wk = 0.0031546 k( 159) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0031546 k( 160) = ( 0.1363636 0.0000000 0.5000000), wk = 0.0031546 k( 161) = ( 0.1477273 0.0000000 0.5000000), wk = 0.0031546 k( 162) = ( 0.1590909 0.0000000 0.5000000), wk = 0.0031546 k( 163) = ( 0.1704546 0.0000000 0.5000000), wk = 0.0031546 k( 164) = ( 0.1818182 0.0000000 0.5000000), wk = 0.0031546 k( 165) = ( 0.1931818 0.0000000 0.5000000), wk = 0.0031546 k( 166) = ( 0.2045454 0.0000000 0.5000000), wk = 0.0031546 k( 167) = ( 0.2159091 -0.0000000 0.5000000), wk = 0.0031546 k( 168) = ( 0.2272727 0.0000000 0.5000000), wk = 0.0031546 k( 169) = ( 0.2386364 0.0000000 0.5000000), wk = 0.0031546 k( 170) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0031546 k( 171) = ( 0.2613636 -0.0000000 0.5000000), wk = 0.0031546 k( 172) = ( 0.2727273 -0.0000000 0.5000000), wk = 0.0031546 k( 173) = ( 0.2840909 -0.0000000 0.5000000), wk = 0.0031546 k( 174) = ( 0.2954545 0.0000000 0.5000000), wk = 0.0031546 k( 175) = ( 0.3068182 0.0000000 0.5000000), wk = 0.0031546 k( 176) = ( 0.3181818 0.0000000 0.5000000), wk = 0.0031546 k( 177) = ( 0.3295455 0.0000000 0.5000000), wk = 0.0031546 k( 178) = ( 0.3409091 -0.0000000 0.5000000), wk = 0.0031546 k( 179) = ( 0.3522727 0.0000000 0.5000000), wk = 0.0031546 k( 180) = ( 0.3636364 0.0000000 0.5000000), wk = 0.0031546 k( 181) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0031546 k( 182) = ( 0.3863636 0.0000000 0.5000000), wk = 0.0031546 k( 183) = ( 0.3977273 0.0000000 0.5000000), wk = 0.0031546 k( 184) = ( 0.4090909 0.0000000 0.5000000), wk = 0.0031546 k( 185) = ( 0.4204545 0.0000000 0.5000000), wk = 0.0031546 k( 186) = ( 0.4318182 -0.0000000 0.5000000), wk = 0.0031546 k( 187) = ( 0.4431818 0.0000000 0.5000000), wk = 0.0031546 k( 188) = ( 0.4545455 0.0000000 0.5000000), wk = 0.0031546 k( 189) = ( 0.4659091 -0.0000000 0.5000000), wk = 0.0031546 k( 190) = ( 0.4772727 0.0000000 0.5000000), wk = 0.0031546 k( 191) = ( 0.4886364 0.0000000 0.5000000), wk = 0.0031546 k( 192) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031546 k( 193) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031546 k( 194) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0031546 k( 195) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0031546 k( 196) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0031546 k( 197) = ( 0.4743590 0.0512821 0.5000000), wk = 0.0031546 k( 198) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0031546 k( 199) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0031546 k( 200) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0031546 k( 201) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0031546 k( 202) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0031546 k( 203) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0031546 k( 204) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0031546 k( 205) = ( 0.4230769 0.1538462 0.5000000), wk = 0.0031546 k( 206) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0031546 k( 207) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0031546 k( 208) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0031546 k( 209) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0031546 k( 210) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0031546 k( 211) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0031546 k( 212) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0031546 k( 213) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0031546 k( 214) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0031546 k( 215) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0031546 k( 216) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0031546 k( 217) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0031546 k( 218) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0031546 k( 219) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031546 k( 220) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031546 k( 221) = ( 0.3267974 0.3267974 0.5000000), wk = 0.0031546 k( 222) = ( 0.3202614 0.3202614 0.5000000), wk = 0.0031546 k( 223) = ( 0.3137255 0.3137255 0.5000000), wk = 0.0031546 k( 224) = ( 0.3071895 0.3071895 0.5000000), wk = 0.0031546 k( 225) = ( 0.3006536 0.3006536 0.5000000), wk = 0.0031546 k( 226) = ( 0.2941177 0.2941177 0.5000000), wk = 0.0031546 k( 227) = ( 0.2875817 0.2875817 0.5000000), wk = 0.0031546 k( 228) = ( 0.2810457 0.2810457 0.5000000), wk = 0.0031546 k( 229) = ( 0.2745098 0.2745098 0.5000000), wk = 0.0031546 k( 230) = ( 0.2679739 0.2679739 0.5000000), wk = 0.0031546 k( 231) = ( 0.2614379 0.2614379 0.5000000), wk = 0.0031546 k( 232) = ( 0.2549020 0.2549020 0.5000000), wk = 0.0031546 k( 233) = ( 0.2483660 0.2483660 0.5000000), wk = 0.0031546 k( 234) = ( 0.2418301 0.2418301 0.5000000), wk = 0.0031546 k( 235) = ( 0.2352941 0.2352941 0.5000000), wk = 0.0031546 k( 236) = ( 0.2287582 0.2287582 0.5000000), wk = 0.0031546 k( 237) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0031546 k( 238) = ( 0.2156863 0.2156863 0.5000000), wk = 0.0031546 k( 239) = ( 0.2091503 0.2091503 0.5000000), wk = 0.0031546 k( 240) = ( 0.2026144 0.2026144 0.5000000), wk = 0.0031546 k( 241) = ( 0.1960784 0.1960784 0.5000000), wk = 0.0031546 k( 242) = ( 0.1895425 0.1895425 0.5000000), wk = 0.0031546 k( 243) = ( 0.1830065 0.1830065 0.5000000), wk = 0.0031546 k( 244) = ( 0.1764706 0.1764706 0.5000000), wk = 0.0031546 k( 245) = ( 0.1699346 0.1699346 0.5000000), wk = 0.0031546 k( 246) = ( 0.1633987 0.1633987 0.5000000), wk = 0.0031546 k( 247) = ( 0.1568627 0.1568627 0.5000000), wk = 0.0031546 k( 248) = ( 0.1503268 0.1503268 0.5000000), wk = 0.0031546 k( 249) = ( 0.1437908 0.1437908 0.5000000), wk = 0.0031546 k( 250) = ( 0.1372549 0.1372549 0.5000000), wk = 0.0031546 k( 251) = ( 0.1307190 0.1307190 0.5000000), wk = 0.0031546 k( 252) = ( 0.1241830 0.1241830 0.5000000), wk = 0.0031546 k( 253) = ( 0.1176471 0.1176471 0.5000000), wk = 0.0031546 k( 254) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0031546 k( 255) = ( 0.1045752 0.1045752 0.5000000), wk = 0.0031546 k( 256) = ( 0.0980392 0.0980392 0.5000000), wk = 0.0031546 k( 257) = ( 0.0915033 0.0915033 0.5000000), wk = 0.0031546 k( 258) = ( 0.0849673 0.0849673 0.5000000), wk = 0.0031546 k( 259) = ( 0.0784314 0.0784314 0.5000000), wk = 0.0031546 k( 260) = ( 0.0718954 0.0718954 0.5000000), wk = 0.0031546 k( 261) = ( 0.0653595 0.0653595 0.5000000), wk = 0.0031546 k( 262) = ( 0.0588235 0.0588235 0.5000000), wk = 0.0031546 k( 263) = ( 0.0522876 0.0522876 0.5000000), wk = 0.0031546 k( 264) = ( 0.0457516 0.0457516 0.5000000), wk = 0.0031546 k( 265) = ( 0.0392157 0.0392157 0.5000000), wk = 0.0031546 k( 266) = ( 0.0326797 0.0326797 0.5000000), wk = 0.0031546 k( 267) = ( 0.0261438 0.0261438 0.5000000), wk = 0.0031546 k( 268) = ( 0.0196078 0.0196078 0.5000000), wk = 0.0031546 k( 269) = ( 0.0130719 0.0130719 0.5000000), wk = 0.0031546 k( 270) = ( 0.0065359 0.0065359 0.5000000), wk = 0.0031546 k( 271) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031546 k( 272) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031546 k( 273) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0031546 k( 274) = ( 0.5000000 0.0000000 0.4545455), wk = 0.0031546 k( 275) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0031546 k( 276) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0031546 k( 277) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0031546 k( 278) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0031546 k( 279) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0031546 k( 280) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0031546 k( 281) = ( 0.5000000 0.0000000 0.2954546), wk = 0.0031546 k( 282) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0031546 k( 283) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0031546 k( 284) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0031546 k( 285) = ( 0.5000000 0.0000000 0.2045455), wk = 0.0031546 k( 286) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0031546 k( 287) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0031546 k( 288) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0031546 k( 289) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0031546 k( 290) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0031546 k( 291) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0031546 k( 292) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0031546 k( 293) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0031546 k( 294) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031546 k( 295) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031546 k( 296) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0031546 k( 297) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0031546 k( 298) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0031546 k( 299) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0031546 k( 300) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0031546 k( 301) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0031546 k( 302) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0031546 k( 303) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0031546 k( 304) = ( 0.3333333 0.3333333 0.2045455), wk = 0.0031546 k( 305) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0031546 k( 306) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0031546 k( 307) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0031546 k( 308) = ( 0.3333333 0.3333333 0.2954546), wk = 0.0031546 k( 309) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0031546 k( 310) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0031546 k( 311) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0031546 k( 312) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0031546 k( 313) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0031546 k( 314) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0031546 k( 315) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0031546 k( 316) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0031546 k( 317) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031546 Dense grid: 54689 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 30035 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 224, 32) NL pseudopotentials 0.29 Mb ( 112, 170) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1521) G-vector shells 0.01 Mb ( 705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 224, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.17 Mb ( 170, 2, 32) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./CaxAlSix2.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.2 secs Computing kpt #: 4 total cpu time spent up to now is 4.8 secs Computing kpt #: 5 total cpu time spent up to now is 5.4 secs Computing kpt #: 6 total cpu time spent up to now is 6.0 secs Computing kpt #: 7 total cpu time spent up to now is 6.5 secs Computing kpt #: 8 total cpu time spent up to now is 7.2 secs Computing kpt #: 9 total cpu time spent up to now is 7.9 secs Computing kpt #: 10 total cpu time spent up to now is 8.5 secs Computing kpt #: 11 total cpu time spent up to now is 9.4 secs Computing kpt #: 12 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 10.3 secs Computing kpt #: 13 total cpu time spent up to now is 11.0 secs Computing kpt #: 14 total cpu time spent up to now is 11.7 secs Computing kpt #: 15 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 12.6 secs Computing kpt #: 16 total cpu time spent up to now is 13.2 secs Computing kpt #: 17 total cpu time spent up to now is 13.8 secs Computing kpt #: 18 total cpu time spent up to now is 14.4 secs Computing kpt #: 19 total cpu time spent up to now is 15.0 secs Computing kpt #: 20 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 15.9 secs Computing kpt #: 21 total cpu time spent up to now is 16.3 secs Computing kpt #: 22 total cpu time spent up to now is 16.8 secs Computing kpt #: 23 total cpu time spent up to now is 17.3 secs Computing kpt #: 24 total cpu time spent up to now is 17.7 secs Computing kpt #: 25 total cpu time spent up to now is 18.0 secs Computing kpt #: 26 total cpu time spent up to now is 18.4 secs Computing kpt #: 27 total cpu time spent up to now is 18.7 secs Computing kpt #: 28 total cpu time spent up to now is 19.1 secs Computing kpt #: 29 total cpu time spent up to now is 19.4 secs Computing kpt #: 30 total cpu time spent up to now is 19.8 secs Computing kpt #: 31 total cpu time spent up to now is 20.1 secs Computing kpt #: 32 total cpu time spent up to now is 20.5 secs Computing kpt #: 33 total cpu time spent up to now is 20.9 secs Computing kpt #: 34 total cpu time spent up to now is 21.2 secs Computing kpt #: 35 total cpu time spent up to now is 21.6 secs Computing kpt #: 36 total cpu time spent up to now is 22.0 secs Computing kpt #: 37 total cpu time spent up to now is 22.5 secs Computing kpt #: 38 total cpu time spent up to now is 23.0 secs Computing kpt #: 39 total cpu time spent up to now is 23.4 secs Computing kpt #: 40 total cpu time spent up to now is 23.9 secs Computing kpt #: 41 total cpu time spent up to now is 24.4 secs Computing kpt #: 42 total cpu time spent up to now is 24.9 secs Computing kpt #: 43 total cpu time spent up to now is 25.3 secs Computing kpt #: 44 total cpu time spent up to now is 25.8 secs Computing kpt #: 45 total cpu time spent up to now is 26.3 secs Computing kpt #: 46 total cpu time spent up to now is 26.8 secs Computing kpt #: 47 total cpu time spent up to now is 27.3 secs Computing kpt #: 48 total cpu time spent up to now is 27.8 secs Computing kpt #: 49 total cpu time spent up to now is 28.3 secs Computing kpt #: 50 total cpu time spent up to now is 28.8 secs Computing kpt #: 51 total cpu time spent up to now is 29.2 secs Computing kpt #: 52 total cpu time spent up to now is 29.6 secs Computing kpt #: 53 total cpu time spent up to now is 30.0 secs Computing kpt #: 54 total cpu time spent up to now is 30.4 secs Computing kpt #: 55 total cpu time spent up to now is 30.7 secs Computing kpt #: 56 total cpu time spent up to now is 31.1 secs Computing kpt #: 57 total cpu time spent up to now is 31.5 secs Computing kpt #: 58 total cpu time spent up to now is 31.8 secs Computing kpt #: 59 total cpu time spent up to now is 32.1 secs Computing kpt #: 60 total cpu time spent up to now is 32.5 secs Computing kpt #: 61 total cpu time spent up to now is 32.9 secs Computing kpt #: 62 total cpu time spent up to now is 33.3 secs Computing kpt #: 63 total cpu time spent up to now is 33.7 secs Computing kpt #: 64 total cpu time spent up to now is 34.1 secs Computing kpt #: 65 total cpu time spent up to now is 34.4 secs Computing kpt #: 66 total cpu time spent up to now is 34.8 secs Computing kpt #: 67 total cpu time spent up to now is 35.2 secs Computing kpt #: 68 total cpu time spent up to now is 35.6 secs Computing kpt #: 69 total cpu time spent up to now is 36.0 secs Computing kpt #: 70 total cpu time spent up to now is 36.4 secs Computing kpt #: 71 total cpu time spent up to now is 36.8 secs Computing kpt #: 72 total cpu time spent up to now is 37.4 secs Computing kpt #: 73 total cpu time spent up to now is 38.2 secs Computing kpt #: 74 total cpu time spent up to now is 38.8 secs Computing kpt #: 75 total cpu time spent up to now is 39.5 secs Computing kpt #: 76 total cpu time spent up to now is 40.0 secs Computing kpt #: 77 total cpu time spent up to now is 40.4 secs Computing kpt #: 78 total cpu time spent up to now is 40.9 secs Computing kpt #: 79 total cpu time spent up to now is 41.3 