Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30:24 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: ./SrxAlSix2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 21 6 1515 819 129 Max 32 22 8 1522 839 136 Sum 1135 757 223 54667 29867 4791 bravais-lattice index = 14 lattice parameter (alat) = 7.8972 a.u. unit-cell volume = 758.2322 (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 = 44.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.897165 celldm(2)= 1.000000 celldm(3)= 1.777698 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 1.777698 ) 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 0.562525 ) PseudoPot. # 1 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 PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) Al 3.00 26.98150 Al( 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 0.0127847), wk = 0.0031546 k( 127) = ( 0.0000000 0.0000000 0.0255693), wk = 0.0031546 k( 128) = ( 0.0000000 0.0000000 0.0383540), wk = 0.0031546 k( 129) = ( 0.0000000 0.0000000 0.0511387), wk = 0.0031546 k( 130) = ( 0.0000000 0.0000000 0.0639233), wk = 0.0031546 k( 131) = ( 0.0000000 0.0000000 0.0767080), wk = 0.0031546 k( 132) = ( 0.0000000 0.0000000 0.0894927), wk = 0.0031546 k( 133) = ( 0.0000000 0.0000000 0.1022773), wk = 0.0031546 k( 134) = ( 0.0000000 0.0000000 0.1150620), wk = 0.0031546 k( 135) = ( 0.0000000 0.0000000 0.1278466), wk = 0.0031546 k( 136) = ( 0.0000000 0.0000000 0.1406313), wk = 0.0031546 k( 137) = ( 0.0000000 0.0000000 0.1534160), wk = 0.0031546 k( 138) = ( 0.0000000 0.0000000 0.1662006), wk = 0.0031546 k( 139) = ( 0.0000000 0.0000000 0.1789853), wk = 0.0031546 k( 140) = ( 0.0000000 0.0000000 0.1917700), wk = 0.0031546 k( 141) = ( 0.0000000 0.0000000 0.2045546), wk = 0.0031546 k( 142) = ( 0.0000000 0.0000000 0.2173393), wk = 0.0031546 k( 143) = ( 0.0000000 0.0000000 0.2301240), wk = 0.0031546 k( 144) = ( 0.0000000 0.0000000 0.2429086), wk = 0.0031546 k( 145) = ( 0.0000000 0.0000000 0.2556933), wk = 0.0031546 k( 146) = ( 0.0000000 0.0000000 0.2684780), wk = 0.0031546 k( 147) = ( 0.0000000 0.0000000 0.2812626), wk = 0.0031546 k( 148) = ( 0.0000000 0.0000000 0.2812626), wk = 0.0031546 k( 149) = ( 0.0113636 0.0065608 0.2812626), wk = 0.0031546 k( 150) = ( 0.0227273 0.0131216 0.2812626), wk = 0.0031546 k( 151) = ( 0.0340909 0.0196824 0.2812626), wk = 0.0031546 k( 152) = ( 0.0454546 0.0262432 0.2812626), wk = 0.0031546 k( 153) = ( 0.0568182 0.0328040 0.2812626), wk = 0.0031546 k( 154) = ( 0.0681818 0.0393648 0.2812626), wk = 0.0031546 k( 155) = ( 0.0795455 0.0459256 0.2812626), wk = 0.0031546 k( 156) = ( 0.0909091 0.0524864 0.2812626), wk = 0.0031546 k( 157) = ( 0.1022727 0.0590472 0.2812626), wk = 0.0031546 k( 158) = ( 0.1136364 0.0656080 0.2812626), wk = 0.0031546 k( 159) = ( 0.1250000 0.0721688 0.2812626), wk = 0.0031546 k( 160) = ( 0.1363636 0.0787296 0.2812626), wk = 0.0031546 k( 161) = ( 0.1477273 0.0852904 0.2812626), wk = 0.0031546 k( 162) = ( 0.1590909 0.0918512 0.2812626), wk = 0.0031546 k( 163) = ( 0.1704546 0.0984120 0.2812626), wk = 0.0031546 k( 164) = ( 0.1818182 0.1049728 0.2812626), wk = 0.0031546 k( 165) = ( 0.1931818 0.1115336 0.2812626), wk = 0.0031546 k( 166) = ( 0.2045454 0.1180944 0.2812626), wk = 0.0031546 k( 167) = ( 0.2159091 0.1246552 0.2812626), wk = 0.0031546 k( 168) = ( 0.2272727 0.1312160 0.2812626), wk = 0.0031546 k( 169) = ( 0.2386364 0.1377768 0.2812626), wk = 0.0031546 k( 170) = ( 0.2500000 0.1443376 0.2812626), wk = 0.0031546 k( 171) = ( 0.2613636 0.1508984 0.2812626), wk = 0.0031546 k( 172) = ( 0.2727273 0.1574592 0.2812626), wk = 0.0031546 k( 173) = ( 0.2840909 0.1640200 0.2812626), wk = 0.0031546 k( 174) = ( 0.2954545 0.1705808 0.2812626), wk = 0.0031546 k( 175) = ( 0.3068182 0.1771416 0.2812626), wk = 0.0031546 k( 176) = ( 0.3181818 0.1837024 0.2812626), wk = 0.0031546 k( 177) = ( 0.3295455 0.1902632 0.2812626), wk = 0.0031546 k( 178) = ( 0.3409091 0.1968240 0.2812626), wk = 0.0031546 k( 179) = ( 0.3522727 0.2033848 0.2812626), wk = 0.0031546 k( 180) = ( 0.3636364 0.2099456 0.2812626), wk = 0.0031546 k( 181) = ( 0.3750000 0.2165064 0.2812626), wk = 0.0031546 k( 182) = ( 0.3863636 0.2230672 0.2812626), wk = 0.0031546 k( 183) = ( 0.3977273 0.2296279 0.2812626), wk = 0.0031546 k( 184) = ( 0.4090909 0.2361887 0.2812626), wk = 0.0031546 k( 185) = ( 0.4204545 0.2427495 0.2812626), wk = 0.0031546 k( 186) = ( 0.4318182 0.2493103 0.2812626), wk = 0.0031546 k( 187) = ( 0.4431818 0.2558711 0.2812626), wk = 0.0031546 k( 188) = ( 0.4545455 0.2624319 0.2812626), wk = 0.0031546 k( 189) = ( 0.4659091 0.2689927 0.2812626), wk = 0.0031546 k( 190) = ( 0.4772727 0.2755535 0.2812626), wk = 0.0031546 k( 191) = ( 0.4886364 0.2821143 0.2812626), wk = 0.0031546 k( 192) = ( 0.5000000 0.2886751 0.2812626), wk = 0.0031546 k( 193) = ( 0.5000000 0.2886751 0.2812626), wk = 0.0031546 k( 194) = ( 0.4935897 0.2997780 0.2812626), wk = 0.0031546 k( 195) = ( 0.4871795 0.3108809 0.2812626), wk = 0.0031546 k( 196) = ( 0.4807692 0.3219838 0.2812626), wk = 0.0031546 k( 197) = ( 0.4743590 0.3330867 0.2812626), wk = 0.0031546 k( 198) = ( 0.4679487 0.3441896 0.2812626), wk = 0.0031546 k( 199) = ( 0.4615385 0.3552925 0.2812626), wk = 0.0031546 k( 200) = ( 0.4551282 0.3663954 0.2812626), wk = 0.0031546 k( 201) = ( 0.4487179 0.3774983 0.2812626), wk = 0.0031546 k( 202) = ( 0.4423077 0.3886011 0.2812626), wk = 0.0031546 k( 203) = ( 0.4358974 0.3997040 0.2812626), wk = 0.0031546 k( 204) = ( 0.4294872 0.4108069 0.2812626), wk = 0.0031546 k( 205) = ( 0.4230769 0.4219098 0.2812626), wk = 0.0031546 k( 206) = ( 0.4166667 0.4330127 0.2812626), wk = 0.0031546 k( 207) = ( 0.4102564 0.4441156 0.2812626), wk = 0.0031546 k( 208) = ( 0.4038462 0.4552185 0.2812626), wk = 0.0031546 k( 209) = ( 0.3974359 0.4663214 0.2812626), wk = 0.0031546 k( 210) = ( 0.3910256 0.4774243 0.2812626), wk = 0.0031546 k( 211) = ( 0.3846154 0.4885271 0.2812626), wk = 0.0031546 k( 212) = ( 0.3782051 0.4996300 0.2812626), wk = 0.0031546 k( 213) = ( 0.3717949 0.5107329 0.2812626), wk = 0.0031546 k( 214) = ( 0.3653846 0.5218358 0.2812626), wk = 0.0031546 k( 215) = ( 0.3589744 0.5329387 0.2812626), wk = 0.0031546 k( 216) = ( 0.3525641 0.5440416 0.2812626), wk = 0.0031546 k( 217) = ( 0.3461538 0.5551445 0.2812626), wk = 0.0031546 k( 218) = ( 0.3397436 0.5662474 0.2812626), wk = 0.0031546 k( 219) = ( 0.3333333 0.5773503 0.2812626), wk = 0.0031546 k( 220) = ( 0.3333333 0.5773503 0.2812626), wk = 0.0031546 k( 221) = ( 0.3267974 0.5660297 0.2812626), wk = 0.0031546 k( 222) = ( 0.3202614 0.5547091 0.2812626), wk = 0.0031546 k( 223) = ( 0.3137255 0.5433885 0.2812626), wk = 0.0031546 k( 224) = ( 0.3071895 0.5320679 0.2812626), wk = 0.0031546 k( 225) = ( 0.3006536 0.5207473 0.2812626), wk = 0.0031546 k( 226) = ( 0.2941177 0.5094267 0.2812626), wk = 0.0031546 k( 227) = ( 0.2875817 0.4981061 0.2812626), wk = 0.0031546 k( 228) = ( 0.2810457 0.4867855 0.2812626), wk = 0.0031546 k( 229) = ( 0.2745098 0.4754649 0.2812626), wk = 0.0031546 k( 230) = ( 0.2679739 0.4641443 0.2812626), wk = 0.0031546 k( 231) = ( 0.2614379 0.4528237 0.2812626), wk = 0.0031546 k( 232) = ( 0.2549020 0.4415031 0.2812626), wk = 0.0031546 k( 233) = ( 0.2483660 0.4301825 0.2812626), wk = 0.0031546 k( 234) = ( 0.2418301 0.4188620 0.2812626), wk = 0.0031546 k( 235) = ( 0.2352941 0.4075414 0.2812626), wk = 0.0031546 k( 236) = ( 0.2287582 0.3962208 0.2812626), wk = 0.0031546 k( 237) = ( 0.2222222 0.3849002 0.2812626), wk = 0.0031546 k( 238) = ( 0.2156863 0.3735796 0.2812626), wk = 0.0031546 k( 239) = ( 0.2091503 0.3622590 0.2812626), wk = 0.0031546 k( 240) = ( 0.2026144 0.3509384 0.2812626), wk = 0.0031546 k( 241) = ( 0.1960784 0.3396178 0.2812626), wk = 0.0031546 k( 242) = ( 0.1895425 0.3282972 0.2812626), wk = 0.0031546 k( 243) = ( 0.1830065 0.3169766 0.2812626), wk = 0.0031546 k( 244) = ( 0.1764706 0.3056560 0.2812626), wk = 0.0031546 k( 245) = ( 0.1699346 0.2943354 0.2812626), wk = 0.0031546 k( 246) = ( 0.1633987 0.2830148 0.2812626), wk = 0.0031546 k( 247) = ( 0.1568627 0.2716943 0.2812626), wk = 0.0031546 k( 248) = ( 0.1503268 0.2603737 0.2812626), wk = 0.0031546 k( 249) = ( 0.1437908 0.2490531 0.2812626), wk = 0.0031546 k( 250) = ( 0.1372549 0.2377325 0.2812626), wk = 0.0031546 k( 251) = ( 0.1307190 0.2264119 0.2812626), wk = 0.0031546 k( 252) = ( 0.1241830 0.2150913 0.2812626), wk = 0.0031546 k( 253) = ( 0.1176471 0.2037707 0.2812626), wk = 0.0031546 k( 254) = ( 0.1111111 0.1924501 0.2812626), wk = 0.0031546 k( 255) = ( 0.1045752 0.1811295 0.2812626), wk = 0.0031546 k( 256) = ( 0.0980392 0.1698089 0.2812626), wk = 0.0031546 k( 257) = ( 0.0915033 0.1584883 0.2812626), wk = 0.0031546 k( 258) = ( 0.0849673 0.1471677 0.2812626), wk = 0.0031546 k( 259) = ( 0.0784314 0.1358471 0.2812626), wk = 0.0031546 k( 260) = ( 0.0718954 0.1245265 0.2812626), wk = 0.0031546 k( 261) = ( 0.0653595 0.1132059 0.2812626), wk = 0.0031546 k( 262) = ( 0.0588235 0.1018853 0.2812626), wk = 0.0031546 k( 263) = ( 0.0522876 0.0905647 0.2812626), wk = 0.0031546 k( 264) = ( 0.0457516 0.0792441 0.2812626), wk = 0.0031546 k( 265) = ( 0.0392157 0.0679236 0.2812626), wk = 0.0031546 k( 266) = ( 0.0326797 0.0566030 0.2812626), wk = 0.0031546 k( 267) = ( 0.0261438 0.0452824 0.2812626), wk = 0.0031546 k( 268) = ( 0.0196078 0.0339618 0.2812626), wk = 0.0031546 k( 269) = ( 0.0130719 0.0226412 0.2812626), wk = 0.0031546 k( 270) = ( 0.0065359 0.0113206 0.2812626), wk = 0.0031546 k( 271) = ( 0.0000000 0.0000000 0.2812626), wk = 0.0031546 k( 272) = ( 0.5000000 0.2886751 0.2812626), wk = 0.0031546 k( 273) = ( 0.5000000 0.2886751 0.2684780), wk = 0.0031546 k( 274) = ( 0.5000000 0.2886751 0.2556933), wk = 0.0031546 k( 275) = ( 0.5000000 0.2886751 0.2429086), wk = 0.0031546 k( 276) = ( 0.5000000 0.2886751 0.2301240), wk = 0.0031546 k( 277) = ( 0.5000000 0.2886751 0.2173393), wk = 0.0031546 k( 278) = ( 0.5000000 0.2886751 0.2045546), wk = 0.0031546 k( 279) = ( 0.5000000 0.2886751 0.1917700), wk = 0.0031546 k( 280) = ( 0.5000000 0.2886751 0.1789853), wk = 0.0031546 k( 281) = ( 0.5000000 0.2886751 0.1662006), wk = 0.0031546 k( 282) = ( 0.5000000 0.2886751 0.1534160), wk = 0.0031546 k( 283) = ( 0.5000000 0.2886751 0.1406313), wk = 0.0031546 k( 284) = ( 0.5000000 0.2886751 0.1278466), wk = 0.0031546 k( 285) = ( 0.5000000 0.2886751 0.1150620), wk = 0.0031546 k( 286) = ( 0.5000000 0.2886751 0.1022773), wk = 0.0031546 k( 287) = ( 0.5000000 0.2886751 0.0894927), wk = 0.0031546 k( 288) = ( 0.5000000 0.2886751 0.0767080), wk = 0.0031546 k( 289) = ( 0.5000000 0.2886751 0.0639233), wk = 0.0031546 k( 290) = ( 0.5000000 0.2886751 0.0511387), wk = 0.0031546 k( 291) = ( 0.5000000 0.2886751 0.0383540), wk = 0.0031546 k( 292) = ( 0.5000000 0.2886751 0.0255693), wk = 0.0031546 k( 293) = ( 0.5000000 0.2886751 0.0127847), 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 0.0127847), wk = 0.0031546 k( 297) = ( 0.3333333 0.5773503 0.0255693), wk = 0.0031546 k( 298) = ( 0.3333333 0.5773503 0.0383540), wk = 0.0031546 k( 299) = ( 0.3333333 0.5773503 0.0511387), wk = 0.0031546 k( 300) = ( 0.3333333 0.5773503 0.0639233), wk = 0.0031546 k( 301) = ( 0.3333333 0.5773503 0.0767080), wk = 0.0031546 k( 302) = ( 0.3333333 0.5773503 0.0894927), wk = 0.0031546 k( 303) = ( 0.3333333 0.5773503 0.1022773), wk = 0.0031546 k( 304) = ( 0.3333333 0.5773503 0.1150620), wk = 0.0031546 k( 305) = ( 0.3333333 0.5773503 0.1278466), wk = 0.0031546 k( 306) = ( 0.3333333 0.5773503 0.1406313), wk = 0.0031546 k( 307) = ( 0.3333333 0.5773503 0.1534160), wk = 0.0031546 k( 308) = ( 0.3333333 0.5773503 0.1662006), wk = 0.0031546 k( 309) = ( 0.3333333 0.5773503 0.1789853), wk = 0.0031546 k( 310) = ( 0.3333333 0.5773503 0.1917700), wk = 0.0031546 k( 311) = ( 0.3333333 0.5773503 0.2045546), wk = 0.0031546 k( 312) = ( 0.3333333 0.5773503 0.2173393), wk = 0.0031546 k( 313) = ( 0.3333333 0.5773503 0.2301240), wk = 0.0031546 k( 314) = ( 0.3333333 0.5773503 0.2429086), wk = 0.0031546 k( 315) = ( 0.3333333 0.5773503 0.2556933), wk = 0.0031546 k( 316) = ( 0.3333333 0.5773503 0.2684780), wk = 0.0031546 k( 317) = ( 0.3333333 0.5773503 0.2812626), 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 0.0512820 -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 0.1538461 -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 0.2954546), 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 0.0512820 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 0.1538461 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 0.2045454), 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: 54667 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 29867 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 212, 32) NL pseudopotentials 0.27 Mb ( 106, 170) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1522) G-vector shells 0.01 Mb ( 730) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 212, 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 : ./SrxAlSix2.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 2.9 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.0 secs Computing kpt #: 5 total cpu time spent up to now is 4.4 secs Computing kpt #: 6 total cpu time spent up to now is 4.8 secs Computing kpt #: 7 total cpu time spent up to now is 5.3 secs Computing kpt #: 8 total cpu time spent up to now is 5.8 secs Computing kpt #: 9 total cpu time spent up to now is 6.3 secs Computing kpt #: 10 total cpu time spent up to now is 6.8 secs Computing kpt #: 11 total cpu time spent up to now is 7.3 secs Computing kpt #: 12 total cpu time spent up to now is 7.8 secs Computing kpt #: 13 total cpu time spent up to now is 8.2 secs Computing kpt #: 14 total cpu time spent up to now is 8.6 secs Computing kpt #: 15 total cpu time spent up to now is 9.0 secs Computing kpt #: 16 total cpu time spent up to now is 9.3 secs Computing kpt #: 17 total cpu time spent up to now is 9.6 secs Computing kpt #: 18 total cpu time spent up to now is 10.0 secs Computing kpt #: 19 total cpu time spent up to now is 10.3 secs Computing kpt #: 20 total cpu time spent up to now is 10.6 secs Computing kpt #: 21 total cpu time spent up to now is 10.9 secs Computing kpt #: 22 total cpu time spent up to now is 11.2 secs Computing kpt #: 23 total cpu time spent up to now is 11.8 secs Computing kpt #: 24 total cpu time spent up to now is 12.0 secs Computing kpt #: 25 total cpu time spent up to now is 12.3 secs Computing kpt #: 26 total cpu time spent up to now is 12.6 secs Computing kpt #: 27 total cpu time spent up to now is 12.8 secs Computing kpt #: 28 total cpu time spent up to now is 13.1 secs Computing kpt #: 29 total cpu time spent up to now is 13.3 secs Computing kpt #: 30 total cpu time spent up to now is 13.5 secs Computing kpt #: 31 total cpu time spent up to now is 13.8 secs Computing kpt #: 32 total cpu time spent up to now is 14.0 secs Computing kpt #: 33 total cpu time spent up to now is 14.3 secs Computing kpt #: 34 total cpu time spent up to now is 14.5 secs Computing kpt #: 35 total cpu time spent up to now is 14.8 secs Computing kpt #: 36 total cpu time spent up to now is 15.0 secs Computing kpt #: 37 total cpu time spent up to now is 15.3 secs Computing kpt #: 38 total cpu time spent up to now is 15.5 secs Computing kpt #: 39 total cpu time spent up to now is 15.8 secs Computing kpt #: 40 total cpu time spent up to now is 16.1 secs Computing kpt #: 41 total cpu time spent up to now is 16.4 secs Computing kpt #: 42 total cpu time spent up to now is 16.7 secs Computing kpt #: 43 total cpu time spent up to now is 17.1 secs Computing kpt #: 44 total cpu time spent up to now is 17.4 secs Computing kpt #: 45 total cpu time spent up to now is 17.7 secs Computing kpt #: 46 total cpu time spent up to now is 18.0 secs Computing kpt #: 47 total cpu time spent up to now is 18.3 secs Computing kpt #: 48 total cpu time spent up to now is 18.7 secs Computing