Program PWSCF v.5.4.0 starts on 22Mar2017 at 8:18:59 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./GeI2.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 9 8 2 301 276 42 Max 10 9 3 309 293 53 Sum 649 625 187 22047 20449 3405 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.8046 a.u. unit-cell volume = 676.8571 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.804568 celldm(2)= 1.000000 celldm(3)= 1.644068 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 1.644068 ) 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 0.608247 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., 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= 323 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 2) = ( 0.0113636 0.0065608 -0.0000000), wk = 0.0030960 k( 3) = ( 0.0227273 0.0131216 -0.0000000), wk = 0.0030960 k( 4) = ( 0.0340909 0.0196824 -0.0000000), wk = 0.0030960 k( 5) = ( 0.0454546 0.0262432 -0.0000000), wk = 0.0030960 k( 6) = ( 0.0568182 0.0328040 -0.0000000), wk = 0.0030960 k( 7) = ( 0.0681818 0.0393648 -0.0000000), wk = 0.0030960 k( 8) = ( 0.0795455 0.0459256 -0.0000000), wk = 0.0030960 k( 9) = ( 0.0909091 0.0524864 -0.0000000), wk = 0.0030960 k( 10) = ( 0.1022727 0.0590472 -0.0000000), wk = 0.0030960 k( 11) = ( 0.1136364 0.0656080 -0.0000000), wk = 0.0030960 k( 12) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0030960 k( 13) = ( 0.1363636 0.0787296 -0.0000000), wk = 0.0030960 k( 14) = ( 0.1477273 0.0852904 -0.0000000), wk = 0.0030960 k( 15) = ( 0.1590909 0.0918512 -0.0000000), wk = 0.0030960 k( 16) = ( 0.1704546 0.0984120 -0.0000000), wk = 0.0030960 k( 17) = ( 0.1818182 0.1049728 -0.0000000), wk = 0.0030960 k( 18) = ( 0.1931818 0.1115336 -0.0000000), wk = 0.0030960 k( 19) = ( 0.2045454 0.1180944 -0.0000000), wk = 0.0030960 k( 20) = ( 0.2159091 0.1246552 -0.0000000), wk = 0.0030960 k( 21) = ( 0.2272727 0.1312160 -0.0000000), wk = 0.0030960 k( 22) = ( 0.2386364 0.1377768 -0.0000000), wk = 0.0030960 k( 23) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0030960 k( 24) = ( 0.2613636 0.1508984 -0.0000000), wk = 0.0030960 k( 25) = ( 0.2727273 0.1574592 -0.0000000), wk = 0.0030960 k( 26) = ( 0.2840909 0.1640200 -0.0000000), wk = 0.0030960 k( 27) = ( 0.2954545 0.1705808 -0.0000000), wk = 0.0030960 k( 28) = ( 0.3068182 0.1771416 -0.0000000), wk = 0.0030960 k( 29) = ( 0.3181818 0.1837024 -0.0000000), wk = 0.0030960 k( 30) = ( 0.3295455 0.1902632 -0.0000000), wk = 0.0030960 k( 31) = ( 0.3409091 0.1968240 -0.0000000), wk = 0.0030960 k( 32) = ( 0.3522727 0.2033848 -0.0000000), wk = 0.0030960 k( 33) = ( 0.3636364 0.2099456 -0.0000000), wk = 0.0030960 k( 34) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0030960 k( 35) = ( 0.3863636 0.2230672 -0.0000000), wk = 0.0030960 k( 36) = ( 0.3977273 0.2296279 -0.0000000), wk = 0.0030960 k( 37) = ( 0.4090909 0.2361887 -0.0000000), wk = 0.0030960 k( 38) = ( 0.4204545 0.2427495 -0.0000000), wk = 0.0030960 k( 39) = ( 0.4318182 0.2493103 -0.0000000), wk = 0.0030960 k( 40) = ( 0.4431818 0.2558711 -0.0000000), wk = 0.0030960 k( 41) = ( 0.4545455 0.2624319 -0.0000000), wk = 0.0030960 k( 42) = ( 0.4659091 0.2689927 -0.0000000), wk = 0.0030960 k( 43) = ( 0.4772727 0.2755535 -0.0000000), wk = 0.0030960 k( 44) = ( 0.4886364 0.2821143 -0.0000000), wk = 0.0030960 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030960 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030960 k( 47) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0030960 k( 48) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0030960 k( 49) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0030960 k( 50) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0030960 k( 51) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0030960 k( 52) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0030960 k( 53) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0030960 k( 54) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0030960 k( 55) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0030960 k( 56) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0030960 k( 57) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0030960 k( 58) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0030960 k( 59) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0030960 k( 60) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0030960 k( 61) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0030960 k( 62) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0030960 k( 63) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0030960 k( 64) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0030960 k( 65) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0030960 k( 66) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0030960 k( 67) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0030960 k( 68) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0030960 k( 69) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0030960 k( 70) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0030960 k( 71) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0030960 k( 72) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030960 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030960 k( 74) = ( 0.3267974 0.5660297 -0.0000000), wk = 0.0030960 k( 75) = ( 0.3202614 0.5547091 -0.0000000), wk = 0.0030960 k( 76) = ( 0.3137255 0.5433885 -0.0000000), wk = 0.0030960 k( 77) = ( 0.3071895 0.5320679 -0.0000000), wk = 0.0030960 k( 78) = ( 0.3006536 0.5207473 -0.0000000), wk = 0.0030960 k( 79) = ( 0.2941177 0.5094267 -0.0000000), wk = 0.0030960 k( 80) = ( 0.2875817 0.4981061 -0.0000000), wk = 0.0030960 k( 81) = ( 0.2810457 0.4867855 -0.0000000), wk = 0.0030960 k( 82) = ( 0.2745098 0.4754649 -0.0000000), wk = 0.0030960 k( 83) = ( 0.2679739 0.4641443 -0.0000000), wk = 0.0030960 k( 84) = ( 0.2614379 0.4528237 -0.0000000), wk = 0.0030960 k( 85) = ( 0.2549020 0.4415031 -0.0000000), wk = 0.0030960 k( 86) = ( 0.2483660 0.4301825 -0.0000000), wk = 0.0030960 k( 87) = ( 0.2418301 0.4188620 -0.0000000), wk = 0.0030960 k( 88) = ( 0.2352941 0.4075414 -0.0000000), wk = 0.0030960 k( 89) = ( 0.2287582 0.3962208 -0.0000000), wk = 0.0030960 k( 90) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0030960 k( 91) = ( 0.2156863 0.3735796 -0.0000000), wk = 0.0030960 k( 92) = ( 0.2091503 0.3622590 -0.0000000), wk = 0.0030960 k( 93) = ( 0.2026144 0.3509384 -0.0000000), wk = 0.0030960 k( 94) = ( 0.1960784 0.3396178 -0.0000000), wk = 0.0030960 k( 95) = ( 0.1895425 0.3282972 -0.0000000), wk = 0.0030960 k( 96) = ( 0.1830065 0.3169766 -0.0000000), wk = 0.0030960 k( 97) = ( 0.1764706 0.3056560 -0.0000000), wk = 0.0030960 k( 98) = ( 0.1699346 0.2943354 -0.0000000), wk = 0.0030960 k( 99) = ( 0.1633987 0.2830148 -0.0000000), wk = 0.0030960 k( 100) = ( 0.1568627 0.2716943 -0.0000000), wk = 0.0030960 k( 101) = ( 0.1503268 0.2603737 -0.0000000), wk = 0.0030960 k( 102) = ( 0.1437908 0.2490531 -0.0000000), wk = 0.0030960 k( 103) = ( 0.1372549 0.2377325 -0.0000000), wk = 0.0030960 k( 104) = ( 0.1307190 0.2264119 -0.0000000), wk = 0.0030960 k( 105) = ( 0.1241830 0.2150913 -0.0000000), wk = 0.0030960 k( 106) = ( 0.1176471 0.2037707 -0.0000000), wk = 0.0030960 k( 107) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0030960 k( 108) = ( 0.1045752 0.1811295 -0.0000000), wk = 0.0030960 k( 109) = ( 0.0980392 0.1698089 -0.0000000), wk = 0.0030960 k( 110) = ( 0.0915033 0.1584883 -0.0000000), wk = 0.0030960 k( 111) = ( 0.0849673 0.1471677 -0.0000000), wk = 0.0030960 k( 112) = ( 0.0784314 0.1358471 -0.0000000), wk = 0.0030960 k( 113) = ( 0.0718954 0.1245265 -0.0000000), wk = 0.0030960 k( 114) = ( 0.0653595 0.1132059 -0.0000000), wk = 0.0030960 k( 115) = ( 0.0588235 0.1018853 -0.0000000), wk = 0.0030960 k( 116) = ( 0.0522876 0.0905647 -0.0000000), wk = 0.0030960 k( 117) = ( 0.0457516 0.0792441 -0.0000000), wk = 0.0030960 k( 118) = ( 0.0392157 0.0679236 -0.0000000), wk = 0.0030960 k( 119) = ( 0.0326797 0.0566030 -0.0000000), wk = 0.0030960 k( 120) = ( 0.0261438 0.0452824 -0.0000000), wk = 0.0030960 k( 121) = ( 0.0196078 0.0339618 -0.0000000), wk = 0.0030960 k( 122) = ( 0.0130719 0.0226412 -0.0000000), wk = 0.0030960 k( 123) = ( 0.0065359 0.0113206 -0.0000000), wk = 0.0030960 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 126) = ( 0.0000000 0.0000000 0.0126718), wk = 0.0030960 k( 127) = ( 0.0000000 0.0000000 0.0253436), wk = 0.0030960 k( 128) = ( 0.0000000 0.0000000 0.0380155), wk = 0.0030960 k( 129) = ( 0.0000000 0.0000000 0.0506873), wk = 0.0030960 k( 130) = ( 0.0000000 0.0000000 0.0633591), wk = 0.0030960 k( 131) = ( 0.0000000 0.0000000 0.0760309), wk = 0.0030960 k( 132) = ( 0.0000000 0.0000000 0.0887027), wk = 0.0030960 k( 133) = ( 0.0000000 0.0000000 0.1013746), wk = 0.0030960 k( 134) = ( 0.0000000 0.0000000 0.1140464), wk = 0.0030960 k( 135) = ( 0.0000000 0.0000000 0.1267182), wk = 0.0030960 k( 136) = ( 0.0000000 0.0000000 0.1393900), wk = 0.0030960 k( 137) = ( 0.0000000 0.0000000 0.1520619), wk = 0.0030960 k( 138) = ( 0.0000000 0.0000000 0.1647337), wk = 0.0030960 k( 139) = ( 0.0000000 0.0000000 0.1774055), wk = 0.0030960 k( 140) = ( 0.0000000 0.0000000 0.1900773), wk = 0.0030960 k( 141) = ( 0.0000000 0.0000000 0.2027491), wk = 0.0030960 k( 142) = ( 0.0000000 0.0000000 0.2154210), wk = 0.0030960 k( 143) = ( 0.0000000 0.0000000 0.2280928), wk = 0.0030960 k( 144) = ( 0.0000000 0.0000000 0.2407646), wk = 0.0030960 k( 145) = ( 0.0000000 0.0000000 0.2534364), wk = 0.0030960 k( 146) = ( 0.0000000 0.0000000 0.2661082), wk = 0.0030960 k( 147) = ( 0.0000000 0.0000000 0.2787801), wk = 0.0030960 k( 148) = ( 0.0000000 0.0000000 0.2914519), wk = 0.0030960 k( 149) = ( 0.0000000 0.0000000 0.3041237), wk = 0.0030960 k( 150) = ( 0.0000000 0.0000000 0.3041237), wk = 0.0030960 k( 151) = ( 0.0113636 0.0065608 0.3041237), wk = 0.0030960 k( 152) = ( 0.0227273 0.0131216 0.3041237), wk = 0.0030960 k( 153) = ( 0.0340909 0.0196824 0.3041237), wk = 0.0030960 k( 154) = ( 0.0454546 0.0262432 0.3041237), wk = 0.0030960 k( 155) = ( 0.0568182 0.0328040 0.3041237), wk = 0.0030960 k( 156) = ( 0.0681818 0.0393648 0.3041237), wk = 0.0030960 k( 157) = ( 0.0795455 0.0459256 0.3041237), wk = 0.0030960 k( 158) = ( 0.0909091 0.0524864 0.3041237), wk = 0.0030960 k( 159) = ( 0.1022727 0.0590472 0.3041237), wk = 0.0030960 k( 160) = ( 0.1136364 0.0656080 0.3041237), wk = 0.0030960 k( 161) = ( 0.1250000 0.0721688 0.3041237), wk = 0.0030960 k( 162) = ( 0.1363636 