secs Computing kpt #: 80 total cpu time spent up to now is 41.7 secs Computing kpt #: 81 total cpu time spent up to now is 42.1 secs Computing kpt #: 82 total cpu time spent up to now is 42.5 secs Computing kpt #: 83 total cpu time spent up to now is 43.2 secs Computing kpt #: 84 total cpu time spent up to now is 43.5 secs Computing kpt #: 85 total cpu time spent up to now is 43.9 secs Computing kpt #: 86 total cpu time spent up to now is 44.3 secs Computing kpt #: 87 total cpu time spent up to now is 44.6 secs Computing kpt #: 88 total cpu time spent up to now is 45.0 secs Computing kpt #: 89 total cpu time spent up to now is 45.3 secs Computing kpt #: 90 total cpu time spent up to now is 45.7 secs Computing kpt #: 91 total cpu time spent up to now is 46.0 secs Computing kpt #: 92 total cpu time spent up to now is 46.4 secs Computing kpt #: 93 total cpu time spent up to now is 46.7 secs Computing kpt #: 94 total cpu time spent up to now is 47.1 secs Computing kpt #: 95 total cpu time spent up to now is 47.4 secs Computing kpt #: 96 total cpu time spent up to now is 47.8 secs Computing kpt #: 97 total cpu time spent up to now is 48.2 secs Computing kpt #: 98 total cpu time spent up to now is 48.6 secs Computing kpt #: 99 total cpu time spent up to now is 49.0 secs Computing kpt #: 100 total cpu time spent up to now is 49.4 secs Computing kpt #: 101 total cpu time spent up to now is 49.9 secs Computing kpt #: 102 total cpu time spent up to now is 50.4 secs Computing kpt #: 103 total cpu time spent up to now is 50.8 secs Computing kpt #: 104 total cpu time spent up to now is 51.5 secs Computing kpt #: 105 total cpu time spent up to now is 52.1 secs Computing kpt #: 106 total cpu time spent up to now is 53.0 secs Computing kpt #: 107 total cpu time spent up to now is 53.9 secs Computing kpt #: 108 total cpu time spent up to now is 54.8 secs Computing kpt #: 109 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 55.7 secs Computing kpt #: 110 total cpu time spent up to now is 56.3 secs Computing kpt #: 111 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 57.1 secs Computing kpt #: 112 total cpu time spent up to now is 57.6 secs Computing kpt #: 113 total cpu time spent up to now is 58.1 secs Computing kpt #: 114 total cpu time spent up to now is 58.5 secs Computing kpt #: 115 total cpu time spent up to now is 58.9 secs Computing kpt #: 116 total cpu time spent up to now is 59.8 secs Computing kpt #: 117 total cpu time spent up to now is 60.5 secs Computing kpt #: 118 total cpu time spent up to now is 61.1 secs Computing kpt #: 119 total cpu time spent up to now is 61.8 secs Computing kpt #: 120 total cpu time spent up to now is 62.3 secs Computing kpt #: 121 total cpu time spent up to now is 62.9 secs Computing kpt #: 122 total cpu time spent up to now is 63.4 secs Computing kpt #: 123 total cpu time spent up to now is 63.9 secs Computing kpt #: 124 total cpu time spent up to now is 64.3 secs Computing kpt #: 125 total cpu time spent up to now is 64.8 secs Computing kpt #: 126 total cpu time spent up to now is 65.3 secs Computing kpt #: 127 total cpu time spent up to now is 65.8 secs Computing kpt #: 128 total cpu time spent up to now is 66.3 secs Computing kpt #: 129 total cpu time spent up to now is 66.8 secs Computing kpt #: 130 total cpu time spent up to now is 67.3 secs Computing kpt #: 131 total cpu time spent up to now is 67.7 secs Computing kpt #: 132 total cpu time spent up to now is 68.2 secs Computing kpt #: 133 total cpu time spent up to now is 68.6 secs Computing kpt #: 134 total cpu time spent up to now is 69.0 secs Computing kpt #: 135 total cpu time spent up to now is 69.4 secs Computing kpt #: 136 total cpu time spent up to now is 69.9 secs Computing kpt #: 137 total cpu time spent up to now is 70.3 secs Computing kpt #: 138 total cpu time spent up to now is 70.7 secs Computing kpt #: 139 total cpu time spent up to now is 71.0 secs Computing kpt #: 140 total cpu time spent up to now is 71.4 secs Computing kpt #: 141 total cpu time spent up to now is 71.7 secs Computing kpt #: 142 total cpu time spent up to now is 72.1 secs Computing kpt #: 143 total cpu time spent up to now is 72.4 secs Computing kpt #: 144 total cpu time spent up to now is 72.8 secs Computing kpt #: 145 total cpu time spent up to now is 73.1 secs Computing kpt #: 146 total cpu time spent up to now is 73.4 secs Computing kpt #: 147 total cpu time spent up to now is 73.7 secs Computing kpt #: 148 total cpu time spent up to now is 74.0 secs Computing kpt #: 149 total cpu time spent up to now is 74.3 secs Computing kpt #: 150 total cpu time spent up to now is 74.6 secs Computing kpt #: 151 total cpu time spent up to now is 74.9 secs Computing kpt #: 152 total cpu time spent up to now is 75.3 secs Computing kpt #: 153 total cpu time spent up to now is 75.6 secs Computing kpt #: 154 total cpu time spent up to now is 76.0 secs Computing kpt #: 155 total cpu time spent up to now is 76.4 secs Computing kpt #: 156 total cpu time spent up to now is 76.9 secs Computing kpt #: 157 total cpu time spent up to now is 77.3 secs Computing kpt #: 158 total cpu time spent up to now is 77.7 secs Computing kpt #: 159 total cpu time spent up to now is 78.2 secs Computing kpt #: 160 total cpu time spent up to now is 78.6 secs Computing kpt #: 161 total cpu time spent up to now is 79.0 secs Computing kpt #: 162 total cpu time spent up to now is 79.5 secs Computing kpt #: 163 total cpu time spent up to now is 79.9 secs Computing kpt #: 164 total cpu time spent up to now is 80.3 secs Computing kpt #: 165 total cpu time spent up to now is 80.8 secs Computing kpt #: 166 total cpu time spent up to now is 81.2 secs Computing kpt #: 167 total cpu time spent up to now is 81.7 secs Computing kpt #: 168 total cpu time spent up to now is 82.2 secs Computing kpt #: 169 total cpu time spent up to now is 82.8 secs Computing kpt #: 170 total cpu time spent up to now is 83.4 secs Computing kpt #: 171 total cpu time spent up to now is 84.1 secs Computing kpt #: 172 total cpu time spent up to now is 84.6 secs Computing kpt #: 173 total cpu time spent up to now is 85.5 secs Computing kpt #: 174 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 86.4 secs Computing kpt #: 175 total cpu time spent up to now is 86.7 secs Computing kpt #: 176 total cpu time spent up to now is 87.0 secs Computing kpt #: 177 total cpu time spent up to now is 87.3 secs Computing kpt #: 178 total cpu time spent up to now is 87.6 secs Computing kpt #: 179 total cpu time spent up to now is 88.0 secs Computing kpt #: 180 total cpu time spent up to now is 88.3 secs Computing kpt #: 181 total cpu time spent up to now is 88.6 secs Computing kpt #: 182 total cpu time spent up to now is 88.9 secs Computing kpt #: 183 total cpu time spent up to now is 89.2 secs Computing kpt #: 184 total cpu time spent up to now is 89.5 secs Computing kpt #: 185 total cpu time spent up to now is 89.8 secs Computing kpt #: 186 total cpu time spent up to now is 90.1 secs Computing kpt #: 187 total cpu time spent up to now is 90.4 secs Computing kpt #: 188 total cpu time spent up to now is 90.7 secs Computing kpt #: 189 total cpu time spent up to now is 91.0 secs Computing kpt #: 190 total cpu time spent up to now is 91.4 secs Computing kpt #: 191 total cpu time spent up to now is 91.7 secs Computing kpt #: 192 total cpu time spent up to now is 92.0 secs Computing kpt #: 193 total cpu time spent up to now is 92.3 secs Computing kpt #: 194 total cpu time spent up to now is 92.6 secs Computing kpt #: 195 total cpu time spent up to now is 92.9 secs Computing kpt #: 196 total cpu time spent up to now is 93.2 secs Computing kpt #: 197 total cpu time spent up to now is 93.5 secs Computing kpt #: 198 total cpu time spent up to now is 93.8 secs Computing kpt #: 199 total cpu time spent up to now is 94.1 secs Computing kpt #: 200 total cpu time spent up to now is 94.4 secs Computing kpt #: 201 total cpu time spent up to now is 94.7 secs Computing kpt #: 202 total cpu time spent up to now is 95.0 secs Computing kpt #: 203 total cpu time spent up to now is 95.4 secs Computing kpt #: 204 total cpu time spent up to now is 95.8 secs Computing kpt #: 205 total cpu time spent up to now is 96.2 secs Computing kpt #: 206 total cpu time spent up to now is 96.7 secs Computing kpt #: 207 total cpu time spent up to now is 97.1 secs Computing kpt #: 208 total cpu time spent up to now is 97.5 secs Computing kpt #: 209 total cpu time spent up to now is 97.9 secs Computing kpt #: 210 total cpu time spent up to now is 98.4 secs Computing kpt #: 211 total cpu time spent up to now is 98.7 secs Computing kpt #: 212 total cpu time spent up to now is 99.2 secs Computing kpt #: 213 total cpu time spent up to now is 99.7 secs Computing kpt #: 214 total cpu time spent up to now is 100.3 secs Computing kpt #: 215 total cpu time spent up to now is 100.8 secs Computing kpt #: 216 total cpu time spent up to now is 101.3 secs Computing kpt #: 217 total cpu time spent up to now is 101.7 secs Computing kpt #: 218 total cpu time spent up to now is 102.1 secs Computing kpt #: 219 total cpu time spent up to now is 102.5 secs Computing kpt #: 220 total cpu time spent up to now is 102.9 secs Computing kpt #: 221 total cpu time spent up to now is 103.3 secs Computing kpt #: 222 total cpu time spent up to now is 103.8 secs Computing kpt #: 223 total cpu time spent up to now is 104.2 secs Computing kpt #: 224 total cpu time spent up to now is 104.7 secs Computing kpt #: 225 total cpu time spent up to now is 105.1 secs Computing kpt #: 226 total cpu time spent up to now is 105.6 secs Computing kpt #: 227 total cpu time spent up to now is 106.2 secs Computing kpt #: 228 total cpu time spent up to now is 106.7 secs Computing kpt #: 229 total cpu time spent up to now is 107.2 secs Computing kpt #: 230 total cpu time spent up to now is 107.7 secs Computing kpt #: 231 total cpu time spent up to now is 108.3 secs Computing kpt #: 232 total cpu time spent up to now is 108.7 secs Computing kpt #: 233 total cpu time spent up to now is 109.2 secs Computing kpt #: 234 total cpu time spent up to now is 109.7 secs Computing kpt #: 235 total cpu time spent up to now is 110.2 secs Computing kpt #: 236 total cpu time spent up to now is 110.7 secs Computing kpt #: 237 total cpu time spent up to now is 111.2 secs Computing kpt #: 238 total cpu time spent up to now is 111.7 secs Computing kpt #: 239 total cpu time spent up to now is 112.3 secs Computing kpt #: 240 total cpu time spent up to now is 112.9 secs Computing kpt #: 241 total cpu time spent up to now is 113.4 secs Computing kpt #: 242 total cpu time spent up to now is 113.8 secs Computing kpt #: 243 total cpu time spent up to now is 114.3 secs Computing kpt #: 244 total cpu time spent up to now is 114.9 secs Computing kpt #: 245 total cpu time spent up to now is 115.3 secs Computing kpt #: 246 total cpu time spent up to now is 115.8 secs Computing kpt #: 247 total cpu time spent up to now is 116.2 secs Computing kpt #: 248 total cpu time spent up to now is 116.7 secs Computing kpt #: 249 total cpu time spent up to now is 117.1 secs Computing kpt #: 250 total cpu time spent up to now is 117.6 secs Computing kpt #: 251 total cpu time spent up to now is 118.0 secs Computing kpt #: 252 total cpu time spent up to now is 118.4 secs Computing kpt #: 253 total cpu time spent up to now is 118.8 secs Computing kpt #: 254 total cpu time spent up to now is 119.2 secs Computing kpt #: 255 total cpu time spent up to now is 119.6 secs Computing kpt #: 256 total cpu time spent up to now is 120.0 secs Computing kpt #: 257 total cpu time spent up to now is 120.4 secs Computing kpt #: 258 total cpu time spent up to now is 120.8 secs Computing kpt #: 259 total cpu time spent up to now is 121.4 secs Computing kpt #: 260 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 122.3 secs Computing kpt #: 261 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 123.1 secs Computing kpt #: 262 total cpu time spent up to now is 123.6 secs Computing kpt #: 263 total cpu time spent up to now is 124.0 secs Computing kpt #: 264 total cpu time spent up to now is 124.4 secs Computing kpt #: 265 total cpu time spent up to now is 124.7 secs Computing kpt #: 266 total cpu time spent up to now is 125.1 secs Computing kpt #: 267 total cpu time spent up to now is 125.4 secs Computing kpt #: 268 total cpu time spent up to now is 125.7 secs Computing kpt #: 269 total cpu time spent up to now is 126.0 secs Computing kpt #: 270 total cpu time spent up to now is 126.3 secs Computing kpt #: 271 total cpu time spent up to now is 126.6 secs Computing kpt #: 272 total cpu time spent up to now is 127.0 secs Computing kpt #: 273 total cpu time spent up to now is 127.2 secs Computing kpt #: 274 total cpu time spent up to now is 127.5 secs Computing kpt #: 275 total cpu time spent up to now is 127.8 secs Computing kpt #: 276 total cpu time spent up to now is 128.1 secs Computing kpt #: 277 total cpu time spent up to now is 128.4 secs Computing kpt #: 278 total cpu time spent up to now is 128.7 secs Computing kpt #: 279 total cpu time spent up to now is 129.0 secs Computing kpt #: 280 total cpu time spent up to now is 129.4 secs Computing kpt #: 281 total cpu time spent up to now is 129.7 secs Computing kpt #: 282 total cpu time spent up to now is 130.0 secs Computing kpt #: 283 total cpu time spent up to now is 130.4 secs Computing kpt #: 284 total cpu time spent up to now is 130.7 secs Computing kpt #: 285 total cpu time spent up to now is 131.1 secs Computing kpt #: 286 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 132.0 secs Computing kpt #: 287 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 132.9 secs Computing kpt #: 288 total cpu time spent up to now is 133.7 secs Computing kpt #: 289 total cpu time spent up to now is 134.0 secs Computing kpt #: 290 total cpu time spent up to now is 134.5 secs Computing kpt #: 291 total cpu time spent up to now is 134.9 secs Computing kpt #: 292 total cpu time spent up to now is 135.3 secs Computing kpt #: 293 total cpu time spent up to now is 135.8 secs Computing kpt #: 294 total cpu time spent up to now is 136.3 secs Computing kpt #: 295 total cpu time spent up to now is 137.0 secs Computing kpt #: 296 total cpu time spent up to now is 137.6 secs Computing kpt #: 297 total cpu time spent up to now is 138.3 secs Computing kpt #: 298 total cpu time spent up to now is 138.8 secs Computing kpt #: 299 total cpu time spent up to now is 139.3 secs Computing kpt #: 300 total cpu time spent up to now is 139.8 secs Computing kpt #: 301 total cpu time spent up to now is 140.3 secs Computing kpt #: 302 total cpu time spent up to now is 140.8 secs Computing kpt #: 303 total cpu time spent up to now is 141.4 secs Computing kpt #: 304 total cpu time spent up to now is 141.9 secs Computing kpt #: 305 total cpu time spent up to now is 142.4 secs Computing kpt #: 306 total cpu time spent up to now is 142.9 secs Computing kpt #: 307 total cpu time spent up to now is 143.3 secs Computing kpt #: 308 total cpu time spent up to now is 143.8 secs Computing kpt #: 309 total cpu time spent up to now is 144.3 secs Computing kpt #: 310 total cpu time spent up to now is 144.7 secs Computing kpt #: 311 total cpu time spent up to now is 145.2 secs Computing kpt #: 312 total cpu time spent up to now is 145.6 secs Computing kpt #: 313 total cpu time spent up to now is 146.1 secs Computing kpt #: 314 total cpu time spent up to now is 146.6 secs Computing kpt #: 315 total cpu time spent up to now is 147.0 secs Computing kpt #: 316 total cpu time spent up to now is 147.4 secs Computing kpt #: 317 total cpu time spent up to now is 147.8 secs ethr = 4.17E-08, avg # of iterations = 42.5 total cpu time spent up to now is 147.