kpt #: 49 total cpu time spent up to now is 19.0 secs Computing kpt #: 50 total cpu time spent up to now is 19.4 secs Computing kpt #: 51 total cpu time spent up to now is 19.7 secs Computing kpt #: 52 total cpu time spent up to now is 20.1 secs Computing kpt #: 53 total cpu time spent up to now is 20.4 secs Computing kpt #: 54 total cpu time spent up to now is 20.8 secs Computing kpt #: 55 total cpu time spent up to now is 21.1 secs Computing kpt #: 56 total cpu time spent up to now is 21.5 secs Computing kpt #: 57 total cpu time spent up to now is 21.8 secs Computing kpt #: 58 total cpu time spent up to now is 22.1 secs Computing kpt #: 59 total cpu time spent up to now is 22.5 secs Computing kpt #: 60 total cpu time spent up to now is 22.8 secs Computing kpt #: 61 total cpu time spent up to now is 23.0 secs Computing kpt #: 62 total cpu time spent up to now is 23.3 secs Computing kpt #: 63 total cpu time spent up to now is 23.5 secs Computing kpt #: 64 total cpu time spent up to now is 23.8 secs Computing kpt #: 65 total cpu time spent up to now is 24.0 secs Computing kpt #: 66 total cpu time spent up to now is 24.3 secs Computing kpt #: 67 total cpu time spent up to now is 24.5 secs Computing kpt #: 68 total cpu time spent up to now is 24.8 secs Computing kpt #: 69 total cpu time spent up to now is 25.0 secs Computing kpt #: 70 total cpu time spent up to now is 25.3 secs Computing kpt #: 71 total cpu time spent up to now is 25.5 secs Computing kpt #: 72 total cpu time spent up to now is 25.9 secs Computing kpt #: 73 total cpu time spent up to now is 26.3 secs Computing kpt #: 74 total cpu time spent up to now is 26.6 secs Computing kpt #: 75 total cpu time spent up to now is 26.9 secs Computing kpt #: 76 total cpu time spent up to now is 27.2 secs Computing kpt #: 77 total cpu time spent up to now is 27.6 secs Computing kpt #: 78 total cpu time spent up to now is 27.9 secs Computing kpt #: 79 total cpu time spent up to now is 28.3 secs Computing kpt #: 80 total cpu time spent up to now is 28.7 secs Computing kpt #: 81 total cpu time spent up to now is 29.1 secs Computing kpt #: 82 total cpu time spent up to now is 29.5 secs Computing kpt #: 83 total cpu time spent up to now is 29.8 secs Computing kpt #: 84 total cpu time spent up to now is 30.1 secs Computing kpt #: 85 total cpu time spent up to now is 30.5 secs Computing kpt #: 86 total cpu time spent up to now is 30.8 secs Computing kpt #: 87 total cpu time spent up to now is 31.1 secs Computing kpt #: 88 total cpu time spent up to now is 31.4 secs Computing kpt #: 89 total cpu time spent up to now is 31.7 secs Computing kpt #: 90 total cpu time spent up to now is 32.0 secs Computing kpt #: 91 total cpu time spent up to now is 32.3 secs Computing kpt #: 92 total cpu time spent up to now is 32.6 secs Computing kpt #: 93 total cpu time spent up to now is 33.0 secs Computing kpt #: 94 total cpu time spent up to now is 33.3 secs Computing kpt #: 95 total cpu time spent up to now is 33.7 secs Computing kpt #: 96 total cpu time spent up to now is 34.0 secs Computing kpt #: 97 total cpu time spent up to now is 34.4 secs Computing kpt #: 98 total cpu time spent up to now is 34.8 secs Computing kpt #: 99 total cpu time spent up to now is 35.2 secs Computing kpt #: 100 total cpu time spent up to now is 35.6 secs Computing kpt #: 101 total cpu time spent up to now is 36.0 secs Computing kpt #: 102 total cpu time spent up to now is 36.4 secs Computing kpt #: 103 total cpu time spent up to now is 36.8 secs Computing kpt #: 104 total cpu time spent up to now is 37.2 secs Computing kpt #: 105 total cpu time spent up to now is 37.6 secs Computing kpt #: 106 total cpu time spent up to now is 38.0 secs Computing kpt #: 107 total cpu time spent up to now is 38.3 secs Computing kpt #: 108 total cpu time spent up to now is 38.7 secs Computing kpt #: 109 total cpu time spent up to now is 39.1 secs Computing kpt #: 110 total cpu time spent up to now is 39.5 secs Computing kpt #: 111 total cpu time spent up to now is 39.9 secs Computing kpt #: 112 total cpu time spent up to now is 40.3 secs Computing kpt #: 113 total cpu time spent up to now is 40.9 secs Computing kpt #: 114 total cpu time spent up to now is 41.4 secs Computing kpt #: 115 total cpu time spent up to now is 42.0 secs Computing kpt #: 116 total cpu time spent up to now is 42.6 secs Computing kpt #: 117 total cpu time spent up to now is 43.1 secs Computing kpt #: 118 total cpu time spent up to now is 43.6 secs Computing kpt #: 119 total cpu time spent up to now is 44.0 secs Computing kpt #: 120 total cpu time spent up to now is 44.4 secs Computing kpt #: 121 total cpu time spent up to now is 44.8 secs Computing kpt #: 122 total cpu time spent up to now is 45.2 secs Computing kpt #: 123 total cpu time spent up to now is 45.5 secs Computing kpt #: 124 total cpu time spent up to now is 45.9 secs Computing kpt #: 125 total cpu time spent up to now is 46.2 secs Computing kpt #: 126 total cpu time spent up to now is 46.6 secs Computing kpt #: 127 total cpu time spent up to now is 47.0 secs Computing kpt #: 128 total cpu time spent up to now is 47.3 secs Computing kpt #: 129 total cpu time spent up to now is 47.7 secs Computing kpt #: 130 total cpu time spent up to now is 48.1 secs Computing kpt #: 131 total cpu time spent up to now is 48.5 secs Computing kpt #: 132 total cpu time spent up to now is 48.8 secs Computing kpt #: 133 total cpu time spent up to now is 49.1 secs Computing kpt #: 134 total cpu time spent up to now is 49.5 secs Computing kpt #: 135 total cpu time spent up to now is 49.8 secs Computing kpt #: 136 total cpu time spent up to now is 50.1 secs Computing kpt #: 137 total cpu time spent up to now is 50.4 secs Computing kpt #: 138 total cpu time spent up to now is 50.7 secs Computing kpt #: 139 total cpu time spent up to now is 50.9 secs Computing kpt #: 140 total cpu time spent up to now is 51.2 secs Computing kpt #: 141 total cpu time spent up to now is 51.5 secs Computing kpt #: 142 total cpu time spent up to now is 51.7 secs Computing kpt #: 143 total cpu time spent up to now is 51.9 secs Computing kpt #: 144 total cpu time spent up to now is 52.2 secs Computing kpt #: 145 total cpu time spent up to now is 52.4 secs Computing kpt #: 146 total cpu time spent up to now is 52.6 secs Computing kpt #: 147 total cpu time spent up to now is 52.9 secs Computing kpt #: 148 total cpu time spent up to now is 53.1 secs Computing kpt #: 149 total cpu time spent up to now is 53.4 secs Computing kpt #: 150 total cpu time spent up to now is 53.6 secs Computing kpt #: 151 total cpu time spent up to now is 53.8 secs Computing kpt #: 152 total cpu time spent up to now is 54.1 secs Computing kpt #: 153 total cpu time spent up to now is 54.3 secs Computing kpt #: 154 total cpu time spent up to now is 54.5 secs Computing kpt #: 155 total cpu time spent up to now is 54.8 secs Computing kpt #: 156 total cpu time spent up to now is 55.2 secs Computing kpt #: 157 total cpu time spent up to now is 55.5 secs Computing kpt #: 158 total cpu time spent up to now is 55.9 secs Computing kpt #: 159 total cpu time spent up to now is 56.2 secs Computing kpt #: 160 total cpu time spent up to now is 56.6 secs Computing kpt #: 161 total cpu time spent up to now is 57.0 secs Computing kpt #: 162 total cpu time spent up to now is 57.3 secs Computing kpt #: 163 total cpu time spent up to now is 57.7 secs Computing kpt #: 164 total cpu time spent up to now is 58.1 secs Computing kpt #: 165 total cpu time spent up to now is 58.5 secs Computing kpt #: 166 total cpu time spent up to now is 58.9 secs Computing kpt #: 167 total cpu time spent up to now is 59.3 secs Computing kpt #: 168 total cpu time spent up to now is 59.7 secs Computing kpt #: 169 total cpu time spent up to now is 60.2 secs Computing kpt #: 170 total cpu time spent up to now is 60.5 secs Computing kpt #: 171 total cpu time spent up to now is 60.8 secs Computing kpt #: 172 total cpu time spent up to now is 61.1 secs Computing kpt #: 173 total cpu time spent up to now is 61.4 secs Computing kpt #: 174 total cpu time spent up to now is 61.6 secs Computing kpt #: 175 total cpu time spent up to now is 61.9 secs Computing kpt #: 176 total cpu time spent up to now is 62.1 secs Computing kpt #: 177 total cpu time spent up to now is 62.3 secs Computing kpt #: 178 total cpu time spent up to now is 62.6 secs Computing kpt #: 179 total cpu time spent up to now is 62.8 secs Computing kpt #: 180 total cpu time spent up to now is 63.1 secs Computing kpt #: 181 total cpu time spent up to now is 63.3 secs Computing kpt #: 182 total cpu time spent up to now is 63.5 secs Computing kpt #: 183 total cpu time spent up to now is 63.8 secs Computing kpt #: 184 total cpu time spent up to now is 64.0 secs Computing kpt #: 185 total cpu time spent up to now is 64.2 secs Computing kpt #: 186 total cpu time spent up to now is 64.5 secs Computing kpt #: 187 total cpu time spent up to now is 64.7 secs Computing kpt #: 188 total cpu time spent up to now is 64.9 secs Computing kpt #: 189 total cpu time spent up to now is 65.1 secs Computing kpt #: 190 total cpu time spent up to now is 65.4 secs Computing kpt #: 191 total cpu time spent up to now is 65.6 secs Computing kpt #: 192 total cpu time spent up to now is 65.8 secs Computing kpt #: 193 total cpu time spent up to now is 66.0 secs Computing kpt #: 194 total cpu time spent up to now is 66.2 secs Computing kpt #: 195 total cpu time spent up to now is 66.5 secs Computing kpt #: 196 total cpu time spent up to now is 66.7 secs Computing kpt #: 197 total cpu time spent up to now is 66.9 secs Computing kpt #: 198 total cpu time spent up to now is 67.2 secs Computing kpt #: 199 total cpu time spent up to now is 67.4 secs Computing kpt #: 200 total cpu time spent up to now is 67.6 secs Computing kpt #: 201 total cpu time spent up to now is 67.9 secs Computing kpt #: 202 total cpu time spent up to now is 68.1 secs Computing kpt #: 203 total cpu time spent up to now is 68.3 secs Computing kpt #: 204 total cpu time spent up to now is 68.6 secs Computing kpt #: 205 total cpu time spent up to now is 68.9 secs Computing kpt #: 206 total cpu time spent up to now is 69.3 secs Computing kpt #: 207 total cpu time spent up to now is 69.7 secs Computing kpt #: 208 total cpu time spent up to now is 70.0 secs Computing kpt #: 209 total cpu time spent up to now is 70.4 secs Computing kpt #: 210 total cpu time spent up to now is 70.7 secs Computing kpt #: 211 total cpu time spent up to now is 71.1 secs Computing kpt #: 212 total cpu time spent up to now is 71.4 secs Computing kpt #: 213 total cpu time spent up to now is 71.8 secs Computing kpt #: 214 total cpu time spent up to now is 72.1 secs Computing kpt #: 215 total cpu time spent up to now is 72.5 secs Computing kpt #: 216 total cpu time spent up to now is 72.9 secs Computing kpt #: 217 total cpu time spent up to now is 73.3 secs Computing kpt #: 218 total cpu time spent up to now is 73.6 secs Computing kpt #: 219 total cpu time spent up to now is 74.0 secs Computing kpt #: 220 total cpu time spent up to now is 74.3 secs Computing kpt #: 221 total cpu time spent up to now is 74.7 secs Computing kpt #: 222 total cpu time spent up to now is 75.0 secs Computing kpt #: 223 total cpu time spent up to now is 75.5 secs Computing kpt #: 224 total cpu time spent up to now is 75.9 secs Computing kpt #: 225 total cpu time spent up to now is 76.3 secs Computing kpt #: 226 total cpu time spent up to now is 77.2 secs Computing kpt #: 227 total cpu time spent up to now is 77.6 secs Computing kpt #: 228 total cpu time spent up to now is 77.9 secs Computing kpt #: 229 total cpu time spent up to now is 78.3 secs Computing kpt #: 230 total cpu time spent up to now is 78.6 secs Computing kpt #: 231 total cpu time spent up to now is 78.9 secs Computing kpt #: 232 total cpu time spent up to now is 79.2 secs Computing kpt #: 233 total cpu time spent up to now is 79.6 secs Computing kpt #: 234 total cpu time spent up to now is 79.9 secs Computing kpt #: 235 total cpu time spent up to now is 80.3 secs Computing kpt #: 236 total cpu time spent up to now is 80.6 secs Computing kpt #: 237 total cpu time spent up to now is 81.0 secs Computing kpt #: 238 total cpu time spent up to now is 81.3 secs Computing kpt #: 239 total cpu time spent up to now is 81.7 secs Computing kpt #: 240 total cpu time spent up to now is 82.0 secs Computing kpt #: 241 total cpu time spent up to now is 82.4 secs Computing kpt #: 242 total cpu time spent up to now is 82.8 secs Computing kpt #: 243 total cpu time spent up to now is 83.1 secs Computing kpt #: 244 total cpu time spent up to now is 83.5 secs Computing kpt #: 245 total cpu time spent up to now is 83.9 secs Computing kpt #: 246 total cpu time spent up to now is 84.4 secs Computing kpt #: 247 total cpu time spent up to now is 84.8 secs Computing kpt #: 248 total cpu time spent up to now is 85.2 secs Computing kpt #: 249 total cpu time spent up to now is 85.6 secs Computing kpt #: 250 total cpu time spent up to now is 85.9 secs Computing kpt #: 251 total cpu time spent up to now is 86.3 secs Computing kpt #: 252 total cpu time spent up to now is 86.7 secs Computing kpt #: 253 total cpu time spent up to now is 87.1 secs Computing kpt #: 254 total cpu time spent up to now is 87.6 secs Computing kpt #: 255 total cpu time spent up to now is 88.1 secs Computing kpt #: 256 total cpu time spent up to now is 88.5 secs Computing kpt #: 257 total cpu time spent up to now is 88.8 secs Computing kpt #: 258 total cpu time spent up to now is 89.2 secs Computing kpt #: 259 total cpu time spent up to now is 89.6 secs Computing kpt #: 260 total cpu time spent up to now is 90.0 secs Computing kpt #: 261 total cpu time spent up to now is 90.3 secs Computing kpt #: 262 total cpu time spent up to now is 90.7 secs Computing kpt #: 263 total cpu time spent up to now is 91.0 secs Computing kpt #: 264 total cpu time spent up to now is 91.3 secs Computing kpt #: 265 total cpu time spent up to now is 91.5 secs Computing kpt #: 266 total cpu time spent up to now is 91.8 secs Computing kpt #: 267 total cpu time spent up to now is 92.0 secs Computing kpt #: 268 total cpu time spent up to now is 92.2 secs Computing kpt #: 269 total cpu time spent up to now is 92.5 secs Computing kpt #: 270 total cpu time spent up to now is 92.7 secs Computing kpt #: 271 total cpu time spent up to now is 92.9 secs Computing kpt #: 272 total cpu time spent up to now is 93.2 secs Computing kpt #: 273 total cpu time spent up to now is 93.4 secs Computing kpt #: 274 total cpu time spent up to now is 93.6 secs Computing kpt #: 275 total cpu time spent up to now is 93.8 secs Computing kpt #: 276 total cpu time spent up to now is 94.1 secs Computing kpt #: 277 total cpu time spent up to now is 94.3 secs Computing kpt #: 278 total cpu time spent up to now is 94.5 secs Computing kpt #: 279 total cpu time spent up to now is 94.7 secs Computing kpt #: 280 total cpu time spent up to now is 95.0 secs Computing kpt #: 281 total cpu time spent up to now is 95.2 secs Computing kpt #: 282 total cpu time spent up to now is 95.5 secs Computing kpt #: 283 total cpu time spent up to now is 95.7 secs Computing kpt #: 284 total cpu time spent up to now is 96.0 secs Computing kpt #: 285 total cpu time spent up to now is 96.2 secs Computing kpt #: 286 total cpu time spent up to now is 96.5 secs Computing kpt #: 287 total cpu time spent up to now is 96.7 secs Computing kpt #: 288 total cpu time spent up to now is 97.0 secs Computing kpt #: 289 total cpu time spent up to now is 97.2 secs Computing kpt #: 290 total cpu time spent up to now is 97.5 secs Computing kpt #: 291 total cpu time spent up to now is 97.8 secs Computing kpt #: 292 total cpu time spent up to now is 98.1 secs Computing kpt #: 293 total cpu time spent up to now is 98.4 secs Computing kpt #: 294 total cpu time spent up to now is 98.8 secs Computing kpt #: 295 total cpu time spent up to now is 99.1 secs Computing kpt #: 296 total cpu time spent up to now is 99.4 secs Computing kpt #: 297 total cpu time spent up to now is 99.8 secs Computing kpt #: 298 total cpu time spent up to now is 100.3 secs Computing kpt #: 299 total cpu time spent up to now is 100.7 secs Computing kpt #: 300 total cpu time spent up to now is 101.1 secs Computing kpt #: 301 total cpu time spent up to now is 101.6 secs Computing kpt #: 302 total cpu time spent up to now is 102.3 secs Computing kpt #: 303 total cpu time spent up to now is 102.8 secs Computing kpt #: 304 total cpu time spent up to now is 103.3 secs Computing kpt #: 305 total cpu time spent up to now is 103.8 secs Computing kpt #: 306 total cpu time spent up to now is 104.2 secs Computing kpt #: 307 total cpu time spent up to now is 104.5 secs Computing kpt #: 308 total cpu time spent up to now is 104.9 secs Computing kpt #: 309 total cpu time spent up to now is 105.3 secs Computing kpt #: 310 total cpu time spent up to now is 105.6 secs Computing kpt #: 311 total cpu time spent up to now is 106.0 secs Computing kpt #: 312 total cpu time spent up to now is 106.4 secs Computing kpt #: 313 total cpu time spent up to now is 106.7 secs Computing kpt #: 314 total cpu time spent up to now is 107.1 secs Computing kpt #: 315 total cpu time spent up to now is 107.4 secs Computing kpt #: 316 total cpu time spent up to now is 107.8 secs Computing kpt #: 317 total cpu time spent up to now is 108.1 secs ethr = 4.17E-08, avg # of iterations = 28.4 total cpu time spent up to now is 108.