0.0787296 0.3041237), wk = 0.0030960 k( 163) = ( 0.1477273 0.0852904 0.3041237), wk = 0.0030960 k( 164) = ( 0.1590909 0.0918512 0.3041237), wk = 0.0030960 k( 165) = ( 0.1704546 0.0984120 0.3041237), wk = 0.0030960 k( 166) = ( 0.1818182 0.1049728 0.3041237), wk = 0.0030960 k( 167) = ( 0.1931818 0.1115336 0.3041237), wk = 0.0030960 k( 168) = ( 0.2045454 0.1180944 0.3041237), wk = 0.0030960 k( 169) = ( 0.2159091 0.1246552 0.3041237), wk = 0.0030960 k( 170) = ( 0.2272727 0.1312160 0.3041237), wk = 0.0030960 k( 171) = ( 0.2386364 0.1377768 0.3041237), wk = 0.0030960 k( 172) = ( 0.2500000 0.1443376 0.3041237), wk = 0.0030960 k( 173) = ( 0.2613636 0.1508984 0.3041237), wk = 0.0030960 k( 174) = ( 0.2727273 0.1574592 0.3041237), wk = 0.0030960 k( 175) = ( 0.2840909 0.1640200 0.3041237), wk = 0.0030960 k( 176) = ( 0.2954545 0.1705808 0.3041237), wk = 0.0030960 k( 177) = ( 0.3068182 0.1771416 0.3041237), wk = 0.0030960 k( 178) = ( 0.3181818 0.1837024 0.3041237), wk = 0.0030960 k( 179) = ( 0.3295455 0.1902632 0.3041237), wk = 0.0030960 k( 180) = ( 0.3409091 0.1968240 0.3041237), wk = 0.0030960 k( 181) = ( 0.3522727 0.2033848 0.3041237), wk = 0.0030960 k( 182) = ( 0.3636364 0.2099456 0.3041237), wk = 0.0030960 k( 183) = ( 0.3750000 0.2165064 0.3041237), wk = 0.0030960 k( 184) = ( 0.3863636 0.2230672 0.3041237), wk = 0.0030960 k( 185) = ( 0.3977273 0.2296279 0.3041237), wk = 0.0030960 k( 186) = ( 0.4090909 0.2361887 0.3041237), wk = 0.0030960 k( 187) = ( 0.4204545 0.2427495 0.3041237), wk = 0.0030960 k( 188) = ( 0.4318182 0.2493103 0.3041237), wk = 0.0030960 k( 189) = ( 0.4431818 0.2558711 0.3041237), wk = 0.0030960 k( 190) = ( 0.4545455 0.2624319 0.3041237), wk = 0.0030960 k( 191) = ( 0.4659091 0.2689927 0.3041237), wk = 0.0030960 k( 192) = ( 0.4772727 0.2755535 0.3041237), wk = 0.0030960 k( 193) = ( 0.4886364 0.2821143 0.3041237), wk = 0.0030960 k( 194) = ( 0.5000000 0.2886751 0.3041237), wk = 0.0030960 k( 195) = ( 0.5000000 0.2886751 0.3041237), wk = 0.0030960 k( 196) = ( 0.4935897 0.2997780 0.3041237), wk = 0.0030960 k( 197) = ( 0.4871795 0.3108809 0.3041237), wk = 0.0030960 k( 198) = ( 0.4807692 0.3219838 0.3041237), wk = 0.0030960 k( 199) = ( 0.4743590 0.3330867 0.3041237), wk = 0.0030960 k( 200) = ( 0.4679487 0.3441896 0.3041237), wk = 0.0030960 k( 201) = ( 0.4615385 0.3552925 0.3041237), wk = 0.0030960 k( 202) = ( 0.4551282 0.3663954 0.3041237), wk = 0.0030960 k( 203) = ( 0.4487179 0.3774983 0.3041237), wk = 0.0030960 k( 204) = ( 0.4423077 0.3886011 0.3041237), wk = 0.0030960 k( 205) = ( 0.4358974 0.3997040 0.3041237), wk = 0.0030960 k( 206) = ( 0.4294872 0.4108069 0.3041237), wk = 0.0030960 k( 207) = ( 0.4230769 0.4219098 0.3041237), wk = 0.0030960 k( 208) = ( 0.4166667 0.4330127 0.3041237), wk = 0.0030960 k( 209) = ( 0.4102564 0.4441156 0.3041237), wk = 0.0030960 k( 210) = ( 0.4038462 0.4552185 0.3041237), wk = 0.0030960 k( 211) = ( 0.3974359 0.4663214 0.3041237), wk = 0.0030960 k( 212) = ( 0.3910256 0.4774243 0.3041237), wk = 0.0030960 k( 213) = ( 0.3846154 0.4885271 0.3041237), wk = 0.0030960 k( 214) = ( 0.3782051 0.4996300 0.3041237), wk = 0.0030960 k( 215) = ( 0.3717949 0.5107329 0.3041237), wk = 0.0030960 k( 216) = ( 0.3653846 0.5218358 0.3041237), wk = 0.0030960 k( 217) = ( 0.3589744 0.5329387 0.3041237), wk = 0.0030960 k( 218) = ( 0.3525641 0.5440416 0.3041237), wk = 0.0030960 k( 219) = ( 0.3461538 0.5551445 0.3041237), wk = 0.0030960 k( 220) = ( 0.3397436 0.5662474 0.3041237), wk = 0.0030960 k( 221) = ( 0.3333333 0.5773503 0.3041237), wk = 0.0030960 k( 222) = ( 0.3333333 0.5773503 0.3041237), wk = 0.0030960 k( 223) = ( 0.3267974 0.5660297 0.3041237), wk = 0.0030960 k( 224) = ( 0.3202614 0.5547091 0.3041237), wk = 0.0030960 k( 225) = ( 0.3137255 0.5433885 0.3041237), wk = 0.0030960 k( 226) = ( 0.3071895 0.5320679 0.3041237), wk = 0.0030960 k( 227) = ( 0.3006536 0.5207473 0.3041237), wk = 0.0030960 k( 228) = ( 0.2941177 0.5094267 0.3041237), wk = 0.0030960 k( 229) = ( 0.2875817 0.4981061 0.3041237), wk = 0.0030960 k( 230) = ( 0.2810457 0.4867855 0.3041237), wk = 0.0030960 k( 231) = ( 0.2745098 0.4754649 0.3041237), wk = 0.0030960 k( 232) = ( 0.2679739 0.4641443 0.3041237), wk = 0.0030960 k( 233) = ( 0.2614379 0.4528237 0.3041237), wk = 0.0030960 k( 234) = ( 0.2549020 0.4415031 0.3041237), wk = 0.0030960 k( 235) = ( 0.2483660 0.4301825 0.3041237), wk = 0.0030960 k( 236) = ( 0.2418301 0.4188620 0.3041237), wk = 0.0030960 k( 237) = ( 0.2352941 0.4075414 0.3041237), wk = 0.0030960 k( 238) = ( 0.2287582 0.3962208 0.3041237), wk = 0.0030960 k( 239) = ( 0.2222222 0.3849002 0.3041237), wk = 0.0030960 k( 240) = ( 0.2156863 0.3735796 0.3041237), wk = 0.0030960 k( 241) = ( 0.2091503 0.3622590 0.3041237), wk = 0.0030960 k( 242) = ( 0.2026144 0.3509384 0.3041237), wk = 0.0030960 k( 243) = ( 0.1960784 0.3396178 0.3041237), wk = 0.0030960 k( 244) = ( 0.1895425 0.3282972 0.3041237), wk = 0.0030960 k( 245) = ( 0.1830065 0.3169766 0.3041237), wk = 0.0030960 k( 246) = ( 0.1764706 0.3056560 0.3041237), wk = 0.0030960 k( 247) = ( 0.1699346 0.2943354 0.3041237), wk = 0.0030960 k( 248) = ( 0.1633987 0.2830148 0.3041237), wk = 0.0030960 k( 249) = ( 0.1568627 0.2716943 0.3041237), wk = 0.0030960 k( 250) = ( 0.1503268 0.2603737 0.3041237), wk = 0.0030960 k( 251) = ( 0.1437908 0.2490531 0.3041237), wk = 0.0030960 k( 252) = ( 0.1372549 0.2377325 0.3041237), wk = 0.0030960 k( 253) = ( 0.1307190 0.2264119 0.3041237), wk = 0.0030960 k( 254) = ( 0.1241830 0.2150913 0.3041237), wk = 0.0030960 k( 255) = ( 0.1176471 0.2037707 0.3041237), wk = 0.0030960 k( 256) = ( 0.1111111 0.1924501 0.3041237), wk = 0.0030960 k( 257) = ( 0.1045752 0.1811295 0.3041237), wk = 0.0030960 k( 258) = ( 0.0980392 0.1698089 0.3041237), wk = 0.0030960 k( 259) = ( 0.0915033 0.1584883 0.3041237), wk = 0.0030960 k( 260) = ( 0.0849673 0.1471677 0.3041237), wk = 0.0030960 k( 261) = ( 0.0784314 0.1358471 0.3041237), wk = 0.0030960 k( 262) = ( 0.0718954 0.1245265 0.3041237), wk = 0.0030960 k( 263) = ( 0.0653595 0.1132059 0.3041237), wk = 0.0030960 k( 264) = ( 0.0588235 0.1018853 0.3041237), wk = 0.0030960 k( 265) = ( 0.0522876 0.0905647 0.3041237), wk = 0.0030960 k( 266) = ( 0.0457516 0.0792441 0.3041237), wk = 0.0030960 k( 267) = ( 0.0392157 0.0679236 0.3041237), wk = 0.0030960 k( 268) = ( 0.0326797 0.0566030 0.3041237), wk = 0.0030960 k( 269) = ( 0.0261438 0.0452824 0.3041237), wk = 0.0030960 k( 270) = ( 0.0196078 0.0339618 0.3041237), wk = 0.0030960 k( 271) = ( 0.0130719 0.0226412 0.3041237), wk = 0.0030960 k( 272) = ( 0.0065359 0.0113206 0.3041237), wk = 0.0030960 k( 273) = ( 0.0000000 0.0000000 0.3041237), wk = 0.0030960 k( 274) = ( 0.5000000 0.2886751 0.3041237), wk = 0.0030960 k( 275) = ( 0.5000000 0.2886751 0.2914519), wk = 0.0030960 k( 276) = ( 0.5000000 0.2886751 0.2787801), wk = 0.0030960 k( 277) = ( 0.5000000 0.2886751 0.2661082), wk = 0.0030960 k( 278) = ( 0.5000000 0.2886751 0.2534364), wk = 0.0030960 k( 279) = ( 0.5000000 0.2886751 0.2407646), wk = 0.0030960 k( 280) = ( 0.5000000 0.2886751 0.2280928), wk = 0.0030960 k( 281) = ( 0.5000000 0.2886751 0.2154210), wk = 0.0030960 k( 282) = ( 0.5000000 0.2886751 0.2027491), wk = 0.0030960 k( 283) = ( 0.5000000 0.2886751 0.1900773), wk = 0.0030960 k( 284) = ( 0.5000000 0.2886751 0.1774055), wk = 0.0030960 k( 285) = ( 0.5000000 0.2886751 0.1647337), wk = 0.0030960 k( 286) = ( 0.5000000 0.2886751 0.1520619), wk = 0.0030960 k( 287) = ( 0.5000000 0.2886751 0.1393900), wk = 0.0030960 k( 288) = ( 0.5000000 0.2886751 0.1267182), wk = 0.0030960 k( 289) = ( 0.5000000 0.2886751 0.1140464), wk = 0.0030960 k( 290) = ( 0.5000000 0.2886751 0.1013746), wk = 0.0030960 k( 291) = ( 0.5000000 0.2886751 0.0887027), wk = 0.0030960 k( 292) = ( 0.5000000 0.2886751 0.0760309), wk = 0.0030960 k( 293) = ( 0.5000000 0.2886751 0.0633591), wk = 0.0030960 k( 294) = ( 0.5000000 0.2886751 0.0506873), wk = 0.0030960 k( 295) = ( 0.5000000 0.2886751 0.0380155), wk = 0.0030960 k( 296) = ( 0.5000000 0.2886751 0.0253436), wk = 0.0030960 k( 297) = ( 0.5000000 0.2886751 0.0126718), wk = 0.0030960 k( 298) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030960 k( 299) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030960 k( 300) = ( 0.3333333 0.5773503 0.0126718), wk = 0.0030960 k( 301) = ( 0.3333333 0.5773503 0.0253436), wk = 0.0030960 k( 302) = ( 0.3333333 0.5773503 0.0380155), wk = 0.0030960 k( 303) = ( 0.3333333 0.5773503 0.0506873), wk = 0.0030960 k( 304) = ( 0.3333333 0.5773503 0.0633591), wk = 0.0030960 k( 305) = ( 0.3333333 0.5773503 0.0760309), wk = 0.0030960 k( 306) = ( 0.3333333 0.5773503 0.0887027), wk = 0.0030960 k( 307) = ( 0.3333333 0.5773503 0.1013746), wk = 0.0030960 k( 308) = ( 0.3333333 0.5773503 0.1140464), wk = 0.0030960 k( 309) = ( 0.3333333 0.5773503 0.1267182), wk = 0.0030960 k( 310) = ( 0.3333333 0.5773503 0.1393900), wk = 0.0030960 k( 311) = ( 0.3333333 0.5773503 0.1520619), wk = 0.0030960 k( 312) = ( 0.3333333 0.5773503 0.1647337), wk = 0.0030960 k( 313) = ( 0.3333333 0.5773503 0.1774055), wk = 0.0030960 k( 314) = ( 0.3333333 0.5773503 0.1900773), wk = 0.0030960 k( 315) = ( 0.3333333 0.5773503 0.2027491), wk = 0.0030960 k( 316) = ( 0.3333333 0.5773503 0.2154210), wk = 0.0030960 k( 317) = ( 0.3333333 0.5773503 0.2280928), wk = 0.0030960 k( 318) = ( 0.3333333 0.5773503 0.2407646), wk = 0.0030960 k( 319) = ( 0.3333333 0.5773503 0.2534364), wk = 0.0030960 k( 320) = ( 0.3333333 0.5773503 0.2661082), wk = 0.0030960 k( 321) = ( 0.3333333 0.5773503 0.2787801), wk = 0.0030960 k( 322) = ( 0.3333333 0.5773503 0.2914519), wk = 0.0030960 k( 323) = ( 0.3333333 0.5773503 0.3041237), wk = 0.0030960 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 2) = ( 0.0113636 -0.0000000 -0.0000000), wk = 0.0030960 k( 3) = ( 0.0227273 0.0000000 0.0000000), wk = 0.0030960 k( 4) = ( 0.0340909 0.0000000 -0.0000000), wk = 0.0030960 k( 5) = ( 0.0454546 0.0000000 0.0000000), wk = 0.0030960 k( 6) = ( 0.0568182 0.0000000 -0.0000000), wk = 0.0030960 k( 7) = ( 0.0681818 0.0000000 -0.0000000), wk = 0.0030960 k( 8) = ( 0.0795455 0.0000000 0.0000000), wk = 0.0030960 k( 9) = ( 0.0909091 0.0000000 0.0000000), wk = 0.0030960 k( 10) = ( 0.1022727 0.0000000 -0.0000000), wk = 0.0030960 k( 11) = ( 0.1136364 0.0000000 -0.0000000), wk = 0.0030960 k( 12) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0030960 k( 13) = ( 0.1363636 0.0000000 -0.0000000), wk = 0.0030960 k( 14) = ( 0.1477273 0.0000000 -0.0000000), wk = 0.0030960 k( 15) = ( 0.1590909 