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -34.2198 -34.2198 -15.4866 -15.4866 -15.1259 -15.1259 -15.0866 -15.0866 -3.7723 -3.7723 -1.5875 -1.5875 1.7314 1.7314 5.4606 5.4606 5.4832 5.4832 6.7131 6.7131 7.0723 7.0723 7.0992 7.0992 7.9086 7.9086 8.1472 8.1472 8.9328 8.9328 8.9414 8.9414 k = 0.0114 0.0066-0.0000 ( 3839 PWs) bands (ev): -34.2198 -34.2198 -15.4866 -15.4866 -15.1259 -15.1259 -15.0866 -15.0866 -3.7709 -3.7709 -1.5865 -1.5865 1.7328 1.7328 5.4484 5.4484 5.4756 5.4756 6.7203 6.7203 7.0624 7.0624 7.0909 7.0909 7.9150 7.9150 8.1489 8.1489 8.9386 8.9386 8.9472 8.9472 k = 0.0227 0.0131-0.0000 ( 3805 PWs) bands (ev): -34.2198 -34.2198 -15.4866 -15.4866 -15.1258 -15.1258 -15.0867 -15.0867 -3.7669 -3.7669 -1.5834 -1.5834 1.7371 1.7371 5.4017 5.4017 5.4649 5.4649 6.7396 6.7396 7.0263 7.0263 7.0737 7.0737 7.9343 7.9343 8.1538 8.1538 8.9552 8.9552 8.9643 8.9643 k = 0.0341 0.0197-0.0000 ( 3799 PWs) bands (ev): -34.2198 -34.2198 -15.4867 -15.4867 -15.1259 -15.1259 -15.0870 -15.0870 -3.7603 -3.7603 -1.5784 -1.5784 1.7442 1.7442 5.3242 5.3242 5.4527 5.4527 6.7654 6.7654 6.9629 6.9629 7.0522 7.0522 7.9665 7.9665 8.1607 8.1607 8.9811 8.9811 8.9914 8.9914 k = 0.0455 0.0262-0.0000 ( 3799 PWs) bands (ev): -34.2197 -34.2197 -15.4869 -15.4869 -15.1260 -15.1260 -15.0874 -15.0874 -3.7510 -3.7510 -1.5713 -1.5713 1.7541 1.7541 5.2242 5.2242 5.4369 5.4369 6.7900 6.7900 6.8795 6.8795 7.0252 7.0252 8.0106 8.0106 8.1685 8.1685 9.0151 9.0151 9.0257 9.0257 k = 0.0568 0.0328-0.0000 ( 3791 PWs) bands (ev): -34.2197 -34.2197 -15.4871 -15.4871 -15.1261 -15.1261 -15.0879 -15.0879 -3.7390 -3.7390 -1.5623 -1.5623 1.7669 1.7669 5.1079 5.1079 5.4174 5.4174 6.7662 6.7662 6.8233 6.8233 6.9926 6.9926 8.0626 8.0626 8.1784 8.1784 9.0557 9.0557 9.0642 9.0642 k = 0.0682 0.0394-0.0000 ( 3791 PWs) bands (ev): -34.2196 -34.2196 -15.4873 -15.4873 -15.1262 -15.1262 -15.0886 -15.0886 -3.7244 -3.7244 -1.5512 -1.5512 1.7824 1.7824 4.9795 4.9795 5.3943 5.3943 6.6556 6.6556 6.8333 6.8333 6.9551 6.9551 8.1094 8.1094 8.1992 8.1992 9.0994 9.0994 9.1056 9.1056 k = 0.0795 0.0459-0.0000 ( 3791 PWs) bands (ev): -34.2195 -34.2195 -15.4877 -15.4877 -15.1264 -15.1264 -15.0893 -15.0893 -3.7072 -3.7072 -1.5382 -1.5382 1.8008 1.8008 4.8426 4.8426 5.3679 5.3679 6.5311 6.5311 6.8381 6.8381 6.9137 6.9137 8.1279 8.1279 8.2488 8.2488 9.1385 9.1385 9.1528 9.1528 k = 0.0909 0.0525-0.0000 ( 3789 PWs) bands (ev): -34.2194 -34.2194 -15.4880 -15.4880 -15.1266 -15.1266 -15.0901 -15.0901 -3.6874 -3.6874 -1.5233 -1.5233 1.8218 1.8218 4.6994 4.6994 5.3385 5.3385 6.3988 6.3988 6.8331 6.8331 6.8701 6.8701 8.1218 8.1218 8.3178 8.3178 9.1730 9.1730 9.2011 9.2011 k = 0.1023 0.0590-0.0000 ( 3775 PWs) bands (ev): -34.2193 -34.2193 -15.4884 -15.4884 -15.1268 -15.1268 -15.0910 -15.0910 -3.6649 -3.6649 -1.5065 -1.5065 1.8456 1.8456 4.5518 4.5518 5.3064 5.3064 6.2610 6.2610 6.8101 6.8101 6.8334 6.8334 8.1015 8.1015 8.3904 8.3904 9.2064 9.2064 9.2459 9.2459 k = 0.1136 0.0656-0.0000 ( 3775 PWs) bands (ev): -34.2192 -34.2192 -15.4889 -15.4889 -15.1270 -15.1270 -15.0920 -15.0920 -3.6399 -3.6399 -1.4878 -1.4878 1.8721 1.8721 4.4011 4.4011 5.2720 5.2720 6.1190 6.1190 6.7646 6.7646 6.8096 6.8096 8.0700 8.0700 8.4603 8.4603 9.2432 9.2432 9.2850 9.2851 k = 0.1250 0.0722-0.0000 ( 3773 PWs) bands (ev): -34.2191 -34.2191 -15.4894 -15.4894 -15.1273 -15.1273 -15.0931 -15.0931 -3.6123 -3.6123 -1.4672 -1.4672 1.9012 1.9012 4.2483 4.2483 5.2357 5.2357 5.9743 5.9743 6.7136 6.7136 6.7831 6.7831 8.0287 8.0287 8.5250 8.5250 9.2841 9.2841 9.3186 9.3219 k = 0.1364 0.0787-0.0000 ( 3769 PWs) bands (ev): -34.2190 -34.2190 -15.4899 -15.4899 -15.1276 -15.1276 -15.0942 -15.0942 -3.5821 -3.5821 -1.4449 -1.4449 1.9329 1.9329 4.0942 4.0942 5.1977 5.1977 5.8277 5.8277 6.6610 6.6610 6.7513 6.7513 7.9789 7.9789 8.5845 8.5845 9.3206 9.3206 9.3417 9.3418 k = 0.1477 0.0853-0.0000 ( 3767 PWs) bands (ev): -34.2188 -34.2188 -15.4905 -15.4905 -15.1280 -15.1280 -15.0954 -15.0954 -3.5494 -3.5494 -1.4209 -1.4209 1.9672 1.9672 3.9395 3.9395 5.1586 5.1586 5.6800 5.6800 6.6075 6.6075 6.7145 6.7145 7.9223 7.9223 8.6402 8.6402 9.3242 9.3242 9.3757 9.3762 k = 0.1591 0.0919-0.0000 ( 3767 PWs) bands (ev): -34.2187 -34.2187 -15.4911 -15.4911 -15.1284 -15.1284 -15.0966 -15.0966 -3.5142 -3.5142 -1.3952 -1.3952 2.0039 2.0039 3.7847 3.7847 5.1184 5.1184 5.5318 5.5318 6.5537 6.5537 6.6732 6.6732 7.8606 7.8606 8.6936 8.6936 9.3099 9.3099 9.4072 9.4104 k = 0.1705 0.0984-0.0000 ( 3763 PWs) bands (ev): -34.2185 -34.2185 -15.4918 -15.4918 -15.1288 -15.1288 -15.0978 -15.0978 -3.4765 -3.4765 -1.3679 -1.3679 2.0430 2.0430 3.6303 3.6303 5.0777 5.0777 5.3837 5.3837 6.5000 6.5000 6.6277 6.6277 7.7953 7.7953 8.7460 8.7460 9.2885 9.2885 9.4364 9.4365 k = 0.1818 0.1050-0.0000 ( 3755 PWs) bands (ev): -34.2184 -34.2184 -15.4925 -15.4925 -15.1293 -15.1293 -15.0991 -15.0991 -3.4363 -3.4363 -1.3391 -1.3391 2.0845 2.0845 3.4766 3.4766 5.0365 5.0365 5.2360 5.2360 6.4467 6.4467 6.5784 6.5784 7.7277 7.7277 8.7984 8.7984 9.2633 9.2633 9.4666 9.4666 k = 0.1932 0.1115-0.0000 ( 3759 PWs) bands (ev): -34.2182 -34.2182 -15.4932 -15.4932 -15.1298 -15.1298 -15.1003 -15.1003 -3.3938 -3.3938 -1.3089 -1.3089 2.1281 2.1281 3.3242 3.3242 4.9952 4.9952 5.0892 5.0892 6.3940 6.3940 6.5255 6.5255 7.6590 7.6590 8.8511 8.8511 9.2365 9.2365 9.4982 9.4982 k = 0.2045 0.1181-0.0000 ( 3763 PWs) bands (ev): -34.2180 -34.2180 -15.4940 -15.4940 -15.1304 -15.1304 -15.1016 -15.1016 -3.3488 -3.3488 -1.2774 -1.2774 2.1737 2.1737 3.1733 3.1733 4.9428 4.9428 4.9549 4.9549 6.3421 6.3421 6.4694 6.4694 7.5899 7.5899 8.9042 8.9042 9.2097 9.2097 9.5313 9.5313 k = 0.2159 0.1247-0.0000 ( 3761 PWs) bands (ev): -34.2179 -34.2179 -15.4948 -15.4948 -15.1311 -15.1311 -15.1028 -15.1028 -3.3015 -3.3015 -1.2448 -1.2448 2.2212 2.2212 3.0243 3.0243 4.7994 4.7994 4.9133 4.9133 6.2913 6.2913 6.4103 6.4103 7.5213 7.5213 8.9568 8.9568 9.1847 9.1847 9.5658 9.5682 k = 0.2273 0.1312-0.0000 ( 3759 PWs) bands (ev): -34.2177 -34.2177 -15.4956 -15.4956 -15.1317 -15.1317 -15.1040 -15.1040 -3.2520 -3.2520 -1.2112 -1.2112 2.2701 2.2701 2.8779 2.8779 4.6573 4.6573 4.8729 4.8729 6.2416 6.2416 6.3483 6.3483 7.4537 7.4537 9.0060 9.0060 9.1651 9.1651 9.5931 9.5931 k = 0.2386 0.1378-0.0000 ( 3751 PWs) bands (ev): -34.2175 -34.2175 -15.4964 -15.4964 -15.1325 -15.1325 -15.1051 -15.1051 -3.2002 -3.2002 -1.1768 -1.1768 2.3197 2.3197 2.7348 2.7348 4.5174 4.5174 4.8332 4.8332 6.1932 6.1932 6.2837 6.2837 7.3876 7.3876 9.0423 9.0423 9.1606 9.1606 9.6119 9.6119 k = 0.2500 0.1443-0.0000 ( 3747 PWs) bands (ev): -34.2174 -34.2174 -15.4972 -15.4972 -15.1333 -15.1333 -15.1062 -15.1062 -3.1462 -3.1462 -1.1418 -1.1418 2.3672 2.3672 2.5979 2.5979 4.3801 4.3801 4.7944 4.7944 6.1461 6.1461 6.2168 6.2168 7.3233 7.3233 9.0511 9.0511 9.1857 9.1857 9.6269 9.6269 k = 0.2614 0.1509-0.0000 ( 3751 PWs) bands (ev): -34.2172 -34.2172 -15.4980 -15.4980 -15.1341 -15.1341 -15.1072 -15.1072 -3.0901 -3.0901 -1.1065 -1.1065 2.3886 2.3886 2.4913 2.4913 4.2459 4.2459 4.7565 4.7565 6.1003 6.1003 6.1478 6.1478 7.2610 7.2610 9.0396 9.0396 9.2329 9.2329 9.6387 9.6387 k = 0.2727 0.1575-0.0000 ( 3747 PWs) bands (ev): -34.2170 -34.2170 -15.4989 -15.4989 -15.1350 -15.1350 -15.1082 -15.1082 -3.0319 -3.0319 -1.0711 -1.0711 2.2972 2.2972 2.5017 2.5017 4.1153 4.1153 4.7198 4.7198 6.0545 6.0545 6.0783 6.0783 7.2010 7.2010 9.0217 9.0217 9.2874 9.2874 9.6480 9.6480 k = 0.2841 0.1640-0.0000 ( 3757 PWs) bands (ev): -34.2169 -34.2169 -15.4997 -15.4997 -15.1360 -15.1360 -15.1091 -15.1091 -2.9719 -2.9719 -1.0360 -1.0360 2.1717 2.1717 2.5500 2.5500 3.9890 3.9890 4.6843 4.6843 5.9967 5.9967 6.0206 6.0206 7.1433 7.1433 9.0025 9.0025 9.3422 9.3422 9.6565 9.6565 k = 0.2955 0.1706-0.0000 ( 3755 PWs) bands (ev): -34.2167 -34.2167 -15.5006 -15.5006 -15.1369 -15.1369 -15.1099 -15.1099 -2.9100 -2.9100 -1.0017 -1.0017 2.0462 2.0462 2.6018 2.6018 3.8680 3.8680 4.6501 4.6501 5.9237 5.9237 5.9781 5.9781 7.0883 7.0883 8.9838 8.9838 9.3925 9.3925 9.6675 9.6675 k = 0.3068 0.1771-0.0000 ( 3744 PWs) bands (ev): -34.2165 -34.2165 -15.5014 -15.5014 -15.1379 -15.1379 -15.1106 -15.1106 -2.8463 -2.8463 -0.9684 -0.9684 1.9244 1.9244 2.6525 2.6525 3.7538 3.7538 4.6173 4.6173 5.8472 5.8472 5.9393 5.9393 7.0359 7.0359 8.9663 8.9663 9.4324 9.4324 9.6862 9.6862 k = 0.3182 0.1837-0.0000 ( 3744 PWs) bands (ev): -34.2164 -34.2164 -15.5022 -15.5022 -15.1389 -15.1389 -15.1113 -15.1113 -2.7811 -2.7811 -0.9369 -0.9369 1.8075 1.8075 2.6994 2.6994 3.6486 3.6486 4.5860 4.5860 5.7690 5.7690 5.9028 5.9028 6.9862 6.9862 8.9501 8.9501 9.4563 9.4563 9.7179 9.7179 k = 0.3295 0.1903-0.0000 ( 3752 PWs) bands (ev): -34.2162 -34.2162 -15.5030 -15.5030 -15.1399 -15.1399 -15.1119 -15.1119 -2.7145 -2.7145 -0.9076 -0.9076 1.6964 1.6964 2.7389 2.7389 3.5558 3.5558 4.5563 4.5563 5.6895 5.6895 5.8685 5.8685 6.9392 6.9392 8.9355 8.9355 9.4632 9.4632 9.7639 9.7640 k = 0.3409 0.1968-0.0000 ( 3748 PWs) bands (ev): -34.2161 -34.2161 -15.5038 -15.5038 -15.1409 -15.1409 -15.1125 -15.1125 -2.6467 -2.6467 -0.8812 -0.8812 1.5918 1.5918 2.7660 2.7660 3.4805 3.4805 4.5283 4.5283 5.6089 5.6089 5.8362 5.8362 6.8951 6.8951 8.9224 8.9224 9.4568 9.4568 9.8206 9.8206 k = 0.3523 0.2034-0.0000 ( 3738 PWs) bands (ev): -34.2159 -34.2159 -15.5045 -15.5045 -15.1418 -15.1418 -15.1130 -15.1130 -2.5778 -2.5778 -0.8585 -0.8585 1.4946 1.4946 2.7745 2.7745 3.4289 3.4289 4.5020 4.5020 5.5275 5.5275 5.8060 5.8060 6.8538 6.8538 8.9110 8.9110 9.4416 9.4416 9.8835 9.8835 k = 0.3636 0.2099-0.0000 ( 3738 PWs) bands (ev): -34.2158 -34.2158 -15.5052 -15.5052 -15.1428 -15.1428 -15.1134 -15.1134 -2.5083 -2.5083 -0.8401 -0.8401 1.4054 1.4054 2.7597 2.7597 3.4059 3.4059 4.4774 4.4774 5.4457 5.4457 5.7780 5.7780 6.8154 6.8154 8.9011 8.9011 9.4211 9.4211 9.9491 9.9492 k = 0.3750 0.2165-0.0000 ( 3740 PWs) bands (ev): -34.2156 -34.2156 -15.5059 -15.5059 -15.1437 -15.1437 -15.1138 -15.1138 -2.4383 -2.4383 -0.8268 -0.8268 1.3251 1.3251 2.7222 2.7222 3.4110 3.4110 4.4546 4.4546 5.3636 5.3636 5.7521 5.7521 6.7799 6.7799 8.8926 8.8926 9.3976 9.3976 10.0151 10.0151 k = 0.3864 0.2231-0.0000 ( 3744 PWs) bands (ev): -34.2155 -34.2155 -15.5066 -15.5066 -15.1446 -15.1446 -15.1141 -15.1141 -2.3684 -2.3684 -0.8192 -0.8192 1.2542 1.2542 2.6677 2.6677 3.4385 3.4385 4.4337 4.4337 5.2816 5.2816 5.7284 5.7284 6.7474 6.7474 8.8856 8.8856 9.3725 9.3725 10.0794 10.0794 k = 0.3977 0.2296-0.0000 ( 3744 PWs) bands (ev): -34.2154 -34.2154 -15.5071 -15.5071 -15.1454 -15.1454 -15.1144 -15.1144 -2.2991 -2.2991 -0.8177 -0.8177 1.1932 1.1932 2.6035 2.6035 3.4814 3.4814 4.4147 4.4147 5.2003 5.2003 5.7068 5.7068 6.7179 6.7179 8.8800 8.8800 9.3471 9.3471 10.1402 10.1402 k = 0.4091 0.2362-0.0000 ( 3738 PWs) bands (ev): -34.2153 -34.2153 -15.5077 -15.5077 -15.1461 -15.1461 -15.1146 -15.1146 -2.2310 -2.2310 -0.8223 -0.8223 1.1422 1.1422 2.5357 2.5357 3.5338 3.5338 4.3976 4.3976 5.1200 5.1200 5.6875 5.6875 6.6914 6.6914 8.8755 8.8755 9.3222 9.3222 10.1960 10.1960 k = 0.4205 0.2427-0.0000 ( 3738 PWs) bands (ev): -34.2152 -34.2152 -15.5081 -15.5081 -15.1468 -15.1468 -15.1149 -15.1149 -2.1650 -2.1650 -0.8329 -0.8329 1.1012 1.1012 2.4683 2.4683 3.5915 3.5915 4.3824 4.3824 5.0415 5.0415 5.6705 5.6705 6.6680 6.6680 8.8721 8.8721 9.2986 9.2986 10.2452 10.2452 k = 0.4318 0.2493-0.0000 ( 3744 PWs) bands (ev): -34.2152 -34.2152 -15.5086 -15.5086 -15.1474 -15.1474 -15.1151 -15.1151 -2.1021 -2.1021 -0.8484 -0.8484 1.0694 1.0694 2.4045 2.4045 3.6516 3.6516 4.3692 4.3692 4.9658 4.9658 5.6556 5.6556 6.6476 6.6476 8.8696 8.8696 9.2770 9.2770 10.2868 10.2868 k = 0.4432 0.2559-0.0000 ( 3738 PWs) bands (ev): -34.2151 -34.2151 -15.5089 -15.5089 -15.1479 -15.1479 -15.1152 -15.1152 -2.0437 -2.0437 -0.8677 -0.8677 1.0460 1.0460 2.3464 2.3464 3.7113 3.7113 4.3581 4.3581 4.8942 4.8942 5.6431 5.6431 6.6303 6.6303 8.8679 8.8679 9.2577 9.2577 10.3205 10.3205 k = 0.4545 0.2624-0.0000 ( 3750 PWs) bands (ev): -34.2150 -34.2150 -15.5093 -15.5093 -15.1484 -15.1484 -15.1153 -15.1153 -1.9913 -1.9913 -0.8887 -0.8887 1.0298 1.0298 2.2961 2.2961 3.7681 3.7681 4.3489 4.3489 4.8284 4.8284 5.6328 5.6328 6.6161 6.6161 8.8668 8.8668 9.2414 9.2414 10.3463 10.3463 k = 0.4659 0.2690-0.0000 ( 3750 PWs) bands (ev): -34.2150 -34.2150 -15.5095 -15.5095 -15.1487 -15.1487 -15.1154 -15.1154 -1.9471 -1.9471 -0.9092 -0.9092 1.0192 1.0192 2.2550 2.2550 3.8188 3.8188 4.3417 4.3417 4.7711 4.7711 5.6247 5.6247 6.6051 6.6051 8.8662 8.8662 9.2282 9.2282 10.3651 10.3651 k = 0.4773 0.2756-0.0000 ( 3750 PWs) bands (ev): -34.2150 -34.2150 -15.5097 -15.5097 -15.1489 -15.1489 -15.1155 -15.1155 -1.9132 -1.9132 -0.9265 -0.9265 1.0130 1.0130 2.2245 2.2245 3.8597 3.8597 4.3366 4.3366 4.7256 4.7256 5.6190 5.6190 6.5972 6.5972 8.8659 8.8659 9.2186 9.2186 10.3777 10.3777 k = 0.4886 0.2821-0.0000 ( 3754 PWs) bands (ev): -34.2150 -34.2150 -15.5098 -15.5098 -15.1491 -15.1491 -15.1156 -15.1156 -1.8918 -1.8918 -0.9382 -0.9382 1.0098 1.0098 2.2058 2.2058 3.8867 3.8867 4.3335 4.3335 4.6960 4.6960 5.6156 5.6156 6.5924 6.5924 8.8658 8.8658 9.2127 9.2127 10.3849 10.3849 k = 0.5000 0.2887-0.0000 ( 3754 PWs) bands (ev): -34.2150 -34.2150 -15.5098 -15.5098 -15.1492 -15.1492 -15.1156 -15.1156 -1.8845 -1.8845 -0.9423 -0.9423 1.0088 1.0088 2.1994 2.1994 3.8962 3.8962 4.3325 4.3325 4.6856 4.6856 5.6144 5.6144 6.5909 6.5909 8.8658 8.8658 9.2107 9.2107 10.3872 10.3872 k = 0.5000 0.2887-0.0000 ( 3754 PWs) bands (ev): -34.2150 -34.2150 -15.5098 -15.5098 -15.1492 -15.1492 -15.1156 -15.1156 -1.8845 -1.8845 -0.9423 -0.9423 1.0088 1.0088 2.1994 2.1994 3.8962 3.8962 4.3325 4.3325 4.6856 4.6856 5.6144 5.6144 6.5909 6.5909 8.8658 8.8658 9.2107 9.2107 10.3872 10.3872 k = 0.4936 0.2998-0.0000 ( 3754 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1156 -15.1156 -1.8833 -1.8833 -0.9420 -0.9420 1.0100 1.0100 2.1992 2.1992 3.8971 3.8971 4.3182 4.3182 4.6874 4.6874 5.6081 5.6081 6.6064 6.6064 8.8659 8.8659 9.2195 9.2195 10.3765 10.3765 k = 0.4872 0.3109-0.0000 ( 3742 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1490 -15.1490 -15.1157 -15.1157 -1.8799 -1.8799 -0.9412 -0.9412 1.0135 1.0135 2.1984 2.1984 3.8999 3.8999 4.2772 4.2772 4.6922 4.6922 5.5893 5.5893 6.6521 6.6521 8.8664 8.8664 9.2456 9.2456 10.3455 10.3455 k = 0.4808 0.3220-0.0000 ( 3742 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1489 -15.1489 -15.1160 -15.1160 -1.8741 -1.8741 -0.9399 -0.9399 1.0195 1.0195 2.1971 2.1971 3.9045 3.9045 4.2135 4.2135 4.6986 4.6986 5.5587 5.5587 6.7250 6.7250 8.8670 8.8670 9.2880 9.2880 10.2966 10.2966 k = 0.4744 0.3331-0.0000 ( 3742 PWs) bands (ev): -34.2149 -34.2149 -15.5099 -15.5099 -15.1488 -15.1488 -15.1163 -15.1163 -1.8661 -1.8661 -0.9381 -0.9381 1.0278 1.0278 2.1951 2.1951 3.9108 3.9108 4.1322 4.1322 4.7055 4.7055 5.5175 5.5175 6.8213 6.8213 8.8676 8.8676 9.3454 9.3454 10.2334 10.2334 k = 0.4679 0.3442-0.0000 ( 3734 PWs) bands (ev): -34.2149 -34.2149 -15.5099 -15.5099 -15.1486 -15.1486 -15.1167 -15.1167 -1.8558 -1.8558 -0.9359 -0.9359 1.0385 1.0385 2.1925 2.1925 3.9190 3.9190 4.0375 4.0375 4.7123 4.7123 5.4670 5.4670 6.9369 6.9369 8.8679 8.8679 9.4158 9.4158 10.1598 10.1598 k = 0.4615 0.3553-0.0000 ( 3734 PWs) bands (ev): -34.2149 -34.2149 -15.5099 -15.5099 -15.1483 -15.1483 -15.1172 -15.1172 -1.8432 -1.8432 -0.9334 -0.9334 1.0515 1.0515 2.1890 2.1890 3.9284 3.9284 3.9341 3.9341 4.7190 4.7190 5.4087 5.4087 7.0680 7.0680 