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -28.1802 -28.1802 -11.0054 -11.0054 -9.9239 -9.9239 -9.7988 -9.7988 -3.2729 -3.2729 -1.2050 -1.2050 2.1109 2.1110 5.7262 5.7262 5.7467 5.7467 7.0043 7.0043 7.1781 7.1781 7.2049 7.2049 7.7080 7.7080 8.0569 8.0569 9.2197 9.2197 9.2323 9.2323 k = 0.0114 0.0066-0.0000 ( 3753 PWs) bands (ev): -28.1801 -28.1801 -11.0054 -11.0054 -9.9240 -9.9240 -9.7991 -9.7991 -3.2715 -3.2715 -1.2042 -1.2042 2.1125 2.1125 5.7145 5.7145 5.7397 5.7397 7.0071 7.0071 7.1680 7.1680 7.1963 7.1963 7.7181 7.7181 8.0588 8.0588 9.2258 9.2258 9.2383 9.2383 k = 0.0227 0.0131-0.0000 ( 3751 PWs) bands (ev): -28.1801 -28.1801 -11.0057 -11.0057 -9.9241 -9.9241 -9.7997 -9.7997 -3.2675 -3.2675 -1.2017 -1.2017 2.1172 2.1172 5.6694 5.6694 5.7306 5.7306 7.0131 7.0131 7.1313 7.1313 7.1789 7.1789 7.7482 7.7482 8.0642 8.0642 9.2430 9.2430 9.2558 9.2558 k = 0.0341 0.0197-0.0000 ( 3749 PWs) bands (ev): -28.1800 -28.1800 -11.0060 -11.0060 -9.9242 -9.9242 -9.8008 -9.8008 -3.2608 -3.2608 -1.1975 -1.1975 2.1251 2.1251 5.5948 5.5948 5.7203 5.7203 7.0127 7.0127 7.0725 7.0725 7.1573 7.1573 7.7977 7.7977 8.0723 8.0723 9.2694 9.2694 9.2822 9.2822 k = 0.0455 0.0262-0.0000 ( 3741 PWs) bands (ev): -28.1799 -28.1799 -11.0065 -11.0065 -9.9244 -9.9244 -9.8023 -9.8023 -3.2514 -3.2514 -1.1917 -1.1917 2.1360 2.1360 5.4984 5.4984 5.7071 5.7071 6.9604 6.9604 7.0393 7.0393 7.1301 7.1301 7.8644 7.8644 8.0827 8.0827 9.3029 9.3029 9.3134 9.3134 k = 0.0568 0.0328-0.0000 ( 3743 PWs) bands (ev): -28.1797 -28.1797 -11.0072 -11.0072 -9.9247 -9.9247 -9.8041 -9.8041 -3.2393 -3.2393 -1.1842 -1.1842 2.1500 2.1500 5.3859 5.3859 5.6907 5.6907 6.8594 6.8594 7.0309 7.0309 7.0975 7.0975 7.9434 7.9434 8.0957 8.0957 9.3376 9.3376 9.3487 9.3487 k = 0.0682 0.0394-0.0000 ( 3755 PWs) bands (ev): -28.1795 -28.1795 -11.0080 -11.0080 -9.9251 -9.9251 -9.8064 -9.8064 -3.2245 -3.2245 -1.1752 -1.1752 2.1671 2.1671 5.2617 5.2617 5.6712 5.6712 6.7420 6.7420 7.0182 7.0182 7.0609 7.0609 8.0236 8.0236 8.1170 8.1170 9.3615 9.3615 9.3923 9.3923 k = 0.0795 0.0459-0.0000 ( 3743 PWs) bands (ev): -28.1793 -28.1793 -11.0089 -11.0089 -9.9255 -9.9255 -9.8090 -9.8090 -3.2071 -3.2071 -1.1644 -1.1644 2.1872 2.1872 5.1291 5.1291 5.6488 5.6488 6.6143 6.6143 6.9957 6.9957 7.0236 7.0236 8.0745 8.0745 8.1708 8.1708 9.3722 9.3722 9.4390 9.4390 k = 0.0909 0.0525-0.0000 ( 3743 PWs) bands (ev): -28.1790 -28.1790 -11.0100 -11.0100 -9.9260 -9.9260 -9.8120 -9.8120 -3.1870 -3.1870 -1.1521 -1.1521 2.2102 2.2102 4.9904 4.9904 5.6237 5.6237 6.4796 6.4796 6.9591 6.9591 6.9909 6.9909 8.0905 8.0905 8.2566 8.2566 9.3717 9.3717 9.4848 9.4849 k = 0.1023 0.0590-0.0000 ( 3747 PWs) bands (ev): -28.1787 -28.1787 -11.0112 -11.0112 -9.9266 -9.9266 -9.8152 -9.8152 -3.1644 -3.1644 -1.1383 -1.1383 2.2362 2.2362 4.8474 4.8474 5.5963 5.5963 6.3400 6.3400 6.9130 6.9130 6.9597 6.9597 8.0933 8.0933 8.3465 8.3465 9.3697 9.3697 9.5270 9.5270 k = 0.1136 0.0656-0.0000 ( 3747 PWs) bands (ev): -28.1784 -28.1784 -11.0125 -11.0125 -9.9273 -9.9273 -9.8187 -9.8187 -3.1391 -3.1391 -1.1228 -1.1228 2.2650 2.2650 4.7015 4.7015 5.5667 5.5667 6.1971 6.1971 6.8627 6.8627 6.9258 6.9258 8.0877 8.0877 8.4304 8.4304 9.3747 9.3747 9.5598 9.5598 k = 0.1250 0.0722-0.0000 ( 3739 PWs) bands (ev): -28.1780 -28.1780 -11.0140 -11.0140 -9.9280 -9.9280 -9.8224 -9.8224 -3.1113 -3.1113 -1.1059 -1.1059 2.2965 2.2965 4.5536 4.5536 5.5353 5.5353 6.0522 6.0522 6.8104 6.8104 6.8884 6.8884 8.0736 8.0736 8.5050 8.5050 9.3887 9.3887 9.5742 9.5742 k = 0.1364 0.0787-0.0000 ( 3743 PWs) bands (ev): -28.1776 -28.1776 -11.0156 -11.0156 -9.9290 -9.9290 -9.8264 -9.8264 -3.0809 -3.0809 -1.0875 -1.0875 2.3307 2.3307 4.4045 4.4045 5.5024 5.5024 5.9061 5.9061 6.7567 6.7567 6.8476 6.8476 8.0506 8.0506 8.5704 8.5704 9.4069 9.4069 9.5800 9.5800 k = 0.1477 0.0853-0.0000 ( 3747 PWs) bands (ev): -28.1772 -28.1772 -11.0173 -11.0173 -9.9300 -9.9300 -9.8304 -9.8304 -3.0480 -3.0480 -1.0677 -1.0677 2.3674 2.3674 4.2549 4.2549 5.4682 5.4682 5.7597 5.7597 6.7024 6.7024 6.8037 6.8037 8.0188 8.0188 8.6285 8.6285 9.4182 9.4182 9.5881 9.5881 k = 0.1591 0.0919-0.0000 ( 3741 PWs) bands (ev): -28.1768 -28.1768 -11.0191 -11.0191 -9.9312 -9.9312 -9.8346 -9.8346 -3.0126 -3.0126 -1.0464 -1.0464 2.4066 2.4066 4.1052 4.1052 5.4330 5.4330 5.6137 5.6137 6.6479 6.6479 6.7569 6.7569 7.9790 7.9790 8.6824 8.6824 9.4132 9.4132 9.6068 9.6068 k = 0.1705 0.0984-0.0000 ( 3731 PWs) bands (ev): -28.1763 -28.1763 -11.0210 -11.0210 -9.9325 -9.9325 -9.8388 -9.8388 -2.9748 -2.9748 -1.0239 -1.0239 2.4481 2.4481 3.9558 3.9558 5.3970 5.3970 5.4685 5.4685 6.5935 6.5935 6.7075 6.7075 7.9324 7.9324 8.7350 8.7350 9.3926 9.3926 9.6346 9.6346 k = 0.1818 0.1050-0.0000 ( 3731 PWs) bands (ev): -28.1759 -28.1759 -11.0231 -11.0231 -9.9340 -9.9340 -9.8430 -9.8430 -2.9345 -2.9345 -1.0001 -1.0001 2.4916 2.4916 3.8073 3.8073 5.3241 5.3241 5.3610 5.3610 6.5395 6.5395 6.6557 6.6557 7.8805 7.8805 8.7882 8.7882 9.3625 9.3625 9.6656 9.6656 k = 0.1932 0.1115-0.0000 ( 3727 PWs) bands (ev): -28.1754 -28.1754 -11.0252 -11.0252 -9.9358 -9.9358 -9.8471 -9.8471 -2.8919 -2.8919 -0.9752 -0.9752 2.5371 2.5371 3.6599 3.6599 5.1822 5.1822 5.3241 5.3241 6.4862 6.4862 6.6016 6.6016 7.8250 7.8250 8.8433 8.8433 9.3277 9.3277 9.6956 9.6956 k = 0.2045 0.1181-0.0000 ( 3731 PWs) bands (ev): -28.1749 -28.1749 -11.0274 -11.0274 -9.9377 -9.9377 -9.8511 -9.8511 -2.8470 -2.8470 -0.9492 -0.9492 2.5841 2.5841 3.5140 3.5140 5.0422 5.0422 5.2873 5.2873 6.4338 6.4338 6.5454 6.5454 7.7671 7.7671 8.9008 8.9008 9.2909 9.2909 9.7227 9.7227 k = 0.2159 0.1247-0.0000 ( 3735 PWs) bands (ev): -28.1744 -28.1744 -11.0297 -11.0297 -9.9399 -9.9399 -9.8550 -9.8550 -2.7997 -2.7997 -0.9222 -0.9222 2.6323 2.6323 3.3702 3.3702 4.9047 4.9047 5.2507 5.2507 6.3825 6.3825 6.4873 6.4873 7.7079 7.7079 8.9611 8.9611 9.2538 9.2538 9.7460 9.7460 k = 0.2273 0.1312-0.0000 ( 3738 PWs) bands (ev): -28.1738 -28.1738 -11.0320 -11.0320 -9.9422 -9.9422 -9.8586 -9.8586 -2.7503 -2.7503 -0.8945 -0.8945 2.6808 2.6808 3.2291 3.2291 4.7703 4.7703 5.2144 5.2144 6.3324 6.3324 6.4275 6.4275 7.6484 7.6484 9.0238 9.0238 9.2174 9.2174 9.7650 9.7650 k = 0.2386 0.1378-0.0000 ( 3738 PWs) bands (ev): -28.1733 -28.1733 -11.0344 -11.0344 -9.9449 -9.9449 -9.8620 -9.8620 -2.6986 -2.6986 -0.8660 -0.8660 2.7279 2.7279 3.0923 3.0923 4.6394 4.6394 5.1787 5.1787 6.2837 6.2837 6.3661 6.3661 7.5893 7.5893 9.0877 9.0877 9.1837 9.1837 9.7794 9.7794 k = 0.2500 0.1443-0.0000 ( 3738 PWs) bands (ev): -28.1728 -28.1728 -11.0369 -11.0369 -9.9477 -9.9477 -9.8652 -9.8652 -2.6449 -2.6449 -0.8370 -0.8370 2.7667 2.7667 2.9665 2.9665 4.5126 4.5126 5.1435 5.1435 6.2363 6.2363 6.3033 6.3033 7.5311 7.5311 9.1305 9.1305 9.1750 9.1750 9.7891 9.7891 k = 0.2614 0.1509-0.0000 ( 3730 PWs) bands (ev): -28.1723 -28.1723 -11.0393 -11.0393 -9.9508 -9.9508 -9.8681 -9.8681 -2.5891 -2.5891 -0.8077 -0.8077 2.7544 2.7544 2.8941 2.8941 4.3908 4.3908 5.1092 5.1092 6.1904 6.1904 6.2394 6.2394 7.4742 7.4742 9.1077 9.1077 9.2357 9.2357 9.7940 9.7940 k = 0.2727 0.1575-0.0000 ( 3732 PWs) bands (ev): -28.1717 -28.1717 -11.0418 -11.0418 -9.9541 -9.9541 -9.8707 -9.8707 -2.5314 -2.5314 -0.7783 -0.7783 2.6527 2.6527 2.9128 2.9128 4.2749 4.2749 5.0758 5.0758 6.1454 6.1454 6.1750 6.1750 7.4190 7.4190 9.0779 9.0779 9.3069 9.3069 9.7944 9.7944 k = 0.2841 0.1640-0.0000 ( 3730 PWs) bands (ev): -28.1712 -28.1712 -11.0443 -11.0443 -9.9575 -9.9575 -9.8730 -9.8730 -2.4719 -2.4719 -0.7492 -0.7492 2.5305 2.5305 2.9526 2.9526 4.1665 4.1665 5.0434 5.0434 6.0975 6.0975 6.1142 6.1142 7.3656 7.3656 9.0491 9.0491 9.3800 9.3800 9.7910 9.7910 k = 0.2955 0.1706-0.0000 ( 3734 PWs) bands (ev): -28.1707 -28.1707 -11.0468 -11.0468 -9.9611 -9.9611 -9.8750 -9.8750 -2.4106 -2.4106 -0.7205 -0.7205 2.4074 2.4074 2.9921 2.9921 4.0675 4.0675 5.0121 5.0121 6.0358 6.0358 6.0681 6.0681 7.3143 7.3143 9.0220 9.0220 9.4528 9.4528 9.7849 9.7849 k = 0.3068 0.1771-0.0000 ( 3730 PWs) bands (ev): -28.1702 -28.1702 -11.0492 -11.0492 -9.9648 -9.9648 -9.8768 -9.8768 -2.3476 -2.3476 -0.6926 -0.6926 2.2868 2.2868 3.0258 3.0258 3.9808 3.9808 4.9821 4.9821 5.9685 5.9685 6.0287 6.0287 7.2652 7.2652 8.9968 8.9968 9.5220 9.5220 9.7794 9.7794 k = 0.3182 0.1837-0.0000 ( 3722 PWs) bands (ev): -28.1697 -28.1697 -11.0516 -11.0516 -9.9684 -9.9684 -9.8783 -9.8783 -2.2832 -2.2832 -0.6660 -0.6660 2.1701 2.1701 3.0489 3.0489 3.9102 3.9102 4.9534 4.9534 5.8998 5.8998 5.9919 5.9919 7.2183 7.2183 8.9734 8.9734 9.5805 9.5805 9.7817 9.7817 k = 0.3295 0.1903-0.0000 ( 3724 PWs) bands (ev): -28.1693 -28.1693 -11.0540 -11.0540 -9.9721 -9.9721 -9.8797 -9.8797 -2.2174 -2.2174 -0.6411 -0.6411 2.0579 2.0579 3.0572 3.0572 3.8599 3.8599 4.9261 4.9261 5.8301 5.8301 5.9574 5.9574 7.1737 7.1737 8.9520 8.9520 9.6147 9.6147 9.8054 9.8054 k = 0.3409 0.1968-0.0000 ( 3724 PWs) bands (ev): -28.1688 -28.1688 -11.0563 -11.0563 -9.9758 -9.9758 -9.8808 -9.8808 -2.1505 -2.1505 -0.6184 -0.6184 1.9510 1.9510 3.0474 3.0474 3.8329 3.8329 4.9003 4.9003 5.7598 5.7598 5.9250 5.9250 7.1316 7.1316 8.9325 8.9325 9.6192 9.6192 9.8563 9.8563 k = 0.3523 0.2034-0.0000 ( 3732 PWs) bands (ev): -28.1684 -28.1684 -11.0585 -11.0585 -9.9794 -9.9794 -9.8818 -9.8818 -2.0827 -2.0827 -0.5984 -0.5984 1.8499 1.8499 3.0192 3.0192 3.8297 3.8297 4.8760 4.8760 5.6890 5.6890 5.8947 5.8947 7.0920 7.0920 8.9147 8.9147 9.6051 9.6051 9.9233 9.9233 k = 0.3636 0.2099-0.0000 ( 3732 PWs) bands (ev): -28.1680 -28.1680 -11.0606 -11.0606 -9.9828 -9.9828 -9.8826 -9.8826 -2.0142 -2.0142 -0.5817 -0.5817 1.7554 1.7554 2.9757 2.9757 3.8475 3.8475 4.8534 4.8534 5.6177 5.6177 5.8666 5.8666 7.0549 7.0549 8.8987 8.8987 9.5826 9.5826 9.9966 9.9966 k = 0.3750 0.2165-0.0000 ( 3724 PWs) bands (ev): -28.1676 -28.1676 -11.0626 -11.0626 -9.9861 -9.9861 -9.8833 -9.8833 -1.9453 -1.9453 -0.5689 -0.5689 1.6679 1.6679 2.9214 2.9214 3.8816 3.8816 4.8323 4.8323 5.5461 5.5461 5.8407 5.8407 7.0204 7.0204 8.8842 8.8842 9.5563 9.5563 10.0713 10.0713 k = 0.3864 0.2231-0.0000 ( 3732 PWs) bands (ev): -28.1672 -28.1672 -11.0645 -11.0645 -9.9892 -9.9892 -9.8839 -9.8839 -1.8765 -1.8765 -0.5605 -0.5605 1.5881 1.5881 2.8611 2.8611 3.9275 3.9275 4.8130 4.8130 5.4743 5.4743 5.8169 5.8169 6.9886 6.9886 8.8713 8.8713 9.5288 9.5288 10.1452 10.1452 k = 0.3977 0.2296-0.0000 ( 3732 PWs) bands (ev): -28.1669 -28.1669 -11.0662 -11.0662 -9.9921 -9.9921 -9.8843 -9.8843 -1.8083 -1.8083 -0.5568 -0.5568 1.5164 1.5164 2.7987 2.7987 3.9816 3.9816 4.7953 4.7953 5.4023 5.4023 5.7953 5.7953 6.9596 6.9596 8.8598 8.8598 9.5013 9.5013 10.2165 10.2165 k = 0.4091 0.2362-0.0000 ( 3734 PWs) bands (ev): -28.1666 -28.1666 -11.0678 -11.0678 -9.9947 -9.9947 -9.8847 -9.8847 -1.7412 -1.7412 -0.5581 -0.5581 1.4532 1.4532 2.7370 2.7370 4.0412 4.0412 4.7795 4.7795 5.3306 5.3306 5.7760 5.7760 6.9334 6.9334 8.8497 8.8497 9.4750 9.4750 10.2842 10.2842 k = 0.4205 0.2427-0.0000 ( 3734 PWs) bands (ev): -28.1663 -28.1663 -11.0692 -11.0692 -9.9971 -9.9971 -9.8850 -9.8850 -1.6760 -1.6760 -0.5644 -0.5644 1.3987 1.3987 2.6781 2.6781 4.1043 4.1043 4.7654 4.7654 5.2592 5.2592 5.7589 5.7589 6.9100 6.9100 8.8408 8.8408 9.4506 9.4506 10.3471 10.3471 k = 0.4318 0.2493-0.0000 ( 3748 PWs) bands (ev): -28.1661 -28.1661 -11.0705 -11.0705 -9.9992 -9.9992 -9.8853 -9.8853 -1.6137 -1.6137 -0.5752 -0.5752 1.3530 1.3530 2.6238 2.6238 4.1693 4.1693 4.7532 4.7532 5.1887 5.1887 5.7441 5.7441 6.8897 6.8897 8.8332 8.8332 9.4286 9.4286 10.4044 10.4044 k = 0.4432 0.2559-0.0000 ( 3740 PWs) bands (ev): -28.1659 -28.1659 -11.0715 -11.0715 -10.0010 -10.0010 -9.8855 -9.8855 -1.5556 -1.5556 -0.5896 -0.5896 1.3157 1.3157 2.5754 2.5754 4.2345 4.2345 4.7428 4.7428 5.1198 5.1198 5.7315 5.7315 6.8723 6.8723 8.8268 8.8268 9.4094 9.4094 10.4553 10.4553 k = 0.4545 0.2624-0.0000 ( 3740 PWs) bands (ev): -28.1657 -28.1657 -11.0724 -11.0724 -10.0024 -10.0024 -9.8857 -9.8857 -1.5034 -1.5034 -0.6063 -0.6063 1.2863 1.2863 2.5342 2.5342 4.2983 4.2983 4.7344 4.7344 5.0537 5.0537 5.7212 5.7212 6.8580 6.8580 8.8215 8.8215 9.3933 9.3933 10.4990 10.4990 k = 0.4659 0.2690-0.0000 ( 3740 PWs) bands (ev): -28.1656 -28.1656 -11.0731 -11.0731 -10.0036 -10.0036 -9.8858 -9.8858 -1.4589 -1.4589 -0.6231 -0.6231 1.2644 1.2644 2.5010 2.5010 4.3580 4.3580 4.7278 4.7278 4.9925 4.9925 5.7132 5.7132 6.8468 6.8468 8.8174 8.8174 9.3806 9.3806 10.5345 10.5345 k = 0.4773 0.2756-0.0000 ( 3734 PWs) bands (ev): -28.1655 -28.1655 -11.0736 -11.0736 -10.0044 -10.0044 -9.8859 -9.8859 -1.4246 -1.4246 -0.6378 -0.6378 1.2494 1.2494 2.4767 2.4767 4.4095 4.4095 4.7231 4.7231 4.9400 4.9400 5.7074 5.7074 6.8388 6.8388 8.8145 8.8145 9.3715 9.3715 10.5609 10.5609 k = 0.4886 0.2821-0.0000 ( 3742 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8859 -9.8859 -1.4028 -1.4028 -0.6479 -0.6479 1.2406 1.2406 2.4618 2.4618 4.4464 4.4464 4.7203 4.7203 4.9026 4.9026 5.7040 5.7040 6.8340 6.8340 8.8127 8.8127 9.3659 9.3659 10.5773 10.5773 k = 0.5000 0.2887-0.0000 ( 3742 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8859 -9.8859 -1.3953 -1.3953 -0.6515 -0.6515 1.2377 1.2377 2.4568 2.4568 4.4601 4.4601 4.7194 4.7194 4.8887 4.8887 5.7028 5.7028 6.8324 6.8324 8.8121 8.8121 9.3641 9.3641 10.5828 10.5828 k = 0.5000 0.2887-0.0000 ( 3742 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8859 -9.8859 -1.3953 -1.3953 -0.6515 -0.6515 1.2377 1.2377 2.4568 2.4568 4.4601 4.4601 4.7194 4.7194 4.8887 4.8887 5.7028 5.7028 6.8324 6.8324 8.8121 8.8121 9.3641 9.3641 10.5828 10.5828 k = 0.4936 0.2998-0.0000 ( 3738 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8861 -9.8861 -1.3942 -1.3942 -0.6511 -0.6511 1.2388 1.2388 2.4560 2.4560 4.4607 4.4607 4.7050 4.7050 4.8908 4.8908 5.6981 5.6981 6.8482 6.8482 8.8129 8.8129 9.3727 9.3727 10.5792 10.5792 k = 0.4872 0.3109-0.0000 ( 3748 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0049 -10.0049 -9.8866 -9.8866 -1.3910 -1.3910 -0.6498 -0.6498 1.2420 1.2420 2.4535 2.4535 4.4626 4.4626 4.6639 4.6639 4.8962 4.8962 5.6840 5.6840 6.8944 6.8944 8.8155 8.8155 9.3982 9.3982 10.5675 10.5675 k = 0.4808 0.3220-0.0000 ( 3756 PWs) bands (ev): -28.1654 -28.1654 -11.0742 -11.0742 -10.0045 -10.0045 -9.8874 -9.8874 -1.3858 -1.3858 -0.6476 -0.6476 1.2474 1.2474 