0.0000000 -0.0000000), wk = 0.0030960 k( 16) = ( 0.1704546 0.0000000 -0.0000000), wk = 0.0030960 k( 17) = ( 0.1818182 0.0000000 0.0000000), wk = 0.0030960 k( 18) = ( 0.1931818 0.0000000 0.0000000), wk = 0.0030960 k( 19) = ( 0.2045454 0.0000000 -0.0000000), wk = 0.0030960 k( 20) = ( 0.2159091 -0.0000000 -0.0000000), wk = 0.0030960 k( 21) = ( 0.2272727 0.0000000 -0.0000000), wk = 0.0030960 k( 22) = ( 0.2386364 0.0000000 0.0000000), wk = 0.0030960 k( 23) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0030960 k( 24) = ( 0.2613636 -0.0000000 -0.0000000), wk = 0.0030960 k( 25) = ( 0.2727273 -0.0000000 -0.0000000), wk = 0.0030960 k( 26) = ( 0.2840909 -0.0000000 -0.0000000), wk = 0.0030960 k( 27) = ( 0.2954545 0.0000000 -0.0000000), wk = 0.0030960 k( 28) = ( 0.3068182 0.0000000 0.0000000), wk = 0.0030960 k( 29) = ( 0.3181818 0.0000000 -0.0000000), wk = 0.0030960 k( 30) = ( 0.3295455 0.0000000 -0.0000000), wk = 0.0030960 k( 31) = ( 0.3409091 -0.0000000 -0.0000000), wk = 0.0030960 k( 32) = ( 0.3522727 0.0000000 -0.0000000), wk = 0.0030960 k( 33) = ( 0.3636364 0.0000000 0.0000000), wk = 0.0030960 k( 34) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0030960 k( 35) = ( 0.3863636 0.0000000 0.0000000), wk = 0.0030960 k( 36) = ( 0.3977273 0.0000000 0.0000000), wk = 0.0030960 k( 37) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0030960 k( 38) = ( 0.4204545 0.0000000 -0.0000000), wk = 0.0030960 k( 39) = ( 0.4318182 -0.0000000 -0.0000000), wk = 0.0030960 k( 40) = ( 0.4431818 0.0000000 0.0000000), wk = 0.0030960 k( 41) = ( 0.4545455 0.0000000 -0.0000000), wk = 0.0030960 k( 42) = ( 0.4659091 -0.0000000 -0.0000000), wk = 0.0030960 k( 43) = ( 0.4772727 0.0000000 -0.0000000), wk = 0.0030960 k( 44) = ( 0.4886364 0.0000000 -0.0000000), wk = 0.0030960 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030960 k( 46) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030960 k( 47) = ( 0.4935897 0.0128205 -0.0000000), wk = 0.0030960 k( 48) = ( 0.4871795 0.0256410 -0.0000000), wk = 0.0030960 k( 49) = ( 0.4807692 0.0384615 0.0000000), wk = 0.0030960 k( 50) = ( 0.4743590 0.0512821 -0.0000000), wk = 0.0030960 k( 51) = ( 0.4679487 0.0641026 -0.0000000), wk = 0.0030960 k( 52) = ( 0.4615385 0.0769231 0.0000000), wk = 0.0030960 k( 53) = ( 0.4551282 0.0897436 -0.0000000), wk = 0.0030960 k( 54) = ( 0.4487179 0.1025641 -0.0000000), wk = 0.0030960 k( 55) = ( 0.4423077 0.1153846 0.0000000), wk = 0.0030960 k( 56) = ( 0.4358974 0.1282051 0.0000000), wk = 0.0030960 k( 57) = ( 0.4294872 0.1410256 0.0000000), wk = 0.0030960 k( 58) = ( 0.4230769 0.1538462 -0.0000000), wk = 0.0030960 k( 59) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0030960 k( 60) = ( 0.4102564 0.1794872 0.0000000), wk = 0.0030960 k( 61) = ( 0.4038462 0.1923077 0.0000000), wk = 0.0030960 k( 62) = ( 0.3974359 0.2051282 0.0000000), wk = 0.0030960 k( 63) = ( 0.3910256 0.2179487 0.0000000), wk = 0.0030960 k( 64) = ( 0.3846154 0.2307692 0.0000000), wk = 0.0030960 k( 65) = ( 0.3782051 0.2435897 0.0000000), wk = 0.0030960 k( 66) = ( 0.3717949 0.2564103 0.0000000), wk = 0.0030960 k( 67) = ( 0.3653846 0.2692308 0.0000000), wk = 0.0030960 k( 68) = ( 0.3589744 0.2820513 -0.0000000), wk = 0.0030960 k( 69) = ( 0.3525641 0.2948718 0.0000000), wk = 0.0030960 k( 70) = ( 0.3461538 0.3076923 0.0000000), wk = 0.0030960 k( 71) = ( 0.3397436 0.3205128 0.0000000), wk = 0.0030960 k( 72) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030960 k( 73) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030960 k( 74) = ( 0.3267974 0.3267974 0.0000000), wk = 0.0030960 k( 75) = ( 0.3202614 0.3202614 0.0000000), wk = 0.0030960 k( 76) = ( 0.3137255 0.3137255 0.0000000), wk = 0.0030960 k( 77) = ( 0.3071895 0.3071895 0.0000000), wk = 0.0030960 k( 78) = ( 0.3006536 0.3006536 0.0000000), wk = 0.0030960 k( 79) = ( 0.2941177 0.2941177 0.0000000), wk = 0.0030960 k( 80) = ( 0.2875817 0.2875817 -0.0000000), wk = 0.0030960 k( 81) = ( 0.2810457 0.2810458 0.0000000), wk = 0.0030960 k( 82) = ( 0.2745098 0.2745098 -0.0000000), wk = 0.0030960 k( 83) = ( 0.2679739 0.2679739 0.0000000), wk = 0.0030960 k( 84) = ( 0.2614379 0.2614379 -0.0000000), wk = 0.0030960 k( 85) = ( 0.2549020 0.2549020 0.0000000), wk = 0.0030960 k( 86) = ( 0.2483660 0.2483660 0.0000000), wk = 0.0030960 k( 87) = ( 0.2418301 0.2418301 -0.0000000), wk = 0.0030960 k( 88) = ( 0.2352941 0.2352941 0.0000000), wk = 0.0030960 k( 89) = ( 0.2287582 0.2287582 -0.0000000), wk = 0.0030960 k( 90) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0030960 k( 91) = ( 0.2156863 0.2156863 -0.0000000), wk = 0.0030960 k( 92) = ( 0.2091503 0.2091503 0.0000000), wk = 0.0030960 k( 93) = ( 0.2026144 0.2026144 -0.0000000), wk = 0.0030960 k( 94) = ( 0.1960784 0.1960784 0.0000000), wk = 0.0030960 k( 95) = ( 0.1895425 0.1895425 0.0000000), wk = 0.0030960 k( 96) = ( 0.1830065 0.1830065 -0.0000000), wk = 0.0030960 k( 97) = ( 0.1764706 0.1764706 -0.0000000), wk = 0.0030960 k( 98) = ( 0.1699346 0.1699346 0.0000000), wk = 0.0030960 k( 99) = ( 0.1633987 0.1633987 -0.0000000), wk = 0.0030960 k( 100) = ( 0.1568627 0.1568628 0.0000000), wk = 0.0030960 k( 101) = ( 0.1503268 0.1503268 0.0000000), wk = 0.0030960 k( 102) = ( 0.1437908 0.1437909 -0.0000000), wk = 0.0030960 k( 103) = ( 0.1372549 0.1372549 -0.0000000), wk = 0.0030960 k( 104) = ( 0.1307190 0.1307190 -0.0000000), wk = 0.0030960 k( 105) = ( 0.1241830 0.1241830 -0.0000000), wk = 0.0030960 k( 106) = ( 0.1176471 0.1176471 0.0000000), wk = 0.0030960 k( 107) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0030960 k( 108) = ( 0.1045752 0.1045752 -0.0000000), wk = 0.0030960 k( 109) = ( 0.0980392 0.0980392 -0.0000000), wk = 0.0030960 k( 110) = ( 0.0915033 0.0915033 -0.0000000), wk = 0.0030960 k( 111) = ( 0.0849673 0.0849673 0.0000000), wk = 0.0030960 k( 112) = ( 0.0784314 0.0784314 -0.0000000), wk = 0.0030960 k( 113) = ( 0.0718954 0.0718954 -0.0000000), wk = 0.0030960 k( 114) = ( 0.0653595 0.0653595 0.0000000), wk = 0.0030960 k( 115) = ( 0.0588235 0.0588235 0.0000000), wk = 0.0030960 k( 116) = ( 0.0522876 0.0522876 -0.0000000), wk = 0.0030960 k( 117) = ( 0.0457516 0.0457516 -0.0000000), wk = 0.0030960 k( 118) = ( 0.0392157 0.0392157 0.0000000), wk = 0.0030960 k( 119) = ( 0.0326797 0.0326797 0.0000000), wk = 0.0030960 k( 120) = ( 0.0261438 0.0261438 -0.0000000), wk = 0.0030960 k( 121) = ( 0.0196078 0.0196078 0.0000000), wk = 0.0030960 k( 122) = ( 0.0130719 0.0130719 -0.0000000), wk = 0.0030960 k( 123) = ( 0.0065359 0.0065359 -0.0000000), wk = 0.0030960 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 126) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0030960 k( 127) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0030960 k( 128) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0030960 k( 129) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030960 k( 130) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0030960 k( 131) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030960 k( 132) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0030960 k( 133) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030960 k( 134) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0030960 k( 135) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0030960 k( 136) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0030960 k( 137) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030960 k( 138) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0030960 k( 139) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0030960 k( 140) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0030960 k( 141) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030960 k( 142) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0030960 k( 143) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030960 k( 144) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0030960 k( 145) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030960 k( 146) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0030960 k( 147) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0030960 k( 148) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0030960 k( 149) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030960 k( 150) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030960 k( 151) = ( 0.0113636 -0.0000000 0.5000000), wk = 0.0030960 k( 152) = ( 0.0227273 0.0000000 0.5000000), wk = 0.0030960 k( 153) = ( 0.0340909 0.0000000 0.5000000), wk = 0.0030960 k( 154) = ( 0.0454546 0.0000000 0.5000000), wk = 0.0030960 k( 155) = ( 0.0568182 0.0000000 0.5000000), wk = 0.0030960 k( 156) = ( 0.0681818 0.0000000 0.5000000), wk = 0.0030960 k( 157) = ( 0.0795455 0.0000000 0.5000000), wk = 0.0030960 k( 158) = ( 0.0909091 0.0000000 0.5000000), wk = 0.0030960 k( 159) = ( 0.1022727 0.0000000 0.5000000), wk = 0.0030960 k( 160) = ( 0.1136364 0.0000000 0.5000000), wk = 0.0030960 k( 161) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0030960 k( 162) = ( 0.1363636 0.0000000 0.5000000), wk = 0.0030960 k( 163) = ( 0.1477273 0.0000000 0.5000000), wk = 0.0030960 k( 164) = ( 0.1590909 0.0000000 0.5000000), wk = 0.0030960 k( 165) = ( 0.1704546 0.0000000 0.5000000), wk = 0.0030960 k( 166) = ( 0.1818182 0.0000000 0.5000000), wk = 0.0030960 k( 167) = ( 0.1931818 0.0000000 0.5000000), wk = 0.0030960 k( 168) = ( 0.2045454 0.0000000 0.5000000), wk = 0.0030960 k( 169) = ( 0.2159091 -0.0000000 0.5000000), wk = 0.0030960 k( 170) = ( 0.2272727 0.0000000 0.5000000), wk = 0.0030960 k( 171) = ( 0.2386364 0.0000000 0.5000000), wk = 0.0030960 k( 172) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0030960 k( 173) = ( 0.2613636 -0.0000000 0.5000000), wk = 0.0030960 k( 174) = ( 0.2727273 -0.0000000 0.5000000), wk = 0.0030960 k( 175) = ( 0.2840909 -0.0000000 0.5000000), wk = 0.0030960 k( 176) = ( 0.2954545 0.0000000 0.5000000), wk = 0.0030960 k( 177) = ( 0.3068182 0.0000000 0.5000000), wk = 0.0030960 k( 178) = ( 0.3181818 0.0000000 0.5000000), wk = 0.0030960 k( 179) = ( 0.3295455 0.0000000 0.5000000), wk = 0.0030960 k( 180) = ( 0.3409091 -0.0000000 0.5000000), wk = 0.0030960 k( 181) = ( 0.3522727 0.0000000 0.5000000), wk = 0.0030960 k( 182) = ( 0.3636364 0.0000000 0.5000000), wk = 0.0030960 k( 183) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0030960 k( 184) = ( 0.3863636 0.0000000 0.5000000), wk = 0.0030960 k( 185) = ( 0.3977273 0.0000000 0.5000000), wk = 0.0030960 k( 186) = ( 0.4090909 0.0000000 0.5000000), wk = 0.0030960 k( 187) = ( 0.4204545 