8.8674 8.8674 9.4967 9.4967 10.0794 10.0794 k = 0.4551 0.3664-0.0000 ( 3736 PWs) bands (ev): -34.2148 -34.2148 -15.5100 -15.5100 -15.1481 -15.1481 -15.1178 -15.1178 -1.8284 -1.8284 -0.9308 -0.9308 1.0669 1.0669 2.1846 2.1846 3.8228 3.8228 3.9410 3.9410 4.7255 4.7255 5.3440 5.3440 7.2115 7.2115 8.8656 8.8656 9.5853 9.5853 9.9957 9.9957 k = 0.4487 0.3775-0.0000 ( 3732 PWs) bands (ev): -34.2148 -34.2148 -15.5101 -15.5101 -15.1478 -15.1478 -15.1185 -15.1185 -1.8114 -1.8114 -0.9282 -0.9282 1.0845 1.0845 2.1792 2.1792 3.7084 3.7084 3.9547 3.9547 4.7316 4.7316 5.2747 5.2747 7.3647 7.3647 8.8618 8.8618 9.6776 9.6776 9.9117 9.9117 k = 0.4423 0.3886-0.0000 ( 3736 PWs) bands (ev): -34.2148 -34.2148 -15.5101 -15.5101 -15.1474 -15.1474 -15.1192 -15.1192 -1.7921 -1.7921 -0.9257 -0.9257 1.1044 1.1044 2.1725 2.1725 3.5919 3.5919 3.9701 3.9701 4.7374 4.7374 5.2020 5.2020 7.5254 7.5254 8.8549 8.8549 9.7686 9.7686 9.8304 9.8304 k = 0.4359 0.3997-0.0000 ( 3744 PWs) bands (ev): -34.2148 -34.2148 -15.5102 -15.5102 -15.1470 -15.1470 -15.1200 -15.1200 -1.7707 -1.7707 -0.9235 -0.9235 1.1266 1.1266 2.1643 2.1643 3.4752 3.4752 3.9874 3.9874 4.7426 4.7426 5.1275 5.1275 7.6918 7.6918 8.8441 8.8441 9.7542 9.7542 9.8522 9.8522 k = 0.4295 0.4108-0.0000 ( 3744 PWs) bands (ev): -34.2147 -34.2147 -15.5103 -15.5103 -15.1466 -15.1466 -15.1209 -15.1209 -1.7472 -1.7472 -0.9220 -0.9220 1.1510 1.1510 2.1546 2.1546 3.3595 3.3595 4.0065 4.0065 4.7471 4.7471 5.0523 5.0523 7.8624 7.8624 8.8281 8.8281 9.6860 9.6860 9.9210 9.9210 k = 0.4231 0.4219-0.0000 ( 3748 PWs) bands (ev): -34.2147 -34.2147 -15.5104 -15.5104 -15.1462 -15.1462 -15.1218 -15.1218 -1.7215 -1.7215 -0.9213 -0.9213 1.1775 1.1775 2.1429 2.1429 3.2460 3.2460 4.0274 4.0274 4.7506 4.7506 4.9776 4.9776 8.0356 8.0356 8.8060 8.8060 9.6278 9.6278 9.9690 9.9690 k = 0.4167 0.4330-0.0000 ( 3744 PWs) bands (ev): -34.2147 -34.2147 -15.5105 -15.5105 -15.1457 -15.1457 -15.1228 -15.1228 -1.6938 -1.6938 -0.9218 -0.9218 1.2061 1.2061 2.1293 2.1293 3.1356 3.1356 4.0500 4.0500 4.7528 4.7528 4.9044 4.9044 8.2101 8.2101 8.7775 8.7775 9.5811 9.5811 9.9944 9.9944 k = 0.4103 0.4441-0.0000 ( 3754 PWs) bands (ev): -34.2146 -34.2146 -15.5106 -15.5106 -15.1452 -15.1452 -15.1238 -15.1238 -1.6640 -1.6640 -0.9237 -0.9237 1.2367 1.2367 2.1133 2.1133 3.0293 3.0293 4.0745 4.0745 4.7533 4.7533 4.8338 4.8338 8.3836 8.3836 8.7438 8.7438 9.5467 9.5467 9.9999 9.9999 k = 0.4038 0.4552-0.0000 ( 3754 PWs) bands (ev): -34.2146 -34.2146 -15.5107 -15.5107 -15.1446 -15.1446 -15.1248 -15.1248 -1.6323 -1.6323 -0.9273 -0.9273 1.2693 1.2693 2.0948 2.0948 2.9279 2.9279 4.1006 4.1006 4.7510 4.7510 4.7674 4.7674 8.5488 8.5488 8.7120 8.7120 9.5246 9.5246 9.9906 9.9906 k = 0.3974 0.4663-0.0000 ( 3754 PWs) bands (ev): -34.2146 -34.2146 -15.5108 -15.5108 -15.1441 -15.1441 -15.1258 -15.1258 -1.5987 -1.5987 -0.9331 -0.9331 1.3038 1.3038 2.0737 2.0737 2.8321 2.8321 4.1285 4.1285 4.7022 4.7022 4.7493 4.7493 8.6259 8.6259 8.7624 8.7624 9.5139 9.5139 9.9714 9.9714 k = 0.3910 0.4774-0.0000 ( 3756 PWs) bands (ev): -34.2145 -34.2145 -15.5109 -15.5109 -15.1435 -15.1435 -15.1269 -15.1269 -1.5633 -1.5633 -0.9415 -0.9415 1.3400 1.3400 2.0497 2.0497 2.7428 2.7428 4.1581 4.1581 4.6438 4.6438 4.7429 4.7429 8.5921 8.5921 8.9181 8.9181 9.5139 9.5139 9.9458 9.9458 k = 0.3846 0.4885-0.0000 ( 3758 PWs) bands (ev): -34.2145 -34.2145 -15.5111 -15.5111 -15.1429 -15.1429 -15.1279 -15.1279 -1.5261 -1.5261 -0.9526 -0.9526 1.3779 1.3779 2.0229 2.0229 2.6606 2.6606 4.1892 4.1892 4.5905 4.5905 4.7337 4.7337 8.5472 8.5472 9.0790 9.0790 9.5243 9.5243 9.9164 9.9164 k = 0.3782 0.4996-0.0000 ( 3766 PWs) bands (ev): -34.2145 -34.2145 -15.5112 -15.5112 -15.1423 -15.1423 -15.1289 -15.1289 -1.4873 -1.4873 -0.9671 -0.9671 1.4172 1.4172 1.9931 1.9931 2.5861 2.5861 4.2219 4.2219 4.5431 4.5431 4.7212 4.7212 8.5023 8.5023 9.2317 9.2317 9.5471 9.5471 9.8846 9.8846 k = 0.3718 0.5107-0.0000 ( 3764 PWs) bands (ev): -34.2144 -34.2144 -15.5113 -15.5113 -15.1417 -15.1417 -15.1299 -15.1299 -1.4470 -1.4470 -0.9851 -0.9851 1.4579 1.4579 1.9605 1.9605 2.5201 2.5201 4.2558 4.2558 4.5020 4.5020 4.7051 4.7051 8.4603 8.4603 9.3646 9.3646 9.5903 9.5903 9.8518 9.8518 k = 0.3654 0.5218-0.0000 ( 3760 PWs) bands (ev): -34.2144 -34.2144 -15.5113 -15.5113 -15.1411 -15.1411 -15.1308 -15.1308 -1.4053 -1.4053 -1.0070 -1.0070 1.4996 1.4996 1.9251 1.9251 2.4631 2.4631 4.2903 4.2903 4.4682 4.4682 4.6850 4.6850 8.4228 8.4228 9.4594 9.4594 9.6701 9.6701 9.8184 9.8185 k = 0.3590 0.5329-0.0000 ( 3764 PWs) bands (ev): -34.2144 -34.2144 -15.5114 -15.5114 -15.1405 -15.1405 -15.1317 -15.1317 -1.3623 -1.3623 -1.0331 -1.0331 1.5423 1.5423 1.8872 1.8872 2.4158 2.4158 4.3238 4.3238 4.4433 4.4433 4.6608 4.6608 8.3908 8.3908 9.5163 9.5163 9.7795 9.7795 9.7902 9.7902 k = 0.3526 0.5440-0.0000 ( 3764 PWs) bands (ev): -34.2144 -34.2144 -15.5115 -15.5115 -15.1400 -15.1400 -15.1324 -15.1324 -1.3182 -1.3182 -1.0635 -1.0635 1.5856 1.5856 1.8471 1.8471 2.3785 2.3785 4.3511 4.3511 4.4326 4.4326 4.6323 4.6323 8.3652 8.3652 9.5562 9.5562 9.7514 9.7514 9.9121 9.9121 k = 0.3462 0.5551-0.0000 ( 3756 PWs) bands (ev): -34.2144 -34.2144 -15.5115 -15.5115 -15.1395 -15.1395 -15.1330 -15.1330 -1.2733 -1.2733 -1.0984 -1.0984 1.6294 1.6294 1.8051 1.8051 2.3517 2.3517 4.3620 4.3620 4.4462 4.4462 4.5995 4.5995 8.3466 8.3466 9.5905 9.5905 9.7188 9.7188 10.0381 10.0381 k = 0.3397 0.5662-0.0000 ( 3744 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1392 -15.1392 -15.1334 -15.1334 -1.2277 -1.2277 -1.1378 -1.1378 1.6734 1.6734 1.7619 1.7619 2.3356 2.3356 4.3612 4.3612 4.4793 4.4793 4.5623 4.5623 8.3353 8.3353 9.6230 9.6230 9.6866 9.6866 10.1548 10.1548 k = 0.3333 0.5774-0.0000 ( 3732 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1390 -15.1390 -15.1335 -15.1335 -1.1822 -1.1822 -1.1812 -1.1812 1.7148 1.7148 1.7206 1.7206 2.3303 2.3303 4.3598 4.3598 4.5174 4.5174 4.5240 4.5240 8.3315 8.3315 9.6531 9.6531 9.6566 9.6566 10.2295 10.2296 k = 0.3333 0.5774-0.0000 ( 3732 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1390 -15.1390 -15.1335 -15.1335 -1.1822 -1.1822 -1.1812 -1.1812 1.7148 1.7148 1.7206 1.7206 2.3303 2.3303 4.3598 4.3598 4.5174 4.5174 4.5240 4.5240 8.3315 8.3315 9.6531 9.6531 9.6566 9.6566 10.2295 10.2295 k = 0.3268 0.5660-0.0000 ( 3740 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1392 -15.1392 -15.1334 -15.1334 -1.2309 -1.2309 -1.1347 -1.1347 1.6724 1.6724 1.7631 1.7631 2.3357 2.3357 4.3619 4.3619 4.4741 4.4741 4.5669 4.5669 8.3354 8.3354 9.6230 9.6230 9.6866 9.6866 10.1990 10.1990 k = 0.3203 0.5547-0.0000 ( 3756 PWs) bands (ev): -34.2144 -34.2144 -15.5115 -15.5115 -15.1395 -15.1395 -15.1330 -15.1330 -1.2844 -1.2844 -1.0880 -1.0880 1.6278 1.6278 1.8087 1.8087 2.3517 2.3517 4.3686 4.3686 4.4236 4.4236 4.6156 4.6156 8.3471 8.3471 9.5916 9.5916 9.7173 9.7173 10.1365 10.1365 k = 0.3137 0.5434-0.0000 ( 3760 PWs) bands (ev): -34.2144 -34.2144 -15.5114 -15.5114 -15.1398 -15.1398 -15.1325 -15.1325 -1.3420 -1.3420 -1.0419 -1.0419 1.5845 1.5845 1.8552 1.8552 2.3775 2.3775 4.3693 4.3693 4.3803 4.3803 4.6665 4.6665 8.3664 8.3664 9.5605 9.5605 9.7457 9.7457 10.0571 10.0571 k = 0.3072 0.5321-0.0000 ( 3762 PWs) bands (ev): -34.2144 -34.2144 -15.5113 -15.5113 -15.1402 -15.1402 -15.1318 -15.1318 -1.4032 -1.4032 -0.9970 -0.9970 1.5433 1.5433 1.9030 1.9030 2.4121 2.4121 4.3122 4.3122 4.3964 4.3964 4.7193 4.7193 8.3930 8.3930 9.5297 9.5297 9.7690 9.7690 9.9796 9.9796 k = 0.3007 0.5207-0.0000 ( 3760 PWs) bands (ev): -34.2144 -34.2144 -15.5112 -15.5112 -15.1406 -15.1406 -15.1311 -15.1311 -1.4677 -1.4677 -0.9538 -0.9538 1.5050 1.5050 1.9526 1.9526 2.4546 2.4546 4.2521 4.2521 4.4172 4.4172 4.7740 4.7740 8.4266 8.4266 9.4989 9.4989 9.7764 9.7764 9.9164 9.9164 k = 0.2941 0.5094-0.0000 ( 3750 PWs) bands (ev): -34.2145 -34.2145 -15.5110 -15.5110 -15.1409 -15.1409 -15.1303 -15.1303 -1.5350 -1.5350 -0.9128 -0.9128 1.4707 1.4707 2.0046 2.0046 2.5036 2.5036 4.1899 4.1899 4.4423 4.4423 4.8304 4.8304 8.4666 8.4666 9.4680 9.4680 9.7432 9.7432 9.8924 9.8924 k = 0.2876 0.4981-0.0000 ( 3746 PWs) bands (ev): -34.2145 -34.2145 -15.5108 -15.5108 -15.1411 -15.1411 -15.1295 -15.1295 -1.6049 -1.6049 -0.8747 -0.8747 1.4411 1.4411 2.0594 2.0594 2.5582 2.5582 4.1260 4.1260 4.4713 4.4713 4.8884 4.8884 8.5128 8.5128 9.4368 9.4368 9.6756 9.6756 9.9016 9.9016 k = 0.2810 0.4868-0.0000 ( 3754 PWs) bands (ev): -34.2146 -34.2146 -15.5106 -15.5106 -15.1413 -15.1413 -15.1287 -15.1287 -1.6768 -1.6768 -0.8401 -0.8401 1.4173 1.4173 2.1174 2.1174 2.6173 2.6173 4.0612 4.0612 4.5042 4.5042 4.9480 4.9480 8.5645 8.5645 9.4051 9.4051 9.5973 9.5973 9.9201 9.9201 k = 0.2745 0.4755-0.0000 ( 3754 PWs) bands (ev): -34.2146 -34.2146 -15.5103 -15.5103 -15.1415 -15.1415 -15.1279 -15.1279 -1.7503 -1.7503 -0.8097 -0.8097 1.4001 1.4001 2.1788 2.1788 2.6799 2.6799 3.9963 3.9963 4.5407 4.5407 5.0092 5.0092 8.6212 8.6212 9.3728 9.3728 9.5166 9.5166 9.9397 9.9397 k = 0.2680 0.4641-0.0000 ( 3754 PWs) bands (ev): -34.2147 -34.2147 -15.5100 -15.5100 -15.1415 -15.1415 -15.1270 -15.1270 -1.8252 -1.8252 -0.7840 -0.7840 1.3904 1.3904 2.2434 2.2434 2.7448 2.7448 3.9322 3.9322 4.5804 4.5804 5.0718 5.0718 8.6824 8.6824 9.3399 9.3399 9.4356 9.4356 9.9556 9.9561 k = 0.2614 0.4528-0.0000 ( 3764 PWs) bands (ev): -34.2148 -34.2148 -15.5096 -15.5096 -15.1416 -15.1416 -15.1261 -15.1261 -1.9009 -1.9009 -0.7636 -0.7636 1.3889 1.3889 2.3113 2.3113 2.8109 2.8109 3.8702 3.8702 4.6233 4.6233 5.1358 5.1358 8.7474 8.7474 9.3062 9.3062 9.3555 9.3555 9.9386 9.9386 k = 0.2549 0.4415-0.0000 ( 3756 PWs) bands (ev): -34.2149 -34.2149 -15.5092 -15.5092 -15.1415 -15.1415 -15.1252 -15.1252 -1.9772 -1.9772 -0.7489 -0.7489 1.3962 1.3962 2.3821 2.3821 2.8768 2.8768 3.8119 3.8119 4.6692 4.6692 5.2011 5.2011 8.8155 8.8155 9.2712 9.2712 9.2771 9.2771 9.9205 9.9205 k = 0.2484 0.4302-0.0000 ( 3760 PWs) bands (ev): -34.2150 -34.2150 -15.5087 -15.5087 -15.1413 -15.1413 -15.1243 -15.1243 -2.0538 -2.0538 -0.7402 -0.7402 1.4127 1.4127 2.4553 2.4553 2.9407 2.9407 3.7596 3.7596 4.7178 4.7178 5.2677 5.2677 8.8860 8.8860 9.1994 9.1994 9.2366 9.2366 9.9036 9.9036 k = 0.2418 0.4189-0.0000 ( 3760 PWs) bands (ev): -34.2151 -34.2151 -15.5082 -15.5082 -15.1411 -15.1411 -15.1234 -15.1234 -2.1304 -2.1304 -0.7375 -0.7375 1.4387 1.4387 2.5301 2.5301 2.9999 2.9999 3.7165 3.7165 4.7689 4.7689 5.3354 5.3354 8.9575 8.9575 9.1247 9.1247 9.2006 9.2006 9.8876 9.8876 k = 0.2353 0.4075-0.0000 ( 3758 PWs) bands (ev): -34.2152 -34.2152 -15.5077 -15.5077 -15.1408 -15.1408 -15.1225 -15.1225 -2.2068 -2.2068 -0.7407 -0.7407 1.4742 1.4742 2.6047 2.6047 3.0517 3.0517 3.6871 3.6871 4.8226 4.8226 5.4041 5.4041 9.0211 9.0211 9.0606 9.0606 9.1642 9.1642 9.8723 9.8723 k = 0.2288 0.3962-0.0000 ( 3758 PWs) bands (ev): -34.2153 -34.2153 -15.5071 -15.5071 -15.1404 -15.1404 -15.1215 -15.1215 -2.2826 -2.2826 -0.7496 -0.7496 1.5190 1.5190 2.6767 2.6767 3.0935 3.0935 3.6765 3.6765 4.8785 4.8785 5.4739 5.4739 8.9752 8.9752 9.1077 9.1077 9.1273 9.1273 9.8575 9.8575 k = 0.2222 0.3849-0.0000 ( 3754 PWs) bands (ev): -34.2154 -34.2154 -15.5065 -15.5065 -15.1400 -15.1400 -15.1205 -15.1205 -2.3578 -2.3578 -0.7637 -0.7637 1.5727 1.5727 2.7410 2.7410 3.1264 3.1264 3.6882 3.6882 4.9366 4.9366 5.5444 5.5444 8.9074 8.9074 9.0901 9.0901 9.1775 9.1775 9.8429 9.8429 k = 0.2157 0.3736-0.0000 ( 3754 PWs) bands (ev): -34.2156 -34.2156 -15.5058 -15.5058 -15.1395 -15.1395 -15.1196 -15.1196 -2.4320 -2.4320 -0.7825 -0.7825 1.6351 1.6351 2.7896 2.7896 3.1583 3.1583 3.7223 3.7223 4.9968 4.9968 5.6157 5.6157 8.8412 8.8412 9.0529 9.0529 9.2447 9.2447 9.8282 9.8282 k = 0.2092 0.3623-0.0000 ( 3755 PWs) bands (ev): -34.2157 -34.2157 -15.5051 -15.5051 -15.1390 -15.1390 -15.1186 -15.1186 -2.5051 -2.5051 -0.8054 -0.8054 1.7055 1.7055 2.8134 2.8134 3.2015 3.2015 3.7754 3.7754 5.0589 5.0589 5.6875 5.6875 8.7775 8.7775 9.0158 9.0158 9.3068 9.3068 9.8132 9.8132 k = 0.2026 0.3509-0.0000 ( 3755 PWs) bands (ev): -34.2159 -34.2159 -15.5044 -15.5044 -15.1384 -15.1384 -15.1176 -15.1176 -2.5771 -2.5771 -0.8318 -0.8318 1.7833 1.7833 2.8099 2.8099 3.2636 3.2636 3.8425 3.8425 5.1227 5.1227 5.7598 5.7598 8.7165 8.7165 8.9792 8.9792 9.3616 9.3616 9.7974 9.7974 k = 0.1961 0.3396-0.0000 ( 3749 PWs) bands (ev): -34.2160 -34.2160 -15.5036 -15.5036 -15.1377 -15.1377 -15.1165 -15.1165 -2.6477 -2.6477 -0.8611 -0.8611 1.8682 1.8682 2.7847 2.7847 3.3425 3.3425 3.9197 3.9197 5.1883 5.1883 5.8322 5.8322 8.6583 8.6583 8.9432 8.9432 9.4067 9.4067 9.7808 9.7808 k = 0.1895 0.3283-0.0000 ( 3755 PWs) bands (ev): -34.2162 -34.2162 -15.5029 -15.5029 -15.1371 -15.1371 -15.1154 -15.1154 -2.7167 -2.7167 -0.8928 -0.8928 1.9595 1.9595 2.7457 2.7457 3.4333 3.4333 4.0038 4.0038 5.2555 5.2555 5.9047 5.9047 8.6033 8.6033 8.9081 8.9081 9.4401 9.4401 9.7631 9.7631 k = 0.1830 0.3170-0.0000 ( 3759 PWs) bands (ev): -34.2163 -34.2163 -15.5021 -15.5021 -15.1365 -15.1365 -15.1143 -15.1143 -2.7842 -2.7842 -0.9263 -0.9263 2.0567 2.0567 2.6985 2.6985 3.5319 3.5319 4.0929 4.0929 5.3242 5.3242 5.9769 5.9769 8.5514 8.5514 8.8740 8.8740 9.4609 9.4609 9.7441 9.7441 k = 0.1765 0.3057-0.0000 ( 3759 PWs) bands (ev): -34.2165 -34.2165 -15.5013 -15.5013 -15.1358 -15.1358 -15.1132 -15.1132 -2.8500 -2.8500 -0.9612 -0.9612 2.1594 2.1594 2.6467 2.6467 3.6359 3.6359 4.1859 4.1859 5.3943 5.3943 6.0487 6.0487 8.5028 8.5028 8.8413 8.8413 9.4689 9.4689 9.7239 9.7239 k = 0.1699 0.2943-0.0000 ( 3757 PWs) bands (ev): -34.2167 -34.2167 -15.5004 -15.5004 -15.1351 -15.1351 -15.1120 -15.1120 -2.9139 -2.9139 -0.9970 -0.9970 2.2671 2.2671 2.5925 2.5925 3.7437 3.7437 4.2818 4.2818 5.4657 5.4657 6.1199 6.1199 8.4577 8.4577 8.8101 8.8101 9.4655 9.4655 9.7023 9.7023 k = 0.1634 0.2830-0.0000 ( 3757 PWs) bands (ev): -34.2168 -34.2168 -15.4996 -15.4996 -15.1344 -15.1344 -15.1109 -15.1109 -2.9760 -2.9760 -1.0333 -1.0333 2.3796 2.3796 2.5372 2.5372 3.8540 3.8540 4.3801 4.3801 5.5383 5.5383 6.1900 6.1900 8.4161 8.4161 8.7806 8.7806 9.4525 9.4525 9.6794 9.6794 k = 0.1569 0.2717-0.0000 ( 3749 PWs) bands (ev): -34.2170 -34.2170 -15.4987 -15.4987 -15.1337 -15.1337 -15.1096 -15.1096 -3.0361 -3.0361 -1.0698 -1.0698 2.4816 2.4816 2.4965 2.4965 3.9660 3.9660 4.4806 4.4806 5.6120 5.6120 6.2588 6.2588 8.3782 8.3782 8.7529 8.7529 9.4317 9.4317 9.6553 9.6553 k = 0.1503 0.2604-0.0000 ( 3761 PWs) bands (ev): -34.2172 -34.2172 -15.4979 -15.4979 -15.1331 -15.1331 -15.1084 -15.1084 -3.0941 -3.0941 -1.1062 -1.1062 2.4268 2.4268 2.6171 2.6171 4.0787 4.0787 4.5831 4.5831 5.6866 5.6866 6.3259 6.3259 8.3439 8.3439 8.7272 8.7272 9.4053 9.4053 9.6300 9.6300 k = 0.1438 0.2491-0.0000 ( 3761 PWs) bands (ev): -34.2174 -34.2174 -15.4971 -15.4971 -15.1325 -15.1325 -15.1071 -15.1071 -3.1501 -3.1501 -1.1423 -1.1423 2.3727 2.3727 2.7416 2.7416 4.1913 4.1913 4.6876 4.6876 5.7621 5.7621 6.3910 6.3910 8.3136 8.3136 8.7036 8.7036 9.3748 9.3749 9.6037 9.6037 k = 0.1373 0.2377-0.0000 ( 3753 PWs) bands (ev): -34.2175 -34.2175 -15.4963 -15.4963 -15.1318 -15.1318 -15.1058 -15.1058 -3.2039 -3.2039 -1.1778 -1.1778 2.3199 2.3199 2.8695 2.8695 4.3029 4.3029 4.7944 4.7944 5.8383 5.8383 6.4538 6.4538 8.2870 8.2870 8.6819 8.6819 9.3419 9.3419 9.5766 9.5766 k = 0.1307 0.2264-0.0000 ( 3757 PWs) bands (ev): -34.2177 -34.2177 -15.4955 -15.4955 -15.1312 -15.1312 -15.1045 -15.1045 -3.2555 -3.2555 -1.2125 -1.2125 2.2686 2.2686 3.0006 3.0006 4.4125 4.4125 4.9037 4.9037 5.9151 5.9151 6.5138 6.5138 8.2642 8.2642 8.6621 8.6621 9.3078 9.3078 9.5488 9.5488 k = 0.1242 0.2151-0.0000 ( 3773 PWs) bands (ev): -34.2179 -34.2179 -15.4947 -15.4947 -15.1307 -15.1307 -15.1032 -15.1032 -3.3048 -3.3048 -1.2463 -1.2463 2.2190 2.2190 3.1346 3.1346 4.5191 4.5191 5.0159 5.0159 5.9923 