2.4494 2.4494 4.4656 4.4656 4.6009 4.6009 4.9033 4.9033 5.6611 5.6611 6.9679 6.9679 8.8197 8.8197 9.4401 9.4401 10.5449 10.5449 k = 0.4744 0.3331-0.0000 ( 3756 PWs) bands (ev): -28.1653 -28.1653 -11.0742 -11.0742 -10.0041 -10.0041 -9.8885 -9.8885 -1.3784 -1.3784 -0.6446 -0.6446 1.2549 1.2549 2.4435 2.4435 4.4692 4.4692 4.5214 4.5214 4.9114 4.9114 5.6302 5.6302 7.0644 7.0644 8.8256 8.8256 9.4975 9.4975 10.5085 10.5085 k = 0.4679 0.3442-0.0000 ( 3754 PWs) bands (ev): -28.1653 -28.1653 -11.0743 -11.0743 -10.0035 -10.0035 -9.8899 -9.8899 -1.3690 -1.3690 -0.6410 -0.6410 1.2645 1.2645 2.4359 2.4359 4.4246 4.4246 4.4781 4.4781 4.9204 4.9204 5.5924 5.5924 7.1798 7.1798 8.8329 8.8329 9.5692 9.5692 10.4565 10.4565 k = 0.4615 0.3553-0.0000 ( 3754 PWs) bands (ev): -28.1652 -28.1652 -11.0744 -11.0744 -10.0028 -10.0028 -9.8915 -9.8915 -1.3575 -1.3575 -0.6366 -0.6366 1.2762 1.2762 2.4264 2.4264 4.3227 4.3227 4.4842 4.4842 4.9303 4.9303 5.5486 5.5486 7.3103 7.3103 8.8417 8.8417 9.6536 9.6536 10.3898 10.3898 k = 0.4551 0.3664-0.0000 ( 3750 PWs) bands (ev): -28.1651 -28.1651 -11.0746 -11.0746 -10.0020 -10.0020 -9.8935 -9.8935 -1.3440 -1.3440 -0.6318 -0.6318 1.2900 1.2900 2.4151 2.4151 4.2137 4.2137 4.4924 4.4924 4.9412 4.9412 5.5002 5.5002 7.4525 7.4525 8.8518 8.8518 9.7491 9.7491 10.3114 10.3114 k = 0.4487 0.3775-0.0000 ( 3754 PWs) bands (ev): -28.1651 -28.1651 -11.0747 -11.0747 -10.0011 -10.0011 -9.8956 -9.8956 -1.3284 -1.3284 -0.6265 -0.6265 1.3058 1.3058 2.4017 2.4017 4.1007 4.1007 4.5020 4.5020 4.9529 4.9529 5.4484 5.4484 7.6041 7.6041 8.8630 8.8630 9.8530 9.8530 10.2250 10.2250 k = 0.4423 0.3886-0.0000 ( 3752 PWs) bands (ev): -28.1650 -28.1650 -11.0749 -11.0749 -10.0000 -10.0000 -9.8980 -9.8980 -1.3108 -1.3108 -0.6211 -0.6211 1.3235 1.3235 2.3864 2.3864 3.9859 3.9859 4.5129 4.5129 4.9653 4.9653 5.3944 5.3944 7.7629 7.7629 8.8749 8.8749 9.9617 9.9617 10.1344 10.1344 k = 0.4359 0.3997-0.0000 ( 3744 PWs) bands (ev): -28.1649 -28.1649 -11.0751 -11.0751 -9.9989 -9.9989 -9.9006 -9.9006 -1.2913 -1.2913 -0.6156 -0.6156 1.3431 1.3431 2.3689 2.3689 3.8707 3.8707 4.5252 4.5252 4.9781 4.9781 5.3391 5.3391 7.9273 7.9273 8.8873 8.8873 10.0385 10.0385 10.0726 10.0726 k = 0.4295 0.4108-0.0000 ( 3736 PWs) bands (ev): -28.1648 -28.1648 -11.0753 -11.0753 -9.9977 -9.9977 -9.9033 -9.9033 -1.2699 -1.2699 -0.6103 -0.6103 1.3646 1.3646 2.3493 2.3493 3.7567 3.7567 4.5387 4.5387 4.9911 4.9911 5.2837 5.2837 8.0960 8.0960 8.8996 8.8996 9.9495 9.9495 10.1628 10.1628 k = 0.4231 0.4219-0.0000 ( 3732 PWs) bands (ev): -28.1647 -28.1647 -11.0756 -11.0756 -9.9964 -9.9964 -9.9062 -9.9062 -1.2465 -1.2465 -0.6055 -0.6055 1.3878 1.3878 2.3274 2.3274 3.6450 3.6450 4.5535 4.5535 5.0039 5.0039 5.2290 5.2290 8.2677 8.2677 8.9111 8.9111 9.8616 9.8616 10.2186 10.2186 k = 0.4167 0.4330-0.0000 ( 3734 PWs) bands (ev): -28.1646 -28.1646 -11.0758 -11.0758 -9.9951 -9.9951 -9.9091 -9.9091 -1.2214 -1.2214 -0.6013 -0.6013 1.4127 1.4127 2.3032 2.3032 3.5364 3.5364 4.5696 4.5696 5.0163 5.0163 5.1759 5.1759 8.4414 8.4414 8.9211 8.9211 9.7791 9.7791 10.2260 10.2260 k = 0.4103 0.4441-0.0000 ( 3740 PWs) bands (ev): -28.1644 -28.1644 -11.0761 -11.0761 -9.9937 -9.9937 -9.9121 -9.9121 -1.1945 -1.1945 -0.5982 -0.5982 1.4391 1.4391 2.2768 2.2768 3.4320 3.4320 4.5869 4.5869 5.0277 5.0277 5.1250 5.1250 8.6162 8.6162 8.9282 8.9282 9.7046 9.7046 10.1998 10.1998 k = 0.4038 0.4552-0.0000 ( 3736 PWs) bands (ev): -28.1643 -28.1643 -11.0763 -11.0763 -9.9923 -9.9923 -9.9152 -9.9152 -1.1658 -1.1658 -0.5964 -0.5964 1.4670 1.4670 2.2482 2.2482 3.3326 3.3326 4.6054 4.6054 5.0374 5.0374 5.0775 5.0775 8.7910 8.7910 8.9311 8.9311 9.6407 9.6407 10.1578 10.1578 k = 0.3974 0.4663-0.0000 ( 3740 PWs) bands (ev): -28.1642 -28.1642 -11.0766 -11.0766 -9.9908 -9.9908 -9.9182 -9.9182 -1.1356 -1.1356 -0.5964 -0.5964 1.4962 1.4962 2.2174 2.2174 3.2389 3.2389 4.6250 4.6250 5.0294 5.0294 5.0493 5.0493 8.9282 8.9282 8.9647 8.9647 9.5901 9.5901 10.1091 10.1091 k = 0.3910 0.4774-0.0000 ( 3740 PWs) bands (ev): -28.1641 -28.1641 -11.0769 -11.0769 -9.9894 -9.9894 -9.9211 -9.9211 -1.1038 -1.1038 -0.5984 -0.5984 1.5267 1.5267 2.1845 2.1845 3.1516 3.1516 4.6456 4.6456 4.9901 4.9901 5.0541 5.0541 8.9190 8.9190 9.1343 9.1343 9.5562 9.5562 10.0581 10.0581 k = 0.3846 0.4885-0.0000 ( 3740 PWs) bands (ev): -28.1640 -28.1640 -11.0771 -11.0771 -9.9881 -9.9881 -9.9239 -9.9239 -1.0706 -1.0706 -0.6030 -0.6030 1.5582 1.5582 2.1497 2.1497 3.0717 3.0717 4.6670 4.6670 4.9539 4.9539 5.0578 5.0578 8.9029 8.9029 9.2936 9.2936 9.5458 9.5458 10.0067 10.0067 k = 0.3782 0.4996-0.0000 ( 3732 PWs) bands (ev): -28.1639 -28.1639 -11.0774 -11.0774 -9.9868 -9.9868 -9.9265 -9.9265 -1.0361 -1.0361 -0.6104 -0.6104 1.5906 1.5906 2.1133 2.1133 2.9996 2.9996 4.6887 4.6887 4.9225 4.9225 5.0586 5.0586 8.8811 8.8811 9.4153 9.4153 9.5849 9.5849 9.9561 9.9561 k = 0.3718 0.5107-0.0000 ( 3736 PWs) bands (ev): -28.1638 -28.1638 -11.0777 -11.0777 -9.9856 -9.9856 -9.9289 -9.9289 -1.0004 -1.0004 -0.6211 -0.6211 1.6238 1.6238 2.0753 2.0753 2.9360 2.9360 4.7101 4.7101 4.8970 4.8970 5.0559 5.0559 8.8557 8.8557 9.4668 9.4668 9.7032 9.7032 9.9069 9.9069 k = 0.3654 0.5218-0.0000 ( 3742 PWs) bands (ev): -28.1638 -28.1638 -11.0779 -11.0779 -9.9845 -9.9845 -9.9311 -9.9311 -0.9636 -0.9636 -0.6354 -0.6354 1.6576 1.6576 2.0362 2.0362 2.8816 2.8816 4.7296 4.7296 4.8789 4.8789 5.0495 5.0495 8.8295 8.8295 9.4925 9.4925 9.8454 9.8454 9.8673 9.8673 k = 0.3590 0.5329-0.0000 ( 3738 PWs) bands (ev): -28.1637 -28.1637 -11.0781 -11.0781 -9.9836 -9.9836 -9.9329 -9.9329 -0.9261 -0.9261 -0.6538 -0.6538 1.6921 1.6921 1.9963 1.9963 2.8368 2.8368 4.7449 4.7449 4.8706 4.8706 5.0389 5.0389 8.8047 8.8047 9.5176 9.5176 9.8121 9.8121 10.0084 10.0084 k = 0.3526 0.5440-0.0000 ( 3730 PWs) bands (ev): -28.1636 -28.1636 -11.0783 -11.0783 -9.9829 -9.9829 -9.9343 -9.9343 -0.8878 -0.8878 -0.6763 -0.6763 1.7272 1.7272 1.9559 1.9559 2.8019 2.8019 4.7536 4.7536 4.8745 4.8745 5.0240 5.0240 8.7833 8.7833 9.5459 9.5459 9.7684 9.7684 10.1571 10.1571 k = 0.3462 0.5551-0.0000 ( 3726 PWs) bands (ev): -28.1636 -28.1636 -11.0784 -11.0784 -9.9823 -9.9823 -9.9354 -9.9354 -0.8491 -0.8491 -0.7034 -0.7034 1.7629 1.7629 1.9156 1.9156 2.7770 2.7770 4.7560 4.7560 4.8897 4.8897 5.0048 5.0048 8.7670 8.7670 9.5775 9.5775 9.7266 9.7266 10.2952 10.2952 k = 0.3397 0.5662-0.0000 ( 3720 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9821 -9.9821 -9.9360 -9.9360 -0.8104 -0.8104 -0.7349 -0.7349 1.7993 1.7993 1.8758 1.8758 2.7623 2.7623 4.7555 4.7555 4.9119 4.9119 4.9824 4.9824 8.7567 8.7567 9.6119 9.6119 9.6867 9.6867 10.4121 10.4121 k = 0.3333 0.5774-0.0000 ( 3720 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9820 -9.9820 -9.9362 -9.9362 -0.7754 -0.7754 -0.7674 -0.7674 1.8346 1.8346 1.8393 1.8393 2.7575 2.7575 4.7549 4.7549 4.9284 4.9284 4.9662 4.9662 8.7532 8.7532 9.6441 9.6441 9.6528 9.6528 10.4788 10.4789 k = 0.3333 0.5774-0.0000 ( 3720 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9820 -9.9820 -9.9362 -9.9362 -0.7754 -0.7754 -0.7674 -0.7674 1.8346 1.8346 1.8393 1.8393 2.7575 2.7575 4.7549 4.7549 4.9284 4.9284 4.9662 4.9662 8.7532 8.7532 9.6441 9.6441 9.6528 9.6528 10.4788 10.4789 k = 0.3268 0.5660-0.0000 ( 3724 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9820 -9.9820 -9.9360 -9.9360 -0.8133 -0.8133 -0.7322 -0.7322 1.7989 1.7989 1.8766 1.8766 2.7623 2.7623 4.7558 4.7558 4.9075 4.9075 4.9864 4.9864 8.7569 8.7569 9.6114 9.6114 9.6869 9.6869 10.4408 10.4408 k = 0.3203 0.5547-0.0000 ( 3722 PWs) bands (ev): -28.1636 -28.1636 -11.0784 -11.0784 -9.9823 -9.9823 -9.9354 -9.9354 -0.8595 -0.8595 -0.6940 -0.6940 1.7633 1.7633 1.9180 1.9180 2.7765 2.7765 4.7590 4.7590 4.8705 4.8705 5.0211 5.0211 8.7683 8.7683 9.5765 9.5765 9.7249 9.7249 10.3961 10.3961 k = 0.3137 0.5434-0.0000 ( 3730 PWs) bands (ev): -28.1637 -28.1637 -11.0782 -11.0782 -9.9825 -9.9825 -9.9345 -9.9345 -0.9102 -0.9102 -0.6571 -0.6571 1.7305 1.7305 1.9616 1.9616 2.7992 2.7992 4.7637 4.7637 4.8287 4.8287 5.0598 5.0598 8.7873 8.7873 9.5433 9.5433 9.7614 9.7614 10.3522 10.3522 k = 0.3072 0.5321-0.0000 ( 3736 PWs) bands (ev): -28.1637 -28.1637 -11.0779 -11.0779 -9.9829 -9.9829 -9.9333 -9.9333 -0.9649 -0.9649 -0.6219 -0.6219 1.7014 1.7014 2.0077 2.0077 2.8297 2.8297 4.7607 4.7607 4.7930 4.7930 5.1010 5.1010 8.8137 8.8137 9.5116 9.5116 9.7937 9.7937 10.3068 10.3068 k = 0.3007 0.5207-0.0000 ( 3736 PWs) bands (ev): -28.1638 -28.1638 -11.0775 -11.0775 -9.9831 -9.9831 -9.9319 -9.9319 -1.0234 -1.0234 -0.5889 -0.5889 1.6766 1.6766 2.0568 2.0568 2.8671 2.8671 4.7201 4.7201 4.7940 4.7940 5.1443 5.1443 8.8473 8.8473 9.4813 9.4813 9.8175 9.8175 10.2462 10.2462 k = 0.2941 0.5094-0.0000 ( 3736 PWs) bands (ev): -28.1639 -28.1639 -11.0770 -11.0770 -9.9833 -9.9833 -9.9302 -9.9302 -1.0851 -1.0851 -0.5586 -0.5586 1.6568 1.6568 2.1091 2.1091 2.9106 2.9106 4.6665 4.6665 4.8078 4.8078 5.1896 5.1896 8.8875 8.8875 9.4522 9.4522 9.8253 9.8253 10.1912 10.1912 k = 0.2876 0.4981-0.0000 ( 3740 PWs) bands (ev): -28.1641 -28.1641 -11.0765 -11.0765 -9.9834 -9.9834 -9.9284 -9.9284 -1.1497 -1.1497 -0.5316 -0.5316 1.6427 1.6427 2.1649 2.1649 2.9595 2.9595 4.6090 4.6090 4.8256 4.8256 5.2366 5.2366 8.9340 8.9340 9.4240 9.4240 9.8081 9.8081 10.1594 10.1594 k = 0.2810 0.4868-0.0000 ( 3744 PWs) bands (ev): -28.1643 -28.1643 -11.0758 -11.0758 -9.9833 -9.9833 -9.9265 -9.9265 -1.2168 -1.2168 -0.5082 -0.5082 1.6350 1.6350 2.2241 2.2241 3.0129 3.0129 4.5492 4.5492 4.8465 4.8465 5.2854 5.2854 8.9863 8.9863 9.3967 9.3967 9.7639 9.7639 10.1514 10.1514 k = 0.2745 0.4755-0.0000 ( 3748 PWs) bands (ev): -28.1645 -28.1645 -11.0749 -11.0749 -9.9831 -9.9831 -9.9245 -9.9245 -1.2860 -1.2860 -0.4890 -0.4890 1.6343 1.6343 2.2867 2.2867 3.0701 3.0701 4.4880 4.4880 4.8703 4.8703 5.3359 5.3359 9.0437 9.0437 9.3699 9.3699 9.7005 9.7005 10.1264 10.1264 k = 0.2680 0.4641-0.0000 ( 3744 PWs) bands (ev): -28.1647 -28.1647 -11.0740 -11.0740 -9.9826 -9.9826 -9.9224 -9.9224 -1.3567 -1.3567 -0.4743 -0.4743 1.6411 1.6411 2.3528 2.3528 3.1303 3.1303 4.4262 4.4262 4.8969 4.8969 5.3880 5.3880 9.1056 9.1056 9.3435 9.3435 9.6268 9.6268 10.0944 10.0944 k = 0.2614 0.4528-0.0000 ( 3736 PWs) bands (ev): -28.1649 -28.1649 -11.0729 -11.0729 -9.9820 -9.9820 -9.9202 -9.9202 -1.4288 -1.4288 -0.4643 -0.4643 1.6557 1.6557 2.4220 2.4220 3.1928 3.1928 4.3648 4.3648 4.9260 4.9260 5.4416 5.4416 9.1712 9.1712 9.3174 9.3174 9.5487 9.5487 10.0633 10.0633 k = 0.2549 0.4415-0.0000 ( 3740 PWs) bands (ev): -28.1652 -28.1652 -11.0717 -11.0717 -9.9811 -9.9811 -9.9180 -9.9180 -1.5017 -1.5017 -0.4591 -0.4591 1.6783 1.6783 2.4942 2.4942 3.2565 3.2565 4.3051 4.3051 4.9577 4.9577 5.4967 5.4967 9.2393 9.2393 9.2915 9.2915 9.4695 9.4695 10.0335 10.0335 k = 0.2484 0.4302-0.0000 ( 3732 PWs) bands (ev): -28.1655 -28.1655 -11.0704 -11.0704 -9.9800 -9.9800 -9.9157 -9.9157 -1.5752 -1.5752 -0.4588 -0.4588 1.7092 1.7092 2.5687 2.5687 3.3205 3.3205 4.2484 4.2484 4.9919 4.9919 5.5533 5.5533 9.2646 9.2646 9.3070 9.3070 9.3940 9.3940 10.0048 10.0048 k = 0.2418 0.4189-0.0000 ( 3736 PWs) bands (ev): -28.1658 -28.1658 -11.0689 -11.0689 -9.9787 -9.9787 -9.9134 -9.9134 -1.6490 -1.6490 -0.4631 -0.4631 1.7481 1.7481 2.6451 2.6451 3.3831 3.3831 4.1969 4.1969 5.0285 5.0285 5.6112 5.6112 9.2385 9.2385 9.3008 9.3008 9.3941 9.3941 9.9771 9.9771 k = 0.2353 0.4075-0.0000 ( 3742 PWs) bands (ev): -28.1662 -28.1662 -11.0673 -11.0673 -9.9772 -9.9772 -9.9110 -9.9110 -1.7228 -1.7228 -0.4719 -0.4719 1.7950 1.7950 2.7224 2.7224 3.4425 3.4425 4.1533 4.1533 5.0674 5.0674 5.6703 5.6703 9.2118 9.2118 9.2276 9.2276 9.4636 9.4636 9.9503 9.9503 k = 0.2288 0.3962-0.0000 ( 3738 PWs) bands (ev): -28.1665 -28.1665 -11.0657 -11.0657 -9.9755 -9.9755 -9.9086 -9.9086 -1.7963 -1.7963 -0.4847 -0.4847 1.8496 1.8496 2.7992 2.7992 3.4962 3.4962 4.1213 4.1213 5.1087 5.1087 5.7307 5.7307 9.1523 9.1523 9.1858 9.1858 9.5356 9.5356 9.9241 9.9241 k = 0.2222 0.3849-0.0000 ( 3746 PWs) bands (ev): -28.1669 -28.1669 -11.0638 -11.0638 -9.9736 -9.9736 -9.9062 -9.9062 -1.8693 -1.8693 -0.5013 -0.5013 1.9115 1.9115 2.8736 2.8736 3.5417 3.5417 4.1054 4.1054 5.1522 5.1522 5.7921 5.7921 9.0793 9.0793 9.1591 9.1591 9.6057 9.6057 9.8984 9.8984 k = 0.2157 0.3736-0.0000 ( 3746 PWs) bands (ev): -28.1673 -28.1673 -11.0619 -11.0619 -9.9715 -9.9715 -9.9036 -9.9036 -1.9416 -1.9416 -0.5210 -0.5210 1.9804 1.9804 2.9425 2.9425 3.5783 3.5783 4.1092 4.1092 5.1980 5.1980 5.8545 5.8545 9.0085 9.0085 9.1324 9.1324 9.6715 9.6715 9.8730 9.8730 k = 0.2092 0.3623-0.0000 ( 3742 PWs) bands (ev): -28.1678 -28.1678 -11.0599 -11.0599 -9.9693 -9.9693 -9.9011 -9.9011 -2.0130 -2.0130 -0.5436 -0.5436 2.0558 2.0558 3.0014 3.0014 3.6089 3.6089 4.1339 4.1339 5.2459 5.2459 5.9177 5.9177 8.9403 8.9403 9.1059 9.1059 9.7304 9.7304 9.8477 9.8477 k = 0.2026 0.3509-0.0000 ( 3738 PWs) bands (ev): -28.1682 -28.1682 -11.0578 -11.0578 -9.9669 -9.9669 -9.8984 -9.8984 -2.0834 -2.0834 -0.5684 -0.5684 2.1373 2.1373 3.0449 3.0449 3.6414 3.6414 4.1772 4.1772 5.2961 5.2961 5.9816 5.9816 8.8748 8.8748 9.0797 9.0797 9.7787 9.7787 9.8228 9.8228 k = 0.1961 0.3396-0.0000 ( 3736 PWs) bands (ev): -28.1687 -28.1687 -11.0556 -11.0556 -9.9644 -9.9644 -9.8956 -9.8956 -2.1526 -2.1526 -0.5952 -0.5952 2.2246 2.2246 3.0683 3.0683 3.6845 3.6845 4.2348 4.2348 5.3483 5.3483 6.0460 6.0460 8.8122 8.8122 9.0540 9.0540 9.7934 9.7934 9.8179 9.8179 k = 0.1895 0.3283-0.0000 ( 3732 PWs) bands (ev): -28.1692 -28.1692 -11.0533 -11.0533 -9.9619 -9.9619 -9.8928 -9.8928 -2.2205 -2.2205 -0.6234 -0.6234 2.3172 2.3172 3.0703 3.0703 3.7435 3.7435 4.3026 4.3026 5.4027 5.4027 6.1107 6.1107 8.7526 8.7526 9.0290 9.0290 9.7685 9.7685 9.8361 9.8361 k = 0.1830 0.3170-0.0000 ( 3734 PWs) bands (ev): -28.1697 -28.1697 -11.0510 -11.0510 -9.9593 -9.9593 -9.8898 -9.8898 -2.2869 -2.2869 -0.6528 -0.6528 2.4148 2.4148 3.0538 3.0538 3.8185 3.8185 4.3772 4.3772 5.4591 5.4591 6.1756 6.1756 8.6961 8.6961 9.0049 9.0049 9.7417 9.7417 9.8383 9.8383 k = 0.1765 0.3057-0.0000 ( 3726 PWs) bands (ev): -28.1702 -28.1702 -11.0487 -11.0487 -9.9567 -9.9567 -9.8867 -9.8867 -2.3517 -2.3517 -0.6830 -0.6830 2.5171 2.5171 3.0235 3.0235 3.9069 3.9069 4.4565 4.4565 5.5175 5.5175 6.2403 6.2403 8.6428 8.6428 8.9818 8.9818 9.7142 9.7142 9.8241 9.8241 k = 0.1699 0.2943-0.0000 ( 3730 PWs) bands (ev): -28.1707 -28.1707 -11.0462 -11.0462 -9.9541 -9.9541 -9.8834 -9.8834 -2.4148 -2.4148 -0.7136 -0.7136 2.6237 2.6237 2.9839 2.9839 4.0054 4.0054 4.5389 4.5389 5.5779 5.5779 6.3047 6.3047 8.5927 8.5927 8.9598 8.9598 9.6860 9.6860 9.7955 9.7955 k = 0.1634 0.2830-0.0000 ( 3735 PWs) bands (ev): -28.1712 -28.1712 -11.0438 -11.0438 -9.9515 -9.9515 -9.8800 -9.8800 -2.4762 -2.4762 -0.7445 -0.7445 2.7343 2.7343 2.9384 2.9384 4.1114 4.1114 4.6235 4.6235 5.6402 5.6402 6.3685 6.3685 8.5459 8.5459 8.9392 8.9392 9.6573 9.6573 9.7560 9.7560 k = 0.1569 0.2717-0.0000 ( 3741 PWs) bands (ev): -28.1717 -28.1717 -11.0414 -11.0414 -9.9491 -9.9491 -9.8765 -9.8765 -2.5357 -2.5357 -0.7754 -0.7754 2.8482 2.8482 2.8897 2.8897 4.2229 4.2229 4.7094 4.7094 5.7043 5.7043 6.4313 6.4313 8.5025 8.5025 8.9199 8.9199 9.6281 9.6281 9.7091 9.7091 k = 0.1503 0.2604-0.0000 ( 3741 PWs) bands (ev): -28.1723 -28.1723 -11.0389 -11.0389 -9.9466 -9.9466 -9.8728 -9.8728 -2.5933 -2.5933 -0.8060 -0.8060 2.8377 2.8377 2.9672 2.9672 4.3384 4.3384 4.7963 4.7963 5.7702 5.7702 6.4929 6.4929 8.4623 8.4623 8.9019 8.9019 9.5988 9.5988 9.6581 9.6581 k = 0.1438 0.2491-0.0000 ( 3743 PWs) bands (ev): -28.1728 -28.1728 -11.0365 -11.0365 -9.9443 -9.9443 -9.8689 -9.8689 -2.6489 -2.6489 -0.8363 -0.8363 2.7858 2.7858 3.0885 3.0885 4.4566 4.4566 4.8840 4.8840 5.8377 5.8377 6.5530 6.5530 8.4255 8.4255 8.8849 8.8849 9.5696 9.5696 9.6060 9.6060 k = 0.1373 0.2377-0.0000 ( 3739 PWs) bands (ev): -28.1733 -28.1733 -11.0341 -11.0341 -9.9422 -9.9422 -9.8649 -9.8649 -2.7024 -2.7024 -0.8659 -0.8659 2.7339 2.7339 3.2131 3.2131 4.5764 4.5764 4.9725 4.9725 5.9069 5.9069 6.6112 6.6112 8.3918 8.3918 