0.0000000 0.5000000), wk = 0.0030960 k( 188) = ( 0.4318182 -0.0000000 0.5000000), wk = 0.0030960 k( 189) = ( 0.4431818 0.0000000 0.5000000), wk = 0.0030960 k( 190) = ( 0.4545455 0.0000000 0.5000000), wk = 0.0030960 k( 191) = ( 0.4659091 -0.0000000 0.5000000), wk = 0.0030960 k( 192) = ( 0.4772727 0.0000000 0.5000000), wk = 0.0030960 k( 193) = ( 0.4886364 0.0000000 0.5000000), wk = 0.0030960 k( 194) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030960 k( 195) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030960 k( 196) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0030960 k( 197) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0030960 k( 198) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0030960 k( 199) = ( 0.4743590 0.0512821 0.5000000), wk = 0.0030960 k( 200) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0030960 k( 201) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0030960 k( 202) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0030960 k( 203) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0030960 k( 204) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0030960 k( 205) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0030960 k( 206) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0030960 k( 207) = ( 0.4230769 0.1538462 0.5000000), wk = 0.0030960 k( 208) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0030960 k( 209) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0030960 k( 210) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0030960 k( 211) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0030960 k( 212) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0030960 k( 213) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0030960 k( 214) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0030960 k( 215) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0030960 k( 216) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0030960 k( 217) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0030960 k( 218) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0030960 k( 219) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0030960 k( 220) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0030960 k( 221) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030960 k( 222) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030960 k( 223) = ( 0.3267974 0.3267974 0.5000000), wk = 0.0030960 k( 224) = ( 0.3202614 0.3202614 0.5000000), wk = 0.0030960 k( 225) = ( 0.3137255 0.3137255 0.5000000), wk = 0.0030960 k( 226) = ( 0.3071895 0.3071895 0.5000000), wk = 0.0030960 k( 227) = ( 0.3006536 0.3006536 0.5000000), wk = 0.0030960 k( 228) = ( 0.2941177 0.2941177 0.5000000), wk = 0.0030960 k( 229) = ( 0.2875817 0.2875817 0.5000000), wk = 0.0030960 k( 230) = ( 0.2810457 0.2810458 0.5000000), wk = 0.0030960 k( 231) = ( 0.2745098 0.2745098 0.5000000), wk = 0.0030960 k( 232) = ( 0.2679739 0.2679739 0.5000000), wk = 0.0030960 k( 233) = ( 0.2614379 0.2614379 0.5000000), wk = 0.0030960 k( 234) = ( 0.2549020 0.2549020 0.5000000), wk = 0.0030960 k( 235) = ( 0.2483660 0.2483660 0.5000000), wk = 0.0030960 k( 236) = ( 0.2418301 0.2418301 0.5000000), wk = 0.0030960 k( 237) = ( 0.2352941 0.2352941 0.5000000), wk = 0.0030960 k( 238) = ( 0.2287582 0.2287582 0.5000000), wk = 0.0030960 k( 239) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0030960 k( 240) = ( 0.2156863 0.2156863 0.5000000), wk = 0.0030960 k( 241) = ( 0.2091503 0.2091503 0.5000000), wk = 0.0030960 k( 242) = ( 0.2026144 0.2026144 0.5000000), wk = 0.0030960 k( 243) = ( 0.1960784 0.1960784 0.5000000), wk = 0.0030960 k( 244) = ( 0.1895425 0.1895425 0.5000000), wk = 0.0030960 k( 245) = ( 0.1830065 0.1830065 0.5000000), wk = 0.0030960 k( 246) = ( 0.1764706 0.1764706 0.5000000), wk = 0.0030960 k( 247) = ( 0.1699346 0.1699346 0.5000000), wk = 0.0030960 k( 248) = ( 0.1633987 0.1633987 0.5000000), wk = 0.0030960 k( 249) = ( 0.1568627 0.1568628 0.5000000), wk = 0.0030960 k( 250) = ( 0.1503268 0.1503268 0.5000000), wk = 0.0030960 k( 251) = ( 0.1437908 0.1437909 0.5000000), wk = 0.0030960 k( 252) = ( 0.1372549 0.1372549 0.5000000), wk = 0.0030960 k( 253) = ( 0.1307190 0.1307190 0.5000000), wk = 0.0030960 k( 254) = ( 0.1241830 0.1241830 0.5000000), wk = 0.0030960 k( 255) = ( 0.1176471 0.1176471 0.5000000), wk = 0.0030960 k( 256) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0030960 k( 257) = ( 0.1045752 0.1045752 0.5000000), wk = 0.0030960 k( 258) = ( 0.0980392 0.0980392 0.5000000), wk = 0.0030960 k( 259) = ( 0.0915033 0.0915033 0.5000000), wk = 0.0030960 k( 260) = ( 0.0849673 0.0849673 0.5000000), wk = 0.0030960 k( 261) = ( 0.0784314 0.0784314 0.5000000), wk = 0.0030960 k( 262) = ( 0.0718954 0.0718954 0.5000000), wk = 0.0030960 k( 263) = ( 0.0653595 0.0653595 0.5000000), wk = 0.0030960 k( 264) = ( 0.0588235 0.0588235 0.5000000), wk = 0.0030960 k( 265) = ( 0.0522876 0.0522876 0.5000000), wk = 0.0030960 k( 266) = ( 0.0457516 0.0457516 0.5000000), wk = 0.0030960 k( 267) = ( 0.0392157 0.0392157 0.5000000), wk = 0.0030960 k( 268) = ( 0.0326797 0.0326797 0.5000000), wk = 0.0030960 k( 269) = ( 0.0261438 0.0261438 0.5000000), wk = 0.0030960 k( 270) = ( 0.0196078 0.0196078 0.5000000), wk = 0.0030960 k( 271) = ( 0.0130719 0.0130719 0.5000000), wk = 0.0030960 k( 272) = ( 0.0065359 0.0065359 0.5000000), wk = 0.0030960 k( 273) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030960 k( 274) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030960 k( 275) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0030960 k( 276) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0030960 k( 277) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0030960 k( 278) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0030960 k( 279) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0030960 k( 280) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0030960 k( 281) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0030960 k( 282) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0030960 k( 283) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0030960 k( 284) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0030960 k( 285) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0030960 k( 286) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0030960 k( 287) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0030960 k( 288) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0030960 k( 289) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0030960 k( 290) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0030960 k( 291) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0030960 k( 292) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0030960 k( 293) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0030960 k( 294) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0030960 k( 295) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0030960 k( 296) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0030960 k( 297) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0030960 k( 298) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030960 k( 299) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030960 k( 300) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0030960 k( 301) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0030960 k( 302) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0030960 k( 303) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0030960 k( 304) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0030960 k( 305) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0030960 k( 306) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0030960 k( 307) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0030960 k( 308) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0030960 k( 309) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0030960 k( 310) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0030960 k( 311) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0030960 k( 312) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0030960 k( 313) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0030960 k( 314) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0030960 k( 315) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030960 k( 316) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0030960 k( 317) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0030960 k( 318) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0030960 k( 319) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0030960 k( 320) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0030960 k( 321) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0030960 k( 322) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0030960 k( 323) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030960 Dense grid: 22047 G-vectors FFT dimensions: ( 32, 32, 54) Smooth grid: 20449 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 78, 26) NL pseudopotentials 0.05 Mb ( 39, 82) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 309) G-vector shells 0.00 Mb ( 159) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 78, 104) Each subspace H/S matrix 0.00 Mb ( 17, 17) Each matrix 0.07 Mb ( 82, 2, 26) The potential is recalculated from file : ./GeI2.