5.9923 6.5707 6.5707 8.2452 8.2452 8.6439 8.6439 9.2738 9.2738 9.5207 9.5208 k = 0.1176 0.2038-0.0000 ( 3771 PWs) bands (ev): -34.2181 -34.2181 -15.4939 -15.4939 -15.1301 -15.1301 -15.1019 -15.1019 -3.3518 -3.3518 -1.2790 -1.2790 2.1714 2.1714 3.2713 3.2713 4.6217 4.6217 5.1313 5.1313 6.0698 6.0698 6.6241 6.6241 8.2298 8.2298 8.6268 8.6268 9.2410 9.2410 9.4926 9.4926 k = 0.1111 0.1925-0.0000 ( 3763 PWs) bands (ev): -34.2182 -34.2182 -15.4932 -15.4932 -15.1296 -15.1296 -15.1005 -15.1005 -3.3965 -3.3965 -1.3105 -1.3105 2.1257 2.1257 3.4104 3.4104 4.7194 4.7194 5.2501 5.2501 6.1472 6.1472 6.6737 6.6737 8.2178 8.2178 8.6101 8.6101 9.2103 9.2103 9.4648 9.4648 k = 0.1046 0.1811-0.0000 ( 3767 PWs) bands (ev): -34.2184 -34.2184 -15.4925 -15.4925 -15.1292 -15.1292 -15.0992 -15.0992 -3.4388 -3.4388 -1.3406 -1.3406 2.0822 2.0822 3.5517 3.5517 4.8114 4.8114 5.3724 5.3724 6.2245 6.2245 6.7190 6.7190 8.2090 8.2090 8.5929 8.5929 9.1825 9.1825 9.4378 9.4378 k = 0.0980 0.1698-0.0000 ( 3763 PWs) bands (ev): -34.2185 -34.2185 -15.4917 -15.4917 -15.1287 -15.1287 -15.0979 -15.0979 -3.4787 -3.4787 -1.3693 -1.3693 2.0410 2.0410 3.6948 3.6948 4.8974 4.8974 5.4981 5.4981 6.3012 6.3012 6.7600 6.7600 8.2028 8.2028 8.5739 8.5739 9.1585 9.1585 9.4121 9.4122 k = 0.0915 0.1585-0.0000 ( 3773 PWs) bands (ev): -34.2187 -34.2187 -15.4911 -15.4911 -15.1283 -15.1283 -15.0966 -15.0966 -3.5161 -3.5161 -1.3965 -1.3965 2.0020 2.0020 3.8395 3.8395 4.9770 4.9770 5.6268 5.6268 6.3771 6.3771 6.7962 6.7962 8.1988 8.1988 8.5514 8.5514 9.1388 9.1388 9.3884 9.3884 k = 0.0850 0.1472-0.0000 ( 3761 PWs) bands (ev): -34.2188 -34.2188 -15.4905 -15.4905 -15.1279 -15.1279 -15.0953 -15.0953 -3.5511 -3.5511 -1.4220 -1.4220 1.9655 1.9655 3.9853 3.9853 5.0502 5.0502 5.7580 5.7580 6.4517 6.4517 6.8276 6.8276 8.1966 8.1966 8.5238 8.5238 9.1238 9.1238 9.3676 9.3678 k = 0.0784 0.1358-0.0000 ( 3765 PWs) bands (ev): -34.2190 -34.2190 -15.4899 -15.4899 -15.1276 -15.1276 -15.0942 -15.0942 -3.5835 -3.5835 -1.4459 -1.4459 1.9315 1.9315 4.1319 4.1319 5.1168 5.1168 5.8910 5.8910 6.5244 6.5244 6.8540 6.8540 8.1954 8.1954 8.4892 8.4892 9.1135 9.1135 9.3471 9.3471 k = 0.0719 0.1245-0.0000 ( 3765 PWs) bands (ev): -34.2191 -34.2191 -15.4893 -15.4893 -15.1273 -15.1273 -15.0930 -15.0930 -3.6135 -3.6135 -1.4681 -1.4681 1.9000 1.9000 4.2787 4.2787 5.1770 5.1770 6.0249 6.0249 6.5946 6.5946 6.8755 6.8755 8.1946 8.1946 8.4464 8.4464 9.1076 9.1076 9.3189 9.3189 k = 0.0654 0.1132-0.0000 ( 3775 PWs) bands (ev): -34.2192 -34.2192 -15.4889 -15.4889 -15.1270 -15.1270 -15.0920 -15.0920 -3.6409 -3.6409 -1.4885 -1.4885 1.8711 1.8711 4.4251 4.4251 5.2311 5.2311 6.1589 6.1589 6.6609 6.6609 6.8924 6.8924 8.1938 8.1938 8.3947 8.3947 9.1046 9.1046 9.2944 9.2944 k = 0.0588 0.1019-0.0000 ( 3777 PWs) bands (ev): -34.2193 -34.2193 -15.4884 -15.4884 -15.1268 -15.1268 -15.0910 -15.0910 -3.6657 -3.6657 -1.5071 -1.5071 1.8448 1.8448 4.5703 4.5703 5.2791 5.2791 6.2917 6.2917 6.7217 6.7217 6.9055 6.9055 8.1923 8.1923 8.3348 8.3348 9.1018 9.1018 9.2762 9.2762 k = 0.0523 0.0906-0.0000 ( 3781 PWs) bands (ev): -34.2194 -34.2194 -15.4880 -15.4880 -15.1265 -15.1265 -15.0901 -15.0901 -3.6880 -3.6880 -1.5238 -1.5238 1.8212 1.8212 4.7132 4.7132 5.3212 5.3212 6.4220 6.4220 6.7730 6.7730 6.9174 6.9174 8.1899 8.1899 8.2686 8.2686 9.0951 9.0951 9.2656 9.2658 k = 0.0458 0.0792-0.0000 ( 3785 PWs) bands (ev): -34.2195 -34.2195 -15.4876 -15.4876 -15.1264 -15.1264 -15.0893 -15.0893 -3.7077 -3.7077 -1.5386 -1.5386 1.8002 1.8002 4.8525 4.8525 5.3577 5.3577 6.5482 6.5482 6.8080 6.8080 6.9339 6.9339 8.1861 8.1861 8.1994 8.1994 9.0811 9.0811 9.2062 9.2062 k = 0.0392 0.0679-0.0000 ( 3783 PWs) bands (ev): -34.2196 -34.2196 -15.4873 -15.4873 -15.1262 -15.1262 -15.0885 -15.0885 -3.7248 -3.7248 -1.5515 -1.5515 1.7821 1.7821 4.9863 4.9863 5.3889 5.3889 6.6680 6.6680 6.8205 6.8205 6.9602 6.9602 8.1304 8.1304 8.1813 8.1813 9.0597 9.0597 9.1430 9.1430 k = 0.0327 0.0566-0.0000 ( 3787 PWs) bands (ev): -34.2196 -34.2196 -15.4870 -15.4870 -15.1261 -15.1261 -15.0879 -15.0879 -3.7393 -3.7393 -1.5625 -1.5625 1.7666 1.7666 5.1122 5.1122 5.4149 5.4149 6.7766 6.7766 6.8156 6.8156 6.9928 6.9928 8.0665 8.0665 8.1751 8.1751 9.0333 9.0333 9.0849 9.0849 k = 0.0261 0.0453-0.0000 ( 3791 PWs) bands (ev): -34.2197 -34.2197 -15.4868 -15.4868 -15.1260 -15.1260 -15.0874 -15.0874 -3.7511 -3.7511 -1.5714 -1.5714 1.7540 1.7540 5.2268 5.2268 5.4360 5.4360 6.7903 6.7903 6.8813 6.8813 7.0247 7.0247 8.0108 8.0108 8.1680 8.1680 9.0050 9.0050 9.0346 9.0346 k = 0.0196 0.0340-0.0000 ( 3799 PWs) bands (ev): -34.2198 -34.2198 -15.4867 -15.4867 -15.1259 -15.1259 -15.0870 -15.0870 -3.7604 -3.7604 -1.5784 -1.5784 1.7441 1.7441 5.3255 5.3255 5.4524 5.4524 6.7651 6.7651 6.9642 6.9642 7.0520 7.0520 7.9662 7.9662 8.1605 8.1605 8.9779 8.9779 8.9939 8.9939 k = 0.0131 0.0226-0.0000 ( 3815 PWs) bands (ev): -34.2198 -34.2198 -15.4866 -15.4866 -15.1259 -15.1259 -15.0867 -15.0867 -3.7670 -3.7670 -1.5835 -1.5835 1.7371 1.7371 5.4022 5.4022 5.4649 5.4649 6.7394 6.7394 7.0268 7.0268 7.0738 7.0738 7.9341 7.9341 8.1538 8.1538 8.9547 8.9547 8.9645 8.9645 k = 0.0065 0.0113-0.0000 ( 3839 PWs) bands (ev): -34.2198 -34.2198 -15.4866 -15.4866 -15.1259 -15.1259 -15.0866 -15.0866 -3.7709 -3.7709 -1.5865 -1.5865 1.7328 1.7328 5.4485 5.4485 5.4756 5.4756 6.7203 6.7203 7.0625 7.0625 7.0910 7.0910 7.9149 7.9149 8.1489 8.1489 8.9386 8.9386 8.9472 8.9472 k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -34.2198 -34.2198 -15.4866 -15.4866 -15.1259 -15.1259 -15.0866 -15.0866 -3.7723 -3.7723 -1.5875 -1.5875 1.7314 1.7314 5.4606 5.4606 5.4832 5.4832 6.7131 6.7131 7.0723 7.0723 7.0992 7.0992 7.9086 7.9086 8.1472 8.1472 8.9328 8.9328 8.9414 8.9414 k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -34.2198 -34.2198 -15.4866 -15.4866 -15.1259 -15.1259 -15.0866 -15.0866 -3.7723 -3.7723 -1.5875 -1.5875 1.7314 1.7314 5.4606 5.4606 5.4832 5.4832 6.7131 6.7131 7.0723 7.0723 7.0992 7.0992 7.9086 7.9086 8.1472 8.1472 8.9328 8.9328 8.9414 8.9414 k = 0.0000 0.0000 0.0131 ( 3833 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1259 -15.1259 -15.0866 -15.0866 -3.7715 -3.7715 -1.5903 -1.5903 1.7369 1.7369 5.4615 5.4615 5.4841 5.4841 6.7042 6.7042 7.0688 7.0688 7.0957 7.0957 7.8644 7.8644 8.1961 8.1961 8.9349 8.9349 8.9436 8.9436 k = 0.0000 0.0000 0.0263 ( 3821 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1258 -15.1258 -15.0866 -15.0866 -3.7692 -3.7692 -1.5987 -1.5987 1.7533 1.7533 5.4641 5.4641 5.4867 5.4867 6.6770 6.6770 7.0585 7.0585 7.0852 7.0852 7.7809 7.7809 8.2940 8.2940 8.9403 8.9403 8.9493 8.9493 k = 0.0000 0.0000 0.0394 ( 3809 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1258 -15.1258 -15.0865 -15.0865 -3.7654 -3.7654 -1.6124 -1.6124 1.7803 1.7803 5.4685 5.4685 5.4911 5.4911 6.6310 6.6310 7.0417 7.0417 7.0682 7.0682 7.6961 7.6961 8.4030 8.4030 8.9472 8.9472 8.9566 8.9566 k = 0.0000 0.0000 0.0525 ( 3809 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1258 -15.1258 -15.0865 -15.0865 -3.7602 -3.7602 -1.6310 -1.6310 1.8176 1.8176 5.4745 5.4745 5.4972 5.4972 6.5657 6.5657 7.0190 7.0190 7.0452 7.0452 7.6207 7.6207 8.5123 8.5123 8.9522 8.9522 8.9620 8.9620 k = 0.0000 0.0000 0.0657 ( 3791 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0864 -15.0864 -3.7536 -3.7536 -1.6541 -1.6541 1.8646 1.8646 5.4822 5.4822 5.5049 5.5049 6.4818 6.4818 6.9911 6.9911 7.0170 7.0170 7.5583 7.5583 8.6171 8.6171 8.9517 8.9517 8.9619 8.9619 k = 0.0000 0.0000 0.0788 ( 3791 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0864 -15.0864 -3.7457 -3.7457 -1.6811 -1.6811 1.9209 1.9209 5.4915 5.4915 5.5142 5.5142 6.3809 6.3809 6.9589 6.9589 6.9844 6.9844 7.5091 7.5091 8.7147 8.7147 8.9434 8.9434 8.9537 8.9537 k = 0.0000 0.0000 0.0920 ( 3785 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0864 -15.0864 -3.7366 -3.7366 -1.7112 -1.7112 1.9857 1.9857 5.5023 5.5023 5.5251 5.5251 6.2660 6.2660 6.9230 6.9230 6.9482 6.9482 7.4717 7.4717 8.8031 8.8031 8.9272 8.9272 8.9373 8.9373 k = 0.0000 0.0000 0.1051 ( 3791 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0865 -15.0865 -3.7264 -3.7264 -1.7440 -1.7440 2.0583 2.0583 5.5145 5.5145 5.5375 5.5375 6.1401 6.1401 6.8845 6.8845 6.9092 6.9092 7.4442 7.4442 8.8809 8.8809 8.9053 8.9053 8.9149 8.9149 k = 0.0000 0.0000 0.1182 ( 3785 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0864 -15.0864 -3.7153 -3.7153 -1.7785 -1.7785 2.1380 2.1380 5.5281 5.5281 5.5511 5.5511 6.0060 6.0060 6.8440 6.8440 6.8683 6.8683 7.4244 7.4244 8.8792 8.8792 8.8888 8.8888 8.9485 8.9485 k = 0.0000 0.0000 0.1314 ( 3773 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0864 -15.0864 -3.7035 -3.7035 -1.8142 -1.8142 2.2240 2.2240 5.5429 5.5429 5.5660 5.5660 5.8664 5.8664 6.8023 6.8023 6.8262 6.8262 7.4106 7.4106 8.8520 8.8520 8.8613 8.8613 9.0047 9.0047 k = 0.0000 0.0000 0.1445 ( 3767 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1257 -15.1257 -15.0864 -15.0864 -3.6911 -3.6911 -1.8502 -1.8502 2.3155 2.3155 5.5587 5.5587 5.5819 5.5819 5.7234 5.7234 6.7601 6.7601 6.7836 6.7836 7.4013 7.4013 8.8247 8.8247 8.8337 8.8337 9.0508 9.0508 k = 0.0000 0.0000 0.1576 ( 3767 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0864 -15.0864 -3.6783 -3.6783 -1.8861 -1.8861 2.4116 2.4116 5.5749 5.5749 5.5792 5.5792 5.5987 5.5987 6.7182 6.7182 6.7412 6.7412 7.3953 7.3953 8.7983 8.7983 8.8071 8.8071 9.0878 9.0878 k = 0.0000 0.0000 0.1708 ( 3755 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1257 -15.1257 -15.0864 -15.0864 -3.6655 -3.6655 -1.9209 -1.9209 2.5114 2.5114 5.4342 5.4342 5.5925 5.5925 5.6160 5.6160 6.6770 6.6770 6.6997 6.6997 7.3918 7.3918 8.7733 8.7733 8.7820 8.7820 9.1168 9.1168 k = 0.0000 0.0000 0.1839 ( 3767 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0864 -15.0864 -3.6529 -3.6529 -1.9543 -1.9543 2.6137 2.6137 5.2912 5.2912 5.6099 5.6099 5.6336 5.6336 6.6373 6.6373 6.6596 6.6596 7.3900 7.3900 8.7503 8.7503 8.7588 8.7588 9.1391 9.1391 k = 0.0000 0.0000 0.1971 ( 3779 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1258 -15.1258 -15.0864 -15.0864 -3.6407 -3.6407 -1.9854 -1.9854 2.7173 2.7173 5.1514 5.1514 5.6273 5.6273 5.6511 5.6511 6.5998 6.5998 6.6217 6.6217 7.3894 7.3894 8.7296 8.7296 8.7379 8.7379 9.1559 9.1559 k = 0.0000 0.0000 0.2102 ( 3767 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0864 -15.0864 -3.6293 -3.6293 -2.0138 -2.0138 2.8204 2.8204 5.0167 5.0167 5.6440 5.6440 5.6680 5.6680 6.5650 6.5650 6.5866 6.5866 7.3897 7.3897 8.7114 8.7114 8.7196 8.7196 9.1682 9.1682 k = 0.0000 0.0000 0.2233 ( 3773 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0864 -15.0864 -3.6190 -3.6190 -2.0388 -2.0388 2.9207 2.9207 4.8895 4.8895 5.6598 5.6598 5.6839 5.6839 6.5338 6.5338 6.5551 6.5551 7.3905 7.3905 8.6958 8.6958 8.7039 8.7039 9.1771 9.1771 k = 0.0000 0.0000 0.2365 ( 3761 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0863 -15.0863 -3.6101 -3.6101 -2.0601 -2.0601 3.0151 3.0151 4.7730 4.7730 5.6738 5.6738 5.6981 5.6981 6.5069 6.5069 6.5279 6.5279 7.3914 7.3914 8.6829 8.6829 8.6909 8.6909 9.1832 9.1832 k = 0.0000 0.0000 0.2496 ( 3768 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0863 -15.0863 -3.6028 -3.6028 -2.0771 -2.0771 3.0992 3.0992 4.6716 4.6716 5.6857 5.6857 5.7101 5.7101 6.4849 6.4849 6.5057 6.5057 7.3924 7.3924 8.6728 8.6728 8.6808 8.6808 9.1873 9.1873 k = 0.0000 0.0000 0.2627 ( 3762 PWs) bands (ev): -34.2198 -34.2198 -15.4864 -15.4864 -15.1258 -15.1258 -15.0863 -15.0863 -3.5975 -3.5975 -2.0895 -2.0895 3.1672 3.1672 4.5913 4.5913 5.6946 5.6946 5.7192 5.7192 6.4686 6.4686 6.4892 6.4892 7.3932 7.3932 8.6655 8.6655 8.6735 8.6735 9.1899 9.1899 k = 0.0000 0.0000 0.2759 ( 3774 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1258 -15.1258 -15.0864 -15.0864 -3.5942 -3.5942 -2.0971 -2.0971 3.2122 3.2122 4.5389 4.5389 5.7003 5.7003 5.7249 5.7249 6.4586 6.4586 6.4791 6.4791 7.3937 7.3937 8.6611 8.6611 8.6691 8.6691 9.1913 9.1913 k = 0.0000 0.0000 0.2890 ( 3774 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1258 -15.1258 -15.0864 -15.0864 -3.5930 -3.5930 -2.0996 -2.0996 3.2281 3.2281 4.5206 4.5206 5.7022 5.7022 5.7269 5.7269 6.4552 6.4552 6.4756 6.4756 7.3939 7.3939 8.6597 8.6597 8.6676 8.6676 9.1918 9.1918 k = 0.0000 0.0000 0.2890 ( 3774 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1258 -15.1258 -15.0864 -15.0864 -3.5930 -3.5930 -2.0996 -2.0996 3.2281 3.2281 4.5206 4.5206 5.7022 5.7022 5.7269 5.7269 6.4552 6.4552 6.4756 6.4756 7.3939 7.3939 8.6597 8.6597 8.6676 8.6676 9.1918 9.1918 k = 0.0114 0.0066 0.2890 ( 3770 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1259 -15.1259 -15.0864 -15.0864 -3.5918 -3.5918 -2.0983 -2.0983 3.2287 3.2287 4.5206 4.5206 5.6900 5.6900 5.7178 5.7178 6.4498 6.4498 6.4719 6.4719 7.4092 7.4092 8.6599 8.6599 8.6701 8.6701 9.2038 9.2038 k = 0.0227 0.0131 0.2890 ( 3762 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1259 -15.1259 -15.0866 -15.0866 -3.5881 -3.5881 -2.0944 -2.0944 3.2305 3.2305 4.5204 4.5204 5.6454 5.6454 5.7015 5.7015 6.4270 6.4270 6.4673 6.4673 7.4529 7.4529 8.6565 8.6565 8.6826 8.6826 9.2386 9.2386 k = 0.0341 0.0197 0.2890 ( 3774 PWs) bands (ev): -34.2197 -34.2197 -15.4867 -15.4867 -15.1260 -15.1260 -15.0869 -15.0869 -3.5819 -3.5819 -2.0880 -2.0880 3.2335 3.2335 4.5195 4.5195 5.5717 5.5717 5.6811 5.6811 6.3842 6.3842 6.4647 6.4647 7.5189 7.5189 8.6524 8.6524 8.7049 8.7049 9.2925 9.2925 k = 0.0455 0.0262 0.2890 ( 3778 PWs) bands (ev): -34.2197 -34.2197 -15.4869 -15.4869 -15.1261 -15.1261 -15.0874 -15.0874 -3.5733 -3.5733 -2.0789 -2.0789 3.2377 3.2377 4.5169 4.5169 5.4787 5.4787 5.6549 5.6549 6.3244 6.3244 6.4620 6.4620 7.5993 7.5993 8.6522 8.6522 8.7359 8.7359 9.3607 9.3607 k = 0.0568 0.0328 0.2890 ( 3778 PWs) bands (ev): -34.2196 -34.2196 -15.4871 -15.4871 -15.1262 -15.1262 -15.0879 -15.0879 -3.5622 -3.5622 -2.0674 -2.0674 3.2430 3.2430 4.5108 4.5108 5.3748 5.3748 5.6230 5.6230 6.2499 6.2499 6.4584 6.4584 7.6852 7.6852 8.6605 8.6605 8.7751 8.7751 9.4375 9.4375 k = 0.0682 0.0394 0.2890 ( 3778 PWs) bands (ev): -34.2196 -34.2196 -15.4874 -15.4874 -15.1263 -15.1263 -15.0885 -15.0885 -3.5486 -3.5486 -2.0532 -2.0532 3.2494 3.2494 4.4984 4.4984 5.2677 5.2677 5.5860 5.5860 6.1629 6.1629 6.4532 6.4532 7.7676 7.7676 8.6824 8.6824 8.8217 8.8217 9.5137 9.5137 k = 0.0795 0.0459 0.2890 ( 3788 PWs) bands (ev): -34.2195 -34.2195 -15.4877 -15.4877 -15.1265 -15.1265 -15.0893 -15.0893 -3.5326 -3.5326 -2.0366 -2.0366 3.2568 3.2568 4.4750 4.4750 5.1655 5.1655 5.5448 5.5448 6.0658 6.0658 6.4463 6.4463 7.8384 7.8384 8.7229 8.7229 8.8751 8.8751 9.5716 9.5716 k = 0.0909 0.0525 0.2890 ( 3782 PWs) bands (ev): -34.2194 -34.2194 -15.4881 -15.4881 -15.1267 -15.1267 -15.0901 -15.0901 -3.5142 -3.5142 -2.0174 -2.0174 3.2652 3.2652 4.4346 4.4346 5.0768 5.0768 5.5000 5.5000 5.9605 5.9605 6.4375 6.4375 7.8911 7.8911 8.7857 8.7857 8.9343 8.9343 9.5816 9.5816 k = 0.1023 0.0590 0.2890 ( 3790 PWs) bands (ev): -34.2193 -34.2193 -15.4885 -15.4885 -15.1269 -15.1269 -15.0910 -15.0910 -3.4933 -3.4933 -1.9958 -1.9958 3.2743 3.2743 4.3711 4.3711 5.0093 5.0093 5.4525 5.4525 5.8487 5.8487 6.4266 6.4266 7.9234 7.9234 8.8712 8.8712 8.9985 8.9985 9.5360 9.5360 k = 0.1136 0.0656 0.2890 ( 3782 PWs) bands (ev): -34.2192 -34.2192 -15.4890 -15.4890 -15.1272 -15.1272 -15.0920 -15.0920 -3.4700 -3.4700 -1.9717 -1.9717 3.2841 3.2841 4.2827 4.2827 4.9663 4.9663 5.4027 5.4027 5.7320 5.7320 6.4137 6.4137 7.9366 7.9366 8.9760 8.9760 9.0665 9.0665 9.4599 9.4599 k = 0.1250 0.0722 0.2890 ( 3778 PWs) bands (ev): -34.2191 -34.2191 -15.4895 -15.4895 -15.1274 -15.1274 -15.0931 -15.0931 -3.4443 -3.4443 -1.9452 -1.9452 3.2944 3.2944 4.1728 4.1728 4.9453 