8.8687 8.8687 9.5403 9.5403 9.5553 9.5553 k = 0.1307 0.2264-0.0000 ( 3739 PWs) bands (ev): -28.1739 -28.1739 -11.0318 -11.0318 -9.9401 -9.9401 -9.8608 -9.8608 -2.7538 -2.7538 -0.8949 -0.8949 2.6824 2.6824 3.3406 3.3406 4.6962 4.6962 5.0624 5.0624 5.9776 5.9776 6.6671 6.6671 8.3611 8.3611 8.8526 8.8526 9.5029 9.5029 9.5162 9.5162 k = 0.1242 0.2151-0.0000 ( 3743 PWs) bands (ev): -28.1744 -28.1744 -11.0295 -11.0295 -9.9382 -9.9382 -9.8565 -9.8565 -2.8030 -2.8030 -0.9230 -0.9230 2.6320 2.6320 3.4708 3.4708 4.8142 4.8142 5.1544 5.1544 6.0495 6.0495 6.7205 6.7205 8.3333 8.3333 8.8357 8.8357 9.4584 9.4584 9.4899 9.4899 k = 0.1176 0.2038-0.0000 ( 3739 PWs) bands (ev): -28.1749 -28.1749 -11.0272 -11.0272 -9.9365 -9.9365 -9.8522 -9.8522 -2.8499 -2.8499 -0.9501 -0.9501 2.5829 2.5829 3.6035 3.6035 4.9283 4.9283 5.2503 5.2503 6.1227 6.1227 6.7710 6.7710 8.3081 8.3081 8.8168 8.8168 9.4176 9.4176 9.4674 9.4674 k = 0.1111 0.1925-0.0000 ( 3731 PWs) bands (ev): -28.1754 -28.1754 -11.0250 -11.0250 -9.9349 -9.9349 -9.8478 -9.8478 -2.8946 -2.8946 -0.9762 -0.9762 2.5354 2.5354 3.7385 3.7385 5.0357 5.0357 5.3517 5.3517 6.1969 6.1969 6.8184 6.8184 8.2853 8.2853 8.7943 8.7943 9.3821 9.3821 9.4490 9.4490 k = 0.1046 0.1811-0.0000 ( 3731 PWs) bands (ev): -28.1759 -28.1759 -11.0229 -11.0229 -9.9334 -9.9334 -9.8434 -9.8434 -2.9370 -2.9370 -1.0012 -1.0012 2.4898 2.4898 3.8756 3.8756 5.1342 5.1342 5.4605 5.4605 6.2718 6.2718 6.8624 6.8624 8.2644 8.2644 8.7666 8.7666 9.3527 9.3527 9.4359 9.4359 k = 0.0980 0.1698-0.0000 ( 3739 PWs) bands (ev): -28.1763 -28.1763 -11.0209 -11.0209 -9.9321 -9.9321 -9.8390 -9.8390 -2.9770 -2.9770 -1.0249 -1.0249 2.4462 2.4462 4.0144 4.0144 5.2224 5.2224 5.5773 5.5773 6.3473 6.3473 6.9028 6.9028 8.2452 8.2452 8.7317 8.7317 9.3297 9.3297 9.4291 9.4291 k = 0.0915 0.1585-0.0000 ( 3739 PWs) bands (ev): -28.1768 -28.1768 -11.0190 -11.0190 -9.9309 -9.9309 -9.8347 -9.8347 -3.0145 -3.0145 -1.0474 -1.0474 2.4048 2.4048 4.1547 4.1547 5.3005 5.3005 5.7013 5.7013 6.4230 6.4230 6.9395 6.9395 8.2273 8.2273 8.6881 8.6881 9.3136 9.3136 9.4291 9.4291 k = 0.0850 0.1472-0.0000 ( 3743 PWs) bands (ev): -28.1772 -28.1772 -11.0172 -11.0172 -9.9298 -9.9298 -9.8304 -9.8304 -3.0497 -3.0497 -1.0685 -1.0685 2.3658 2.3658 4.2962 4.2962 5.3695 5.3695 5.8309 5.8309 6.4985 6.4985 6.9725 6.9725 8.2104 8.2104 8.6347 8.6347 9.3043 9.3043 9.4361 9.4361 k = 0.0784 0.1358-0.0000 ( 3737 PWs) bands (ev): -28.1776 -28.1776 -11.0155 -11.0155 -9.9288 -9.9288 -9.8263 -9.8263 -3.0823 -3.0823 -1.0883 -1.0883 2.3292 2.3292 4.4385 4.4385 5.4303 5.4303 5.9644 5.9644 6.5734 6.5734 7.0016 7.0016 8.1941 8.1941 8.5711 8.5711 9.3015 9.3015 9.4493 9.4493 k = 0.0719 0.1245-0.0000 ( 3733 PWs) bands (ev): -28.1780 -28.1780 -11.0139 -11.0139 -9.9280 -9.9280 -9.8224 -9.8224 -3.1125 -3.1125 -1.1066 -1.1066 2.2952 2.2952 4.5809 4.5809 5.4841 5.4841 6.1002 6.1002 6.6470 6.6470 7.0270 7.0270 8.1784 8.1784 8.4975 8.4975 9.3044 9.3044 9.4672 9.4672 k = 0.0654 0.1132-0.0000 ( 3737 PWs) bands (ev): -28.1784 -28.1784 -11.0125 -11.0125 -9.9272 -9.9272 -9.8186 -9.8186 -3.1401 -3.1401 -1.1234 -1.1234 2.2639 2.2639 4.7230 4.7230 5.5315 5.5315 6.2367 6.2367 6.7188 6.7188 7.0486 7.0486 8.1631 8.1631 8.4148 8.4148 9.3113 9.3113 9.4870 9.4871 k = 0.0588 0.1019-0.0000 ( 3741 PWs) bands (ev): -28.1787 -28.1787 -11.0111 -11.0111 -9.9265 -9.9265 -9.8151 -9.8151 -3.1652 -3.1652 -1.1387 -1.1387 2.2353 2.2353 4.8640 4.8640 5.5730 5.5730 6.3725 6.3725 6.7877 6.7877 7.0668 7.0668 8.1481 8.1481 8.3247 8.3247 9.3198 9.3198 9.5035 9.5035 k = 0.0523 0.0906-0.0000 ( 3741 PWs) bands (ev): -28.1790 -28.1790 -11.0099 -11.0099 -9.9260 -9.9260 -9.8119 -9.8119 -3.1877 -3.1877 -1.1525 -1.1525 2.2095 2.2095 5.0027 5.0027 5.6092 5.6092 6.5061 6.5061 6.8525 6.8525 7.0819 7.0819 8.1336 8.1336 8.2294 8.2294 9.3263 9.3263 9.5061 9.5061 k = 0.0458 0.0792-0.0000 ( 3745 PWs) bands (ev): -28.1793 -28.1793 -11.0089 -11.0089 -9.9255 -9.9255 -9.8089 -9.8089 -3.2076 -3.2076 -1.1647 -1.1647 2.1866 2.1866 5.1380 5.1380 5.6403 5.6403 6.6357 6.6357 6.9113 6.9113 7.0944 7.0944 8.1196 8.1196 8.1320 8.1320 9.3270 9.3270 9.4822 9.4822 k = 0.0392 0.0679-0.0000 ( 3745 PWs) bands (ev): -28.1795 -28.1795 -11.0080 -11.0080 -9.9250 -9.9250 -9.8063 -9.8063 -3.2249 -3.2249 -1.1754 -1.1754 2.1667 2.1667 5.2678 5.2678 5.6667 5.6667 6.7590 6.7590 6.9614 6.9614 7.1060 7.1060 8.0357 8.0357 8.1063 8.1063 9.3200 9.3200 9.4348 9.4348 k = 0.0327 0.0566-0.0000 ( 3745 PWs) bands (ev): -28.1797 -28.1797 -11.0072 -11.0072 -9.9247 -9.9247 -9.8041 -9.8041 -3.2395 -3.2395 -1.1844 -1.1844 2.1497 2.1497 5.3899 5.3899 5.6886 5.6886 6.8732 6.8732 6.9986 6.9986 7.1196 7.1196 7.9449 7.9449 8.0937 8.0937 9.3057 9.3057 9.3804 9.3804 k = 0.0261 0.0453-0.0000 ( 3749 PWs) bands (ev): -28.1799 -28.1799 -11.0065 -11.0065 -9.9244 -9.9244 -9.8022 -9.8022 -3.2515 -3.2515 -1.1918 -1.1918 2.1358 2.1358 5.5008 5.5008 5.7064 5.7064 6.9726 6.9726 7.0213 7.0213 7.1379 7.1379 7.8639 7.8639 8.0822 8.0822 9.2861 9.2861 9.3295 9.3295 k = 0.0196 0.0340-0.0000 ( 3755 PWs) bands (ev): -28.1800 -28.1800 -11.0060 -11.0060 -9.9242 -9.9242 -9.8008 -9.8008 -3.2609 -3.2609 -1.1976 -1.1976 2.1250 2.1250 5.5961 5.5961 5.7201 5.7201 7.0153 7.0153 7.0690 7.0690 7.1593 7.1593 7.7971 7.7971 8.0722 8.0722 9.2639 9.2639 9.2871 9.2871 k = 0.0131 0.0226-0.0000 ( 3753 PWs) bands (ev): -28.1801 -28.1801 -11.0057 -11.0057 -9.9241 -9.9241 -9.7997 -9.7997 -3.2675 -3.2675 -1.2017 -1.2017 2.1172 2.1172 5.6699 5.6699 5.7306 5.7306 7.0131 7.0131 7.1314 7.1314 7.1793 7.1793 7.7479 7.7479 8.0641 8.0641 9.2422 9.2422 9.2563 9.2563 k = 0.0065 0.0113-0.0000 ( 3755 PWs) bands (ev): -28.1801 -28.1801 -11.0054 -11.0054 -9.9240 -9.9240 -9.7991 -9.7991 -3.2716 -3.2716 -1.2042 -1.2042 2.1125 2.1125 5.7146 5.7146 5.7398 5.7398 7.0071 7.0071 7.1680 7.1680 7.1964 7.1964 7.7180 7.7180 8.0588 8.0588 9.2258 9.2258 9.2382 9.2382 k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -28.1802 -28.1802 -11.0054 -11.0054 -9.9239 -9.9239 -9.7988 -9.7988 -3.2729 -3.2729 -1.2050 -1.2050 2.1109 2.1109 5.7262 5.7262 5.7467 5.7467 7.0043 7.0043 7.1781 7.1781 7.2049 7.2049 7.7080 7.7080 8.0569 8.0569 9.2197 9.2197 9.2323 9.2323 k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -28.1802 -28.1802 -11.0054 -11.0054 -9.9239 -9.9239 -9.7988 -9.7988 -3.2729 -3.2729 -1.2050 -1.2050 2.1109 2.1109 5.7262 5.7262 5.7467 5.7467 7.0043 7.0043 7.1781 7.1781 7.2049 7.2049 7.7080 7.7080 8.0569 8.0569 9.2197 9.2197 9.2323 9.2323 k = 0.0000 0.0000 0.0128 ( 3749 PWs) bands (ev): -28.1802 -28.1802 -11.0054 -11.0054 -9.9239 -9.9239 -9.7988 -9.7988 -3.2719 -3.2719 -1.2080 -1.2080 2.1161 2.1161 5.7271 5.7271 5.7476 5.7476 6.9910 6.9910 7.1748 7.1748 7.2016 7.2016 7.6826 7.6826 8.0935 8.0935 9.2211 9.2211 9.2339 9.2339 k = 0.0000 0.0000 0.0256 ( 3749 PWs) bands (ev): -28.1802 -28.1802 -11.0054 -11.0054 -9.9240 -9.9240 -9.7988 -9.7988 -3.2690 -3.2690 -1.2168 -1.2168 2.1314 2.1314 5.7297 5.7297 5.7503 5.7503 6.9506 6.9506 7.1650 7.1650 7.1919 7.1919 7.6302 7.6302 8.1796 8.1796 9.2248 9.2248 9.2381 9.2381 k = 0.0000 0.0000 0.0384 ( 3749 PWs) bands (ev): -28.1802 -28.1802 -11.0054 -11.0054 -9.9240 -9.9240 -9.7988 -9.7988 -3.2641 -3.2641 -1.2313 -1.2313 2.1568 2.1568 5.7341 5.7341 5.7547 5.7547 6.8838 6.8838 7.1492 7.1492 7.1762 7.1762 7.5789 7.5789 8.2859 8.2859 9.2289 9.2289 9.2431 9.2431 k = 0.0000 0.0000 0.0511 ( 3737 PWs) bands (ev): -28.1802 -28.1802 -11.0054 -11.0054 -9.9241 -9.9241 -9.7988 -9.7988 -3.2574 -3.2574 -1.2510 -1.2510 2.1917 2.1917 5.7402 5.7402 5.7609 5.7609 6.7934 6.7934 7.1280 7.1280 7.1548 7.1548 7.5388 7.5388 8.3985 8.3985 9.2308 9.2308 9.2460 9.2460 k = 0.0000 0.0000 0.0639 ( 3737 PWs) bands (ev): -28.1802 -28.1802 -11.0054 -11.0054 -9.9241 -9.9241 -9.7988 -9.7988 -3.2488 -3.2488 -1.2755 -1.2755 2.2358 2.2358 5.7481 5.7481 5.7688 5.7688 6.6842 6.6842 7.1019 7.1019 7.1284 7.1284 7.5107 7.5107 8.5104 8.5104 9.2279 9.2279 9.2438 9.2438 k = 0.0000 0.0000 0.0767 ( 3737 PWs) bands (ev): -28.1802 -28.1802 -11.0055 -11.0055 -9.9242 -9.9242 -9.7988 -9.7988 -3.2385 -3.2385 -1.3042 -1.3042 2.2885 2.2885 5.7576 5.7576 5.7784 5.7784 6.5618 6.5618 7.0717 7.0717 7.0978 7.0978 7.4922 7.4922 8.6173 8.6173 9.2184 9.2184 9.2346 9.2346 k = 0.0000 0.0000 0.0895 ( 3737 PWs) bands (ev): -28.1802 -28.1802 -11.0055 -11.0055 -9.9243 -9.9243 -9.7988 -9.7988 -3.2267 -3.2267 -1.3365 -1.3365 2.3492 2.3492 5.7686 5.7686 5.7896 5.7896 6.4304 6.4304 7.0380 7.0380 7.0636 7.0636 7.4805 7.4805 8.7158 8.7158 9.2024 9.2024 9.2184 9.2184 k = 0.0000 0.0000 0.1023 ( 3744 PWs) bands (ev): -28.1802 -28.1802 -11.0055 -11.0055 -9.9244 -9.9244 -9.7988 -9.7988 -3.2133 -3.2133 -1.3717 -1.3717 2.4171 2.4171 5.7812 5.7812 5.8023 5.8023 6.2934 6.2934 7.0015 7.0015 7.0265 7.0265 7.4738 7.4738 8.8033 8.8033 9.1813 9.1813 9.1969 9.1969 k = 0.0000 0.0000 0.1151 ( 3744 PWs) bands (ev): -28.1802 -28.1802 -11.0056 -11.0056 -9.9245 -9.9245 -9.7988 -9.7988 -3.1987 -3.1987 -1.4090 -1.4090 2.4916 2.4916 5.7953 5.7953 5.8165 5.8165 6.1531 6.1531 6.9630 6.9630 6.9874 6.9874 7.4703 7.4703 8.8781 8.8781 9.1571 9.1571 9.1720 9.1720 k = 0.0000 0.0000 0.1278 ( 3756 PWs) bands (ev): -28.1802 -28.1802 -11.0056 -11.0056 -9.9246 -9.9246 -9.7988 -9.7988 -3.1829 -3.1829 -1.4479 -1.4479 2.5719 2.5719 5.8106 5.8106 5.8321 5.8321 6.0112 6.0112 6.9231 6.9231 6.9467 6.9467 7.4692 7.4692 8.9396 8.9396 9.1313 9.1313 9.1456 9.1456 k = 0.0000 0.0000 0.1406 ( 3744 PWs) bands (ev): -28.1802 -28.1802 -11.0057 -11.0057 -9.9247 -9.9247 -9.7988 -9.7988 -3.1663 -3.1663 -1.4874 -1.4874 2.6572 2.6572 5.8271 5.8271 5.8488 5.8488 5.8690 5.8690 6.8823 6.8823 6.9054 6.9054 7.4698 7.4698 8.9881 8.9881 9.1053 9.1053 9.1189 9.1189 k = 0.0000 0.0000 0.1534 ( 3756 PWs) bands (ev): -28.1802 -28.1802 -11.0057 -11.0057 -9.9249 -9.9249 -9.7988 -9.7988 -3.1492 -3.1492 -1.5270 -1.5270 2.7468 2.7468 5.7276 5.7276 5.8447 5.8447 5.8666 5.8666 6.8415 6.8415 6.8638 6.8638 7.4714 7.4714 9.0250 9.0250 9.0801 9.0801 9.0930 9.0930 k = 0.0000 0.0000 0.1662 ( 3750 PWs) bands (ev): -28.1802 -28.1802 -11.0057 -11.0057 -9.9250 -9.9250 -9.7988 -9.7988 -3.1317 -3.1317 -1.5659 -1.5659 2.8396 2.8396 5.5880 5.5880 5.8630 5.8630 5.8851 5.8851 6.8011 6.8011 6.8227 6.8227 7.4738 7.4738 9.0493 9.0493 9.0590 9.0590 9.0684 9.0684 k = 0.0000 0.0000 0.1790 ( 3756 PWs) bands (ev): -28.1802 -28.1802 -11.0058 -11.0058 -9.9251 -9.9251 -9.7988 -9.7988 -3.1143 -3.1143 -1.6033 -1.6033 2.9346 2.9346 5.4514 5.4514 5.8817 5.8817 5.9042 5.9042 6.7618 6.7618 6.7828 6.7828 7.4767 7.4767 9.0328 9.0328 9.0457 9.0457 9.0727 9.0727 k = 0.0000 0.0000 0.1918 ( 3756 PWs) bands (ev): -28.1802 -28.1802 -11.0058 -11.0058 -9.9252 -9.9252 -9.7988 -9.7988 -3.0974 -3.0974 -1.6387 -1.6387 3.0306 3.0306 5.3189 5.3189 5.9006 5.9006 5.9234 5.9234 6.7241 6.7241 6.7445 6.7445 7.4797 7.4797 9.0128 9.0128 9.0252 9.0252 9.0859 9.0859 k = 0.0000 0.0000 0.2046 ( 3756 PWs) bands (ev): -28.1802 -28.1802 -11.0058 -11.0058 -9.9253 -9.9253 -9.7988 -9.7988 -3.0815 -3.0815 -1.6712 -1.6712 3.1260 3.1260 5.1922 5.1922 5.9192 5.9192 5.9423 5.9423 6.6889 6.6889 6.7086 6.7086 7.4827 7.4827 8.9951 8.9951 9.0071 9.0071 9.0947 9.0947 k = 0.0000 0.0000 0.2173 ( 3774 PWs) bands (ev): -28.1802 -28.1802 -11.0059 -11.0059 -9.9253 -9.9253 -9.7988 -9.7988 -3.0668 -3.0668 -1.7001 -1.7001 3.2185 3.2185 5.0731 5.0731 5.9368 5.9368 5.9603 5.9603 6.6569 6.6569 6.6760 6.6760 7.4856 7.4856 8.9798 8.9798 8.9915 8.9915 9.1003 9.1003 k = 0.0000 0.0000 0.2301 ( 3768 PWs) bands (ev): -28.1802 -28.1802 -11.0059 -11.0059 -9.9254 -9.9254 -9.7988 -9.7988 -3.0540 -3.0540 -1.7249 -1.7249 3.3054 3.3054 4.9647 4.9647 5.9529 5.9529 5.9767 5.9767 6.6288 6.6288 6.6474 6.6474 7.4881 7.4881 8.9671 8.9671 8.9787 8.9787 9.1036 9.1036 k = 0.0000 0.0000 0.2429 ( 3768 PWs) bands (ev): -28.1802 -28.1802 -11.0059 -11.0059 -9.9255 -9.9255 -9.7988 -9.7988 -3.0435 -3.0435 -1.7449 -1.7449 3.3825 3.3825 4.8709 4.8709 5.9667 5.9667 5.9908 5.9908 6.6056 6.6056 6.6237 6.6237 7.4902 7.4902 8.9572 8.9572 8.9686 8.9686 9.1055 9.1055 k = 0.0000 0.0000 0.2557 ( 3732 PWs) bands (ev): -28.1802 -28.1802 -11.0059 -11.0059 -9.9255 -9.9255 -9.7988 -9.7988 -3.0357 -3.0357 -1.7596 -1.7596 3.4447 3.4447 4.7969 4.7969 5.9773 5.9773 6.0017 6.0017 6.5882 6.5882 6.6059 6.6059 7.4918 7.4918 8.9501 8.9501 8.9614 8.9614 9.1065 9.1065 k = 0.0000 0.0000 0.2685 ( 3732 PWs) bands (ev): -28.1802 -28.1802 -11.0059 -11.0059 -9.9255 -9.9255 -9.7988 -9.7988 -3.0308 -3.0308 -1.7686 -1.7686 3.4856 3.4856 4.7488 4.7488 5.9840 5.9840 6.0086 6.0086 6.5773 6.5773 6.5948 6.5948 7.4927 7.4927 8.9458 8.9458 8.9570 8.9570 9.1069 9.1069 k = 0.0000 0.0000 0.2813 ( 3726 PWs) bands (ev): -28.1802 -28.1802 -11.0059 -11.0059 -9.9255 -9.9255 -9.7988 -9.7988 -3.0292 -3.0292 -1.7716 -1.7716 3.5001 3.5001 4.7320 4.7320 5.9863 5.9863 6.0110 6.0110 6.5736 6.5736 6.5910 6.5910 7.4931 7.4931 8.9443 8.9443 8.9556 8.9556 9.1070 9.1070 k = 0.0000 0.0000 0.2813 ( 3726 PWs) bands (ev): -28.1802 -28.1802 -11.0059 -11.0059 -9.9255 -9.9255 -9.7988 -9.7988 -3.0292 -3.0292 -1.7716 -1.7716 3.5001 3.5001 4.7320 4.7320 5.9863 5.9863 6.0110 6.0110 6.5736 6.5736 6.5910 6.5910 7.4931 7.4931 8.9443 8.9443 8.9556 8.9556 9.1070 9.1070 k = 0.0114 0.0066 0.2813 ( 3718 PWs) bands (ev): -28.1801 -28.1801 -11.0060 -11.0060 -9.9256 -9.9256 -9.7990 -9.7990 -3.0281 -3.0281 -1.7702 -1.7702 3.5003 3.5003 4.7330 4.7330 5.9722 5.9722 6.0012 6.0012 6.5685 6.5685 6.5878 6.5878 7.5101 7.5101 8.9408 8.9408 8.9571 8.9571 9.1247 9.1247 k = 0.0227 0.0131 0.2813 ( 3710 PWs) bands (ev): -28.1801 -28.1801 -11.0062 -11.0062 -9.9256 -9.9256 -9.7997 -9.7997 -3.0247 -3.0247 -1.7661 -1.7661 3.5009 3.5009 4.7358 4.7358 5.9205 5.9205 5.9847 5.9847 6.5462 6.5462 6.5851 6.5851 7.5584 7.5584 8.9283 8.9283 8.9706 8.9706 9.1701 9.1701 k = 0.0341 0.0197 0.2813 ( 3722 PWs) bands (ev): -28.1800 -28.1800 -11.0066 -11.0066 -9.9258 -9.9258 -9.8008 -9.8008 -3.0191 -3.0191 -1.7593 -1.7593 3.5019 3.5019 4.7401 4.7401 5.8367 5.8367 5.9639 5.9639 6.5048 6.5048 6.5848 6.5848 7.6305 7.6305 8.9174 8.9174 8.9949 8.9949 9.2333 9.2333 k = 0.0455 0.0262 0.2813 ( 3738 PWs) bands (ev): -28.1799 -28.1799 -11.0071 -11.0071 -9.9260 -9.9260 -9.8022 -9.8022 -3.0112 -3.0112 -1.7498 -1.7498 3.5032 3.5032 4.7454 4.7454 5.7319 5.7319 5.9370 5.9370 6.4471 6.4471 6.5849 6.5849 7.7173 7.7173 8.9138 8.9138 9.0288 9.0288 9.3081 9.3081 k = 0.0568 0.0328 0.2813 ( 3742 PWs) bands (ev): -28.1797 -28.1797 -11.0077 -11.0077 -9.9263 -9.9263 -9.8041 -9.8041 -3.0011 -3.0011 -1.7376 -1.7376 3.5048 3.5048 4.7507 4.7507 5.6143 5.6143 5.9045 5.9045 6.3756 6.3756 6.5844 6.5844 7.8095 7.8095 8.9212 8.9212 9.0716 9.0716 9.3900 9.3900 k = 0.0682 0.0394 0.2813 ( 3742 PWs) bands (ev): -28.1795 -28.1795 -11.0085 -11.0085 -9.9266 -9.9266 -9.8064 -9.8064 -2.9888 -2.9888 -1.7227 -1.7227 3.5067 3.5067 4.7539 4.7539 5.4908 5.4908 5.8669 5.8669 6.2926 6.2926 6.5829 6.5829 7.8987 7.8987 8.9429 8.9429 9.1227 9.1227 9.4734 9.4734 k = 0.0795 0.0459 0.2813 ( 3754 PWs) bands (ev): -28.1793 -28.1793 -11.0094 -11.0094 -9.9270 -9.9270 -9.8090 -9.8090 -2.9742 -2.9742 -1.7052 -1.7052 3.5088 3.5088 4.7515 4.7515 5.3686 5.3686 5.8253 5.8253 6.2003 6.2003 6.5800 6.5800 7.9774 7.9774 8.9825 8.9825 9.1814 9.1814 9.5495 9.5495 k = 0.0909 0.0525 0.2813 ( 3760 PWs) bands (ev): -28.1790 -28.1790 -11.0105 -11.0105 -9.9275 -9.9275 -9.8119 -9.8119 -2.9574 -2.9574 -1.6851 -1.6851 3.5109 3.5109 4.7367 4.7367 5.2568 5.2568 5.7802 5.7802 6.1006 6.1006 6.5754 6.5754 8.0397 8.0397 9.0426 9.0426 9.2469 9.2469 9.6038 9.6038 k = 0.1023 0.0590 0.2813 ( 3758 PWs) bands (ev): -28.1787 -28.1787 -11.0117 -11.0117 -9.9280 -9.9280 -9.8152 -9.8152 -2.9384 -2.9384 -1.6624 -1.6624 3.5129 3.5129 4.6984 4.6984 5.1682 5.1682 5.7325 5.7325 5.9955 5.9955 6.5691 6.5691 8.0830 8.0830 9.1235 9.1235 9.3182 9.3182 9.6183 9.6183 k = 0.1136 0.0656 0.2813 ( 3762 PWs) bands (ev): -28.1784 -28.1784 -11.0130 -11.0130 -9.9287 -9.9287 -9.8187 -9.8187 -2.9172 -2.9172 -1.6372 -1.6372 3.5147 3.5147 4.6268 4.6268 5.1137 5.1137 5.6827 5.6827 5.8863 5.8863 6.5609 6.5609 8.1075 8.1075 9.2218 9.2218 9.3943 9.3943 9.5886 9.5886 k = 0.1250 0.0722 0.2813 ( 3768 PWs) bands (ev): -28.1780 -28.1780 -11.0145 -11.0145 -9.9294 -9.9294 -9.8224 -9.8224 -2.8939 -2.8939 -1.6096 -1.6096 3.5159 3.5159 4.5234 4.5234 5.0926 5.0926 5.6315 5.6315 5.7744 5.7744 6.5510 6.5510 8.1160 8.1160 9.3278 9.3278 9.4737 9.4737 9.5328 9.5328 k = 0.1364 0.0787 0.2813 ( 3768 PWs) bands (ev): -28.1776 -28.1776 -11.0160 -11.0160 -9.9303 -9.9303 -9.8263 -9.8263 -2.8683 -2.8683 -1.5795 -1.5795 3.5162 3.5162 4.3990 4.3990 5.0945 5.0945 5.5791 5.5791 5.6613 5.6613 6.5394 6.5394 8.1119 8.1119 9.3872 9.3872 9.5112 9.5112 9.5575 9.5575 k = 0.1477 0.0853 0.2813 ( 3772 PWs) bands (ev): -28.1772 -28.1772 -11.0177 -11.0177 -9.9313 -9.9313 -9.8304 -9.8304 -2.8406 -2.8406 -1.5470 -1.5470 3.5152 3.5152 4.2633 4.2633 5.1101 5.1101 5.5258 5.5258 5.5485 5.5485 6.5262 6.5262 8.0982 8.0982 9.3255 9.3255 9.6021 9.6021 9.6401 9.6401 k = 0.1591 0.0919 0.2813 ( 3768 PWs) bands (ev): -28.1768 -28.1768 -11.0195 -11.0195 -9.9324 -9.9324 -9.8345 -9.8345 -2.8108 -2.8108 -1.5123 -1.5123 3.5122 3.5122 4.1225 4.1225 5.1327 5.1327 5.4365 5.4365 5.4736 5.4736 6.5115 6.5115 8.0775 8.0775 9.2366 9.2366 9.6974 9.6974 9.7218 9.7218 k = 0.1705 0.0984 0.2813 ( 3764 PWs) bands (ev): -28.1763 -28.1763 -11.0214 -11.0214 -9.9337 -9.9337 -9.8387 -9.8387 -2.7788 -2.7788 -1.4754 -1.4754 3.5057 3.5057 3.9806 3.9806 5.1547 5.1547 5.3334 5.3334 5.4204 5.4204 6.4955 6.4955 8.0517 8.0517 9.1438 9.1438 9.7487 9.7487 9.7993 9.7993 k = 0.1818 0.1050 0.2813 ( 3764 PWs) bands (ev): -28.1759 -28.1759 -11.0235 -11.0235 -9.9352 -9.9352 -9.8429 -9.8429 -2.7448 -2.7448 -1.4364 -1.4364 3.4934 3.4934 3.8414 3.8414 5.1466 5.1466 5.2666 5.2666 5.3676 5.3676 6.4784 6.4784 8.0222 8.0222 9.0511 9.0511 9.7308 9.7308 9.8706 9.8706 k = 0.1932 0.1115 0.2813 ( 3766 PWs) bands (ev): -28.1754 -28.1754 -11.0256 -11.0256 -9.9368 -9.9368 -9.8471 -9.8471 -2.7088 -2.7088 -1.3953 -1.3953 3.4686 3.4686 3.7119 3.7119 5.0708 5.0708 5.2737 5.2737 5.3156 5.3156 6.4604 6.4604 7.9902 7.9902 8.9602 8.9602 9.6597 9.6597 9.9332 9.9332 k = 0.2045 0.1181 0.2813 ( 3766 PWs) bands (ev): -28.1749 -28.1749 -11.0277 -11.0277 -9.9387 -9.9387 -9.8511 -9.8511 -2.6707 -2.6707 -1.3524 -1.3524 3.4151 3.4151 3.6085 3.6085 4.9742 4.9742 5.2640 5.2640 5.3085 5.3085 6.4415 6.4415 7.9564 7.9564 8.8722 8.8722 9.5620 9.5620 9.9850 9.9850 k = 0.2159 0.1247 0.2813 ( 3770 PWs) bands (ev): -28.1744 -28.1744 -11.0300 -11.0300 -9.9408 -9.9408 -9.8550 -9.8550 -2.6307 -2.6307 -1.3076 -1.3076 3.3179 3.3179 3.5458 3.5458 4.8779 4.8779 5.2138 5.2138 5.3498 5.3498 6.4220 6.4220 7.9215 7.9215 8.7878 8.7878 9.4525 9.4525 10.0253 10.0253 k = 0.2273 0.1312 0.2813 ( 3764 PWs) bands (ev): -28.1738 -28.1738 -11.0323 -11.0323 -9.9431 -9.9431 -9.8587 -9.8587 -2.5887 -2.5887 -1.2612 -1.2612 3.1939 3.1939 3.5062 3.5062 4.7864 4.7864 5.1647 5.1647 5.3942 5.3942 6.4020 6.4020 7.8859 7.8859 8.7074 8.7074 9.3380 9.3380 10.0545 10.0545 k = 0.2386 0.1378 0.2813 ( 3746 PWs) bands (ev): -28.1733 -28.1733 -11.0347 -11.0347 -9.9456 -9.9456 -9.8621 -9.8621 -2.5449 -2.5449 -1.2133 -1.2133 3.0614 3.0614 3.4709 3.4709 4.7020 4.7020 5.1169 5.1169 5.4404 5.4404 6.3817 6.3817 7.8501 7.8501 8.6317 8.6317 9.2218 9.2218 10.0736 10.1185 k = 0.2500 0.1443 0.2813 ( 3746 PWs) bands (ev): -28.1728 -28.1728 -11.0371 -11.0371 -9.9484 -9.9484 -9.8653 -9.8653 -2.4993 -2.4993 -1.1641 -1.1641 2.9273 2.9273 3.4322 3.4322 4.6260 4.6260 5.0705 5.0705 5.4877 5.4877 6.3613 6.3613 7.8143 7.8143 8.5608 8.5608 9.1060 9.1060 10.0627 10.0627 k = 0.2614 0.1509 0.2813 ( 3750 PWs) bands (ev): -28.1723 -28.1723 -11.0395 -11.0395 -9.9514 -9.9514 -9.8682 -9.8682 -2.4519 -2.4519 -1.1138 -1.1138 2.7941 2.7941 3.3870 3.3870 4.5597 4.5597 5.0256 5.0256 5.5353 5.5353 6.3408 6.3408 7.7787 7.7787 8.4950 8.4950 8.9919 8.9919 10.0072 10.0072 k = 0.2727 0.1575 0.2813 ( 3746 PWs) bands (ev): -28.1717 -28.1717 -11.0420 -11.0420 -9.9546 -9.9546 -9.8708 -9.8708 -2.4029 -2.4029 -1.0625 -1.0625 2.6632 2.6632 3.3340 3.3340 4.5036 4.5036 4.9824 4.9824 5.5830 5.5830 6.3204 6.3204 7.7436 7.7436 8.4345 8.4345 8.8805 8.8805 9.9521 9.9521 k = 0.2841 0.1640 0.2813 ( 3746 PWs) bands (ev): -28.1712 -28.1712 -11.0445 -11.0445 -9.9580 -9.9580 -9.8731 -9.8731 -2.3524 -2.3524 -1.0106 -1.0106 2.5353 2.5353 3.2728 3.2728 4.4580 4.4580 4.9409 4.9409 5.6302 5.6302 6.3004 6.3004 7.7091 7.7091 8.3790 8.3790 8.7730 8.7730 9.8974 9.8974 k = 0.2955 0.1706 0.2813 ( 3748 PWs) bands (ev): -28.1707 -28.1707 -11.0469 -11.0469 -9.9615 -9.9615 -9.8752 -9.8752 -2.3004 -2.3004 -0.9583 -0.9583 2.4111 2.4111 3.2037 3.2037 4.4222 4.4222 4.9011 4.9011 5.6765 5.6765 6.2807 6.2807 7.6753 7.6753 8.3281 8.3281 8.6707 8.6707 9.8431 9.8431 k = 0.3068 0.1771 0.2813 ( 3748 PWs) bands (ev): -28.1702 -28.1702 -11.0494 -11.0494 -9.9651 -9.9651 -9.8770 -9.8770 -2.2472 -2.2472 -0.9061 -0.9061 2.2910 2.2910 3.1276 3.1276 4.3955 4.3955 4.8632 4.8632 5.7216 5.7216 6.2614 6.2614 7.6423 7.6423 8.2805 8.2805 8.5753 8.5753 9.7892 9.7892 k = 0.3182 0.1837 0.2813 ( 3748 PWs) bands (ev): -28.1697 -28.1697 -11.0518 -11.0518 -9.9687 -9.9687 -9.8786 -9.8786 -2.1928 -2.1928 -0.8542 -0.8542 2.1757 2.1757 3.0455 3.0455 4.3767 4.3767 4.8272 4.8272 5.7651 5.7651 6.2428 6.2428 7.6103 7.6103 8.2337 8.2337 8.4899 8.4899 9.7357 9.7357 k = 0.3295 0.1903 0.2813 ( 3744 PWs) bands (ev): -28.1693 -28.1693 -11.0541 -11.0541 -9.9723 -9.9723 -9.8799 -9.8799 -2.1374 -2.1374 -0.8031 -0.8031 2.0658 2.0658 2.9587 2.9587 4.3646 4.3646 4.7932 4.7932 5.8066 5.8066 6.2249 6.2249 7.5793 7.5793 8.1841 8.1841 8.4186 8.4186 9.6827 9.6827 k = 0.3409 0.1968 0.2813 ( 3744 PWs) bands (ev): -28.1688 -28.1688 -11.0564 -11.0564 -9.9759 -9.9759 -9.8810 -9.8810 -2.0813 -2.0813 -0.7534 -0.7534 1.9619 1.9619 2.8686 2.8686 4.3579 4.3579 4.7612 4.7612 5.8459 5.8459 6.2079 6.2079 7.5494 7.5494 8.1275 8.1275 8.3657 8.3657 9.6300 9.6300 k = 0.3523 0.2034 0.2813 ( 3744 PWs) bands (ev): -28.1684 -28.1684 -11.0586 -11.0586 -9.9795 -9.9795 -9.8820 -9.8820 -2.0248 -2.0248 -0.7055 -0.7055 1.8647 1.8647 2.7761 2.7761 4.3556 4.3556 4.7313 4.7313 5.8826 5.8826 6.1917 6.1917 7.5208 7.5208 8.0635 8.0635 8.3320 8.3320 9.5777 9.5777 k = 0.3636 0.2099 0.2813 ( 3740 PWs) bands (ev): -28.1680 -28.1680 -11.0607 -11.0607 -9.9829 -9.9829 -9.8828 -9.8828 -1.9681 -1.9681 -0.6602 -0.6602 1.7749 1.7749 2.6825 2.6825 4.3568 4.3568 4.7035 4.7035 5.9167 5.9167 6.1765 6.1765 7.4936 7.4936 7.9949 7.9949 8.3147 8.3147 9.5258 9.5258 k = 0.3750 0.2165 0.2813 ( 3744 PWs) bands (ev): -28.1676 -28.1676 -11.0626 -11.0626 -9.9861 -9.9861 -9.8835 -9.8835 -1.9116 -1.9116 -0.6181 -0.6181 1.6934 1.6934 2.5887 2.5887 4.3604 4.3604 4.6777 4.6777 5.9478 5.9478 6.1625 6.1625 7.4680 7.4680 7.9255 7.9255 8.3099 8.3099 9.4743 9.4743 k = 0.3864 0.2231 0.2813 ( 3744 PWs) bands (ev): -28.1672 -28.1672 -11.0645 -11.0645 -9.9892 -9.9892 -9.8841 -9.8841 -1.8557 -1.8557 -0.5798 -0.5798 1.6210 1.6210 2.4955 2.4955 4.3659 4.3659 4.6542 4.6542 5.9760 5.9760 6.1497 6.1497 7.4439 7.4439 7.8579 7.8579 8.3148 8.3148 9.4233 9.4233 k = 0.3977 0.2296 0.2813 ( 3740 PWs) bands (ev): -28.1669 -28.1669 -11.0662 -11.0662 -9.9920 -9.9920 -9.8845 -9.8845 -1.8010 -1.8010 -0.5461 -0.5461 1.5584 1.5584 2.4039 2.4039 4.3726 4.3726 4.6328 4.6328 6.0010 6.0010 6.1383 6.1383 7.4215 7.4215 7.7939 7.7939 8.3275 8.3275 9.3729 9.3729 k = 0.4091 0.2362 0.2813 ( 3740 PWs) bands (ev): -28.1666 -28.1666 -11.0678 -11.0678 -9.9947 -9.9947 -9.8849 -9.8849 -1.7482 -1.7482 -0.5175 -0.5175 1.5064 1.5064 2.3148 2.3148 4.3799 4.3799 4.6136 4.6136 6.0228 6.0228 6.1285 6.1285 7.4009 7.4009 7.7348 7.7348 8.3462 8.3462 9.3233 9.3233 k = 0.4205 0.2427 0.2813 ( 3736 PWs) bands (ev): -28.1663 -28.1663 -11.0692 -11.0692 -9.9970 -9.9970 -9.8852 -9.8852 -1.6979 -1.6979 -0.4942 -0.4942 1.4653 1.4653 2.2290 2.2290 4.3875 4.3875 4.5966 4.5966 6.0409 6.0409 6.1207 6.1207 7.3822 7.3822 7.6812 7.6812 8.3696 8.3696 9.2750 9.2750 k = 0.4318 0.2493 0.2813 ( 3732 PWs) bands (ev): -28.1661 -28.1661 -11.0705 -11.0705 -9.9991 -9.9991 -9.8855 -9.8855 -1.6510 -1.6510 -0.4764 -0.4764 1.4353 1.4353 2.1477 2.1477 4.3948 4.3948 4.5818 4.5818 6.0549 6.0549 6.1155 6.1155 7.3653 7.3653 7.6340 7.6340 8.3963 8.3963 9.2285 9.2285 k = 0.4432 0.2559 0.2813 ( 3732 PWs) bands (ev): -28.1659 -28.1659 -11.0716 -11.0716 -10.0009 -10.0009 -9.8857 -9.8857 -1.6085 -1.6085 -0.4638 -0.4638 1.4158 1.4158 2.0723 2.0723 4.4016 4.4016 4.5693 4.5693 6.0640 6.0640 6.1138 6.1138 7.3505 7.3505 7.5935 7.5935 8.4248 8.4248 9.1845 9.1845 k = 0.4545 0.2624 0.2813 ( 3730 PWs) bands (ev): -28.1657 -28.1657 -11.0724 -11.0724 -10.0024 -10.0024 -9.8858 -9.8858 -1.5715 -1.5715 -0.4556 -0.4556 1.4058 1.4058 2.0044 2.0044 4.4075 4.4075 4.5591 4.5591 6.0683 6.0683 6.1155 6.1155 7.3378 7.3378 7.5601 7.5601 8.4533 8.4533 9.1443 9.1443 k = 0.4659 0.2690 0.2813 ( 3728 PWs) bands (ev): -28.1656 -28.1656 -11.0731 -11.0731 -10.0035 -10.0035 -9.8860 -9.8860 -1.5411 -1.5411 -0.4509 -0.4509 1.4033 1.4033 1.9463 1.9463 4.4124 4.4124 4.5511 4.5511 6.0692 6.0692 6.1192 6.1192 7.3276 7.3276 7.5341 7.5341 8.4796 8.4796 9.1094 9.1094 k = 0.4773 0.2756 0.2813 ( 3724 PWs) bands (ev): -28.1655 -28.1655 -11.0736 -11.0736 -10.0043 -10.0043 -9.8860 -9.8860 -1.5184 -1.5184 -0.4486 -0.4486 1.4054 1.4054 1.9010 1.9010 4.4161 4.4161 4.5454 4.5454 6.0687 6.0687 6.1230 6.1230 7.3200 7.3200 7.5156 7.5156 8.5013 8.5013 9.0818 9.0818 k = 0.4886 0.2821 0.2813 ( 3724 PWs) bands (ev): -28.1654 -28.1654 -11.0739 -11.0739 -10.0048 -10.0048 -9.8861 -9.8861 -1.5044 -1.5044 -0.4478 -0.4478 1.4088 1.4088 1.8717 1.8717 4.4183 4.4183 4.5420 4.5420 6.0681 6.0681 6.1256 6.1256 7.3153 7.3153 7.5045 7.5045 8.5158 8.5158 9.0639 9.0639 k = 0.5000 0.2887 0.2813 ( 3724 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8861 -9.8861 -1.4996 -1.4996 -0.4476 -0.4476 1.4103 1.4103 1.8615 1.8615 4.4190 4.4190 4.5409 4.5409 6.0678 6.0678 6.1265 6.1265 7.3137 7.3137 7.5008 7.5008 8.5209 8.5209 9.0577 9.0577 k = 0.5000 0.2887 0.2813 ( 3724 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8861 -9.8861 -1.4996 -1.4996 -0.4476 -0.4476 1.4103 1.4103 1.8615 1.8615 4.4190 4.4190 4.5409 4.5409 6.0678 6.0678 6.1265 6.1265 7.3137 7.3137 7.5008 7.5008 8.5209 8.5209 9.0577 9.0577 k = 0.4936 0.2998 0.2813 ( 3720 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0049 -10.0049 -9.8863 -9.8863 -1.4984 -1.4984 -0.4476 -0.4476 1.4111 1.4111 1.8623 1.8623 4.4200 4.4200 4.5323 4.5323 6.0572 6.0572 6.1224 6.1224 7.3214 7.3214 7.5128 7.5128 8.5201 8.5201 9.0669 9.0669 k = 0.4872 0.3109 0.2813 ( 3724 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0047 -10.0047 -9.8867 -9.8867 -1.4949 -1.4949 -0.4477 -0.4477 1.4134 1.4134 1.8648 1.8648 4.4230 4.4230 4.5073 4.5073 6.0240 6.0240 6.1125 6.1125 7.3434 7.3434 7.5485 7.5485 8.5175 8.5175 9.0944 9.0944 k = 0.4808 0.3220 0.2813 ( 3716 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0044 -10.0044 -9.8875 -9.8875 -1.4891 -1.4891 -0.4480 -0.4480 1.4173 1.4173 1.8688 1.8688 4.4279 4.4279 4.4669 4.4669 5.9688 5.9688 6.0998 6.0998 7.3769 7.3769 7.6066 7.6066 8.5134 8.5134 9.1396 9.1396 k = 0.4744 0.3331 0.2813 ( 3716 PWs) bands (ev): -28.1653 -28.1653 -11.0742 -11.0742 -10.0040 -10.0040 -9.8886 -9.8886 -1.4809 -1.4809 -0.4484 -0.4484 1.4227 1.4227 1.8743 1.8743 4.4130 4.4130 4.4350 4.4350 5.8955 5.8955 6.0842 6.0842 7.4186 7.4186 7.6852 7.6852 8.5077 8.5077 9.2016 9.2016 k = 0.4679 0.3442 0.2813 ( 3720 PWs) bands (ev): -28.1653 -28.1653 -11.0743 -11.0743 -10.0034 -10.0034 -9.8900 -9.8900 -1.4705 -1.4705 -0.4491 -0.4491 1.4297 1.4297 1.8812 1.8812 4.3483 4.3483 4.4437 4.4437 5.8089 5.8089 6.0654 6.0654 7.4654 7.4654 7.7822 7.7822 8.5008 8.5008 9.2793 9.2793 k = 0.4615 0.3553 0.2813 ( 3732 PWs) bands (ev): -28.1652 -28.1652 -11.0744 -11.0744 -10.0027 -10.0027 -9.8917 -9.8917 -1.4577 -1.4577 -0.4501 -0.4501 1.4381 1.4381 1.8895 1.8895 4.2747 4.2747 4.4541 4.4541 5.7129 5.7129 6.0432 6.0432 7.5152 7.5152 7.8951 7.8951 8.4929 8.4929 9.3713 9.3713 k = 0.4551 0.3664 0.2813 ( 3736 PWs) bands (ev): -28.1651 -28.1651 -11.0746 -11.0746 -10.0019 -10.0019 -9.8936 -9.8936 -1.4426 -1.4426 -0.4515 -0.4515 1.4479 1.4479 1.8989 1.8989 4.1946 4.1946 4.4662 4.4662 5.6107 5.6107 6.0176 6.0176 7.5665 7.5665 8.0218 8.0218 8.4842 8.4842 9.4759 9.4759 k = 0.4487 0.3775 0.2813 ( 3736 PWs) bands (ev): -28.1650 -28.1650 -11.0747 -11.0747 -10.0009 -10.0009 -9.8958 -9.8958 -1.4253 -1.4253 -0.4535 -0.4535 1.4593 1.4593 1.9094 1.9094 4.1100 4.1100 4.4798 4.4798 5.5048 5.5048 5.9887 5.9887 7.6183 7.6183 8.1597 8.1597 8.4755 8.4755 9.5915 9.5915 k = 0.4423 0.3886 0.2813 ( 3736 PWs) bands (ev): -28.1650 -28.1650 -11.0749 -11.0749 -9.9999 -9.9999 -9.8982 -9.8982 -1.4058 -1.4058 -0.4561 -0.4561 1.4720 1.4720 1.9207 1.9207 4.0226 4.0226 4.4943 4.4943 5.3974 5.3974 5.9567 5.9567 7.6702 7.6702 8.3048 8.3048 8.4690 8.4690 9.7165 9.7165 k = 0.4359 0.3997 0.2813 ( 3736 PWs) bands (ev): -28.1649 -28.1649 -11.0751 -11.0751 -9.9988 -9.9988 -9.9007 -9.9007 -1.3840 -1.3840 -0.4596 -0.4596 1.4861 1.4861 1.9325 1.9325 3.9341 3.9341 4.5094 4.5094 5.2907 5.2907 5.9218 5.9218 7.7220 7.7220 8.4229 8.4229 8.4975 8.4975 9.8491 9.8491 k = 0.4295 0.4108 0.2813 ( 3724 PWs) bands (ev): -28.1648 -28.1648 -11.0753 -11.0753 -9.9976 -9.9976 -9.9035 -9.9035 -1.3601 -1.3601 -0.4642 -0.4642 1.5014 1.5014 1.9446 1.9446 3.8458 3.8458 4.5241 4.5241 5.1869 5.1869 5.8844 5.8844 7.7735 7.7735 8.4322 8.4322 8.6413 8.6413 9.9876 9.9876 k = 0.4231 0.4219 0.2813 ( 3724 PWs) bands (ev): -28.1647 -28.1647 -11.0756 -11.0756 -9.9963 -9.9963 -9.9063 -9.9063 -1.3341 -1.3341 -0.4699 -0.4699 1.5181 1.5181 1.9566 1.9566 3.7589 3.7589 4.5368 4.5368 5.0885 5.0885 5.8445 5.8445 7.8248 7.8248 8.4238 8.4238 8.8079 8.8079 10.1286 10.1286 k = 0.4167 0.4330 0.2813 ( 3720 PWs) bands (ev): -28.1646 -28.1646 -11.0758 -11.0758 -9.9949 -9.9949 -9.9093 -9.9093 -1.3060 -1.3060 -0.4771 -0.4771 1.5360 1.5360 1.9682 1.9682 3.6744 3.6744 4.5447 4.5447 4.9997 4.9997 5.8027 5.8027 7.8757 7.8757 8.4136 8.4136 8.9795 8.9795 10.1853 10.1853 k = 0.4103 0.4441 0.2813 ( 3722 PWs) bands (ev): -28.1644 -28.1644 -11.0761 -11.0761 -9.9935 -9.9935 -9.9123 -9.9123 -1.2759 -1.2759 -0.4860 -0.4860 1.5550 1.5550 1.9789 1.9789 3.5933 3.5933 4.5425 4.5425 4.9262 4.9262 5.7590 5.7590 7.9259 7.9259 8.4031 8.4031 9.1528 9.1528 10.2281 10.2281 k = 0.4038 0.4552 0.2813 ( 3724 PWs) bands (ev): -28.1643 -28.1643 -11.0763 -11.0763 -9.9921 -9.9921 -9.9153 -9.9153 -1.2438 -1.2438 -0.4967 -0.4967 1.5752 1.5752 1.9883 1.9883 3.5163 3.5163 4.5238 4.5238 4.8756 4.8756 5.7137 5.7137 7.9754 7.9754 8.3926 8.3926 9.3242 9.3242 10.2762 10.2762 k = 0.3974 0.4663 0.2813 ( 3724 PWs) bands (ev): -28.1642 -28.1642 -11.0766 -11.0766 -9.9907 -9.9907 -9.9183 -9.9183 -1.2099 -1.2099 -0.5096 -0.5096 1.5964 1.5964 1.9959 1.9959 3.4442 3.4442 4.4853 4.4853 4.8522 4.8522 5.6672 5.6672 8.0237 8.0237 8.3825 8.3825 9.4894 9.4894 10.3332 10.3332 k = 0.3910 0.4774 0.2813 ( 3720 PWs) bands (ev): -28.1641 -28.1641 -11.0769 -11.0769 -9.9893 -9.9893 -9.9212 -9.9212 -1.1742 -1.1742 -0.5248 -0.5248 1.6187 1.6187 2.0011 2.0011 3.3775 3.3775 4.4315 4.4315 4.8519 4.8519 5.6196 5.6196 8.0703 8.0703 8.3729 8.3729 9.6419 9.6419 10.4044 10.4044 k = 0.3846 0.4885 0.2813 ( 3728 PWs) bands (ev): -28.1640 -28.1640 -11.0771 -11.0771 -9.9879 -9.9879 -9.9240 -9.9240 -1.1368 -1.1368 -0.5426 -0.5426 1.6420 1.6420 2.0033 2.0033 3.3168 3.3168 4.3709 4.3709 4.8673 4.8673 5.5711 5.5711 8.1148 8.1148 8.3638 8.3638 9.7741 9.7741 10.4968 10.4968 k = 0.3782 0.4996 0.2813 ( 3728 PWs) bands (ev): -28.1639 -28.1639 -11.0774 -11.0774 -9.9866 -9.9866 -9.9267 -9.9267 -1.0978 -1.0978 -0.5632 -0.5632 1.6663 1.6663 2.0020 2.0020 3.2626 3.2626 4.3101 4.3101 4.8925 4.8925 5.5221 5.5221 8.1564 8.1564 8.3555 8.3555 9.8796 