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 4.8 secs Computing kpt #: 6 total cpu time spent up to now is 5.4 secs Computing kpt #: 7 total cpu time spent up to now is 6.0 secs Computing kpt #: 8 total cpu time spent up to now is 6.7 secs Computing kpt #: 9 total cpu time spent up to now is 7.7 secs Computing kpt #: 10 total cpu time spent up to now is 8.4 secs Computing kpt #: 11 total cpu time spent up to now is 8.9 secs Computing kpt #: 12 total cpu time spent up to now is 9.5 secs Computing kpt #: 13 total cpu time spent up to now is 10.1 secs Computing kpt #: 14 total cpu time spent up to now is 10.6 secs Computing kpt #: 15 total cpu time spent up to now is 11.1 secs Computing kpt #: 16 total cpu time spent up to now is 11.7 secs Computing kpt #: 17 total cpu time spent up to now is 12.2 secs Computing kpt #: 18 total cpu time spent up to now is 12.6 secs Computing kpt #: 19 total cpu time spent up to now is 13.1 secs Computing kpt #: 20 total cpu time spent up to now is 13.6 secs Computing kpt #: 21 total cpu time spent up to now is 14.0 secs Computing kpt #: 22 total cpu time spent up to now is 14.3 secs Computing kpt #: 23 total cpu time spent up to now is 14.7 secs Computing kpt #: 24 total cpu time spent up to now is 15.2 secs Computing kpt #: 25 total cpu time spent up to now is 15.7 secs Computing kpt #: 26 total cpu time spent up to now is 16.1 secs Computing kpt #: 27 total cpu time spent up to now is 16.5 secs Computing kpt #: 28 total cpu time spent up to now is 17.0 secs Computing kpt #: 29 total cpu time spent up to now is 17.4 secs Computing kpt #: 30 total cpu time spent up to now is 17.8 secs Computing kpt #: 31 total cpu time spent up to now is 18.3 secs Computing kpt #: 32 total cpu time spent up to now is 18.7 secs Computing kpt #: 33 total cpu time spent up to now is 19.1 secs Computing kpt #: 34 total cpu time spent up to now is 19.5 secs Computing kpt #: 35 total cpu time spent up to now is 19.8 secs Computing kpt #: 36 total cpu time spent up to now is 20.5 secs Computing kpt #: 37 total cpu time spent up to now is 20.9 secs Computing kpt #: 38 total cpu time spent up to now is 21.2 secs Computing kpt #: 39 total cpu time spent up to now is 21.5 secs Computing kpt #: 40 total cpu time spent up to now is 21.8 secs Computing kpt #: 41 total cpu time spent up to now is 22.2 secs Computing kpt #: 42 total cpu time spent up to now is 22.6 secs Computing kpt #: 43 total cpu time spent up to now is 23.1 secs Computing kpt #: 44 total cpu time spent up to now is 23.4 secs Computing kpt #: 45 total cpu time spent up to now is 23.8 secs Computing kpt #: 46 total cpu time spent up to now is 24.1 secs Computing kpt #: 47 total cpu time spent up to now is 24.3 secs Computing kpt #: 48 total cpu time spent up to now is 24.6 secs Computing kpt #: 49 total cpu time spent up to now is 24.9 secs Computing kpt #: 50 total cpu time spent up to now is 25.2 secs Computing kpt #: 51 total cpu time spent up to now is 25.5 secs Computing kpt #: 52 total cpu time spent up to now is 25.9 secs Computing kpt #: 53 total cpu time spent up to now is 26.3 secs Computing kpt #: 54 total cpu time spent up to now is 26.6 secs Computing kpt #: 55 total cpu time spent up to now is 26.9 secs Computing kpt #: 56 total cpu time spent up to now is 27.3 secs Computing kpt #: 57 total cpu time spent up to now is 27.6 secs Computing kpt #: 58 total cpu time spent up to now is 27.9 secs Computing kpt #: 59 total cpu time spent up to now is 28.3 secs Computing kpt #: 60 total cpu time spent up to now is 28.6 secs Computing kpt #: 61 total cpu time spent up to now is 29.0 secs Computing kpt #: 62 total cpu time spent up to now is 29.4 secs Computing kpt #: 63 total cpu time spent up to now is 29.9 secs Computing kpt #: 64 total cpu time spent up to now is 30.3 secs Computing kpt #: 65 total cpu time spent up to now is 30.7 secs Computing kpt #: 66 total cpu time spent up to now is 31.1 secs Computing kpt #: 67 total cpu time spent up to now is 31.6 secs Computing kpt #: 68 total cpu time spent up to now is 32.1 secs Computing kpt #: 69 total cpu time spent up to now is 32.5 secs Computing kpt #: 70 total cpu time spent up to now is 32.9 secs Computing kpt #: 71 total cpu time spent up to now is 33.3 secs Computing kpt #: 72 total cpu time spent up to now is 33.6 secs Computing kpt #: 73 total cpu time spent up to now is 34.0 secs Computing kpt #: 74 total cpu time spent up to now is 34.5 secs Computing kpt #: 75 total cpu time spent up to now is 34.9 secs Computing kpt #: 76 total cpu time spent up to now is 35.3 secs Computing kpt #: 77 total cpu time spent up to now is 35.7 secs Computing kpt #: 78 total cpu time spent up to now is 36.1 secs Computing kpt #: 79 total cpu time spent up to now is 36.5 secs Computing kpt #: 80 total cpu time spent up to now is 36.9 secs Computing kpt #: 81 total cpu time spent up to now is 37.4 secs Computing kpt #: 82 total cpu time spent up to now is 37.8 secs Computing kpt #: 83 total cpu time spent up to now is 38.2 secs Computing kpt #: 84 total cpu time spent up to now is 38.6 secs Computing kpt #: 85 total cpu time spent up to now is 39.1 secs Computing kpt #: 86 total cpu time spent up to now is 39.5 secs Computing kpt #: 87 total cpu time spent up to now is 39.9 secs Computing kpt #: 88 total cpu time spent up to now is 40.2 secs Computing kpt #: 89 total cpu time spent up to now is 40.7 secs Computing kpt #: 90 total cpu time spent up to now is 41.1 secs Computing kpt #: 91 total cpu time spent up to now is 41.5 secs Computing kpt #: 92 total cpu time spent up to now is 42.0 secs Computing kpt #: 93 total cpu time spent up to now is 42.4 secs Computing kpt #: 94 total cpu time spent up to now is 42.9 secs Computing kpt #: 95 total cpu time spent up to now is 43.4 secs Computing kpt #: 96 total cpu time spent up to now is 43.8 secs Computing kpt #: 97 total cpu time spent up to now is 44.2 secs Computing kpt #: 98 total cpu time spent up to now is 44.6 secs Computing kpt #: 99 total cpu time spent up to now is 45.1 secs Computing kpt #: 100 total cpu time spent up to now is 45.5 secs Computing kpt #: 101 total cpu time spent up to now is 45.9 secs Computing kpt #: 102 total cpu time spent up to now is 46.3 secs Computing kpt #: 103 total cpu time spent up to now is 46.7 secs Computing kpt #: 104 total cpu time spent up to now is 47.1 secs Computing kpt #: 105 total cpu time spent up to now is 47.5 secs Computing kpt #: 106 total cpu time spent up to now is 47.9 secs Computing kpt #: 107 total cpu time spent up to now is 48.2 secs Computing kpt #: 108 total cpu time spent up to now is 48.6 secs Computing kpt #: 109 total cpu time spent up to now is 49.0 secs Computing kpt #: 110 total cpu time spent up to now is 49.4 secs Computing kpt #: 111 total cpu time spent up to now is 49.8 secs Computing kpt #: 112 total cpu time spent up to now is 50.2 secs Computing kpt #: 113 total cpu time spent up to now is 50.7 secs Computing kpt #: 114 total cpu time spent up to now is 51.2 secs Computing kpt #: 115 total cpu time spent up to now is 52.1 secs Computing kpt #: 116 total cpu time spent up to now is 53.0 secs Computing kpt #: 117 total cpu time spent up to now is 53.6 secs Computing kpt #: 118 total cpu time spent up to now is 54.1 secs Computing kpt #: 119 total cpu time spent up to now is 54.6 secs Computing kpt #: 120 total cpu time spent up to now is 55.1 secs Computing kpt #: 121 total cpu time spent up to now is 55.6 secs Computing kpt #: 122 total cpu time spent up to now is 56.3 secs Computing kpt #: 123 total cpu time spent up to now is 56.9 secs Computing kpt #: 124 total cpu time spent up to now is 57.5 secs Computing kpt #: 125 total cpu time spent up to now is 58.0 secs Computing kpt #: 126 total cpu time spent up to now is 58.7 secs Computing kpt #: 127 total cpu time spent up to now is 59.3 secs Computing kpt #: 128 total cpu time spent up to now is 59.8 secs Computing kpt #: 129 total cpu time spent up to now is 60.5 secs Computing kpt #: 130 total cpu time spent up to now is 61.0 secs Computing kpt #: 131 total cpu time spent up to now is 61.6 secs Computing kpt #: 132 total cpu time spent up to now is 62.2 secs Computing kpt #: 133 total cpu time spent up to now is 63.1 secs Computing kpt #: 134 total cpu time spent up to now is 63.8 secs Computing kpt #: 135 total cpu time spent up to now is 64.3 secs Computing kpt #: 136 total cpu time spent up to now is 64.8 secs Computing kpt #: 137 total cpu time spent up to now is 65.4 secs Computing kpt #: 138 total cpu time spent up to now is 65.7 secs Computing kpt #: 139 total cpu time spent up to now is 66.1 secs Computing kpt #: 140 total cpu time spent up to now is 66.6 secs Computing kpt #: 141 total cpu time spent up to now is 67.1 secs Computing kpt #: 142 total cpu time spent up to now is 67.5 secs Computing kpt #: 143 total cpu time spent up to now is 68.0 secs Computing kpt #: 144 total cpu time spent up to now is 68.4 secs Computing kpt #: 145 total cpu time spent up to now is 68.7 secs Computing kpt #: 146 total cpu time spent up to now is 69.1 secs Computing kpt #: 147 total cpu time spent up to now is 69.7 secs Computing kpt #: 148 total cpu time spent up to now is 70.0 secs Computing kpt #: 149 total cpu time spent up to now is 70.4 secs Computing kpt #: 150 total cpu time spent up to now is 70.8 secs Computing kpt #: 151 total cpu time spent up to now is 71.1 secs Computing kpt #: 152 total cpu time spent up to now is 71.6 secs Computing kpt #: 153 total cpu time spent up to now is 72.0 secs Computing kpt #: 154 total cpu time spent up to now is 72.4 secs Computing kpt #: 155 total cpu time spent up to now is 72.9 secs Computing kpt #: 156 total cpu time spent up to now is 73.4 secs Computing kpt #: 157 total cpu time spent up to now is 73.9 secs Computing kpt #: 158 total cpu time spent up to now is 74.4 secs Computing kpt #: 159 total cpu time spent up to now is 74.8 secs Computing kpt #: 160 total cpu time spent up to now is 75.3 secs Computing kpt #: 161 total cpu time spent up to now is 75.8 secs Computing kpt #: 162 total cpu time spent up to now is 76.4 secs Computing kpt #: 163 total cpu time spent up to now is 76.8 secs Computing kpt #: 164 total cpu time spent up to now is 77.2 secs Computing kpt #: 165 total cpu time spent up to now is 77.7 secs Computing kpt #: 166 total cpu time spent up to now is 78.1 secs Computing kpt #: 167 total cpu time spent up to now is 78.6 secs Computing kpt #: 168 total cpu time spent up to now is 79.0 secs Computing kpt #: 169 total cpu time spent up to now is 79.4 secs Computing kpt #: 170 total cpu time spent up to now is 79.8 secs Computing kpt #: 171 total cpu time spent up to now is 80.1 secs Computing kpt #: 172 total cpu time spent up to now is 80.5 secs Computing kpt #: 173 total cpu time spent up to now is 80.9 secs Computing kpt #: 174 total cpu time spent up to now is 81.3 secs Computing kpt #: 175 total cpu time spent up to now is 81.6 secs Computing kpt #: 176 total cpu time spent up to now is 82.0 secs Computing kpt #: 177 total cpu time spent up to now is 82.4 secs Computing kpt #: 178 total cpu time spent up to now is 82.6 secs Computing kpt #: 179 total cpu time spent up to now is 83.0 secs Computing kpt #: 180 total cpu time spent up to now is 83.3 secs Computing kpt #: 181 total cpu time spent up to now is 83.7 secs Computing kpt #: 182 total cpu time spent up to now is 84.1 secs Computing kpt #: 183 total cpu time spent up to now is 84.5 secs Computing kpt #: 184 total