4.9453 5.3513 5.3513 5.6118 5.6118 6.3987 6.3987 7.9342 7.9342 9.0945 9.0945 9.1372 9.1372 9.3719 9.3719 k = 0.1364 0.0787 0.2890 ( 3774 PWs) bands (ev): -34.2190 -34.2190 -15.4900 -15.4900 -15.1277 -15.1277 -15.0942 -15.0942 -3.4162 -3.4162 -1.9164 -1.9164 3.3048 3.3048 4.0474 4.0474 4.9408 4.9408 5.2988 5.2988 5.4893 5.4893 6.3819 6.3819 7.9201 7.9201 9.2088 9.2088 9.2173 9.2173 9.2829 9.2829 k = 0.1477 0.0853 0.2890 ( 3774 PWs) bands (ev): -34.2188 -34.2188 -15.4906 -15.4906 -15.1281 -15.1281 -15.0954 -15.0954 -3.3858 -3.3858 -1.8853 -1.8853 3.3151 3.3151 3.9120 3.9120 4.9476 4.9476 5.2456 5.2456 5.3661 5.3661 6.3634 6.3634 7.8975 7.8975 9.1819 9.1819 9.2808 9.2808 9.3508 9.3508 k = 0.1591 0.0919 0.2890 ( 3778 PWs) bands (ev): -34.2187 -34.2187 -15.4912 -15.4912 -15.1285 -15.1285 -15.0966 -15.0966 -3.3530 -3.3530 -1.8520 -1.8520 3.3245 3.3245 3.7708 3.7708 4.9612 4.9612 5.1919 5.1919 5.2442 5.2442 6.3433 6.3433 7.8688 7.8688 9.0894 9.0894 9.3503 9.3503 9.4670 9.4670 k = 0.1705 0.0984 0.2890 ( 3770 PWs) bands (ev): -34.2185 -34.2185 -15.4919 -15.4919 -15.1289 -15.1289 -15.0979 -15.0979 -3.3180 -3.3180 -1.8164 -1.8164 3.3317 3.3317 3.6273 3.6273 4.9742 4.9742 5.1281 5.1281 5.1399 5.1399 6.3219 6.3219 7.8359 7.8359 8.9976 8.9976 9.4159 9.4159 9.5565 9.5565 k = 0.1818 0.1050 0.2890 ( 3770 PWs) bands (ev): -34.2184 -34.2184 -15.4926 -15.4926 -15.1294 -15.1294 -15.0991 -15.0991 -3.2806 -3.2806 -1.7788 -1.7788 3.3318 3.3318 3.4877 3.4877 4.9489 4.9489 5.0585 5.0585 5.0860 5.0860 6.2994 6.2994 7.8000 7.8000 8.9077 8.9077 9.4757 9.4758 9.5931 9.5931 k = 0.1932 0.1115 0.2890 ( 3772 PWs) bands (ev): -34.2182 -34.2182 -15.4933 -15.4933 -15.1299 -15.1299 -15.1004 -15.1004 -3.2410 -3.2410 -1.7391 -1.7391 3.2875 3.2875 3.3896 3.3896 4.8519 4.8519 5.0327 5.0327 5.0671 5.0671 6.2759 6.2759 7.7623 7.7623 8.8203 8.8203 9.5282 9.5282 9.5662 9.5662 k = 0.2045 0.1181 0.2890 ( 3768 PWs) bands (ev): -34.2180 -34.2180 -15.4940 -15.4940 -15.1305 -15.1305 -15.1016 -15.1016 -3.1991 -3.1991 -1.6975 -1.6975 3.1612 3.1612 3.3704 3.3704 4.7409 4.7409 4.9811 4.9811 5.0955 5.0955 6.2517 6.2517 7.7233 7.7233 8.7359 8.7359 9.4951 9.4951 9.5722 9.5722 k = 0.2159 0.1247 0.2890 ( 3760 PWs) bands (ev): -34.2179 -34.2179 -15.4948 -15.4948 -15.1311 -15.1311 -15.1028 -15.1028 -3.1551 -3.1551 -1.6541 -1.6541 3.0181 3.0181 3.3645 3.3645 4.6323 4.6323 4.9303 4.9303 5.1297 5.1297 6.2270 6.2270 7.6839 7.6839 8.6546 8.6546 9.4014 9.4014 9.6073 9.6073 k = 0.2273 0.1312 0.2890 ( 3760 PWs) bands (ev): -34.2177 -34.2177 -15.4956 -15.4956 -15.1318 -15.1318 -15.1040 -15.1040 -3.1090 -3.1090 -1.6091 -1.6091 2.8733 2.8733 3.3554 3.3554 4.5301 4.5301 4.8806 4.8806 5.1667 5.1667 6.2019 6.2019 7.6445 7.6445 8.5769 8.5769 9.2967 9.2967 9.6338 9.6338 k = 0.2386 0.1378 0.2890 ( 3756 PWs) bands (ev): -34.2175 -34.2175 -15.4964 -15.4964 -15.1325 -15.1325 -15.1052 -15.1052 -3.0608 -3.0608 -1.5625 -1.5625 2.7293 2.7293 3.3390 3.3390 4.4372 4.4372 4.8322 4.8322 5.2055 5.2055 6.1767 6.1767 7.6054 7.6054 8.5028 8.5028 9.1869 9.1869 9.6526 9.6526 k = 0.2500 0.1443 0.2890 ( 3764 PWs) bands (ev): -34.2174 -34.2174 -15.4973 -15.4973 -15.1334 -15.1334 -15.1063 -15.1063 -3.0106 -3.0106 -1.5145 -1.5145 2.5872 2.5872 3.3128 3.3128 4.3560 4.3560 4.7853 4.7853 5.2455 5.2455 6.1515 6.1515 7.5672 7.5672 8.4327 8.4327 9.0752 9.0752 9.6649 9.6649 k = 0.2614 0.1509 0.2890 ( 3762 PWs) bands (ev): -34.2172 -34.2172 -15.4981 -15.4981 -15.1342 -15.1342 -15.1073 -15.1073 -2.9585 -2.9585 -1.4654 -1.4654 2.4474 2.4474 3.2747 3.2747 4.2886 4.2886 4.7399 4.7399 5.2862 5.2862 6.1264 6.1264 7.5301 7.5301 8.3667 8.3667 8.9633 8.9633 9.6716 9.6716 k = 0.2727 0.1575 0.2890 ( 3768 PWs) bands (ev): -34.2170 -34.2170 -15.4990 -15.4990 -15.1351 -15.1351 -15.1083 -15.1083 -2.9045 -2.9045 -1.4153 -1.4153 2.3106 2.3106 3.2234 3.2234 4.2365 4.2365 4.6961 4.6961 5.3271 5.3271 6.1017 6.1017 7.4944 7.4944 8.3049 8.3049 8.8525 8.8525 9.6739 9.6739 k = 0.2841 0.1640 0.2890 ( 3764 PWs) bands (ev): -34.2169 -34.2169 -15.4998 -15.4998 -15.1360 -15.1360 -15.1091 -15.1091 -2.8488 -2.8488 -1.3646 -1.3646 2.1771 2.1771 3.1590 3.1590 4.1994 4.1994 4.6540 4.6540 5.3679 5.3679 6.0774 6.0774 7.4603 7.4603 8.2475 8.2475 8.7439 8.7439 9.6727 9.6727 k = 0.2955 0.1706 0.2890 ( 3766 PWs) bands (ev): -34.2167 -34.2167 -15.5006 -15.5006 -15.1370 -15.1370 -15.1100 -15.1100 -2.7914 -2.7914 -1.3134 -1.3134 2.0474 2.0474 3.0827 3.0827 4.1764 4.1764 4.6138 4.6138 5.4080 5.4080 6.0538 6.0538 7.4282 7.4282 8.1944 8.1944 8.6381 8.6381 9.6690 9.6808 k = 0.3068 0.1771 0.2890 ( 3762 PWs) bands (ev): -34.2165 -34.2165 -15.5015 -15.5015 -15.1380 -15.1380 -15.1107 -15.1107 -2.7325 -2.7325 -1.2623 -1.2623 1.9220 1.9220 2.9967 2.9967 4.1654 4.1654 4.5754 4.5754 5.4472 5.4472 6.0308 6.0308 7.3980 7.3980 8.1454 8.1454 8.5362 8.5362 9.6281 9.6281 k = 0.3182 0.1837 0.2890 ( 3762 PWs) bands (ev): -34.2164 -34.2164 -15.5023 -15.5023 -15.1390 -15.1390 -15.1114 -15.1114 -2.6723 -2.6723 -1.2117 -1.2117 1.8014 1.8014 2.9032 2.9032 4.1641 4.1641 4.5390 4.5390 5.4849 5.4849 6.0086 6.0086 7.3701 7.3701 8.1002 8.1002 8.4390 8.4390 9.5749 9.5749 k = 0.3295 0.1903 0.2890 ( 3750 PWs) bands (ev): -34.2162 -34.2162 -15.5030 -15.5030 -15.1399 -15.1399 -15.1120 -15.1120 -2.6109 -2.6109 -1.1619 -1.1619 1.6863 1.6863 2.8044 2.8044 4.1703 4.1703 4.5046 4.5046 5.5209 5.5209 5.9874 5.9874 7.3446 7.3446 8.0578 8.0578 8.3481 8.3481 9.5213 9.5213 k = 0.3409 0.1968 0.2890 ( 3754 PWs) bands (ev): -34.2161 -34.2161 -15.5038 -15.5038 -15.1409 -15.1409 -15.1125 -15.1125 -2.5486 -2.5486 -1.1137 -1.1137 1.5774 1.5774 2.7022 2.7022 4.1823 4.1823 4.4722 4.4722 5.5548 5.5548 5.9672 5.9672 7.3216 7.3216 8.0164 8.0164 8.2658 8.2658 9.4673 9.4673 k = 0.3523 0.2034 0.2890 ( 3758 PWs) bands (ev): -34.2159 -34.2159 -15.5046 -15.5046 -15.1419 -15.1419 -15.1130 -15.1130 -2.4855 -2.4855 -1.0676 -1.0676 1.4752 1.4752 2.5982 2.5982 4.1985 4.1985 4.4418 4.4418 5.5862 5.5862 5.9480 5.9480 7.3012 7.3012 7.9729 7.9729 8.1955 8.1955 9.4131 9.4131 k = 0.3636 0.2099 0.2890 ( 3750 PWs) bands (ev): -34.2158 -34.2158 -15.5053 -15.5053 -15.1429 -15.1429 -15.1134 -15.1134 -2.4221 -2.4221 -1.0243 -1.0243 1.3808 1.3808 2.4936 2.4936 4.2176 4.2176 4.4136 4.4136 5.6149 5.6149 5.9300 5.9300 7.2835 7.2835 7.9238 7.9238 8.1410 8.1410 9.3586 9.3586 k = 0.3750 0.2165 0.2890 ( 3750 PWs) bands (ev): -34.2157 -34.2157 -15.5060 -15.5060 -15.1438 -15.1438 -15.1138 -15.1138 -2.3587 -2.3587 -0.9847 -0.9847 1.2950 1.2950 2.3897 2.3897 4.2387 4.2387 4.3876 4.3876 5.6406 5.6406 5.9133 5.9133 7.2686 7.2686 7.8676 7.8676 8.1040 8.1040 9.3041 9.3041 k = 0.3864 0.2231 0.2890 ( 3738 PWs) bands (ev): -34.2155 -34.2155 -15.5066 -15.5066 -15.1446 -15.1446 -15.1141 -15.1141 -2.2957 -2.2957 -0.9496 -0.9496 1.2186 1.2186 2.2873 2.2873 4.2608 4.2608 4.3637 4.3637 5.6633 5.6633 5.8978 5.8978 7.2565 7.2565 7.8062 7.8062 8.0825 8.0825 9.2499 9.2499 k = 0.3977 0.2296 0.2890 ( 3730 PWs) bands (ev): -34.2154 -34.2154 -15.5071 -15.5071 -15.1454 -15.1454 -15.1144 -15.1144 -2.2337 -2.2337 -0.9196 -0.9196 1.1525 1.1525 2.1874 2.1874 4.2833 4.2833 4.3420 4.3420 5.6830 5.6830 5.8837 5.8837 7.2475 7.2475 7.7431 7.7431 8.0730 8.0730 9.1962 9.1962 k = 0.4091 0.2362 0.2890 ( 3730 PWs) bands (ev): -34.2153 -34.2153 -15.5077 -15.5077 -15.1461 -15.1461 -15.1146 -15.1146 -2.1734 -2.1734 -0.8954 -0.8954 1.0975 1.0975 2.0909 2.0909 4.3052 4.3052 4.3228 4.3228 5.6995 5.6995 5.8711 5.8711 7.2416 7.2416 7.6810 7.6810 8.0724 8.0724 9.1436 9.1436 k = 0.4205 0.2427 0.2890 ( 3726 PWs) bands (ev): -34.2152 -34.2152 -15.5081 -15.5081 -15.1468 -15.1468 -15.1149 -15.1149 -2.1155 -2.1155 -0.8773 -0.8773 1.0539 1.0539 1.9990 1.9990 4.3051 4.3051 4.3268 4.3268 5.7132 5.7132 5.8598 5.8598 7.2389 7.2389 7.6214 7.6214 8.0785 8.0785 9.0927 9.0927 k = 0.4318 0.2493 0.2890 ( 3726 PWs) bands (ev): -34.2151 -34.2151 -15.5086 -15.5086 -15.1474 -15.1474 -15.1150 -15.1150 -2.0612 -2.0612 -0.8652 -0.8652 1.0217 1.0217 1.9127 1.9127 4.2903 4.2903 4.3463 4.3463 5.7241 5.7241 5.8501 5.8501 7.2395 7.2395 7.5654 7.5654 8.0894 8.0894 9.0443 9.0443 k = 0.4432 0.2559 0.2890 ( 3722 PWs) bands (ev): -34.2151 -34.2151 -15.5089 -15.5089 -15.1479 -15.1479 -15.1152 -15.1152 -2.0115 -2.0115 -0.8587 -0.8587 1.0003 1.0003 1.8336 1.8336 4.2776 4.2776 4.3638 4.3638 5.7326 5.7326 5.8419 5.8419 7.2437 7.2437 7.5135 7.5135 8.1036 8.1036 8.9993 8.9993 k = 0.4545 0.2624 0.2890 ( 3730 PWs) bands (ev): -34.2150 -34.2150 -15.5092 -15.5092 -15.1483 -15.1483 -15.1153 -15.1153 -1.9678 -1.9678 -0.8566 -0.8566 0.9882 0.9882 1.7635 1.7635 4.2673 4.2673 4.3789 4.3789 5.7390 5.7390 5.8351 5.8351 7.2515 7.2515 7.4661 7.4661 8.1191 8.1191 8.9591 8.9591 k = 0.4659 0.2690 0.2890 ( 3734 PWs) bands (ev): -34.2150 -34.2150 -15.5095 -15.5095 -15.1487 -15.1487 -15.1154 -15.1154 -1.9315 -1.9315 -0.8576 -0.8576 0.9835 0.9835 1.7045 1.7045 4.2592 4.2592 4.3910 4.3910 5.7435 5.7435 5.8300 5.8300 7.2631 7.2631 7.4233 7.4233 8.1342 8.1342 8.9252 8.9252 k = 0.4773 0.2756 0.2890 ( 3742 PWs) bands (ev): -34.2150 -34.2150 -15.5097 -15.5097 -15.1490 -15.1490 -15.1155 -15.1155 -1.9042 -1.9042 -0.8599 -0.8599 0.9833 0.9833 1.6594 1.6594 4.2534 4.2534 4.4000 4.4000 5.7465 5.7465 5.8263 5.8263 7.2789 7.2789 7.3852 7.3852 8.1469 8.1469 8.8993 8.8993 k = 0.4886 0.2821 0.2890 ( 3728 PWs) bands (ev): -34.2149 -34.2149 -15.5097 -15.5097 -15.1491 -15.1491 -15.1155 -15.1155 -1.8873 -1.8873 -0.8621 -0.8621 0.9848 0.9848 1.6308 1.6308 4.2499 4.2499 4.4055 4.4055 5.7482 5.7482 5.8241 5.8241 7.2988 7.2988 7.3518 7.3518 8.1554 8.1554 8.8829 8.8829 k = 0.5000 0.2887 0.2890 ( 3720 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8815 -1.8815 -0.8629 -0.8629 0.9857 0.9857 1.6210 1.6210 4.2488 4.2488 4.4073 4.4073 5.7487 5.7487 5.8234 5.8234 7.3226 7.3226 7.3235 7.3235 8.1584 8.1584 8.8773 8.8773 k = 0.5000 0.2887 0.2890 ( 3720 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8815 -1.8815 -0.8629 -0.8629 0.9857 0.9857 1.6210 1.6210 4.2488 4.2488 4.4073 4.4073 5.7487 5.7487 5.8234 5.8234 7.3226 7.3226 7.3235 7.3235 8.1584 8.1584 8.8773 8.8773 k = 0.4936 0.2998 0.2890 ( 3736 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1156 -15.1156 -1.8803 -1.8803 -0.8628 -0.8628 0.9866 0.9866 1.6216 1.6216 4.2388 4.2388 4.4082 4.4082 5.7486 5.7486 5.8112 5.8112 7.3316 7.3316 7.3345 7.3345 8.1581 8.1581 8.8854 8.8854 k = 0.4872 0.3109 0.2890 ( 3744 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1490 -15.1490 -15.1157 -15.1157 -1.8767 -1.8767 -0.8625 -0.8625 0.9894 0.9894 1.6236 1.6236 4.2094 4.2094 4.4107 4.4107 5.7458 5.7458 5.7782 5.7782 7.3550 7.3550 7.3696 7.3696 8.1571 8.1571 8.9098 8.9098 k = 0.4808 0.3220 0.2890 ( 3748 PWs) bands (ev): -34.2149 -34.2149 -15.5099 -15.5099 -15.1489 -15.1489 -15.1160 -15.1160 -1.8708 -1.8708 -0.8620 -0.8620 0.9942 0.9942 1.6268 1.6268 4.1624 4.1624 4.4149 4.4149 5.7092 5.7092 5.7578 5.7578 7.3908 7.3908 7.4271 7.4271 8.1555 8.1555 8.9500 8.9500 k = 0.4744 0.3331 0.2890 ( 3740 PWs) bands (ev): -34.2149 -34.2149 -15.5099 -15.5099 -15.1488 -15.1488 -15.1163 -15.1163 -1.8625 -1.8625 -0.8614 -0.8614 1.0008 1.0008 1.6313 1.6313 4.1003 4.1003 4.4207 4.4207 5.6365 5.6365 5.7554 5.7554 7.4352 7.4352 7.5053 7.5053 8.1534 8.1534 9.0058 9.0058 k = 0.4679 0.3442 0.2890 ( 3740 PWs) bands (ev): -34.2149 -34.2149 -15.5099 -15.5099 -15.1486 -15.1486 -15.1167 -15.1167 -1.8518 -1.8518 -0.8607 -0.8607 1.0092 1.0092 1.6369 1.6369 4.0258 4.0258 4.4279 4.4279 5.5492 5.5492 5.7530 5.7530 7.4848 7.4848 7.6024 7.6024 8.1509 8.1509 9.0764 9.0764 k = 0.4615 0.3553 0.2890 ( 3736 PWs) bands (ev): -34.2149 -34.2149 -15.5100 -15.5100 -15.1483 -15.1483 -15.1172 -15.1172 -1.8389 -1.8389 -0.8601 -0.8601 1.0195 1.0195 1.6435 1.6435 3.9417 3.9417 4.4362 4.4362 5.4525 5.4525 5.7484 5.7484 7.5368 7.5368 7.7162 7.7162 8.1484 8.1484 9.1608 9.1608 k = 0.4551 0.3664 0.2890 ( 3736 PWs) bands (ev): -34.2148 -34.2148 -15.5100 -15.5100 -15.1481 -15.1481 -15.1178 -15.1178 -1.8236 -1.8236 -0.8596 -0.8596 1.0317 1.0317 1.6510 1.6510 3.8505 3.8505 4.4452 4.4452 5.3501 5.3501 5.7410 5.7410 7.5891 7.5891 7.8439 7.8439 8.1465 8.1465 9.2576 9.2576 k = 0.4487 0.3775 0.2890 ( 3736 PWs) bands (ev): -34.2148 -34.2148 -15.5101 -15.5101 -15.1478 -15.1478 -15.1185 -15.1185 -1.8060 -1.8060 -0.8594 -0.8594 1.0455 1.0455 1.6593 1.6593 3.7546 3.7546 4.4544 4.4544 5.2451 5.2451 5.7305 5.7305 7.6405 7.6405 7.9812 7.9812 8.1477 8.1477 9.3653 9.3653 k = 0.4423 0.3886 0.2890 ( 3744 PWs) bands (ev): -34.2148 -34.2148 -15.5102 -15.5102 -15.1474 -15.1474 -15.1193 -15.1193 -1.7861 -1.7861 -0.8597 -0.8597 1.0612 1.0612 1.6681 1.6681 3.6559 3.6559 4.4625 4.4625 5.1406 5.1406 5.7170 5.7170 7.6905 7.6905 8.0980 8.0980 8.1802 8.1802 9.4820 9.4820 k = 0.4359 0.3997 0.2890 ( 3740 PWs) bands (ev): -34.2148 -34.2148 -15.5102 -15.5102 -15.1470 -15.1470 -15.1200 -15.1200 -1.7640 -1.7640 -0.8605 -0.8605 1.0785 1.0785 1.6771 1.6771 3.5560 3.5560 4.4678 4.4678 5.0401 5.0401 5.7004 5.7004 7.7387 7.7387 8.1205 8.1205 8.3164 8.3164 9.6058 9.6058 k = 0.4295 0.4108 0.2890 ( 3736 PWs) bands (ev): -34.2147 -34.2147 -15.5103 -15.5103 -15.1466 -15.1466 -15.1209 -15.1209 -1.7396 -1.7396 -0.8622 -0.8622 1.0975 1.0975 1.6862 1.6862 3.4564 3.4564 4.4667 4.4667 4.9482 4.9482 5.6809 5.6809 7.7851 7.7851 8.1210 8.1210 8.4820 8.4820 9.7026 9.7026 k = 0.4231 0.4219 0.2890 ( 3738 PWs) bands (ev): -34.2147 -34.2147 -15.5104 -15.5104 -15.1461 -15.1461 -15.1218 -15.1218 -1.7131 -1.7131 -0.8650 -0.8650 1.1180 1.1180 1.6949 1.6949 3.3583 3.3583 4.4541 4.4541 4.8717 4.8717 5.6587 5.6587 7.8296 7.8296 8.1192 8.1192 8.6559 8.6559 9.7320 9.7320 k = 0.4167 0.4330 0.2890 ( 3740 PWs) bands (ev): -34.2147 -34.2147 -15.5105 -15.5105 -15.1457 -15.1457 -15.1228 -15.1228 -1.6845 -1.6845 -0.8691 -0.8691 1.1401 1.1401 1.7030 1.7030 3.2628 3.2628 4.4234 4.4234 4.8178 4.8178 5.6339 5.6339 7.8723 7.8723 8.1171 8.1171 8.8339 8.8339 9.7647 9.7647 k = 0.4103 0.4441 0.2890 ( 3736 PWs) bands (ev): -34.2146 -34.2146 -15.5106 -15.5106 -15.1451 -15.1451 -15.1238 -15.1238 -1.6539 -1.6539 -0.8747 -0.8747 1.1637 1.1637 1.7099 1.7099 3.1709 3.1709 4.3723 4.3723 4.7899 4.7899 5.6067 5.6067 7.9132 7.9132 8.1151 8.1151 9.0126 9.0126 9.8027 9.8027 k = 0.4038 0.4552 0.2890 ( 3748 PWs) bands (ev): -34.2146 -34.2146 -15.5107 -15.5107 -15.1446 -15.1446 -15.1248 -15.1248 -1.6212 -1.6212 -0.8822 -0.8822 1.1886 1.1886 1.7153 1.7153 3.0833 3.0833 4.3056 4.3056 4.7841 4.7841 5.5772 5.5772 7.9521 7.9521 8.1136 8.1136 9.1870 9.1870 9.8495 9.8495 k = 0.3974 0.4663 0.2890 ( 3740 PWs) bands (ev): -34.2146 -34.2146 -15.5108 -15.5108 -15.1440 -15.1440 -15.1258 -15.1258 -1.5866 -1.5866 -0.8918 -0.8918 1.2149 1.2149 1.7186 1.7186 3.0010 3.0010 4.2310 4.2310 4.7935 4.7935 5.5457 5.5457 7.9889 7.9889 8.1127 8.1127 9.3487 9.3487 9.9124 9.9124 k = 0.3910 0.4774 0.2890 ( 3744 PWs) bands (ev): -34.2145 -34.2145 -15.5109 -15.5109 -15.1435 -15.1435 -15.1268 -15.1268 -1.5502 -1.5502 -0.9040 -0.9040 1.2424 1.2424 1.7192 1.7192 2.9246 2.9246 4.1549 4.1549 4.8127 4.8127 5.5123 5.5123 8.0233 8.0233 8.1125 8.1125 9.4856 9.4856 10.0025 10.0025 k = 0.3846 0.4885 0.2890 ( 3742 PWs) bands (ev): -34.2145 -34.2145 -15.5110 -15.5110 -15.1429 -15.1429 -15.1279 -15.1279 -1.5120 -1.5120 -0.9188 -0.9188 1.2711 1.2711 1.7166 1.7166 2.8548 2.8548 4.0814 4.0814 4.8384 4.8384 5.4771 5.4771 8.0548 8.0548 8.1132 8.1132 9.5874 9.5874 10.1288 10.1288 k = 0.3782 0.4996 0.2890 ( 3738 PWs) bands (ev): -34.2145 -34.2145 -15.5111 -15.5111 -15.1422 -15.1422 -15.1289 -15.1289 -1.4723 -1.4723 -0.9367 -0.9367 1.3009 1.3009 1.7103 1.7103 2.7922 2.7922 4.0130 4.0130 4.8686 4.8686 5.4402 5.4402 8.0832 8.0832 