9.8796 10.6159 10.6159 k = 0.3718 0.5107 0.2813 ( 3736 PWs) bands (ev): -28.1638 -28.1638 -11.0776 -11.0776 -9.9854 -9.9854 -9.9291 -9.9291 -1.0574 -1.0574 -0.5868 -0.5868 1.6916 1.6916 1.9967 1.9967 3.2153 3.2153 4.2533 4.2533 4.9239 4.9239 5.4727 5.4727 8.1946 8.1946 8.3480 8.3480 9.9571 9.9571 10.7622 10.7622 k = 0.3654 0.5218 0.2813 ( 3746 PWs) bands (ev): -28.1638 -28.1638 -11.0779 -11.0779 -9.9843 -9.9843 -9.9312 -9.9312 -1.0157 -1.0157 -0.6134 -0.6134 1.7180 1.7180 1.9870 1.9870 3.1751 3.1751 4.2030 4.2030 4.9598 4.9598 5.4230 5.4230 8.2284 8.2284 8.3416 8.3416 10.0108 10.0108 10.9307 10.9307 k = 0.3590 0.5329 0.2813 ( 3746 PWs) bands (ev): -28.1637 -28.1637 -11.0781 -11.0781 -9.9834 -9.9834 -9.9331 -9.9331 -0.9730 -0.9730 -0.6433 -0.6433 1.7454 1.7454 1.9726 1.9726 3.1422 3.1422 4.1607 4.1607 4.9990 4.9990 5.3734 5.3734 8.2569 8.2569 8.3365 8.3365 10.0466 10.0466 11.1143 11.1143 k = 0.3526 0.5440 0.2813 ( 3746 PWs) bands (ev): -28.1636 -28.1636 -11.0782 -11.0782 -9.9826 -9.9826 -9.9345 -9.9345 -0.9293 -0.9293 -0.6765 -0.6765 1.7740 1.7740 1.9534 1.9534 3.1168 3.1168 4.1273 4.1273 5.0408 5.0408 5.3239 5.3239 8.2790 8.2790 8.3333 8.3333 10.0696 10.0696 11.2601 11.2601 k = 0.3462 0.5551 0.2813 ( 3750 PWs) bands (ev): -28.1636 -28.1636 -11.0784 -11.0784 -9.9821 -9.9821 -9.9356 -9.9356 -0.8850 -0.8850 -0.7130 -0.7130 1.8037 1.8037 1.9296 1.9296 3.0988 3.0988 4.1034 4.1034 5.0848 5.0848 5.2747 5.2747 8.2935 8.2935 8.3326 8.3326 10.0834 10.0834 11.2647 11.2647 k = 0.3397 0.5662 0.2813 ( 3742 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9818 -9.9818 -9.9362 -9.9362 -0.8404 -0.8404 -0.7528 -0.7528 1.8345 1.8345 1.9018 1.9018 3.0881 3.0881 4.0891 4.0891 5.1305 5.1305 5.2259 5.2259 8.3004 8.3004 8.3342 8.3342 10.0904 10.0904 11.2651 11.2651 k = 0.3333 0.5774 0.2813 ( 3738 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9817 -9.9817 -9.9364 -9.9364 -0.7968 -0.7968 -0.7946 -0.7946 1.8597 1.8597 1.8773 1.8773 3.0846 3.0846 4.0844 4.0844 5.1773 5.1773 5.1781 5.1781 8.3021 8.3021 8.3353 8.3353 10.0924 10.0924 11.2650 11.2650 k = 0.3333 0.5774 0.2813 ( 3738 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9817 -9.9817 -9.9364 -9.9364 -0.7968 -0.7968 -0.7946 -0.7946 1.8597 1.8597 1.8773 1.8773 3.0846 3.0846 4.0844 4.0844 5.1773 5.1773 5.1781 5.1781 8.3021 8.3021 8.3353 8.3353 10.0924 10.0924 11.2650 11.2650 k = 0.3268 0.5660 0.2813 ( 3742 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9818 -9.9818 -9.9362 -9.9362 -0.8427 -0.8427 -0.7506 -0.7506 1.8318 1.8318 1.9049 1.9049 3.0881 3.0881 4.0892 4.0892 5.1293 5.1293 5.2271 5.2271 8.3007 8.3007 8.3338 8.3338 10.0907 10.0907 11.2647 11.2647 k = 0.3203 0.5547 0.2813 ( 3746 PWs) bands (ev): -28.1636 -28.1636 -11.0784 -11.0784 -9.9820 -9.9820 -9.9356 -9.9356 -0.8926 -0.8926 -0.7064 -0.7064 1.7946 1.7946 1.9415 1.9415 3.0986 3.0986 4.1030 4.1030 5.0818 5.0818 5.2773 5.2773 8.2958 8.2958 8.3303 8.3303 10.0863 10.0863 11.2614 11.2614 k = 0.3137 0.5434 0.2813 ( 3746 PWs) bands (ev): -28.1637 -28.1637 -11.0782 -11.0782 -9.9823 -9.9823 -9.9347 -9.9347 -0.9454 -0.9454 -0.6636 -0.6636 1.7563 1.7563 1.9805 1.9805 3.1156 3.1156 4.1254 4.1254 5.0352 5.0352 5.3282 5.3282 8.2849 8.2849 8.3278 8.3278 10.0800 10.0800 11.2490 11.2490 k = 0.3072 0.5321 0.2813 ( 3750 PWs) bands (ev): -28.1637 -28.1637 -11.0779 -11.0779 -9.9826 -9.9826 -9.9335 -9.9335 -1.0007 -1.0007 -0.6229 -0.6229 1.7185 1.7185 2.0217 2.0217 3.1387 3.1387 4.1555 4.1555 4.9897 4.9897 5.3794 5.3794 8.2668 8.2668 8.3284 8.3284 10.0725 10.0725 11.2182 11.2182 k = 0.3007 0.5207 0.2813 ( 3742 PWs) bands (ev): -28.1638 -28.1638 -11.0775 -11.0775 -9.9829 -9.9829 -9.9320 -9.9320 -1.0582 -1.0582 -0.5851 -0.5851 1.6826 1.6826 2.0653 2.0653 3.1677 3.1677 4.1928 4.1928 4.9455 4.9455 5.4305 5.4305 8.2425 8.2425 8.3318 8.3318 10.0647 10.0647 11.1615 11.1615 k = 0.2941 0.5094 0.2813 ( 3738 PWs) bands (ev): -28.1639 -28.1639 -11.0770 -11.0770 -9.9831 -9.9831 -9.9304 -9.9304 -1.1177 -1.1177 -0.5507 -0.5507 1.6500 1.6500 2.1112 2.1112 3.2020 3.2020 4.2365 4.2365 4.9025 4.9025 5.4811 5.4811 8.2138 8.2138 8.3376 8.3376 10.0569 10.0569 11.0831 11.0831 k = 0.2876 0.4981 0.2813 ( 3734 PWs) bands (ev): -28.1641 -28.1641 -11.0764 -11.0764 -9.9832 -9.9832 -9.9286 -9.9286 -1.1790 -1.1790 -0.5208 -0.5208 1.6223 1.6223 2.1595 2.1595 3.2414 3.2414 4.2860 4.2860 4.8609 4.8609 5.5306 5.5306 8.1820 8.1820 8.3455 8.3455 10.0496 10.0496 10.9932 10.9932 k = 0.2810 0.4868 0.2813 ( 3730 PWs) bands (ev): -28.1643 -28.1643 -11.0757 -11.0757 -9.9831 -9.9831 -9.9267 -9.9267 -1.2416 -1.2416 -0.4961 -0.4961 1.6007 1.6007 2.2102 2.2102 3.2854 3.2854 4.3407 4.3407 4.8208 4.8208 5.5787 5.5787 8.1486 8.1486 8.3554 8.3554 10.0434 10.0434 10.8992 10.8992 k = 0.2745 0.4755 0.2813 ( 3732 PWs) bands (ev): -28.1645 -28.1645 -11.0749 -11.0749 -9.9829 -9.9829 -9.9247 -9.9247 -1.3054 -1.3054 -0.4774 -0.4774 1.5866 1.5866 2.2632 2.2632 3.3337 3.3337 4.4001 4.4001 4.7823 4.7823 5.6247 5.6247 8.1149 8.1149 8.3672 8.3672 10.0385 10.0385 10.8044 10.8044 k = 0.2680 0.4641 0.2813 ( 3728 PWs) bands (ev): -28.1647 -28.1647 -11.0740 -11.0740 -9.9825 -9.9825 -9.9226 -9.9226 -1.3700 -1.3700 -0.4654 -0.4654 1.5810 1.5810 2.3186 2.3186 3.3859 3.3859 4.4636 4.4636 4.7456 4.7456 5.6680 5.6680 8.0821 8.0821 8.3809 8.3809 10.0352 10.0352 10.7107 10.7107 k = 0.2614 0.4528 0.2813 ( 3728 PWs) bands (ev): -28.1649 -28.1649 -11.0729 -11.0729 -9.9818 -9.9818 -9.9204 -9.9204 -1.4352 -1.4352 -0.4605 -0.4605 1.5848 1.5848 2.3761 2.3761 3.4419 3.4419 4.5307 4.5307 4.7107 4.7107 5.7078 5.7078 8.0517 8.0517 8.3967 8.3967 10.0337 10.0337 10.6190 10.6190 k = 0.2549 0.4415 0.2813 ( 3728 PWs) bands (ev): -28.1652 -28.1652 -11.0717 -11.0717 -9.9810 -9.9810 -9.9182 -9.9182 -1.5008 -1.5008 -0.4630 -0.4630 1.5987 1.5987 2.4357 2.4357 3.5013 3.5013 4.6008 4.6008 4.6781 4.6781 5.7434 5.7434 8.0247 8.0247 8.4145 8.4145 10.0343 10.0343 10.5299 10.5299 k = 0.2484 0.4302 0.2813 ( 3730 PWs) bands (ev): -28.1655 -28.1655 -11.0704 -11.0704 -9.9799 -9.9799 -9.9159 -9.9159 -1.5665 -1.5665 -0.4730 -0.4730 1.6228 1.6228 2.4972 2.4972 3.5639 3.5639 4.6444 4.6444 4.6768 4.6768 5.7742 5.7742 8.0023 8.0023 8.4344 8.4344 10.0369 10.0369 10.4437 10.4437 k = 0.2418 0.4189 0.2813 ( 3718 PWs) bands (ev): -28.1658 -28.1658 -11.0689 -11.0689 -9.9786 -9.9786 -9.9136 -9.9136 -1.6321 -1.6321 -0.4901 -0.4901 1.6572 1.6572 2.5605 2.5605 3.6294 3.6294 4.6172 4.6172 4.7512 4.7512 5.7993 5.7993 7.9856 7.9856 8.4565 8.4565 10.0414 10.0414 10.3610 10.3610 k = 0.2353 0.4075 0.2813 ( 3720 PWs) bands (ev): -28.1662 -28.1662 -11.0674 -11.0674 -9.9771 -9.9771 -9.9113 -9.9113 -1.6974 -1.6974 -0.5139 -0.5139 1.7016 1.7016 2.6251 2.6251 3.6977 3.6977 4.5912 4.5912 4.8290 4.8290 5.8183 5.8183 7.9755 7.9755 8.4807 8.4807 10.0476 10.0476 10.2819 10.2819 k = 0.2288 0.3962 0.2813 ( 3724 PWs) bands (ev): -28.1665 -28.1665 -11.0657 -11.0657 -9.9754 -9.9754 -9.9088 -9.9088 -1.7622 -1.7622 -0.5437 -0.5437 1.7555 1.7555 2.6910 2.6910 3.7685 3.7685 4.5677 4.5677 4.9087 4.9087 5.8305 5.8305 7.9726 7.9726 8.5072 8.5072 10.0547 10.0547 10.2069 10.2069 k = 0.2222 0.3849 0.2813 ( 3724 PWs) bands (ev): -28.1669 -28.1669 -11.0639 -11.0639 -9.9735 -9.9735 -9.9064 -9.9064 -1.8264 -1.8264 -0.5788 -0.5788 1.8184 1.8184 2.7577 2.7577 3.8416 3.8416 4.5472 4.5472 4.9899 4.9899 5.8357 5.8357 7.9774 7.9774 8.5360 8.5360 10.0611 10.0611 10.1363 10.1363 k = 0.2157 0.3736 0.2813 ( 3724 PWs) bands (ev): -28.1673 -28.1673 -11.0620 -11.0620 -9.9715 -9.9715 -9.9039 -9.9039 -1.8897 -1.8897 -0.6184 -0.6184 1.8896 1.8896 2.8248 2.8248 3.9169 3.9169 4.5300 4.5300 5.0723 5.0723 5.8338 5.8338 7.9899 7.9899 8.5671 8.5671 10.0634 10.0634 10.0706 10.0706 k = 0.2092 0.3623 0.2813 ( 3736 PWs) bands (ev): -28.1678 -28.1678 -11.0600 -11.0600 -9.9693 -9.9693 -9.9013 -9.9013 -1.9522 -1.9522 -0.6617 -0.6617 1.9684 1.9684 2.8919 2.8919 3.9942 3.9942 4.5165 4.5165 5.1555 5.1555 5.8249 5.8249 8.0099 8.0099 8.6005 8.6005 10.0095 10.0095 10.0564 10.0564 k = 0.2026 0.3509 0.2813 ( 3732 PWs) bands (ev): -28.1682 -28.1682 -11.0579 -11.0579 -9.9670 -9.9670 -9.8986 -9.8986 -2.0135 -2.0135 -0.7080 -0.7080 2.0541 2.0541 2.9584 2.9584 4.0733 4.0733 4.5072 4.5072 5.2392 5.2392 5.8094 5.8094 8.0370 8.0370 8.6362 8.6362 9.9543 9.9543 10.0319 10.0319 k = 0.1961 0.3396 0.2813 ( 3730 PWs) bands (ev): -28.1687 -28.1687 -11.0557 -11.0557 -9.9646 -9.9646 -9.8958 -9.8958 -2.0737 -2.0737 -0.7565 -0.7565 2.1463 2.1463 3.0238 3.0238 4.1540 4.1540 4.5026 4.5026 5.3229 5.3229 5.7878 5.7878 8.0704 8.0704 8.6741 8.6741 9.9053 9.9053 9.9897 9.9897 k = 0.1895 0.3283 0.2813 ( 3734 PWs) bands (ev): -28.1692 -28.1692 -11.0535 -11.0535 -9.9621 -9.9621 -9.8930 -9.8930 -2.1326 -2.1326 -0.8068 -0.8068 2.2443 2.2443 3.0873 3.0873 4.2361 4.2361 4.5034 4.5034 5.4064 5.4064 5.7608 5.7608 8.1090 8.1090 8.7143 8.7143 9.8628 9.8628 9.9365 9.9365 k = 0.1830 0.3170 0.2813 ( 3738 PWs) bands (ev): -28.1697 -28.1697 -11.0512 -11.0512 -9.9596 -9.9596 -9.8900 -9.8900 -2.1901 -2.1901 -0.8583 -0.8583 2.3476 2.3476 3.1482 3.1482 4.3191 4.3191 4.5106 4.5106 5.4889 5.4889 5.7293 5.7293 8.1515 8.1515 8.7566 8.7566 9.8277 9.8277 9.8787 9.8787 k = 0.1765 0.3057 0.2813 ( 3738 PWs) bands (ev): -28.1702 -28.1702 -11.0488 -11.0488 -9.9571 -9.9571 -9.8868 -9.8868 -2.2461 -2.2461 -0.9104 -0.9104 2.4558 2.4558 3.2057 3.2057 4.4022 4.4022 4.5254 4.5254 5.5694 5.5694 5.6949 5.6949 8.1967 8.1967 8.8008 8.8008 9.8004 9.8004 9.8203 9.8203 k = 0.1699 0.2943 0.2813 ( 3734 PWs) bands (ev): -28.1707 -28.1707 -11.0464 -11.0464 -9.9545 -9.9545 -9.8836 -9.8836 -2.3005 -2.3005 -0.9627 -0.9627 2.5686 2.5686 3.2590 3.2590 4.4822 4.4822 4.5517 4.5517 5.6313 5.6313 5.6743 5.6743 8.2428 8.2428 8.8467 8.8467 9.7617 9.7617 9.7831 9.7831 k = 0.1634 0.2830 0.2813 ( 3744 PWs) bands (ev): -28.1712 -28.1712 -11.0440 -11.0440 -9.9520 -9.9520 -9.8802 -9.8802 -2.3534 -2.3534 -1.0149 -1.0149 2.6854 2.6854 3.3075 3.3075 4.5463 4.5463 4.6027 4.6027 5.6058 5.6058 5.7370 5.7370 8.2883 8.2883 8.8938 8.8938 9.7069 9.7069 9.7733 9.7733 k = 0.1569 0.2717 0.2813 ( 3740 PWs) bands (ev): -28.1717 -28.1717 -11.0416 -11.0416 -9.9496 -9.9496 -9.8766 -9.8766 -2.4045 -2.4045 -1.0668 -1.0668 2.8061 2.8061 3.3506 3.3506 4.5924 4.5924 4.6805 4.6805 5.5635 5.5635 5.8124 5.8124 8.3315 8.3315 8.9414 8.9414 9.6553 9.6553 9.7494 9.7494 k = 0.1503 0.2604 0.2813 ( 3744 PWs) bands (ev): -28.1723 -28.1723 -11.0392 -11.0392 -9.9473 -9.9473 -9.8729 -9.8729 -2.4539 -2.4539 -1.1179 -1.1179 2.9304 2.9304 3.3881 3.3881 4.6391 4.6391 4.7666 4.7666 5.5188 5.5188 5.8864 5.8864 8.3707 8.3707 8.9885 8.9885 9.6086 9.6086 9.7115 9.7115 k = 0.1438 0.2491 0.2813 ( 3754 PWs) bands (ev): -28.1728 -28.1728 -11.0368 -11.0368 -9.9451 -9.9451 -9.8690 -9.8690 -2.5015 -2.5015 -1.1680 -1.1680 3.0578 3.0578 3.4198 3.4198 4.6920 4.6920 4.8552 4.8552 5.4730 5.4730 5.9578 5.9578 8.4046 8.4046 9.0334 9.0334 9.5685 9.5685 9.6796 9.6796 k = 0.1373 0.2377 0.2813 ( 3762 PWs) bands (ev): -28.1733 -28.1733 -11.0344 -11.0344 -9.9430 -9.9430 -9.8649 -9.8649 -2.5472 -2.5472 -1.2170 -1.2170 3.1883 3.1883 3.4460 3.4460 4.7517 4.7517 4.9451 4.9451 5.4270 5.4270 6.0261 6.0261 8.4319 8.4319 9.0734 9.0734 9.5376 9.5376 9.6551 9.6551 k = 0.1307 0.2264 0.2813 ( 3760 PWs) bands (ev): -28.1739 -28.1739 -11.0320 -11.0320 -9.9410 -9.9410 -9.8608 -9.8608 -2.5911 -2.5911 -1.2647 -1.2647 3.3214 3.3214 3.4671 3.4671 4.8180 4.8180 5.0357 5.0357 5.3813 5.3813 6.0908 6.0908 8.4519 8.4519 9.1047 9.1047 9.5197 9.5197 9.6385 9.6385 k = 0.1242 0.2151 0.2813 ( 3762 PWs) bands (ev): -28.1744 -28.1744 -11.0298 -11.0298 -9.9392 -9.9392 -9.8565 -9.8565 -2.6330 -2.6330 -1.3108 -1.3108 3.4569 3.4569 3.4836 3.4836 4.8901 4.8901 5.1268 5.1268 5.3364 5.3364 6.1517 6.1517 8.4639 8.4639 9.1233 9.1233 9.5185 9.5185 9.6303 9.6303 k = 0.1176 0.2038 0.2813 ( 3762 PWs) bands (ev): -28.1749 -28.1749 -11.0275 -11.0275 -9.9375 -9.9375 -9.8522 -9.8522 -2.6729 -2.6729 -1.3553 -1.3553 3.4960 3.4960 3.5944 3.5944 4.9670 4.9670 5.2181 5.2181 5.2931 5.2931 6.2084 6.2084 8.4681 8.4681 9.1271 9.1271 9.5356 9.5356 9.6307 9.6307 k = 0.1111 0.1925 0.2813 ( 3754 PWs) bands (ev): -28.1754 -28.1754 -11.0254 -11.0254 -9.9359 -9.9359 -9.8478 -9.8478 -2.7108 -2.7108 -1.3980 -1.3980 3.5050 3.5050 3.7334 3.7334 5.0476 5.0476 5.2504 5.2504 5.3111 5.3111 6.2608 6.2608 8.4643 8.4643 9.1181 9.1181 9.5684 9.5684 9.6398 9.6398 k = 0.1046 0.1811 0.2813 ( 3764 PWs) bands (ev): -28.1759 -28.1759 -11.0233 -11.0233 -9.9345 -9.9345 -9.8434 -9.8434 -2.7467 -2.7467 -1.4388 -1.4388 3.5113 3.5113 3.8735 3.8735 5.1307 5.1307 5.2115 5.2115 5.4031 5.4031 6.3088 6.3088 8.4530 8.4530 9.1003 9.1003 9.6117 9.6117 9.6571 9.6571 k = 0.0980 0.1698 0.2813 ( 3768 PWs) bands (ev): -28.1764 -28.1764 -11.0213 -11.0213 -9.9333 -9.9333 -9.8390 -9.8390 -2.7806 -2.7806 -1.4775 -1.4775 3.5152 3.5152 4.0139 4.0139 5.1756 5.1756 5.2154 5.2154 5.4958 5.4958 6.3523 6.3523 8.4343 8.4343 9.0776 9.0776 9.6592 9.6592 9.6820 9.6820 k = 0.0915 0.1585 0.2813 ( 3764 PWs) bands (ev): -28.1768 -28.1768 -11.0194 -11.0194 -9.9321 -9.9321 -9.8346 -9.8346 -2.8123 -2.8123 -1.5142 -1.5142 3.5174 3.5174 4.1533 4.1533 5.1441 5.1441 5.3001 5.3001 5.5890 5.5890 6.3914 6.3914 8.4085 8.4085 9.0527 9.0527 9.6994 9.6994 9.7173 9.7173 k = 0.0850 0.1472 0.2813 ( 3764 PWs) bands (ev): -28.1772 -28.1772 -11.0176 -11.0176 -9.9311 -9.9311 -9.8304 -9.8304 -2.8420 -2.8420 -1.5487 -1.5487 3.5181 3.5181 4.2900 4.2900 5.1189 5.1189 5.3837 5.3837 5.6827 5.6827 6.4261 6.4261 8.3755 8.3755 9.0274 9.0274 9.7221 9.7221 9.7579 9.7579 k = 0.0784 0.1358 0.2813 ( 3760 PWs) bands (ev): -28.1776 -28.1776 -11.0160 -11.0160 -9.9302 -9.9302 -9.8263 -9.8263 -2.8695 -2.8695 -1.5809 -1.5809 3.5178 3.5178 4.4205 4.4205 5.1029 5.1029 5.4651 5.4651 5.7767 5.7767 6.4567 6.4567 8.3350 8.3350 9.0029 9.0029 9.7112 9.7112 9.7875 9.7875 k = 0.0719 0.1245 0.2813 ( 3760 PWs) bands (ev): -28.1780 -28.1780 -11.0144 -11.0144 -9.9293 -9.9293 -9.8223 -9.8223 -2.8948 -2.8948 -1.6107 -1.6107 3.5167 3.5167 4.5392 4.5392 5.1018 5.1018 5.5432 5.5432 5.8708 5.8708 6.4833 6.4833 8.2864 8.2864 8.9799 8.9799 9.6418 9.6418 9.7950 9.7950 k = 0.0654 0.1132 0.2813 ( 3756 PWs) bands (ev): -28.1784 -28.1784 -11.0130 -11.0130 -9.9286 -9.9286 -9.8186 -9.8186 -2.9181 -2.9181 -1.6382 -1.6382 3.5150 3.5150 4.6367 4.6367 5.1245 5.1245 5.6170 5.6170 5.9645 5.9645 6.5062 6.5062 8.2291 8.2291 8.9591 8.9591 9.5361 9.5361 9.7728 9.7728 k = 0.0588 0.1019 0.2813 ( 3760 PWs) bands (ev): -28.1787 -28.1787 -11.0117 -11.0117 -9.9280 -9.9280 -9.8151 -9.8151 -2.9391 -2.9391 -1.6632 -1.6632 3.5131 3.5131 4.7033 4.7033 5.1801 5.1801 5.6857 5.6857 6.0570 6.0570 6.5256 6.5256 8.1624 8.1624 8.9410 8.9410 9.4243 9.4243 9.7215 9.7215 k = 0.0523 0.0906 0.2813 ( 3746 PWs) bands (ev): -28.1790 -28.1790 -11.0105 -11.0105 -9.9274 -9.9274 -9.8118 -9.8118 -2.9580 -2.9580 -1.6858 -1.6858 3.5109 3.5109 4.7386 4.7386 5.2682 5.2682 5.7487 5.7487 6.1473 6.1473 6.5418 6.5418 8.0861 8.0861 8.9260 8.9260 9.3194 9.3194 9.6494 9.6494 k = 0.0458 0.0792 0.2813 ( 3744 PWs) bands (ev): -28.1793 -28.1793 -11.0094 -11.0094 -9.9270 -9.9270 -9.8089 -9.8089 -2.9746 -2.9746 -1.7057 -1.7057 3.5088 3.5088 4.7521 4.7521 5.3781 5.3781 5.8055 5.8055 6.2340 6.2340 6.5551 6.5551 8.0008 8.0008 8.9147 8.9147 9.2266 9.2266 9.5656 9.5656 k = 0.0392 0.0679 0.2813 ( 3740 PWs) bands (ev): -28.1795 -28.1795 -11.0085 -11.0085 -9.9266 -9.9266 -9.8063 -9.8063 -2.9891 -2.9891 -1.7231 -1.7231 3.5067 3.5067 4.7540 4.7540 5.4980 5.4980 5.8557 5.8557 6.3155 6.3155 6.5656 6.5656 7.9084 7.9084 8.9075 8.9075 9.1481 9.1481 9.4774 9.4774 k = 0.0327 0.0566 0.2813 ( 3736 PWs) bands (ev): -28.1797 -28.1797 -11.0077 -11.0077 -9.9263 -9.9263 -9.8041 -9.8041 -3.0013 -3.0013 -1.7379 -1.7379 3.5048 3.5048 4.7506 4.7506 5.6193 5.6193 5.8988 5.8988 6.3897 6.3897 6.5735 6.5735 7.8123 7.8123 8.9050 8.9050 9.0840 9.0840 9.3899 9.3899 k = 0.0261 0.0453 0.2813 ( 3734 PWs) bands (ev): -28.1799 -28.1799 -11.0071 -11.0071 -9.9260 -9.9260 -9.8022 -9.8022 -3.0113 -3.0113 -1.7500 -1.7500 3.5032 3.5032 4.7453 4.7453 5.7350 5.7350 5.9347 5.9347 6.4546 6.4546 6.5790 6.5790 7.7173 7.7173 8.9077 8.9077 9.0338 9.0338 9.3071 9.3071 k = 0.0196 0.0340 0.2813 ( 3730 PWs) bands (ev): -28.1800 -28.1800 -11.0066 -11.0066 -9.9258 -9.9258 -9.8007 -9.8007 -3.0191 -3.0191 -1.7594 -1.7594 3.5018 3.5018 4.7401 4.7401 5.8384 5.8384 5.9632 5.9632 6.5079 6.5079 6.5824 6.5824 7.6299 7.6299 8.9156 8.9156 8.9963 8.9963 9.2324 9.2324 k = 0.0131 0.0226 0.2813 ( 3710 PWs) bands (ev): -28.1801 -28.1801 -11.0062 -11.0062 -9.9256 -9.9256 -9.7997 -9.7997 -3.0247 -3.0247 -1.7662 -1.7662 3.5009 3.5009 4.7358 4.7358 5.9211 5.9211 5.9847 5.9847 6.5470 6.5470 6.5846 6.5846 7.5580 7.5580 8.9281 8.9281 8.9708 8.9708 9.1697 9.1697 k = 0.0065 0.0113 0.2813 ( 3718 PWs) bands (ev): -28.1801 -28.1801 -11.0060 -11.0060 -9.9256 -9.9256 -9.7990 -9.7990 -3.0281 -3.0281 -1.7702 -1.7702 3.5003 3.5003 4.7330 4.7330 5.9723 5.9723 6.0013 6.0013 6.5686 6.5686 6.5878 6.5878 7.5100 7.5100 8.9408 8.9408 8.9571 8.9571 9.1245 9.1245 k = 0.0000 0.0000 0.2813 ( 3726 PWs) bands (ev): -28.1802 -28.1802 -11.0059 -11.0059 -9.9255 -9.9255 -9.7988 -9.7988 -3.0292 -3.0292 -1.7716 -1.7716 3.5001 3.5001 4.7320 4.7320 5.9863 5.9863 6.0110 6.0110 6.5736 6.5736 6.5910 6.5910 7.4931 7.4931 8.9443 8.9443 8.9556 8.9556 9.1070 9.1070 k = 0.5000 0.2887 0.2813 ( 3724 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8861 -9.8861 -1.4996 -1.4996 -0.4476 -0.4476 1.4103 1.4103 1.8615 1.8615 4.4190 4.4190 4.5409 4.5409 6.0678 6.0678 6.1265 6.1265 7.3137 7.3137 7.5008 7.5008 8.5209 8.5209 9.0577 9.0577 k = 0.5000 0.2887 0.2685 ( 3726 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8861 -9.8861 -1.4992 -1.4992 -0.4486 -0.4486 1.4090 1.4090 1.8646 1.8646 4.4192 4.4192 4.5416 4.5416 6.0645 6.0645 6.1194 6.1194 7.2958 7.2958 7.5271 7.5271 8.5164 8.5164 9.0701 9.0701 k = 0.5000 0.2887 0.2557 ( 3722 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8861 -9.8861 -1.4978 -1.4978 -0.4517 -0.4517 1.4051 1.4051 1.8738 1.8738 4.4198 4.4198 4.5438 4.5438 6.0525 6.0525 6.1003 6.1003 7.2587 7.2587 7.5889 7.5889 8.5042 8.5042 9.1057 9.1057 k = 0.5000 0.2887 0.2429 ( 3728 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8861 -9.8861 -1.4956 -1.4956 -0.4568 -0.4568 1.3989 1.3989 1.8888 1.8888 4.4208 4.4208 4.5473 4.5473 6.0252 6.0252 6.0777 6.0777 7.2190 7.2190 7.6681 7.6681 8.4883 8.4883 9.1603 9.1603 k = 0.5000 0.2887 0.2301 ( 3722 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8861 -9.8861 -1.4925 -1.4925 -0.4637 -0.4637 1.3908 1.3908 1.9091 1.9091 4.4222 4.4222 4.5523 4.5523 5.9785 5.9785 6.0583 6.0583 7.1815 7.1815 7.7577 7.7577 8.4726 8.4726 9.2298 9.2298 k = 0.5000 0.2887 0.2173 ( 3720 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8861 -9.8861 -1.4885 -1.4885 -0.4724 -0.4724 1.3812 1.3812 1.9341 1.9341 4.4239 4.4239 4.5586 4.5586 5.9173 5.9173 6.0397 6.0397 7.1472 7.1472 7.8546 7.8546 8.4599 8.4599 9.3105 9.3105 k = 0.5000 0.2887 0.2046 ( 3728 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8861 -9.8861 -1.4839 -1.4839 -0.4826 -0.4826 1.3704 1.3704 1.9632 1.9632 4.4259 4.4259 4.5662 4.5662 5.8466 5.8466 6.0199 6.0199 7.1155 7.1155 7.9568 7.9568 8.4522 8.4522 9.3996 9.3996 k = 0.5000 0.2887 0.1918 ( 3736 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8861 -9.8861 -1.4785 -1.4785 -0.4941 -0.4941 1.3589 1.3589 1.9958 1.9958 4.4281 4.4281 4.5750 4.5750 5.7696 5.7696 5.9982 5.9982 7.0858 7.0858 8.0632 8.0632 8.4506 8.4506 9.4951 9.4951 k = 0.5000 0.2887 0.1790 ( 3728 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0050 -10.0050 -9.8860 -9.8860 -1.4725 -1.4725 -0.5067 -0.5067 1.3470 1.3470 2.0313 2.0313 4.4305 4.4305 4.5848 4.5848 5.6886 5.6886 5.9748 5.9748 7.0578 7.0578 8.1726 8.1726 8.4556 8.4556 9.5949 9.5949 k = 0.5000 0.2887 0.1662 ( 3728 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0051 -10.0051 -9.8860 -9.8860 -1.4660 -1.4660 -0.5202 -0.5202 1.3349 1.3349 2.0691 2.0691 4.4331 4.4331 4.5956 4.5956 5.6056 5.6056 5.9499 5.9499 7.0309 7.0309 8.2841 8.2841 8.4672 8.4672 9.6974 9.6974 k = 0.5000 0.2887 0.1534 ( 3730 PWs) bands (ev): -28.1654 -28.1654 -11.0740 -11.0740 -10.0051 -10.0051 -9.8860 -9.8860 -1.4590 -1.4590 -0.5342 -0.5342 1.3229 1.3229 2.1087 2.1087 4.4359 4.4359 4.6072 4.6072 5.5220 5.5220 5.9239 5.9239 7.0052 7.0052 8.3968 8.3968 8.4851 8.4851 9.8009 9.8009 k = 0.5000 0.2887 0.1406 ( 3734 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8860 -9.8860 -1.4518 -1.4518 -0.5486 -0.5486 1.3111 1.3111 2.1494 2.1494 4.4387 4.4387 4.6194 4.6194 5.4391 5.4391 5.8974 5.8974 6.9807 6.9807 8.5046 8.5046 8.5142 8.5142 9.9035 9.9035 k = 0.5000 0.2887 0.1278 ( 3738 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8860 -9.8860 -1.4443 -1.4443 -0.5630 -0.5630 1.2998 1.2998 2.1905 2.1905 4.4415 4.4415 4.6320 4.6320 5.3583 5.3583 5.8706 5.8706 6.9573 6.9573 8.5365 8.5365 8.6233 8.6233 10.0034 10.0034 k = 0.5000 0.2887 0.1151 ( 3740 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8860 -9.8860 -1.4369 -1.4369 -0.5772 -0.5772 1.2890 1.2890 2.2313 2.2313 4.4442 4.4442 4.6448 4.6448 5.2807 5.2807 5.8443 5.8443 6.9354 6.9354 8.5690 8.5690 8.7343 8.7343 10.0985 10.0985 k = 0.5000 0.2887 0.1023 ( 3740 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8860 -9.8860 -1.4296 -1.4296 -0.5908 -0.5908 1.2790 1.2790 2.2711 2.2711 4.4469 4.4469 4.6575 4.6575 5.2072 5.2072 5.8187 5.8187 6.9151 6.9151 8.6042 8.6042 8.8426 8.8426 10.1868 10.1868 k = 0.5000 0.2887 0.0895 ( 3734 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8860 -9.8860 -1.4226 -1.4226 -0.6036 -0.6036 1.2698 1.2698 2.3092 2.3092 4.4495 4.4495 4.6699 4.6699 5.1389 5.1389 5.7945 5.7945 6.8966 6.8966 8.6409 8.6409 8.9466 8.9466 10.2668 10.2668 k = 0.5000 0.2887 0.0767 ( 3736 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8860 -9.8860 -1.4160 -1.4160 -0.6154 -0.6154 1.2616 1.2616 2.3446 2.3446 4.4520 4.4520 4.6815 4.6815 5.0769 5.0769 5.7722 5.7722 6.8801 6.8801 8.6778 8.6778 9.0443 9.0443 10.3376 10.3376 k = 0.5000 0.2887 0.0639 ( 3752 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8860 -9.8860 -1.4101 -1.4101 -0.6259 -0.6259 1.2545 1.2545 2.3765 2.3765 4.4542 4.4542 4.6922 4.6922 5.0221 5.0221 5.7523 5.7523 6.8659 6.8659 8.7133 8.7133 9.1336 9.1336 10.3994 10.3994 k = 0.5000 0.2887 0.0511 ( 3750 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8859 -9.8859 -1.4050 -1.4050 -0.6348 -0.6348 1.2486 1.2486 2.4041 2.4041 4.4562 4.4562 4.7015 4.7015 4.9757 4.9757 5.7352 5.7352 6.8540 6.8540 8.7456 8.7456 9.2118 9.2118 10.4534 10.4534 k = 0.5000 0.2887 0.0384 ( 3738 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8859 -9.8859 -1.4008 -1.4008 -0.6420 -0.6420 1.2439 1.2439 2.4266 2.4266 4.4578 4.4578 4.7091 4.7091 4.9383 4.9383 5.7213 5.7213 6.8446 6.8446 8.7732 8.7732 9.2762 9.2762 10.5009 10.5009 k = 0.5000 0.2887 0.0256 ( 3740 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8859 -9.8859 -1.3978 -1.3978 -0.6473 -0.6473 1.2405 1.2405 2.4432 2.4432 4.4591 4.4591 4.7148 4.7148 4.9110 4.9110 5.7112 5.7112 6.8379 6.8379 8.7943 8.7943 9.3243 9.3243 10.5416 10.5416 k = 0.5000 0.2887 0.0128 ( 3742 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8859 -9.8859 -1.3959 -1.3959 -0.6505 -0.6505 1.2384 1.2384 2.4534 2.4534 4.4599 4.4599 4.7183 4.7183 4.8943 4.8943 5.7049 5.7049 6.8338 6.8338 8.8076 8.8076 9.3540 9.3540 10.5714 10.5714 k = 0.5000 0.2887-0.0000 ( 3742 PWs) bands (ev): -28.1654 -28.1654 -11.0741 -11.0741 -10.0051 -10.0051 -9.8859 -9.8859 -1.3953 -1.3953 -0.6515 -0.6515 1.2377 1.2377 2.4568 2.4568 4.4601 4.4601 4.7194 4.7194 4.8887 4.8887 5.7028 5.7028 6.8324 6.8324 8.8121 8.8121 9.3641 9.3641 10.5828 10.5828 k = 0.3333 0.5774-0.0000 ( 3720 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9820 -9.9820 -9.9362 -9.9362 -0.7754 -0.7754 -0.7674 -0.7674 1.8346 1.8346 1.8393 1.8393 2.7575 2.7575 4.7549 4.7549 4.9284 4.9284 4.9662 4.9662 8.7532 8.7532 9.6441 9.6441 9.6528 9.6528 10.4788 10.4788 k = 0.3333 0.5774 0.0128 ( 3720 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9820 -9.9820 -9.9362 -9.9362 -0.7755 -0.7755 -0.7676 -0.7676 1.8348 1.8348 1.8394 1.8394 2.7587 2.7587 4.7517 4.7517 4.9295 4.9295 4.9671 4.9671 8.7586 8.7586 9.6277 9.6277 9.6361 9.6361 10.4968 10.4968 k = 0.3333 0.5774 0.0256 ( 3717 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9820 -9.9820 -9.9362 -9.9362 -0.7758 -0.7758 -0.7680 -0.7680 1.8354 1.8354 1.8397 1.8397 2.7623 2.7623 4.7421 4.7421 4.9326 4.9326 4.9699 4.9699 8.7747 8.7747 9.5819 9.5819 9.5900 9.5900 10.5466 10.5466 k = 0.3333 0.5774 0.0384 ( 3726 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9820 -9.9820 -9.9362 -9.9362 -0.7764 -0.7764 -0.7687 -0.7687 1.8365 1.8365 1.8403 1.8403 2.7683 2.7683 4.7264 4.7264 4.9377 4.9377 4.9746 4.9746 8.8014 8.8014 9.5149 9.5149 9.5228 9.5228 10.6200 10.6200 k = 0.3333 0.5774 0.0511 ( 3726 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9819 -9.9819 -9.9362 -9.9362 -0.7771 -0.7771 -0.7696 -0.7696 1.8380 1.8380 1.8410 1.8410 2.7766 2.7766 4.7048 4.7048 4.9450 4.9450 4.9810 4.9810 8.8381 8.8381 9.4346 9.4346 9.4426 9.4426 10.7088 10.7089 k = 0.3333 0.5774 0.0639 ( 3735 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9819 -9.9819 -9.9362 -9.9362 -0.7780 -0.7780 -0.7708 -0.7708 1.8399 1.8399 1.8419 1.8419 2.7871 2.7871 4.6777 4.6777 4.9543 4.9543 4.9891 4.9891 8.8843 8.8843 9.3466 9.3466 9.3551 9.3551 10.8074 10.8075 k = 0.3333 0.5774 0.0767 ( 3729 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9819 -9.9819 -9.9363 -9.9363 -0.7791 -0.7791 -0.7722 -0.7722 1.8421 1.8421 1.8429 1.8429 2.7999 2.7999 4.6457 4.6457 4.9654 4.9654 4.9988 4.9988 8.9394 8.9394 9.2548 9.2548 9.2642 9.2642 10.9120 10.9120 k = 0.3333 0.5774 0.0895 ( 3723 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9819 -9.9819 -9.9363 -9.9363 -0.7804 -0.7804 -0.7738 -0.7738 1.8441 1.8441 1.8446 1.8446 2.8147 2.8147 4.6094 4.6094 4.9784 4.9784 5.0099 5.0099 9.0025 9.0025 9.1618 9.1618 9.1722 9.1722 11.0199 11.0200 k = 0.3333 0.5774 0.1023 ( 3729 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9819 -9.9819 -9.9363 -9.9363 -0.7817 -0.7817 -0.7755 -0.7755 1.8454 1.8454 1.8473 1.8473 2.8315 2.8315 4.5696 4.5696 4.9928 4.9928 5.0222 5.0222 9.0617 9.0617 9.0806 9.0806 9.0810 9.0810 11.0540 11.0540 k = 0.3333 0.5774 0.1151 ( 3723 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9819 -9.9819 -9.9363 -9.9363 -0.7832 -0.7832 -0.7773 -0.7773 1.8468 1.8468 1.8501 1.8501 2.8501 2.8501 4.5269 4.5269 5.0086 5.0086 5.0356 5.0356 8.9772 8.9772 8.9917 8.9917 9.1513 9.1513 11.0766 11.0766 k = 0.3333 0.5774 0.1278 ( 3720 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9819 -9.9819 -9.9363 -9.9363 -0.7847 -0.7847 -0.7792 -0.7792 1.8482 1.8482 1.8531 1.8531 2.8703 2.8703 4.4821 4.4821 5.0253 5.0253 5.0499 5.0499 8.8894 8.8894 8.9054 8.9054 9.2336 9.2336 11.1008 11.1008 k = 0.3333 0.5774 0.1406 ( 3726 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9818 -9.9818 -9.9363 -9.9363 -0.7862 -0.7862 -0.7811 -0.7811 1.8497 1.8497 1.8562 1.8562 2.8918 2.8918 4.4360 4.4360 5.0428 5.0428 5.0647 5.0647 8.8050 8.8050 8.8230 8.8230 9.3205 9.3205 11.1265 11.1265 k = 0.3333 0.5774 0.1534 ( 3738 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9818 -9.9818 -9.9363 -9.9363 -0.7877 -0.7877 -0.7831 -0.7831 1.8511 1.8511 1.8592 1.8592 2.9144 2.9144 4.3894 4.3894 5.0607 5.0607 5.0798 5.0798 8.7251 8.7251 8.7450 8.7450 9.4107 9.4107 11.1532 11.1532 k = 0.3333 0.5774 0.1662 ( 3729 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9818 -9.9818 -9.9363 -9.9363 -0.7892 -0.7892 -0.7850 -0.7850 1.8525 1.8525 1.8622 1.8622 2.9377 2.9377 4.3431 4.3431 5.0786 5.0786 5.0949 5.0949 8.6504 8.6504 8.6722 8.6722 9.5030 9.5030 11.1802 11.1802 k = 0.3333 0.5774 0.1790 ( 3729 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9818 -9.9818 -9.9363 -9.9363 -0.7906 -0.7906 -0.7868 -0.7868 1.8539 1.8539 1.8650 1.8650 2.9612 2.9612 4.2978 4.2978 5.0961 5.0961 5.1097 5.1097 8.5814 8.5814 8.6052 8.6052 9.5959 9.5959 11.2064 11.2064 k = 0.3333 0.5774 0.1918 ( 3735 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9818 -9.9818 -9.9364 -9.9364 -0.7920 -0.7920 -0.7885 -0.7885 1.8552 1.8552 1.8677 1.8677 2.9846 2.9846 4.2546 4.2546 5.1128 5.1128 5.1238 5.1238 8.5188 8.5188 8.5445 8.5445 9.6878 9.6878 11.2304 11.2304 k = 0.3333 0.5774 0.2046 ( 3735 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9818 -9.9818 -9.9364 -9.9364 -0.7932 -0.7932 -0.7900 -0.7900 1.8563 1.8563 1.8701 1.8701 3.0071 3.0071 4.2142 4.2142 5.1284 5.1284 5.1370 5.1370 8.4632 8.4632 8.4907 8.4907 9.7767 9.7767 11.2504 11.2504 k = 0.3333 0.5774 0.2173 ( 3750 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9818 -9.9818 -9.9364 -9.9364 -0.7943 -0.7943 -0.7913 -0.7913 1.8573 1.8573 1.8722 1.8722 3.0281 3.0281 4.1776 4.1776 5.1424 5.1424 5.1487 5.1487 8.4151 8.4151 8.4442 8.4442 9.8604 9.8604 11.2647 11.2647 k = 0.3333 0.5774 0.2301 ( 3747 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9818 -9.9818 -9.9364 -9.9364 -0.7952 -0.7952 -0.7925 -0.7925 1.8582 1.8582 1.8740 1.8740 3.0469 3.0469 4.1458 4.1458 5.1545 5.1545 5.1589 5.1589 8.3751 8.3751 8.4056 8.4056 9.9361 9.9361 11.2722 11.2722 k = 0.3333 0.5774 0.2429 ( 3750 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9817 -9.9817 -9.9364 -9.9364 -0.7959 -0.7959 -0.7934 -0.7934 1.8588 1.8588 1.8755 1.8755 3.0627 3.0627 4.1198 4.1198 5.1642 5.1642 5.1671 5.1671 8.3434 8.3434 8.3751 8.3751 10.0005 10.0005 11.2734 11.2734 k = 0.3333 0.5774 0.2557 ( 3744 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9817 -9.9817 -9.9364 -9.9364 -0.7964 -0.7964 -0.7941 -0.7941 1.8593 1.8593 1.8765 1.8765 3.0746 3.0746 4.1005 4.1005 5.1714 5.1714 5.1731 5.1731 8.3205 8.3205 8.3530 8.3530 10.0501 10.0501 11.2705 11.2705 k = 0.3333 0.5774 0.2685 ( 3744 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9817 -9.9817 -9.9364 -9.9364 -0.7967 -0.7967 -0.7945 -0.7945 1.8596 1.8596 1.8771 1.8771 3.0820 3.0820 4.0885 4.0885 5.1758 5.1758 5.1768 5.1768 8.3067 8.3067 8.3397 8.3397 10.0816 10.0816 11.2667 11.2667 k = 0.3333 0.5774 0.2813 ( 3738 PWs) bands (ev): -28.1636 -28.1636 -11.0785 -11.0785 -9.9817 -9.9817 -9.9364 -9.9364 -0.7968 -0.7968 -0.7946 -0.7946 1.8597 1.8597 1.8773 1.8773 3.0846 3.0846 4.0844 4.0844 5.1773 5.1773 5.1781 5.1781 8.3021 8.3021 8.3353 8.3353 10.0924 10.0924 11.2650 11.2650 Writing output data file SrxAlSix2.save init_run : 0.29s CPU 0.39s WALL ( 1 calls) electrons : 103.82s CPU 105.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 103.82s CPU 105.61s 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 : 0.04s CPU 0.04s WALL ( 317 calls) cegterg : 94.12s CPU 95.53s WALL ( 575 calls) Called by sum_band: Called by *egterg: h_psi : 53.52s CPU 54.49s WALL ( 9889 calls) s_psi : 4.88s CPU 4.92s WALL ( 9889 calls) g_psi : 0.18s CPU 0.16s WALL ( 8997 calls) cdiaghg : 33.20s CPU 33.65s WALL ( 9314 calls) cegterg:over : 2.88s CPU 2.91s WALL ( 8997 calls) cegterg:upda : 2.57s CPU 2.68s WALL ( 8997 calls) cegterg:last : 1.49s CPU 1.53s WALL ( 1483 calls) cdiaghg:chol : 1.92s CPU 1.90s WALL ( 9314 calls) cdiaghg:inve : 0.78s CPU 0.79s WALL ( 9314 calls) cdiaghg:para : 1.98s CPU 2.01s WALL ( 18628 calls) Called by h_psi: h_psi:vloc : 43.14s CPU 43.96s WALL ( 9889 calls) h_psi:vnl : 10.26s CPU 10.41s WALL ( 9889 calls) add_vuspsi : 5.38s CPU 5.43s WALL ( 9889 calls) General routines calbec : 4.86s CPU 4.95s WALL ( 9889 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 39.81s CPU 40.74s WALL ( 581400 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.12s WALL ( 634 calls) Parallel routines fft_scatter : 15.75s CPU 16.65s WALL ( 581423 calls) PWSCF : 1m54.38s CPU 2m 4.57s WALL This run was terminated on: 18:32:29 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=