cpu time spent up to now is 84.9 secs Computing kpt #: 185 total cpu time spent up to now is 85.3 secs Computing kpt #: 186 total cpu time spent up to now is 85.7 secs Computing kpt #: 187 total cpu time spent up to now is 86.0 secs Computing kpt #: 188 total cpu time spent up to now is 86.3 secs Computing kpt #: 189 total cpu time spent up to now is 86.8 secs Computing kpt #: 190 total cpu time spent up to now is 87.1 secs Computing kpt #: 191 total cpu time spent up to now is 87.4 secs Computing kpt #: 192 total cpu time spent up to now is 87.7 secs Computing kpt #: 193 total cpu time spent up to now is 88.1 secs Computing kpt #: 194 total cpu time spent up to now is 88.4 secs Computing kpt #: 195 total cpu time spent up to now is 88.7 secs Computing kpt #: 196 total cpu time spent up to now is 89.1 secs Computing kpt #: 197 total cpu time spent up to now is 89.4 secs Computing kpt #: 198 total cpu time spent up to now is 89.8 secs Computing kpt #: 199 total cpu time spent up to now is 90.2 secs Computing kpt #: 200 total cpu time spent up to now is 90.4 secs Computing kpt #: 201 total cpu time spent up to now is 90.8 secs Computing kpt #: 202 total cpu time spent up to now is 91.1 secs Computing kpt #: 203 total cpu time spent up to now is 91.5 secs Computing kpt #: 204 total cpu time spent up to now is 92.0 secs Computing kpt #: 205 total cpu time spent up to now is 92.4 secs Computing kpt #: 206 total cpu time spent up to now is 92.8 secs Computing kpt #: 207 total cpu time spent up to now is 93.3 secs Computing kpt #: 208 total cpu time spent up to now is 93.8 secs Computing kpt #: 209 total cpu time spent up to now is 94.2 secs Computing kpt #: 210 total cpu time spent up to now is 94.5 secs Computing kpt #: 211 total cpu time spent up to now is 95.0 secs Computing kpt #: 212 total cpu time spent up to now is 95.5 secs Computing kpt #: 213 total cpu time spent up to now is 96.1 secs Computing kpt #: 214 total cpu time spent up to now is 96.6 secs Computing kpt #: 215 total cpu time spent up to now is 97.1 secs Computing kpt #: 216 total cpu time spent up to now is 97.7 secs Computing kpt #: 217 total cpu time spent up to now is 98.3 secs Computing kpt #: 218 total cpu time spent up to now is 99.0 secs Computing kpt #: 219 total cpu time spent up to now is 99.6 secs Computing kpt #: 220 total cpu time spent up to now is 100.2 secs Computing kpt #: 221 total cpu time spent up to now is 100.5 secs Computing kpt #: 222 total cpu time spent up to now is 101.0 secs Computing kpt #: 223 total cpu time spent up to now is 101.5 secs Computing kpt #: 224 total cpu time spent up to now is 102.0 secs Computing kpt #: 225 total cpu time spent up to now is 102.7 secs Computing kpt #: 226 total cpu time spent up to now is 103.2 secs Computing kpt #: 227 total cpu time spent up to now is 103.9 secs Computing kpt #: 228 total cpu time spent up to now is 104.5 secs Computing kpt #: 229 total cpu time spent up to now is 105.1 secs Computing kpt #: 230 total cpu time spent up to now is 105.7 secs Computing kpt #: 231 total cpu time spent up to now is 106.2 secs Computing kpt #: 232 total cpu time spent up to now is 106.6 secs Computing kpt #: 233 total cpu time spent up to now is 107.2 secs Computing kpt #: 234 total cpu time spent up to now is 107.6 secs Computing kpt #: 235 total cpu time spent up to now is 107.9 secs Computing kpt #: 236 total cpu time spent up to now is 108.4 secs Computing kpt #: 237 total cpu time spent up to now is 108.8 secs Computing kpt #: 238 total cpu time spent up to now is 109.2 secs Computing kpt #: 239 total cpu time spent up to now is 109.6 secs Computing kpt #: 240 total cpu time spent up to now is 110.0 secs Computing kpt #: 241 total cpu time spent up to now is 110.3 secs Computing kpt #: 242 total cpu time spent up to now is 110.7 secs Computing kpt #: 243 total cpu time spent up to now is 111.0 secs Computing kpt #: 244 total cpu time spent up to now is 111.4 secs Computing kpt #: 245 total cpu time spent up to now is 111.8 secs Computing kpt #: 246 total cpu time spent up to now is 112.2 secs Computing kpt #: 247 total cpu time spent up to now is 112.7 secs Computing kpt #: 248 total cpu time spent up to now is 113.2 secs Computing kpt #: 249 total cpu time spent up to now is 113.6 secs Computing kpt #: 250 total cpu time spent up to now is 114.0 secs Computing kpt #: 251 total cpu time spent up to now is 114.3 secs Computing kpt #: 252 total cpu time spent up to now is 114.7 secs Computing kpt #: 253 total cpu time spent up to now is 115.0 secs Computing kpt #: 254 total cpu time spent up to now is 115.6 secs Computing kpt #: 255 total cpu time spent up to now is 115.9 secs Computing kpt #: 256 total cpu time spent up to now is 116.3 secs Computing kpt #: 257 total cpu time spent up to now is 116.7 secs Computing kpt #: 258 total cpu time spent up to now is 117.1 secs Computing kpt #: 259 total cpu time spent up to now is 117.6 secs Computing kpt #: 260 total cpu time spent up to now is 118.1 secs Computing kpt #: 261 total cpu time spent up to now is 118.8 secs Computing kpt #: 262 total cpu time spent up to now is 119.3 secs Computing kpt #: 263 total cpu time spent up to now is 120.0 secs Computing kpt #: 264 total cpu time spent up to now is 120.6 secs Computing kpt #: 265 total cpu time spent up to now is 121.1 secs Computing kpt #: 266 total cpu time spent up to now is 121.5 secs Computing kpt #: 267 total cpu time spent up to now is 122.1 secs Computing kpt #: 268 total cpu time spent up to now is 122.5 secs Computing kpt #: 269 total cpu time spent up to now is 122.9 secs Computing kpt #: 270 total cpu time spent up to now is 123.4 secs Computing kpt #: 271 total cpu time spent up to now is 123.7 secs Computing kpt #: 272 total cpu time spent up to now is 124.2 secs Computing kpt #: 273 total cpu time spent up to now is 124.6 secs Computing kpt #: 274 total cpu time spent up to now is 125.1 secs Computing kpt #: 275 total cpu time spent up to now is 125.5 secs Computing kpt #: 276 total cpu time spent up to now is 125.9 secs Computing kpt #: 277 total cpu time spent up to now is 126.3 secs Computing kpt #: 278 total cpu time spent up to now is 126.7 secs Computing kpt #: 279 total cpu time spent up to now is 127.0 secs Computing kpt #: 280 total cpu time spent up to now is 127.4 secs Computing kpt #: 281 total cpu time spent up to now is 127.8 secs Computing kpt #: 282 total cpu time spent up to now is 128.1 secs Computing kpt #: 283 total cpu time spent up to now is 128.5 secs Computing kpt #: 284 total cpu time spent up to now is 128.9 secs Computing kpt #: 285 total cpu time spent up to now is 129.3 secs Computing kpt #: 286 total cpu time spent up to now is 129.6 secs Computing kpt #: 287 total cpu time spent up to now is 130.0 secs Computing kpt #: 288 total cpu time spent up to now is 130.4 secs Computing kpt #: 289 total cpu time spent up to now is 130.9 secs Computing kpt #: 290 total cpu time spent up to now is 131.3 secs Computing kpt #: 291 total cpu time spent up to now is 131.6 secs Computing kpt #: 292 total cpu time spent up to now is 131.9 secs Computing kpt #: 293 total cpu time spent up to now is 132.3 secs Computing kpt #: 294 total cpu time spent up to now is 132.7 secs Computing kpt #: 295 total cpu time spent up to now is 133.1 secs Computing kpt #: 296 total cpu time spent up to now is 133.4 secs Computing kpt #: 297 total cpu time spent up to now is 133.8 secs Computing kpt #: 298 total cpu time spent up to now is 134.2 secs Computing kpt #: 299 total cpu time spent up to now is 134.6 secs Computing kpt #: 300 total cpu time spent up to now is 135.0 secs Computing kpt #: 301 total cpu time spent up to now is 135.4 secs Computing kpt #: 302 total cpu time spent up to now is 135.8 secs Computing kpt #: 303 total cpu time spent up to now is 136.1 secs Computing kpt #: 304 total cpu time spent up to now is 136.5 secs Computing kpt #: 305 total cpu time spent up to now is 136.9 secs Computing kpt #: 306 total cpu time spent up to now is 137.3 secs Computing kpt #: 307 total cpu time spent up to now is 137.8 secs Computing kpt #: 308 total cpu time spent up to now is 138.2 secs Computing kpt #: 309 total cpu time spent up to now is 138.5 secs Computing kpt #: 310 total cpu time spent up to now is 139.1 secs Computing kpt #: 311 total cpu time spent up to now is 139.5 secs Computing kpt #: 312 total cpu time spent up to now is 139.9 secs Computing kpt #: 313 total cpu time spent up to now is 140.3 secs Computing kpt #: 314 total cpu time spent up to now is 140.7 secs Computing kpt #: 315 total cpu time spent up to now is 141.2 secs Computing kpt #: 316 total cpu time spent up to now is 141.6 secs Computing kpt #: 317 total cpu time spent up to now is 141.9 secs Computing kpt #: 318 total cpu time spent up to now is 142.3 secs Computing kpt #: 319 total cpu time spent up to now is 142.7 secs Computing kpt #: 320 total cpu time spent up to now is 143.1 secs Computing kpt #: 321 total cpu time spent up to now is 143.6 secs Computing kpt #: 322 total cpu time spent up to now is 144.0 secs Computing kpt #: 323 total cpu time spent up to now is 144.5 secs ethr = 5.56E-08, avg # of iterations = 18.1 total cpu time spent up to now is 144.