8.1147 8.1147 9.6553 9.6553 10.2885 10.2885 k = 0.3718 0.5107 0.2890 ( 3738 PWs) bands (ev): -34.2144 -34.2144 -15.5112 -15.5112 -15.1416 -15.1416 -15.1298 -15.1298 -1.4310 -1.4310 -0.9579 -0.9579 1.3318 1.3318 1.6998 1.6998 2.7372 2.7372 3.9515 3.9515 4.9024 4.9024 5.4019 5.4019 8.1074 8.1074 8.1176 8.1176 9.6995 9.6995 10.4701 10.4701 k = 0.3654 0.5218 0.2890 ( 3742 PWs) bands (ev): -34.2144 -34.2144 -15.5113 -15.5113 -15.1410 -15.1410 -15.1308 -15.1308 -1.3884 -1.3884 -0.9825 -0.9825 1.3637 1.3637 1.6847 1.6847 2.6903 2.6903 3.8983 3.8983 4.9388 4.9388 5.3622 5.3622 8.1195 8.1195 8.1293 8.1293 9.7286 9.7286 10.5675 10.5675 k = 0.3590 0.5329 0.2890 ( 3742 PWs) bands (ev): -34.2144 -34.2144 -15.5114 -15.5114 -15.1404 -15.1404 -15.1316 -15.1316 -1.3446 -1.3446 -1.0109 -1.0109 1.3966 1.3966 1.6648 1.6648 2.6518 2.6518 3.8542 3.8542 4.9776 4.9776 5.3213 5.3213 8.1243 8.1243 8.1447 8.1447 9.7481 9.7481 10.5629 10.5629 k = 0.3526 0.5440 0.2890 ( 3746 PWs) bands (ev): -34.2144 -34.2144 -15.5114 -15.5114 -15.1399 -15.1399 -15.1324 -15.1324 -1.3000 -1.3000 -1.0431 -1.0431 1.4306 1.4306 1.6401 1.6401 2.6219 2.6219 3.8198 3.8198 5.0181 5.0181 5.2793 5.2793 8.1297 8.1297 8.1552 8.1552 9.7608 9.7608 10.5554 10.5554 k = 0.3462 0.5551 0.2890 ( 3754 PWs) bands (ev): -34.2144 -34.2144 -15.5115 -15.5115 -15.1395 -15.1395 -15.1330 -15.1330 -1.2546 -1.2546 -1.0792 -1.0792 1.4658 1.4658 1.6107 1.6107 2.6007 2.6007 3.7953 3.7953 5.0603 5.0603 5.2364 5.2364 8.1362 8.1362 8.1603 8.1603 9.7686 9.7686 10.5483 10.5483 k = 0.3397 0.5662 0.2890 ( 3750 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1392 -15.1392 -15.1334 -15.1334 -1.2089 -1.2089 -1.1192 -1.1192 1.5022 1.5022 1.5771 1.5771 2.5881 2.5881 3.7808 3.7808 5.1037 5.1037 5.1926 5.1926 8.1436 8.1436 8.1598 8.1598 9.7726 9.7726 10.5435 10.5435 k = 0.3333 0.5774 0.2890 ( 3750 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1641 -1.1641 -1.1621 -1.1621 1.5395 1.5395 1.5406 1.5406 2.5839 2.5839 3.7760 3.7760 5.1469 5.1469 5.1493 5.1493 8.1500 8.1500 8.1556 8.1556 9.7738 9.7738 10.5418 10.5418 k = 0.3333 0.5774 0.2890 ( 3750 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1641 -1.1641 -1.1621 -1.1621 1.5395 1.5395 1.5406 1.5406 2.5839 2.5839 3.7760 3.7760 5.1469 5.1469 5.1493 5.1493 8.1500 8.1500 8.1556 8.1556 9.7738 9.7738 10.5418 10.5418 k = 0.3268 0.5660 0.2890 ( 3750 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1392 -15.1392 -15.1334 -15.1334 -1.2115 -1.2115 -1.1167 -1.1167 1.4995 1.4995 1.5803 1.5803 2.5881 2.5881 3.7808 3.7808 5.1021 5.1021 5.1941 5.1941 8.1401 8.1401 8.1632 8.1632 9.7728 9.7728 10.5433 10.5433 k = 0.3203 0.5547 0.2890 ( 3754 PWs) bands (ev): -34.2144 -34.2144 -15.5115 -15.5115 -15.1395 -15.1395 -15.1330 -15.1330 -1.2637 -1.2637 -1.0713 -1.0713 1.4572 1.4572 1.6223 1.6223 2.6004 2.6004 3.7948 3.7948 5.0557 5.0557 5.2405 5.2405 8.1226 8.1226 8.1743 8.1743 9.7703 9.7703 10.5470 10.5470 k = 0.3137 0.5434 0.2890 ( 3738 PWs) bands (ev): -34.2144 -34.2144 -15.5114 -15.5114 -15.1398 -15.1398 -15.1325 -15.1325 -1.3192 -1.3192 -1.0272 -1.0272 1.4146 1.4146 1.6665 1.6665 2.6204 2.6204 3.8173 3.8173 5.0090 5.0090 5.2869 5.2869 8.1002 8.1002 8.1869 8.1869 9.7670 9.7670 10.5507 10.5507 k = 0.3072 0.5321 0.2890 ( 3738 PWs) bands (ev): -34.2144 -34.2144 -15.5113 -15.5113 -15.1401 -15.1401 -15.1318 -15.1318 -1.3778 -1.3778 -0.9853 -0.9853 1.3729 1.3729 1.7129 1.7129 2.6475 2.6475 3.8476 3.8476 4.9620 4.9620 5.3330 5.3330 8.0738 8.0738 8.2006 8.2006 9.7633 9.7633 10.5513 10.5513 k = 0.3007 0.5207 0.2890 ( 3746 PWs) bands (ev): -34.2144 -34.2144 -15.5112 -15.5112 -15.1405 -15.1405 -15.1311 -15.1311 -1.4392 -1.4392 -0.9461 -0.9461 1.3335 1.3335 1.7619 1.7619 2.6813 2.6813 3.8851 3.8851 4.9149 4.9149 5.3783 5.3783 8.0443 8.0443 8.2157 8.2157 9.7598 9.7598 10.5450 10.5450 k = 0.2941 0.5094 0.2890 ( 3738 PWs) bands (ev): -34.2145 -34.2145 -15.5110 -15.5110 -15.1408 -15.1408 -15.1303 -15.1303 -1.5031 -1.5031 -0.9106 -0.9106 1.2979 1.2979 1.8134 1.8134 2.7211 2.7211 3.9290 3.9290 4.8680 4.8680 5.4224 5.4224 8.0130 8.0130 8.2321 8.2321 9.7569 9.7569 10.5281 10.5281 k = 0.2876 0.4981 0.2890 ( 3742 PWs) bands (ev): -34.2145 -34.2145 -15.5108 -15.5108 -15.1411 -15.1411 -15.1295 -15.1295 -1.5690 -1.5690 -0.8796 -0.8796 1.2675 1.2675 1.8678 1.8678 2.7666 2.7666 3.9789 3.9789 4.8212 4.8212 5.4647 5.4647 7.9809 7.9809 8.2499 8.2499 9.7550 9.7550 10.4982 10.4982 k = 0.2810 0.4868 0.2890 ( 3746 PWs) bands (ev): -34.2146 -34.2146 -15.5106 -15.5106 -15.1413 -15.1413 -15.1287 -15.1287 -1.6367 -1.6367 -0.8538 -0.8538 1.2438 1.2438 1.9249 1.9249 2.8171 2.8171 4.0340 4.0340 4.7747 4.7747 5.5046 5.5046 7.9492 7.9492 8.2690 8.2690 9.7544 9.7544 10.4559 10.4559 k = 0.2745 0.4755 0.2890 ( 3750 PWs) bands (ev): -34.2146 -34.2146 -15.5103 -15.5103 -15.1415 -15.1415 -15.1279 -15.1279 -1.7058 -1.7058 -0.8343 -0.8343 1.2280 1.2280 1.9849 1.9849 2.8722 2.8722 4.0939 4.0939 4.7288 4.7288 5.5416 5.5416 7.9191 7.9191 8.2894 8.2894 9.7554 9.7554 10.4035 10.4035 k = 0.2680 0.4641 0.2890 ( 3746 PWs) bands (ev): -34.2147 -34.2147 -15.5099 -15.5099 -15.1415 -15.1415 -15.1270 -15.1270 -1.7760 -1.7760 -0.8215 -0.8215 1.2212 1.2212 2.0477 2.0477 2.9315 2.9315 4.1581 4.1581 4.6835 4.6835 5.5749 5.5749 7.8918 7.8918 8.3113 8.3113 9.7583 9.7583 10.3441 10.3441 k = 0.2614 0.4528 0.2890 ( 3746 PWs) bands (ev): -34.2148 -34.2148 -15.5096 -15.5096 -15.1415 -15.1415 -15.1261 -15.1261 -1.8470 -1.8470 -0.8161 -0.8161 1.2243 1.2243 2.1133 2.1133 2.9947 2.9947 4.2261 4.2261 4.6391 4.6391 5.6040 5.6040 7.8683 7.8683 8.3345 8.3345 9.7631 9.7631 10.2804 10.2804 k = 0.2549 0.4415 0.2890 ( 3754 PWs) bands (ev): -34.2149 -34.2149 -15.5092 -15.5092 -15.1415 -15.1415 -15.1252 -15.1252 -1.9184 -1.9184 -0.8183 -0.8183 1.2378 1.2378 2.1816 2.1816 3.0614 3.0614 4.2976 4.2976 4.5956 4.5956 5.6281 5.6281 7.8498 7.8498 8.3592 8.3592 9.7701 9.7701 10.2144 10.2145 k = 0.2484 0.4302 0.2890 ( 3754 PWs) bands (ev): -34.2150 -34.2150 -15.5087 -15.5087 -15.1413 -15.1413 -15.1243 -15.1243 -1.9901 -1.9901 -0.8281 -0.8281 1.2620 1.2620 2.2524 2.2524 3.1312 3.1312 4.3720 4.3720 4.5535 4.5535 5.6467 5.6467 7.8370 7.8370 8.3853 8.3853 9.7794 9.7794 10.1479 10.1479 k = 0.2418 0.4189 0.2890 ( 3754 PWs) bands (ev): -34.2151 -34.2151 -15.5082 -15.5082 -15.1411 -15.1411 -15.1234 -15.1234 -2.0617 -2.0617 -0.8452 -0.8452 1.2969 1.2969 2.3255 2.3255 3.2039 3.2039 4.4490 4.4490 4.5131 4.5131 5.6594 5.6594 7.8306 7.8306 8.4129 8.4129 9.7909 9.7909 10.0818 10.0818 k = 0.2353 0.4075 0.2890 ( 3758 PWs) bands (ev): -34.2152 -34.2152 -15.5077 -15.5077 -15.1408 -15.1408 -15.1225 -15.1225 -2.1330 -2.1330 -0.8690 -0.8690 1.3421 1.3421 2.4007 2.4007 3.2791 3.2791 4.4733 4.4733 4.5295 4.5295 5.6658 5.6658 7.8312 7.8312 8.4419 8.4419 9.8045 9.8045 10.0171 10.0171 k = 0.2288 0.3962 0.2890 ( 3756 PWs) bands (ev): -34.2153 -34.2153 -15.5071 -15.5071 -15.1404 -15.1404 -15.1215 -15.1215 -2.2039 -2.2039 -0.8989 -0.8989 1.3971 1.3971 2.4778 2.4778 3.3565 3.3565 4.4369 4.4369 4.6109 4.6109 5.6658 5.6658 7.8390 7.8390 8.4724 8.4724 9.8199 9.8199 9.9543 9.9543 k = 0.2222 0.3849 0.2890 ( 3748 PWs) bands (ev): -34.2154 -34.2154 -15.5064 -15.5064 -15.1400 -15.1400 -15.1205 -15.1205 -2.2741 -2.2741 -0.9341 -0.9341 1.4613 1.4613 2.5564 2.5564 3.4359 3.4359 4.4028 4.4028 4.6943 4.6943 5.6594 5.6594 7.8539 7.8539 8.5043 8.5043 9.8361 9.8361 9.8940 9.8940 k = 0.2157 0.3736 0.2890 ( 3752 PWs) bands (ev): -34.2156 -34.2156 -15.5058 -15.5058 -15.1395 -15.1395 -15.1196 -15.1196 -2.3434 -2.3434 -0.9738 -0.9738 1.5339 1.5339 2.6361 2.6361 3.5168 3.5168 4.3718 4.3718 4.7791 4.7791 5.6469 5.6469 7.8755 7.8755 8.5376 8.5376 9.8361 9.8361 9.8491 9.8491 k = 0.2092 0.3623 0.2890 ( 3746 PWs) bands (ev): -34.2157 -34.2157 -15.5051 -15.5051 -15.1390 -15.1390 -15.1185 -15.1185 -2.4117 -2.4117 -1.0171 -1.0171 1.6142 1.6142 2.7162 2.7162 3.5988 3.5988 4.3447 4.3447 4.8650 4.8650 5.6287 5.6287 7.9032 7.9032 8.5723 8.5723 9.7818 9.7818 9.8365 9.8365 k = 0.2026 0.3509 0.2890 ( 3746 PWs) bands (ev): -34.2159 -34.2159 -15.5044 -15.5044 -15.1384 -15.1384 -15.1175 -15.1175 -2.4789 -2.4789 -1.0634 -1.0634 1.7016 1.7016 2.7963 2.7963 3.6815 3.6815 4.3224 4.3224 4.9517 4.9517 5.6053 5.6053 7.9363 7.9363 8.6083 8.6083 9.7303 9.7303 9.7813 9.7813 k = 0.1961 0.3396 0.2890 ( 3746 PWs) bands (ev): -34.2160 -34.2160 -15.5036 -15.5036 -15.1378 -15.1378 -15.1165 -15.1165 -2.5448 -2.5448 -1.1118 -1.1118 1.7954 1.7954 2.8754 2.8754 3.7640 3.7640 4.3063 4.3063 5.0389 5.0389 5.5774 5.5774 7.9738 7.9738 8.6454 8.6454 9.6815 9.6815 9.7134 9.7134 k = 0.1895 0.3283 0.2890 ( 3750 PWs) bands (ev): -34.2162 -34.2162 -15.5029 -15.5029 -15.1372 -15.1372 -15.1154 -15.1154 -2.6093 -2.6093 -1.1618 -1.1618 1.8950 1.8950 2.9526 2.9526 3.8453 3.8453 4.2982 4.2982 5.1260 5.1260 5.5458 5.5458 8.0143 8.0143 8.6834 8.6834 9.6350 9.6350 9.6451 9.6451 k = 0.1830 0.3170 0.2890 ( 3734 PWs) bands (ev): -34.2163 -34.2163 -15.5020 -15.5020 -15.1365 -15.1365 -15.1143 -15.1143 -2.6723 -2.6723 -1.2129 -1.2129 2.0000 2.0000 3.0267 3.0267 3.9238 3.9238 4.3007 4.3007 5.2124 5.2124 5.5113 5.5113 8.0567 8.0567 8.7222 8.7222 9.5793 9.5793 9.5904 9.5904 k = 0.1765 0.3057 0.2890 ( 3738 PWs) bands (ev): -34.2165 -34.2165 -15.5012 -15.5012 -15.1358 -15.1358 -15.1132 -15.1132 -2.7337 -2.7337 -1.2645 -1.2645 2.1098 2.1098 3.0961 3.0961 3.9976 3.9976 4.3169 4.3169 5.2969 5.2969 5.4757 5.4757 8.0994 8.0994 8.7611 8.7611 9.5172 9.5172 9.5472 9.5472 k = 0.1699 0.2943 0.2890 ( 3758 PWs) bands (ev): -34.2167 -34.2167 -15.5005 -15.5005 -15.1352 -15.1352 -15.1121 -15.1121 -2.7934 -2.7934 -1.3162 -1.3162 2.2241 2.2241 3.1593 3.1593 4.0650 4.0650 4.3499 4.3499 5.3714 5.3714 5.4472 5.4472 8.1412 8.1412 8.7995 8.7995 9.4598 9.4598 9.5058 9.5058 k = 0.1634 0.2830 0.2890 ( 3756 PWs) bands (ev): -34.2168 -34.2168 -15.4996 -15.4996 -15.1345 -15.1345 -15.1109 -15.1109 -2.8513 -2.8513 -1.3677 -1.3677 2.3425 2.3425 3.2147 3.2147 4.1262 4.1262 4.4006 4.4006 5.3776 5.3776 5.4844 5.4844 8.1806 8.1806 8.8363 8.8363 9.4084 9.4084 9.4667 9.4667 k = 0.1569 0.2717 0.2890 ( 3748 PWs) bands (ev): -34.2170 -34.2170 -15.4988 -15.4988 -15.1338 -15.1338 -15.1096 -15.1096 -2.9073 -2.9073 -1.4186 -1.4186 2.4646 2.4646 3.2611 3.2611 4.1847 4.1847 4.4667 4.4667 5.3412 5.3412 5.5616 5.5616 8.2163 8.2163 8.8698 8.8698 9.3647 9.3647 9.4308 9.4308 k = 0.1503 0.2604 0.2890 ( 3744 PWs) bands (ev): -34.2172 -34.2172 -15.4979 -15.4979 -15.1331 -15.1331 -15.1084 -15.1084 -2.9615 -2.9615 -1.4688 -1.4688 2.5900 2.5900 3.2978 3.2978 4.2451 4.2451 4.5438 4.5438 5.3003 5.3003 5.6410 5.6410 8.2471 8.2471 8.8971 8.8971 9.3315 9.3315 9.3991 9.3991 k = 0.1438 0.2491 0.2890 ( 3750 PWs) bands (ev): -34.2174 -34.2174 -15.4971 -15.4971 -15.1325 -15.1325 -15.1071 -15.1071 -3.0137 -3.0137 -1.5179 -1.5179 2.7186 2.7186 3.3247 3.3247 4.3108 4.3108 4.6281 4.6281 5.2586 5.2586 5.7188 5.7188 8.2722 8.2722 8.9150 8.9150 9.3122 9.3122 9.3724 9.3724 k = 0.1373 0.2377 0.2890 ( 3750 PWs) bands (ev): -34.2175 -34.2175 -15.4963 -15.4963 -15.1319 -15.1319 -15.1058 -15.1058 -3.0639 -3.0639 -1.5658 -1.5658 2.8499 2.8499 3.3428 3.3428 4.3832 4.3832 4.7172 4.7172 5.2171 5.2171 5.7941 5.7941 8.2910 8.2910 8.9206 8.9206 9.3095 9.3095 9.3518 9.3518 k = 0.1307 0.2264 0.2890 ( 3746 PWs) bands (ev): -34.2177 -34.2177 -15.4955 -15.4955 -15.1313 -15.1313 -15.1045 -15.1045 -3.1120 -3.1120 -1.6122 -1.6122 2.9837 2.9837 3.3531 3.3531 4.4623 4.4623 4.8093 4.8093 5.1766 5.1766 5.8662 5.8662 8.3032 8.3032 8.9134 8.9134 9.3232 9.3232 9.3383 9.3383 k = 0.1242 0.2151 0.2890 ( 3750 PWs) bands (ev): -34.2179 -34.2179 -15.4947 -15.4947 -15.1307 -15.1307 -15.1031 -15.1031 -3.1579 -3.1579 -1.6571 -1.6571 3.1196 3.1196 3.3572 3.3572 4.5470 4.5470 4.9036 4.9036 5.1374 5.1374 5.9349 5.9349 8.3087 8.3087 8.8960 8.8960 9.3292 9.3292 9.3540 9.3540 k = 0.1176 0.2038 0.2890 ( 3758 PWs) bands (ev): -34.2181 -34.2181 -15.4939 -15.4939 -15.1302 -15.1302 -15.1018 -15.1018 -3.2018 -3.2018 -1.7003 -1.7003 3.2571 3.2571 3.3565 3.3565 4.6360 4.6360 4.9994 4.9994 5.1001 5.1001 5.9997 5.9997 8.3076 8.3076 8.8722 8.8722 9.3297 9.3297 9.3930 9.3930 k = 0.1111 0.1925 0.2890 ( 3766 PWs) bands (ev): -34.2182 -34.2182 -15.4932 -15.4932 -15.1297 -15.1297 -15.1005 -15.1005 -3.2434 -3.2434 -1.7416 -1.7416 3.3521 3.3521 3.3958 3.3958 4.7279 4.7279 5.0644 5.0644 5.0974 5.0974 6.0603 6.0603 8.3002 8.3002 8.8451 8.8451 9.3369 9.3369 9.4394 9.4394 k = 0.1046 0.1811 0.2890 ( 3774 PWs) bands (ev): -34.2184 -34.2184 -15.4925 -15.4925 -15.1293 -15.1293 -15.0992 -15.0992 -3.2828 -3.2828 -1.7810 -1.7810 3.3451 3.3451 3.5350 3.5350 4.8212 4.8212 5.0329 5.0329 5.1954 5.1954 6.1165 6.1165 8.2868 8.2868 8.8170 8.8170 9.3505 9.3505 9.4906 9.4906 k = 0.0980 0.1698 0.2890 ( 3772 PWs) bands (ev): -34.2185 -34.2185 -15.4918 -15.4918 -15.1288 -15.1288 -15.0979 -15.0979 -3.3199 -3.3199 -1.8184 -1.8184 3.3363 3.3363 3.6738 3.6738 4.9144 4.9144 5.0049 5.0049 5.2949 5.2949 6.1682 6.1682 8.2675 8.2675 8.7891 8.7891 9.3685 9.3685 9.5447 9.5447 k = 0.0915 0.1585 0.2890 ( 3768 PWs) bands (ev): -34.2187 -34.2187 -15.4912 -15.4912 -15.1284 -15.1284 -15.0966 -15.0966 -3.3548 -3.3548 -1.8538 -1.8538 3.3264 3.3264 3.8111 3.8111 4.9810 4.9810 5.0068 5.0068 5.3955 5.3955 6.2153 6.2153 8.2425 8.2425 8.7625 8.7625 9.3868 9.3868 9.6000 9.6000 k = 0.0850 0.1472 0.2890 ( 3774 PWs) bands (ev): -34.2188 -34.2188 -15.4906 -15.4906 -15.1281 -15.1281 -15.0954 -15.0954 -3.3873 -3.3873 -1.8869 -1.8869 3.3158 3.3158 3.9452 3.9452 4.9644 4.9644 5.0956 5.0956 5.4971 5.4971 6.2579 6.2579 8.2115 8.2115 8.7377 8.7377 9.3953 9.3953 9.6544 9.6544 k = 0.0784 0.1358 0.2890 ( 3772 PWs) bands (ev): -34.2190 -34.2190 -15.4900 -15.4900 -15.1277 -15.1277 -15.0942 -15.0942 -3.4175 -3.4175 -1.9178 -1.9178 3.3050 3.3050 4.0733 4.0733 4.9563 4.9563 5.1810 5.1810 5.5993 5.5993 6.2959 6.2959 8.1741 8.1741 8.7152 8.7152 9.3741 9.3741 9.7046 9.7046 k = 0.0719 0.1245 0.2890 ( 3768 PWs) bands (ev): -34.2191 -34.2191 -15.4894 -15.4894 -15.1274 -15.1274 -15.0930 -15.0930 -3.4454 -3.4454 -1.9464 -1.9464 3.2943 3.2943 4.1917 4.1917 4.9603 4.9603 5.2618 5.2618 5.7017 5.7017 6.3294 6.3294 8.1297 8.1297 8.6954 8.6954 9.3083 9.3083 9.7295 9.7297 k = 0.0654 0.1132 0.2890 ( 3772 PWs) bands (ev): -34.2192 -34.2192 -15.4889 -15.4889 -15.1271 -15.1271 -15.0920 -15.0920 -3.4709 -3.4709 -1.9727 -1.9727 3.2839 3.2839 4.2952 4.2952 4.9811 4.9811 5.3372 5.3372 5.8036 5.8036 6.3588 6.3588 8.0772 8.0772 8.6783 8.6783 9.2127 9.2127 9.7571 9.7583 k = 0.0588 0.1019 0.2890 ( 3776 PWs) bands (ev): -34.2193 -34.2193 -15.4885 -15.4885 -15.1269 -15.1269 -15.0910 -15.0910 -3.4940 -3.4940 -1.9965 -1.9965 3.2741 3.2741 4.3784 4.3784 5.0235 5.0235 5.4067 5.4067 5.9040 5.9040 6.3841 6.3841 8.0159 8.0159 8.6643 8.6643 9.1094 9.1094 9.7452 9.7452 k = 0.0523 0.0906 0.2890 ( 3772 PWs) bands (ev): -34.2194 -34.2194 -15.4880 -15.4880 -15.1267 -15.1267 -15.0900 -15.0900 -3.5147 -3.5147 -2.0180 -2.0180 3.2650 3.2650 4.4382 4.4382 5.0895 5.0895 5.4698 5.4698 6.0017 6.0017 6.4056 6.4056 7.9452 7.9452 8.6537 8.6537 9.0109 9.0109 9.6883 9.6883 k = 0.0458 0.0792 0.2890 ( 3776 PWs) bands (ev): -34.2195 -34.2195 -15.4877 -15.4877 -15.1265 -15.1265 -15.0892 -15.0892 -3.5331 -3.5331 -2.0370 -2.0370 3.2566 3.2566 4.4766 4.4766 5.1758 5.1758 5.5262 5.5262 6.0951 6.0951 6.4235 6.4235 7.8655 7.8655 8.6464 8.6464 8.9231 8.9231 9.6101 9.6101 k = 0.0392 0.0679 0.2890 ( 3776 PWs) bands (ev): -34.2196 -34.2196 -15.4874 -15.4874 -15.1263 -15.1263 -15.0885 -15.0885 -3.5489 -3.5489 -2.0536 -2.0536 3.2493 3.2493 4.4990 4.4990 5.2754 5.2754 5.5756 5.5756 6.1824 6.1824 6.4379 6.4379 7.7788 7.7788 8.6427 8.6427 8.8487 8.8487 9.5245 9.5245 k = 0.0327 0.0566 0.2890 ( 3776 PWs) bands (ev): -34.2196 -34.2196 -15.4871 -15.4871 -15.1262 -15.1262 -15.0879 -15.0879 -3.5624 -3.5624 -2.0676 -2.0676 3.2429 3.2429 4.5111 4.5111 5.3800 5.3800 5.6179 5.6179 6.2616 6.2616 6.4491 6.4491 7.6884 7.6884 8.6424 8.6424 8.7883 8.7883 9.4395 9.4395 k = 0.0261 0.0453 0.2890 ( 3780 PWs) bands (ev): -34.2197 -34.2197 -15.4869 -15.4869 -15.1261 -15.1261 -15.0873 -15.0873 -3.5734 -3.5734 -2.0791 -2.0791 3.2376 3.2376 4.5170 4.5170 5.4818 5.4818 5.6528 5.6528 6.3305 6.3305 6.4573 6.4573 7.5994 7.5994 8.6452 8.6452 8.7412 8.7412 9.3604 9.3604 k = 0.0196 0.0340 0.2890 ( 3772 PWs) bands (ev): -34.2197 -34.2197 -15.4867 -15.4867 -15.1260 -15.1260 -15.0869 -15.0869 -3.5820 -3.5820 -2.0881 -2.0881 3.2335 3.2335 4.5195 4.5195 5.5732 5.5732 5.6806 5.6806 6.3867 6.3867 6.4629 6.4629 7.5184 7.5184 8.6504 8.6504 8.7064 8.7064 9.2919 9.2919 k = 0.0131 0.0226 0.2890 ( 3760 PWs) bands (ev): -34.2197 -34.2197 -15.4865 -15.4865 -15.1259 -15.1259 -15.0866 -15.0866 -3.5881 -3.5881 -2.0945 -2.0945 3.2305 3.2305 4.5204 4.5204 5.6460 5.6460 5.7015 5.7015 6.4276 6.4276 6.4670 6.4670 7.4525 7.4525 8.6561 8.6561 8.6828 8.6828 9.2382 9.2382 k = 0.0065 0.0113 0.2890 ( 3768 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1258 -15.1258 -15.0864 -15.0864 -3.5918 -3.5918 -2.0983 -2.0983 3.2287 3.2287 4.5206 4.5206 5.6901 5.6901 5.7179 5.7179 6.4498 6.4498 6.4719 6.4719 7.4091 7.4091 8.6599 8.6599 8.6701 8.6701 9.2037 9.2037 k = 0.0000 0.0000 0.2890 ( 3774 PWs) bands (ev): -34.2198 -34.2198 -15.4865 -15.4865 -15.1258 -15.1258 -15.0864 -15.0864 -3.5930 -3.5930 -2.0996 -2.0996 3.2281 3.2281 4.5206 4.5206 5.7022 5.7022 5.7269 5.7269 6.4552 6.4552 6.4756 6.4756 7.3939 7.3939 8.6597 8.6597 8.6676 8.6676 9.1918 9.1918 k = 0.5000 0.2887 0.2890 ( 3720 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8815 -1.8815 -0.8629 -0.8629 0.9857 0.9857 1.6210 1.6210 4.2488 4.2488 4.4073 4.4073 5.7487 5.7487 5.8234 5.8234 7.3226 7.3226 7.3235 7.3235 8.1584 8.1584 8.8773 8.8773 k = 0.5000 0.2887 0.2759 ( 3720 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8815 -1.8815 -0.8634 -0.8634 0.9855 0.9855 1.6238 1.6238 4.2492 4.2492 4.4042 4.4042 5.7435 5.7435 5.8221 5.8221 7.2398 7.2398 7.4124 7.4124 8.1564 8.1564 8.8894 8.8894 k = 0.5000 0.2887 0.2627 ( 3750 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1492 -15.1492 -15.1156 -15.1156 -1.8815 -1.8815 -0.8646 -0.8646 0.9849 0.9849 1.6321 1.6321 4.2503 4.2503 4.3949 4.3949 5.7277 5.7277 5.8186 5.8186 7.1631 7.1631 7.5069 7.5069 8.1515 8.1515 8.9244 8.9244 k = 0.5000 0.2887 0.2496 ( 3750 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1492 -15.1492 -15.1156 -15.1156 -1.8816 -1.8816 -0.8667 -0.8667 0.9841 0.9841 1.6458 1.6458 4.2522 4.2522 4.3799 4.3799 5.7016 5.7016 5.8130 5.8130 7.0935 7.0935 7.6060 7.6060 8.1462 8.1462 8.9796 8.9796 k = 0.5000 0.2887 0.2365 ( 3744 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8817 -1.8817 -0.8695 -0.8695 0.9833 0.9833 1.6645 1.6645 4.2548 4.2548 4.3596 4.3596 5.6652 5.6652 5.8055 5.8055 7.0310 7.0310 7.7087 7.7087 8.1434 8.1434 9.0518 9.0518 k = 0.5000 0.2887 0.2233 ( 3744 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8819 -1.8819 -0.8730 -0.8730 0.9824 0.9824 1.6878 1.6878 4.2581 4.2581 4.3346 4.3346 5.6192 5.6192 5.7963 5.7963 6.9753 6.9753 7.8144 7.8144 8.1457 8.1457 9.1374 9.1374 k = 0.5000 0.2887 0.2102 ( 3740 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8820 -1.8820 -0.8771 -0.8771 0.9818 0.9818 1.7152 1.7152 4.2620 4.2620 4.3057 4.3057 5.5647 5.5647 5.7857 5.7857 6.9259 6.9259 7.9221 7.9221 8.1553 8.1553 9.2338 9.2338 k = 0.5000 0.2887 0.1971 ( 3736 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8822 -1.8822 -0.8818 -0.8818 0.9815 0.9815 1.7463 1.7463 4.2660 4.2660 4.2742 4.2742 5.5029 5.5029 5.7737 5.7737 6.8820 6.8820 8.0307 8.0307 8.1737 8.1737 9.3382 9.3382 k = 0.5000 0.2887 0.1839 ( 3740 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8824 -1.8824 -0.8868 -0.8868 0.9817 0.9817 1.7805 1.7805 4.2393 4.2393 4.2716 4.2716 5.4354 5.4354 5.7607 5.7607 6.8429 6.8429 8.1361 8.1361 8.2048 8.2048 9.4485 9.4485 k = 0.5000 0.2887 0.1708 ( 3742 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8826 -1.8826 -0.8922 -0.8922 0.9824 0.9824 1.8172 1.8172 4.2036 4.2036 4.2769 4.2769 5.3637 5.3637 5.7468 5.7468 6.8076 6.8076 8.2142 8.2142 8.2720 8.2720 9.5624 9.5624 k = 0.5000 0.2887 0.1576 ( 3738 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8828 -1.8828 -0.8978 -0.8978 0.9837 0.9837 1.8558 1.8558 4.1673 4.1673 4.2826 4.2826 5.2893 5.2893 5.7324 5.7324 6.7757 6.7757 8.2634 8.2634 8.3758 8.3758 9.6777 9.6777 k = 0.5000 0.2887 0.1445 ( 3742 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8830 -1.8830 -0.9035 -0.9035 0.9854 0.9854 1.8956 1.8956 4.1310 4.1310 4.2885 4.2885 5.2139 5.2139 5.7177 5.7177 6.7467 6.7467 8.3136 8.3136 8.4843 8.4843 9.7918 9.7918 k = 0.5000 0.2887 0.1314 ( 3746 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1156 -15.1156 -1.8833 -1.8833 -0.9091 -0.9091 0.9876 0.9876 1.9360 1.9360 4.0955 4.0955 4.2944 4.2944 5.1389 5.1389 5.7030 5.7030 6.7203 6.7203 8.3687 8.3687 8.5919 8.5919 9.9020 9.9020 k = 0.5000 0.2887 0.1182 ( 3736 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8835 -1.8835 -0.9146 -0.9146 0.9902 0.9902 1.9763 1.9763 4.0615 4.0615 4.3004 4.3004 5.0656 5.0656 5.6887 5.6887 6.6963 6.6963 8.4282 8.4282 8.6965 8.6965 10.0052 10.0053 k = 0.5000 0.2887 0.1051 ( 3736 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8836 -1.8836 -0.9198 -0.9198 0.9930 0.9930 2.0156 2.0156 4.0295 4.0295 4.3062 4.3062 4.9955 4.9955 5.6749 5.6749 6.6746 6.6746 8.4908 8.4908 8.7963 8.7963 10.0964 10.0974 k = 0.5000 0.2887 0.0920 ( 3736 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8838 -1.8838 -0.9247 -0.9247 0.9959 0.9959 2.0532 2.0532 4.0001 4.0001 4.3116 4.3116 4.9298 4.9298 5.6620 5.6620 6.6554 6.6554 8.5553 8.5553 8.8895 8.8895 10.1717 10.1742 k = 0.5000 0.2887 0.0788 ( 3740 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8840 -1.8840 -0.9291 -0.9291 0.9988 0.9988 2.0882 2.0882 3.9736 3.9736 4.3167 4.3167 4.8696 4.8696 5.6502 5.6502 6.6385 6.6385 8.6197 8.6197 8.9740 8.9740 10.2432 10.2436 k = 0.5000 0.2887 0.0657 ( 3740 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8841 -1.8841 -0.9330 -0.9330 1.0015 1.0015 2.1199 2.1199 3.9506 3.9506 4.3213 4.3213 4.8163 4.8163 5.6397 5.6397 6.6241 6.6241 8.6822 8.6822 9.0475 9.0475 10.2942 10.2943 k = 0.5000 0.2887 0.0525 ( 3746 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8842 -1.8842 -0.9362 -0.9362 1.0039 1.0039 2.1472 2.1472 3.9314 3.9314 4.3252 4.3252 4.7708 4.7708 5.6309 5.6309 6.6122 6.6122 8.7402 8.7402 9.1082 9.1082 10.3308 10.3309 k = 0.5000 0.2887 0.0394 ( 3738 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8843 -1.8843 -0.9389 -0.9389 1.0060 1.0060 2.1695 2.1695 3.9162 3.9162 4.3283 4.3283 4.7343 4.7343 5.6238 5.6238 6.6029 6.6029 8.7909 8.7909 9.1546 9.1546 10.3565 10.3565 k = 0.5000 0.2887 0.0263 ( 3742 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1155 -15.1155 -1.8844 -1.8844 -0.9408 -0.9408 1.0075 1.0075 2.1859 2.1859 3.9051 3.9051 4.3306 4.3306 4.7075 4.7075 5.6186 5.6186 6.5962 6.5962 8.8309 8.8309 9.1866 9.1866 10.3737 10.3737 k = 0.5000 0.2887 0.0131 ( 3750 PWs) bands (ev): -34.2149 -34.2149 -15.5098 -15.5098 -15.1491 -15.1491 -15.1156 -15.1156 -1.8844 -1.8844 -0.9419 -0.9419 1.0085 1.0085 2.1960 2.1960 3.8985 3.8985 4.3320 4.3320 4.6911 4.6911 5.6155 5.6155 6.5922 6.5922 8.8568 8.8568 9.2049 9.2049 10.3838 10.3838 k = 0.5000 0.2887-0.0000 ( 3754 PWs) bands (ev): -34.2150 -34.2150 -15.5098 -15.5098 -15.1492 -15.1492 -15.1156 -15.1156 -1.8845 -1.8845 -0.9423 -0.9423 1.0088 1.0088 2.1994 2.1994 3.8962 3.8962 4.3325 4.3325 4.6856 4.6856 5.6144 5.6144 6.5909 6.5909 8.8658 8.8658 9.2107 9.2107 10.3872 10.3872 k = 0.3333 0.5774-0.0000 ( 3732 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1390 -15.1390 -15.1335 -15.1335 -1.1822 -1.1822 -1.1812 -1.1812 1.7148 1.7148 1.7206 1.7206 2.3303 2.3303 4.3598 4.3598 4.5174 4.5174 4.5240 4.5240 8.3315 8.3315 9.6531 9.6531 9.6566 9.6566 10.2295 10.2295 k = 0.3333 0.5774 0.0131 ( 3732 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1390 -15.1390 -15.1335 -15.1335 -1.1821 -1.1821 -1.1811 -1.1811 1.7138 1.7138 1.7196 1.7196 2.3313 2.3313 4.3568 4.3568 4.5202 4.5202 4.5268 4.5268 8.3370 8.3370 9.6354 9.6354 9.6385 9.6385 10.2460 10.2461 k = 0.3333 0.5774 0.0263 ( 3762 PWs) bands (ev): -34.2144 -34.2144 -15.5116 -15.5116 -15.1391 -15.1391 -15.1336 -15.1336 -1.1819 -1.1819 -1.1808 -1.1808 1.7109 1.7109 1.7166 1.7166 2.3343 2.3343 4.3479 4.3479 4.5287 4.5287 4.5352 4.5352 8.3536 8.3536 9.5869 9.5869 9.5892 9.5892 10.2902 10.2903 k = 0.3333 0.5774 0.0394 ( 3768 PWs) bands (ev): -34.2144 -34.2144 -15.5116 -15.5116 -15.1391 -15.1391 -15.1336 -15.1336 -1.1814 -1.1814 -1.1803 -1.1803 1.7061 1.7061 1.7116 1.7116 2.3392 2.3392 4.3334 4.3334 4.5427 4.5427 4.5489 4.5489 8.3808 8.3808 9.5176 9.5176 9.5191 9.5191 10.3522 10.3522 k = 0.3333 0.5774 0.0525 ( 3765 PWs) bands (ev): -34.2144 -34.2144 -15.5116 -15.5116 -15.1391 -15.1391 -15.1336 -15.1336 -1.1808 -1.1808 -1.1797 -1.1797 1.6996 1.6996 1.7049 1.7049 2.3461 2.3461 4.3135 4.3135 4.5619 4.5619 4.5679 4.5679 8.4185 8.4185 9.4353 9.4353 9.4363 9.4363 10.3986 10.3986 k = 0.3333 0.5774 0.0657 ( 3771 PWs) bands (ev): -34.2144 -34.2144 -15.5116 -15.5116 -15.1392 -15.1392 -15.1336 -15.1336 -1.1801 -1.1801 -1.1789 -1.1789 1.6915 1.6915 1.6966 1.6966 2.3548 2.3548 4.2887 4.2887 4.5862 4.5862 4.5919 4.5919 8.4660 8.4660 9.3453 9.3453 9.3460 9.3460 10.4068 10.4068 k = 0.3333 0.5774 0.0788 ( 3756 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1792 -1.1792 -1.1779 -1.1779 1.6820 1.6820 1.6869 1.6869 2.3653 2.3653 4.2596 4.2596 4.6151 4.6151 4.6203 4.6203 8.5229 8.5229 9.2507 9.2507 9.2512 9.2512 10.4164 10.4164 k = 0.3333 0.5774 0.0920 ( 3756 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1781 -1.1781 -1.1768 -1.1768 1.6715 1.6715 1.6760 1.6760 2.3775 2.3775 4.2268 4.2268 4.6481 4.6481 4.6529 4.6529 8.5883 8.5883 9.1534 9.1534 9.1540 9.1540 10.4274 10.4274 k = 0.3333 0.5774 0.1051 ( 3756 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1770 -1.1770 -1.1757 -1.1757 1.6600 1.6600 1.6642 1.6642 2.3912 2.3912 4.1910 4.1910 4.6847 4.6847 4.6890 4.6890 8.6615 8.6615 9.0551 9.0551 9.0559 9.0559 10.4397 10.4397 k = 0.3333 0.5774 0.1182 ( 3756 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1758 -1.1758 -1.1744 -1.1744 1.6479 1.6479 1.6518 1.6518 2.4062 2.4062 4.1528 4.1528 4.7244 4.7244 4.7281 4.7281 8.7418 8.7418 8.9569 8.9569 8.9580 8.9580 10.4531 10.4531 k = 0.3333 0.5774 0.1314 ( 3756 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1745 -1.1745 -1.1731 -1.1731 1.6355 1.6355 1.6391 1.6391 2.4224 2.4224 4.1130 4.1130 4.7664 4.7664 4.7696 4.7696 8.8279 8.8279 8.8601 8.8601 8.8613 8.8613 10.4672 10.4672 k = 0.3333 0.5774 0.1445 ( 3744 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1732 -1.1732 -1.1717 -1.1717 1.6230 1.6230 1.6262 1.6262 2.4396 2.4396 4.0724 4.0724 4.8102 4.8102 4.8127 4.8127 8.7650 8.7650 8.7668 8.7668 8.9197 8.9197 10.4819 10.4819 k = 0.3333 0.5774 0.1576 ( 3744 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1719 -1.1719 -1.1703 -1.1703 1.6107 1.6107 1.6136 1.6136 2.4574 2.4574 4.0315 4.0315 4.8548 4.8548 4.8567 4.8567 8.6733 8.6733 8.6755 8.6755 9.0152 9.0152 10.4965 10.4965 k = 0.3333 0.5774 0.1708 ( 3741 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1707 -1.1707 -1.1690 -1.1690 1.5988 1.5988 1.6013 1.6013 2.4756 2.4756 3.9913 3.9913 4.8995 4.8995 4.9007 4.9007 8.5857 8.5857 8.5884 8.5884 9.1136 9.1136 10.5106 10.5106 k = 0.3333 0.5774 0.1839 ( 3747 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1694 -1.1694 -1.1677 -1.1677 1.5875 1.5875 1.5897 1.5897 2.4937 2.4937 3.9524 3.9524 4.9433 4.9433 4.9439 4.9439 8.5032 8.5032 8.5064 8.5064 9.2136 9.2136 10.5237 10.5237 k = 0.3333 0.5774 0.1971 ( 3753 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1683 -1.1683 -1.1665 -1.1665 1.5770 1.5770 1.5790 1.5790 2.5115 2.5115 3.9157 3.9157 4.9853 4.9853 4.9853 4.9853 8.4270 8.4270 8.4306 8.4306 9.3134 9.3134 10.5348 10.5348 k = 0.3333 0.5774 0.2102 ( 3747 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1672 -1.1672 -1.1654 -1.1654 1.5675 1.5675 1.5693 1.5693 2.5283 2.5283 3.8817 3.8817 5.0240 5.0240 5.0245 5.0245 8.3579 8.3579 8.3620 8.3620 9.4112 9.4112 10.5435 10.5435 k = 0.3333 0.5774 0.2233 ( 3744 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1663 -1.1663 -1.1644 -1.1644 1.5593 1.5593 1.5608 1.5608 2.5438 2.5438 3.8514 3.8514 5.0589 5.0589 5.0600 5.0600 8.2972 8.2972 8.3016 8.3016 9.5045 9.5045 10.5490 10.5490 k = 0.3333 0.5774 0.2365 ( 3741 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1655 -1.1655 -1.1636 -1.1636 1.5523 1.5523 1.5537 1.5537 2.5574 2.5574 3.8253 3.8253 5.0892 5.0892 5.0907 5.0907 8.2457 8.2457 8.2506 8.2506 9.5903 9.5903 10.5511 10.5511 k = 0.3333 0.5774 0.2496 ( 3741 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1649 -1.1649 -1.1629 -1.1629 1.5468 1.5468 1.5480 1.5480 2.5686 2.5686 3.8043 3.8043 5.1138 5.1138 5.1156 5.1156 8.2045 8.2045 8.2097 8.2097 9.6646 9.6646 10.5499 10.5499 k = 0.3333 0.5774 0.2627 ( 3759 PWs) bands (ev): -34.2144 -34.2144 -15.5116 -15.5116 -15.1391 -15.1391 -15.1336 -15.1336 -1.1644 -1.1644 -1.1625 -1.1625 1.5428 1.5428 1.5439 1.5439 2.5770 2.5770 3.7887 3.7887 5.1320 5.1320 5.1341 5.1341 8.1745 8.1745 8.1799 8.1799 9.7230 9.7230 10.5466 10.5466 k = 0.3333 0.5774 0.2759 ( 3750 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1641 -1.1641 -1.1622 -1.1622 1.5404 1.5404 1.5414 1.5414 2.5822 2.5822 3.7792 3.7792 5.1431 5.1431 5.1455 5.1455 8.1562 8.1562 8.1617 8.1617 9.7607 9.7607 10.5433 10.5433 k = 0.3333 0.5774 0.2890 ( 3750 PWs) bands (ev): -34.2143 -34.2143 -15.5115 -15.5115 -15.1391 -15.1391 -15.1335 -15.1335 -1.1641 -1.1641 -1.1621 -1.1621 1.5395 1.5395 1.5406 1.5406 2.5839 2.5839 3.7760 3.7760 5.1469 5.1469 5.1493 5.1493 8.1500 8.1500 8.1556 8.1556 9.7738 9.7738 10.5418 10.5418 Writing output data file CaxAlSix2.save init_run : 0.29s CPU 0.42s WALL ( 1 calls) electrons : 142.84s CPU 145.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 142.83s CPU 145.21s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.09s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 317 calls) cegterg : 133.91s CPU 135.83s WALL ( 818 calls) Called by sum_band: Called by *egterg: h_psi : 68.99s CPU 70.09s WALL ( 14595 calls) s_psi : 6.44s CPU 6.58s WALL ( 14595 calls) g_psi : 0.21s CPU 0.22s WALL ( 13460 calls) cdiaghg : 51.91s CPU 52.39s WALL ( 13777 calls) cegterg:over : 4.23s CPU 4.18s WALL ( 13460 calls) cegterg:upda : 3.64s CPU 3.93s WALL ( 13460 calls) cegterg:last : 1.87s CPU 2.00s WALL ( 1997 calls) cdiaghg:chol : 2.71s CPU 2.88s WALL ( 13777 calls) cdiaghg:inve : 1.23s CPU 1.22s WALL ( 13777 calls) cdiaghg:para : 3.14s CPU 3.09s WALL ( 27554 calls) Called by h_psi: h_psi:vloc : 54.78s CPU 55.59s WALL ( 14595 calls) h_psi:vnl : 14.06s CPU 14.33s WALL ( 14595 calls) add_vuspsi : 7.06s CPU 7.26s WALL ( 14595 calls) General routines calbec : 6.96s CPU 7.03s WALL ( 14595 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 51.46s CPU 52.14s WALL ( 775108 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.13s WALL ( 634 calls) Parallel routines fft_scatter : 19.57s CPU 19.65s WALL ( 775131 calls) PWSCF : 2m33.51s CPU 2m43.41s WALL This run was terminated on: 18:30:23 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=