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2563 PWs) bands (ev): -9.0269 -9.0269 -7.9296 -7.9296 -2.7135 -2.7135 2.3647 2.3647 2.5156 2.5156 3.3096 3.3096 3.3945 3.3945 3.4500 3.4500 3.4803 3.4803 6.4501 6.4501 6.9801 6.9801 7.2335 7.2335 10.8376 10.8376 k = 0.0114 0.0066-0.0000 ( 2563 PWs) bands (ev): -9.0260 -9.0260 -7.9292 -7.9292 -2.7136 -2.7136 2.3548 2.3548 2.5123 2.5123 3.2663 3.2663 3.4146 3.4146 3.4549 3.4549 3.5013 3.5013 6.4558 6.4558 6.9805 6.9805 7.2320 7.2320 10.8427 10.8427 k = 0.0227 0.0131-0.0000 ( 2565 PWs) bands (ev): -9.0232 -9.0232 -7.9278 -7.9278 -2.7138 -2.7138 2.3258 2.3258 2.5024 2.5024 3.2017 3.2017 3.3922 3.3922 3.4900 3.4900 3.5608 3.5608 6.4725 6.4725 6.9815 6.9815 7.2276 7.2276 10.8575 10.8575 k = 0.0341 0.0197-0.0000 ( 2567 PWs) bands (ev): -9.0185 -9.0185 -7.9255 -7.9255 -2.7142 -2.7142 2.2790 2.2790 2.4856 2.4856 3.1411 3.1411 3.3580 3.3580 3.5121 3.5121 3.6453 3.6453 6.4990 6.4990 6.9830 6.9830 7.2217 7.2217 10.8815 10.8815 k = 0.0455 0.0262-0.0000 ( 2571 PWs) bands (ev): -9.0120 -9.0120 -7.9223 -7.9223 -2.7148 -2.7148 2.2164 2.2164 2.4621 2.4621 3.0869 3.0869 3.3196 3.3196 3.5288 3.5288 3.7358 3.7358 6.5336 6.5336 6.9850 6.9850 7.2159 7.2159 10.9133 10.9133 k = 0.0568 0.0328-0.0000 ( 2579 PWs) bands (ev): -9.0036 -9.0036 -7.9182 -7.9182 -2.7157 -2.7157 2.1407 2.1407 2.4323 2.4323 3.0379 3.0379 3.2785 3.2785 3.5429 3.5429 3.8267 3.8267 6.5732 6.5732 6.9880 6.9880 7.2122 7.2122 10.9510 10.9510 k = 0.0682 0.0394-0.0000 ( 2583 PWs) bands (ev): -8.9934 -8.9934 -7.9133 -7.9133 -2.7170 -2.7170 2.0547 2.0547 2.3966 2.3966 2.9918 2.9918 3.2365 3.2365 3.5550 3.5550 3.9156 3.9156 6.6140 6.6140 6.9940 6.9940 7.2127 7.2127 10.9924 10.9924 k = 0.0795 0.0459-0.0000 ( 2587 PWs) bands (ev): -8.9814 -8.9814 -7.9075 -7.9075 -2.7187 -2.7187 1.9609 1.9609 2.3556 2.3556 2.9459 2.9459 3.1956 3.1956 3.5655 3.5655 4.0006 4.0006 6.6506 6.6506 7.0065 7.0065 7.2188 7.2188 11.0337 11.0337 k = 0.0909 0.0525-0.0000 ( 2587 PWs) bands (ev): -8.9675 -8.9675 -7.9009 -7.9009 -2.7209 -2.7209 1.8618 1.8618 2.3099 2.3099 2.8979 2.8979 3.1574 3.1574 3.5744 3.5744 4.0801 4.0801 6.6779 6.6779 7.0301 7.0301 7.2311 7.2311 11.0510 11.0510 k = 0.1023 0.0590-0.0000 ( 2595 PWs) bands (ev): -8.9519 -8.9519 -7.8935 -7.8935 -2.7239 -2.7239 1.7593 1.7593 2.2599 2.2599 2.8464 2.8464 3.1229 3.1229 3.5817 3.5817 4.1526 4.1526 6.6930 6.6930 7.0667 7.0667 7.2501 7.2501 10.9619 10.9619 k = 0.1136 0.0656-0.0000 ( 2603 PWs) bands (ev): -8.9346 -8.9346 -7.8854 -7.8854 -2.7276 -2.7276 1.6549 1.6549 2.2061 2.2061 2.7911 2.7911 3.0925 3.0925 3.5874 3.5874 4.2167 4.2167 6.6979 6.6979 7.1138 7.1138 7.2765 7.2765 10.8606 10.8606 k = 0.1250 0.0722-0.0000 ( 2597 PWs) bands (ev): -8.9156 -8.9156 -7.8766 -7.8766 -2.7323 -2.7323 1.5501 1.5501 2.1489 2.1489 2.7325 2.7325 3.0656 3.0656 3.5913 3.5913 4.2714 4.2714 6.6969 6.6969 7.1653 7.1653 7.3117 7.3117 10.7613 10.7613 k = 0.1364 0.0787-0.0000 ( 2593 PWs) bands (ev): -8.8949 -8.8949 -7.8672 -7.8672 -2.7381 -2.7381 1.4459 1.4459 2.0887 2.0887 2.6715 2.6715 3.0414 3.0414 3.5934 3.5934 4.3156 4.3156 6.6945 6.6945 7.2149 7.2149 7.3574 7.3574 10.6645 10.6645 k = 0.1477 0.0853-0.0000 ( 2589 PWs) bands (ev): -8.8725 -8.8725 -7.8573 -7.8573 -2.7452 -2.7452 1.3431 1.3431 2.0260 2.0260 2.6093 2.6093 3.0191 3.0191 3.5936 3.5936 4.3486 4.3486 6.6938 6.6938 7.2589 7.2589 7.4133 7.4133 10.5703 10.5703 k = 0.1591 0.0919-0.0000 ( 2585 PWs) bands (ev): -8.8486 -8.8486 -7.8468 -7.8468 -2.7538 -2.7538 1.2425 1.2425 1.9610 1.9610 2.5468 2.5468 2.9979 2.9979 3.5920 3.5920 4.3701 4.3701 6.6971 6.6971 7.2976 7.2976 7.4763 7.4763 10.4783 10.4783 k = 0.1705 0.0984-0.0000 ( 2585 PWs) bands (ev): -8.8232 -8.8232 -7.8359 -7.8359 -2.7640 -2.7640 1.1447 1.1447 1.8944 1.8944 2.4847 2.4847 2.9773 2.9773 3.5883 3.5883 4.3803 4.3803 6.7052 6.7052 7.3328 7.3328 7.5425 7.5425 10.3882 10.3882 k = 0.1818 0.1050-0.0000 ( 2585 PWs) bands (ev): -8.7963 -8.7963 -7.8246 -7.8246 -2.7760 -2.7760 1.0504 1.0504 1.8265 1.8265 2.4236 2.4236 2.9567 2.9567 3.5827 3.5827 4.3795 4.3795 6.7184 6.7184 7.3658 7.3658 7.6091 7.6091 10.2997 10.2997 k = 0.1932 0.1115-0.0000 ( 2581 PWs) bands (ev): -8.7679 -8.7679 -7.8130 -7.8130 -2.7899 -2.7899 0.9598 0.9598 1.7579 1.7579 2.3639 2.3639 2.9357 2.9357 3.5751 3.5751 4.3688 4.3688 6.7362 6.7362 7.3973 7.3973 7.6745 7.6745 10.2127 10.2127 k = 0.2045 0.1181-0.0000 ( 2579 PWs) bands (ev): -8.7383 -8.7383 -7.8012 -7.8012 -2.8060 -2.8060 0.8735 0.8735 1.6890 1.6890 2.3059 2.3059 2.9141 2.9141 3.5654 3.5654 4.3493 4.3493 6.7577 6.7577 7.4276 7.4276 7.7379 7.7379 10.1272 10.1272 k = 0.2159 0.1247-0.0000 ( 2583 PWs) bands (ev): -8.7073 -8.7073 -7.7893 -7.7893 -2.8242 -2.8242 0.7916 0.7916 1.6204 1.6204 2.2497 2.2497 2.8915 2.8915 3.5535 3.5535 4.3225 4.3225 6.7817 6.7817 7.4566 7.4566 7.7992 7.7992 10.0432 10.0432 k = 0.2273 0.1312-0.0000 ( 2587 PWs) bands (ev): -8.6752 -8.6752 -7.7774 -7.7774 -2.8447 -2.8447 0.7145 0.7145 1.5528 1.5528 2.1956 2.1956 2.8677 2.8677 3.5396 3.5396 4.2900 4.2900 6.8068 6.8068 7.4841 7.4841 7.8586 7.8586 9.9610 9.9610 k = 0.2386 0.1378-0.0000 ( 2587 PWs) bands (ev): -8.6419 -8.6419 -7.7656 -7.7656 -2.8675 -2.8675 0.6423 0.6423 1.4865 1.4865 2.1436 2.1436 2.8425 2.8425 3.5235 3.5235 4.2532 4.2532 6.8316 6.8316 7.5099 7.5099 7.9166 7.9166 9.8807 9.8807 k = 0.2500 0.1443-0.0000 ( 2591 PWs) bands (ev): -8.6076 -8.6076 -7.7540 -7.7540 -2.8927 -2.8927 0.5750 0.5750 1.4221 1.4221 2.0937 2.0937 2.8157 2.8157 3.5053 3.5053 4.2137 4.2137 6.8552 6.8552 7.5340 7.5340 7.9740 7.9740 9.8025 9.8025 k = 0.2614 0.1509-0.0000 ( 2587 PWs) bands (ev): -8.5725 -8.5725 -7.7426 -7.7426 -2.9200 -2.9200 0.5126 0.5126 1.3603 1.3603 2.0461 2.0461 2.7870 2.7870 3.4849 3.4849 4.1728 4.1728 6.8763 6.8763 7.5560 7.5560 8.0312 8.0312 9.7268 9.7268 k = 0.2727 0.1575-0.0000 ( 2597 PWs) bands (ev): -8.5365 -8.5365 -7.7317 -7.7317 -2.9495 -2.9495 0.4550 0.4550 1.3014 1.3014 2.0007 2.0007 2.7563 2.7563 3.4626 3.4626 4.1319 4.1319 6.8944 6.8944 7.5759 7.5759 8.0890 8.0890 9.6537 9.6537 k = 0.2841 0.1640-0.0000 ( 2597 PWs) bands (ev): -8.4998 -8.4998 -7.7213 -7.7213 -2.9810 -2.9810 0.4020 0.4020 1.2461 1.2461 1.9576 1.9576 2.7233 2.7233 3.4385 3.4385 4.0918 4.0918 6.9090 6.9090 7.5936 7.5936 8.1475 8.1475 9.5835 9.5835 k = 0.2955 0.1706-0.0000 ( 2585 PWs) bands (ev): -8.4625 -8.4625 -7.7116 -7.7116 -3.0142 -3.0142 0.3533 0.3533 1.1948 1.1948 1.9168 1.9168 2.6880 2.6880 3.4128 3.4128 4.0534 4.0534 6.9199 6.9199 7.6091 7.6091 8.2070 8.2070 9.5164 9.5164 k = 0.3068 0.1771-0.0000 ( 2589 PWs) bands (ev): -8.4248 -8.4248 -7.7026 -7.7026 -3.0488 -3.0488 0.3085 0.3085 1.1480 1.1480 1.8783 1.8783 2.6501 2.6501 3.3861 3.3861 4.0173 4.0173 6.9272 6.9272 7.6227 7.6227 8.2673 8.2673 9.4525 9.4525 k = 0.3182 0.1837-0.0000 ( 2589 PWs) bands (ev): -8.3867 -8.3867 -7.6944 -7.6944 -3.0846 -3.0846 0.2673 0.2673 1.1060 1.1060 1.8421 1.8421 2.6097 2.6097 3.3586 3.3586 3.9839 3.9839 6.9312 6.9312 7.6343 7.6343 8.3281 8.3281 9.3919 9.3919 k = 0.3295 0.1903-0.0000 ( 2585 PWs) bands (ev): -8.3486 -8.3486 -7.6873 -7.6873 -3.1211 -3.1211 0.2294 0.2294 1.0692 1.0692 1.8084 1.8084 2.5668 2.5668 3.3309 3.3309 3.9533 3.9533 6.9321 6.9321 7.6441 7.6441 8.3892 8.3892 9.3349 9.3349 k = 0.3409 0.1968-0.0000 ( 2585 PWs) bands (ev): -8.3105 -8.3105 -7.6813 -7.6813 -3.1580 -3.1580 0.1943 0.1943 1.0379 1.0379 1.7771 1.7771 2.5216 2.5216 3.3036 3.3036 3.9257 3.9257 6.9304 6.9304 7.6525 7.6525 8.4499 8.4499 9.2814 9.2814 k = 0.3523 0.2034-0.0000 ( 2587 PWs) bands (ev): -8.2725 -8.2725 -7.6765 -7.6765 -3.1949 -3.1949 0.1617 0.1617 1.0121 1.0121 1.7484 1.7484 2.4742 2.4742 3.2771 3.2771 3.9009 3.9009 6.9266 6.9266 7.6594 7.6594 8.5097 8.5097 9.2317 9.2317 k = 0.3636 0.2099-0.0000 ( 2591 PWs) bands (ev): -8.2350 -8.2350 -7.6730 -7.6730 -3.2312 -3.2312 0.1314 0.1314 0.9918 0.9918 1.7222 1.7222 2.4250 2.4250 3.2518 3.2518 3.8787 3.8787 6.9211 6.9211 7.6651 7.6651 8.5680 8.5680 9.1859 9.1859 k = 0.3750 0.2165-0.0000 ( 2591 PWs) bands (ev): -8.1980 -8.1980 -7.6709 -7.6709 -3.2667 -3.2667 0.1032 0.1032 0.9769 0.9769 1.6986 1.6986 2.3746 2.3746 3.2281 3.2281 3.8591 3.8591 6.9145 6.9145 7.6698 7.6698 8.6241 8.6241 9.1441 9.1441 k = 0.3864 0.2231-0.0000 ( 2583 PWs) bands (ev): -8.1618 -8.1618 -7.6702 -7.6702 -3.3008 -3.3008 0.0770 0.0770 0.9670 0.9670 1.6778 1.6778 2.3234 2.3234 3.2061 3.2061 3.8418 3.8418 6.9070 6.9070 7.6736 7.6736 8.6772 8.6772 9.1064 9.1064 k = 0.3977 0.2296-0.0000 ( 2587 PWs) bands (ev): -8.1267 -8.1267 -7.6710 -7.6710 -3.3331 -3.3331 0.0528 0.0528 0.9617 0.9617 1.6597 1.6597 2.2722 2.2722 3.1862 3.1862 3.8266 3.8266 6.8992 6.8992 7.6766 7.6766 8.7265 8.7265 9.0731 9.0731 k = 0.4091 0.2362-0.0000 ( 2583 PWs) bands (ev): -8.0930 -8.0930 -7.6733 -7.6733 -3.3632 -3.3632 0.0306 0.0306 0.9604 0.9604 1.6445 1.6445 2.2217 2.2217 3.1683 3.1683 3.8134 3.8134 6.8913 6.8913 7.6789 7.6789 8.7712 8.7712 9.0448 9.0448 k = 0.4205 0.2427-0.0000 ( 2571 PWs) bands (ev): -8.0608 -8.0608 -7.6769 -7.6769 -3.3907 -3.3907 0.0105 0.0105 0.9623 0.9623 1.6321 1.6321 2.1729 2.1729 3.1525 3.1525 3.8021 3.8021 6.8837 6.8837 7.6808 7.6808 8.8098 8.8098 9.0220 9.0220 k = 0.4318 0.2493-0.0000 ( 2563 PWs) bands (ev): -8.0307 -8.0307 -7.6818 -7.6818 -3.4153 -3.4153 -0.0073 -0.0073 0.9666 0.9666 1.6226 1.6226 2.1266 2.1266 3.1389 3.1389 3.7925 3.7925 6.8766 6.8766 7.6822 7.6822 8.8406 8.8406 9.0062 9.0062 k = 0.4432 0.2559-0.0000 ( 2567 PWs) bands (ev): -8.0032 -8.0032 -7.6877 -7.6877 -3.4367 -3.4367 -0.0226 -0.0226 0.9724 0.9724 1.6157 1.6157 2.0839 2.0839 3.1274 3.1274 3.7845 3.7845 6.8703 6.8703 7.6832 7.6832 8.8616 8.8616 8.9987 8.9987 k = 0.4545 0.2624-0.0000 ( 2565 PWs) bands (ev): -7.9787 -7.9787 -7.6942 -7.6942 -3.4546 -3.4546 -0.0355 -0.0355 0.9788 0.9788 1.6114 1.6114 2.0461 2.0461 3.1180 3.1180 3.7781 3.7781 6.8648 6.8648 7.6840 7.6840 8.8724 8.8724 8.9997 8.9997 k = 0.4659 0.2690-0.0000 ( 2560 PWs) bands (ev): -7.9580 -7.9580 -7.7006 -7.7006 -3.4688 -3.4688 -0.0456 -0.0456 0.9849 0.9849 1.6091 1.6091 2.0145 2.0145 3.1108 3.1108 3.7731 3.7731 6.8605 6.8605 7.6845 7.6845 8.8755 8.8755 9.0063 9.0063 k = 0.4773 0.2756-0.0000 ( 2560 PWs) bands (ev): -7.9421 -7.9421 -7.7063 -7.7063 -3.4790 -3.4790 -0.0529 -0.0529 0.9899 0.9899 1.6082 1.6082 1.9905 1.9905 3.1056 3.1056 3.7696 3.7696 6.8573 6.8573 7.6848 7.6848 8.8749 8.8749 9.0139 9.0139 k = 0.4886 0.2821-0.0000 ( 2558 PWs) bands (ev): -7.9320 -7.9320 -7.7103 -7.7103 -3.4852 -3.4852 -0.0574 -0.0574 0.9932 0.9932 1.6080 1.6080 1.9754 1.9754 3.1025 3.1025 3.7675 3.7675 6.8553 6.8553 7.6850 7.6850 8.8735 8.8735 9.0196 9.0196 k = 0.5000 0.2887-0.0000 ( 2554 PWs) bands (ev): -7.9285 -7.9285 -7.7117 -7.7117 -3.4873 -3.4873 -0.0588 -0.0588 0.9943 0.9943 1.6081 1.6081 1.9702 1.9702 3.1015 3.1015 3.7668 3.7668 6.8547 6.8547 7.6851 7.6851 8.8729 8.8729 9.0217 9.0217 k = 0.5000 0.2887-0.0000 ( 2554 PWs) bands (ev): -7.9285 -7.9285 -7.7117 -7.7117 -3.4873 -3.4873 -0.0588 -0.0588 0.9943 0.9943 1.6081 1.6081 1.9702 1.9702 3.1015 3.1015 3.7668 3.7668 6.8547 6.8547 7.6851 7.6851 8.8729 8.8729 9.0217 9.0217 k = 0.4936 0.2998-0.0000 ( 2562 PWs) bands (ev): -7.9281 -7.9281 -7.7114 -7.7114 -3.4877 -3.4877 -0.0579 -0.0579 0.9945 0.9945 1.6017 1.6017 1.9724 1.9724 3.0980 3.0980 3.7667 3.7667 6.8632 6.8632 7.6839 7.6839 8.8786 8.8786 9.0220 9.0220 k = 0.4872 0.3109-0.0000 ( 2560 PWs) bands (ev): -7.9267 -7.9267 -7.7107 -7.7107 -3.4887 -3.4887 -0.0549 -0.0549 0.9951 0.9951 1.5832 1.5832 1.9785 1.9785 3.0873 3.0873 3.7667 3.7667 6.8885 6.8885 7.6807 7.6807 8.8950 8.8950 9.0232 9.0232 k = 0.4808 0.3220-0.0000 ( 2560 PWs) bands (ev): -7.9245 -7.9245 -7.7096 -7.7096 -3.4905 -3.4905 -0.0500 -0.0500 0.9958 0.9958 1.5546 1.5546 1.9872 1.9872 3.0689 3.0689 3.7673 3.7673 6.9298 6.9298 7.6763 7.6763 8.9201 8.9201 9.0266 9.0266 k = 0.4744 0.3331-0.0000 ( 2568 PWs) bands (ev): -7.9215 -7.9215 -7.7080 -7.7080 -3.4930 -3.4930 -0.0431 -0.0431 0.9967 0.9967 1.5181 1.5181 1.9969 1.9969 3.0424 3.0424 3.7691 3.7691 6.9860 6.9860 7.6721 7.6721 8.9486 8.9486 9.0365 9.0365 k = 0.4679 0.3442-0.0000 ( 2568 PWs) bands (ev): -7.9176 -7.9176 -7.7060 -7.7060 -3.4962 -3.4962 -0.0343 -0.0343 0.9972 0.9972 1.4760 1.4760 2.0067 2.0067 3.0079 3.0079 3.7724 3.7724 7.0555 7.0555 7.6696 7.6696 8.9703 8.9703 9.0617 9.0617 k = 0.4615 0.3553-0.0000 ( 2568 PWs) bands (ev): -7.9129 -7.9129 -7.7037 -7.7037 -3.5002 -3.5002 -0.0236 -0.0236 0.9971 0.9971 1.4304 1.4304 2.0157 2.0157 2.9656 2.9656 3.7770 3.7770 7.1367 7.1367 7.6703 7.6703 8.9794 8.9794 9.1069 9.1069 k = 0.4551 0.3664-0.0000 ( 2566 PWs) bands (ev): -7.9073 -7.9073 -7.7010 -7.7010 -3.5048 -3.5048 -0.0111 -0.0111 0.9956 0.9956 1.3833 1.3833 2.0232 2.0232 2.9167 2.9167 3.7824 3.7824 7.2276 7.2276 7.6757 7.6757 8.9808 8.9808 9.1660 9.1660 k = 0.4487 0.3775-0.0000 ( 2564 PWs) bands (ev): -7.9010 -7.9010 -7.6981 -7.6981 -3.5101 -3.5101 0.0034 0.0034 0.9918 0.9918 1.3367 1.3367 2.0291 2.0291 2.8625 2.8625 3.7877 3.7877 7.3264 7.3264 7.6872 7.6872 8.9784 8.9784 9.2342 9.2342 k = 0.4423 0.3886-0.0000 ( 2564 PWs) bands (ev): -7.8940 -7.8940 -7.6950 -7.6950 -3.5161 -3.5161 0.0196 0.0196 0.9847 0.9847 1.2923 1.2923 2.0330 2.0330 2.8049 2.8049 3.7918 3.7918 7.4309 7.4309 7.7060 7.7060 8.9737 8.9737 9.3089 9.3089 k = 0.4359 0.3997-0.0000 ( 2562 PWs) bands (ev): -7.8862 -7.8862 -7.6917 -7.6917 -3.5227 -3.5227 0.0376 0.0376 0.9730 0.9730 1.2522 1.2522 2.0347 2.0347 2.7455 2.7455 3.7939 3.7939 7.5387 7.5387 7.7335 7.7335 8.9675 8.9675 9.3889 9.3889 k = 0.4295 0.4108-0.0000 ( 2558 PWs) bands (ev): -7.8778 -7.8778 -7.6885 -7.6885 -3.5299 -3.5299 0.0572 0.0572 0.9556 0.9556 1.2177 1.2177 2.0341 2.0341 2.6864 2.6864 3.7930 3.7930 7.6453 7.6453 7.7727 7.7727 8.9597 8.9597 9.4735 9.4735 k = 0.4231 0.4219-0.0000 ( 2556 PWs) bands (ev): -7.8687 -7.8687 -7.6853 -7.6853 -3.5376 -3.5376 0.0785 0.0785 0.9322 0.9322 1.1893 1.1893 2.0310 2.0310 2.6290 2.6290 3.7889 3.7889 7.7407 7.7407 7.8322 7.8322 8.9507 8.9507 9.5622 9.5622 k = 0.4167 0.4330-0.0000 ( 2564 PWs) bands (ev): -7.8591 -7.8591 -7.6823 -7.6823 -3.5458 -3.5458 0.1013 0.1013 0.9037 0.9037 1.1661 1.1661 2.0256 2.0256 2.5749 2.5749 3.7812 3.7812 7.8135 7.8135 7.9209 7.9209 8.9402 8.9402 9.6548 9.6548 k = 0.4103 0.4441-0.0000 ( 2560 PWs) bands (ev): -7.8490 -7.8490 -7.6795 -7.6795 -3.5544 -3.5544 0.1255 0.1255 0.8719 0.8719 1.1463 1.1463 2.0182 2.0182 2.5252 2.5252 3.7702 3.7702 7.8753 7.8753 8.0254 8.0254 8.9284 8.9284 9.7508 9.7508 k = 0.4038 0.4552-0.0000 ( 2560 PWs) bands (ev): -7.8384 -7.8384 -7.6771 -7.6771 -3.5633 -3.5633 0.1509 0.1509 0.8388 0.8388 1.1275 1.1275 2.0096 2.0096 2.4804 2.4804 3.7562 3.7562 7.9368 7.9368 8.1322 8.1322 8.9152 8.9152 9.8502 9.8502 k = 0.3974 0.4663-0.0000 ( 2558 PWs) bands (ev): -7.8274 -7.8274 -7.6752 -7.6752 -3.5723 -3.5723 0.1774 0.1774 0.8061 0.8061 1.1081 1.1081 2.0007 2.0007 2.4405 2.4405 3.7397 3.7397 8.0006 8.0006 8.2362 8.2362 8.9006 8.9006 9.9527 9.9527 k = 0.3910 0.4774-0.0000 ( 2552 PWs) bands (ev): -7.8161 -7.8161 -7.6740 -7.6740 -3.5814 -3.5814 0.2048 0.2048 0.7749 0.7749 1.0866 1.0866 1.9929 1.9929 2.4051 2.4051 3.7215 3.7215 8.0666 8.0666 8.3345 8.3345 8.8846 8.8846 10.0578 10.0578 k = 0.3846 0.4885-0.0000 ( 2552 PWs) bands (ev): -7.8045 -7.8045 -7.6734 -7.6734 -3.5903 -3.5903 0.2326 0.2326 0.7463 0.7463 1.0624 1.0624 1.9875 1.9875 2.3734 2.3734 3.7023 3.7023 8.1340 8.1340 8.4250 8.4250 8.8675 8.8675 10.1650 10.1650 k = 0.3782 0.4996-0.0000 ( 2552 PWs) bands (ev): -7.7927 -7.7927 -7.6738 -7.6738 -3.5989 -3.5989 0.2606 0.2606 0.7209 0.7209 1.0354 1.0354 1.9857 1.9857 2.3442 2.3442 3.6830 3.6830 8.2016 8.2016 8.5057 8.5057 8.8496 8.8496 10.2732 10.2732 k = 0.3718 0.5107-0.0000 ( 2556 PWs) bands (ev): -7.7808 -7.7808 -7.6751 -7.6751 -3.6071 -3.6071 0.2882 0.2882 0.6991 0.6991 1.0061 1.0061 1.9882 1.9882 2.3166 2.3166 3.6644 3.6644 8.2682 8.2682 8.5742 8.5742 8.8321 8.8321 10.3807 10.3807 k = 0.3654 0.5218-0.0000 ( 2556 PWs) bands (ev): -7.7689 -7.7689 -7.6776 -7.6776 -3.6145 -3.6145 0.3146 0.3146 0.6812 0.6812 0.9757 0.9757 1.9953 1.9953 2.2899 2.2899 3.6474 3.6474 8.3327 8.3327 8.6269 8.6269 8.8173 8.8173 10.4850 10.4850 k = 0.3590 0.5329-0.0000 ( 2560 PWs) bands (ev): -7.7570 -7.7570 -7.6814 -7.6814 -3.6211 -3.6211 0.3389 0.3389 0.6672 0.6672 0.9457 0.9457 2.0068 2.0068 2.2636 2.2636 3.6325 3.6325 8.3940 8.3940 8.6583 8.6583 8.8100 8.8100 10.5822 10.5822 k = 0.3526 0.5440-0.0000 ( 2558 PWs) bands (ev): -7.7452 -7.7452 -7.6865 -7.6865 -3.6266 -3.6266 0.3601 0.3601 0.6570 0.6570 0.9183 0.9183 2.0219 2.0219 2.2378 2.2378 3.6205 3.6205 8.4512 8.4512 8.6643 8.6643 8.8142 8.8142 10.6665 10.6665 k = 0.3462 0.5551-0.0000 ( 2554 PWs) bands (ev): -7.7336 -7.7336 -7.6931 -7.6931 -3.6308 -3.6308 0.3766 0.3766 0.6504 0.6504 0.8959 0.8959 2.0389 2.0389 2.2134 2.2134 3.6116 3.6116 8.5032 8.5032 8.6497 8.6497 8.8248 8.8248 10.7313 10.7313 k = 0.3397 0.5662-0.0000 ( 2554 PWs) bands (ev): -7.7223 -7.7223 -7.7013 -7.7013 -3.6334 -3.6334 0.3873 0.3873 0.6468 0.6468 0.8811 0.8811 2.0544 2.0544 2.1937 2.1937 3.6062 3.6062 8.5494 8.5494 8.6231 8.6231 8.8339 8.8339 10.7707 10.7707 k = 0.3333 0.5774-0.0000 ( 2556 PWs) bands (ev): -7.7119 -7.7119 -7.7106 -7.7106 -3.6343 -3.6343 0.3909 0.3909 0.6456 0.6456 0.8759 0.8759 2.0615 2.0615 2.1853 2.1853 3.6043 3.6043 8.5857 8.5857 8.5930 8.5930 8.8373 8.8373 10.7832 10.7832 k = 0.3333 0.5774-0.0000 ( 2556 PWs) bands (ev): -7.7119 -7.7119 -7.7106 -7.7106 -3.6343 -3.6343 0.3909 0.3909 0.6456 0.6456 0.8759 0.8759 2.0615 2.0615 2.1853 2.1853 3.6043 3.6043 8.5857 8.5857 8.5930 8.5930 8.8373 8.8373 10.7832 10.7832 k = 0.3268 0.5660-0.0000 ( 2556 PWs) bands (ev): -7.7232 -7.7232 -7.7005 -7.7005 -3.6333 -3.6333 0.3872 0.3872 0.6468 0.6468 0.8813 0.8813 2.0532 2.0532 2.1950 2.1950 3.6062 3.6062 8.5499 8.5499 8.6227 8.6227 8.8337 8.8337 10.7723 10.7723 k = 0.3203 0.5547-0.0000 ( 2552 PWs) bands (ev): -7.7370 -7.7370 -7.6903 -7.6903 -3.6301 -3.6301 0.3766 0.3766 0.6505 0.6505 0.8971 0.8971 2.0325 2.0325 2.2202 2.2202 3.6117 3.6117 8.5070 8.5070 8.6478 8.6478 8.8235 8.8235 10.7447 10.7447 k = 0.3137 0.5434-0.0000 ( 2548 PWs) bands (ev): -7.7528 -7.7528 -7.6807 -7.6807 -3.6246 -3.6246 0.3606 0.3606 0.6568 0.6568 0.9214 0.9214 2.0063 2.0063 2.2544 2.2544 3.6207 3.6207 8.4608 8.4608 8.6644 8.6644 8.8077 8.8077 10.7066 10.7066 k = 0.3072 0.5321-0.0000 ( 2548 PWs) bands (ev): -7.7705 -7.7705 -7.6718 -7.6718 -3.6167 -3.6167 0.3414 0.3414 0.6655 0.6655 0.9525 0.9525 1.9788 1.9788 2.2937 2.2937 3.6330 3.6330 8.4119 8.4119 8.6716 8.6716 8.7880 8.7880 10.6630 10.6630 k = 0.3007 0.5207-0.0000 ( 2556 PWs) bands (ev): -7.7902 -7.7902 -7.6636 -7.6636 -3.6062 -3.6062 0.3206 0.3206 0.6761 0.6761 0.9887 0.9887 1.9524 1.9524 2.3364 2.3364 3.6481 3.6481 8.3608 8.3608 8.6687 8.6687 8.7660 8.7660 10.6168 10.6168 k = 0.2941 0.5094-0.0000 ( 2556 PWs) bands (ev): -7.8119 -7.8119 -7.6563 -7.6563 -3.5931 -3.5931 0.2999 0.2999 0.6879 0.6879 1.0285 1.0285 1.9288 1.9288 2.3815 2.3815 3.6659 3.6659 8.3080 8.3080 8.6551 8.6551 8.7433 8.7433 10.5703 10.5703 k = 0.2876 0.4981-0.0000 ( 2556 PWs) bands (ev): -7.8355 -7.8355 -7.6498 -7.6498 -3.5774 -3.5774 0.2806 0.2806 0.7003 0.7003 1.0712 1.0712 1.9093 1.9093 2.4285 2.4285 3.6861 3.6861 8.2538 8.2538 8.6317 8.6317 8.7199 8.7199 10.5247 10.5247 k = 0.2810 0.4868-0.0000 ( 2560 PWs) bands (ev): -7.8610 -7.8610 -7.6444 -7.6444 -3.5591 -3.5591 0.2635 0.2635 0.7124 0.7124 1.1161 1.1161 1.8951 1.8951 2.4768 2.4768 3.7082 3.7082 8.1987 8.1987 8.6009 8.6009 8.6946 8.6946 10.4809 10.4809 k = 0.2745 0.4755-0.0000 ( 2552 PWs) bands (ev): -7.8883 -7.8883 -7.6399 -7.6399 -3.5382 -3.5382 0.2492 0.2492 0.7235 0.7235 1.1626 1.1626 1.8870 1.8870 2.5261 2.5261 3.7322 3.7322 8.1432 8.1432 8.5649 8.5649 8.6657 8.6657 10.4396 10.4396 k = 0.2680 0.4641-0.0000 ( 2546 PWs) bands (ev): -7.9172 -7.9172 -7.6364 -7.6364 -3.5147 -3.5147 0.2383 0.2383 0.7330 0.7330 1.2106 1.2106 1.8857 1.8857 2.5762 2.5762 3.7576 3.7576 8.0877 8.0877 8.5256 8.5256 8.6325 8.6325 10.4013 10.4013 k = 0.2614 0.4528-0.0000 ( 2546 PWs) bands (ev): -7.9478 -7.9478 -7.6340 -7.6340 -3.4889 -3.4889 0.2312 0.2312 0.7406 0.7406 1.2600 1.2600 1.8918 1.8918 2.6266 2.6266 3.7843 3.7843 8.0327 8.0327 8.4839 8.4839 8.5947 8.5947 10.3664 10.3664 k = 0.2549 0.4415-0.0000 ( 2562 PWs) bands (ev): -7.9799 -7.9799 -7.6326 -7.6326 -3.4609 -3.4609 0.2279 0.2279 0.7462 0.7462 1.3107 1.3107 1.9053 1.9053 2.6772 2.6772 3.8120 3.8120 7.9785 7.9785 8.4406 8.4406 8.5524 8.5524 10.3353 10.3353 k = 0.2484 0.4302-0.0000 ( 2566 PWs) bands (ev): -8.0133 -8.0133 -7.6324 -7.6324 -3.4307 -3.4307 0.2288 0.2288 0.7499 0.7499 1.3627 1.3627 1.9260 1.9260 2.7277 2.7277 3.8405 3.8405 7.9255 7.9255 8.3961 8.3961 8.5057 8.5057 10.3083 10.3083 k = 0.2418 0.4189-0.0000 ( 2566 PWs) bands (ev): -8.0479 -8.0479 -7.6333 -7.6333 -3.3987 -3.3987 0.2337 0.2337 0.7523 0.7523 1.4163 1.4163 1.9534 1.9534 2.7778 2.7778 3.8698 3.8698 7.8739 7.8739 8.3507 8.3507 8.4552 8.4552 10.2857 10.2857 k = 0.2353 0.4075-0.0000 ( 2568 PWs) bands (ev): -8.0836 -8.0836 -7.6352 -7.6352 -3.3651 -3.3651 0.2427 0.2427 0.7539 0.7539 1.4712 1.4712 1.9869 1.9869 2.8273 2.8273 3.8996 3.8996 7.8242 7.8242 8.3044 8.3044 8.4013 8.4013 10.2677 10.2677 k = 0.2288 0.3962-0.0000 ( 2574 PWs) bands (ev): -8.1201 -8.1201 -7.6382 -7.6382 -3.3301 -3.3301 0.2557 0.2557 0.7557 0.7557 1.5276 1.5276 2.0257 2.0257 2.8759 2.8759 3.9298 3.9298 7.7763 7.7763 8.2570 8.2570 8.3450 8.3450 10.2546 10.2546 k = 0.2222 0.3849-0.0000 ( 2574 PWs) bands (ev): -8.1574 -8.1574 -7.6423 -7.6423 -3.2941 -3.2941 0.2726 0.2726 0.7587 0.7587 1.5853 1.5853 2.0689 2.0689 2.9235 2.9235 3.9603 3.9603 7.7306 7.7306 8.2080 8.2080 8.2873 8.2873 10.2467 10.2467 k = 0.2157 0.3736-0.0000 ( 2573 PWs) bands (ev): -8.1953 -8.1953 -7.6474 -7.6474 -3.2572 -3.2572 0.2930 0.2930 0.7639 0.7639 1.6442 1.6442 2.1159 2.1159 2.9699 2.9699 3.9911 3.9911 7.6870 7.6870 8.1558 8.1558 8.2303 8.2303 10.2440 10.2440 k = 0.2092 0.3623-0.0000 ( 2573 PWs) bands (ev): -8.2337 -8.2337 -7.6534 -7.6534 -3.2199 -3.2199 0.3169 0.3169 0.7724 0.7724 1.7040 1.7040 2.1658 2.1658 3.0148 3.0148 4.0221 4.0221 7.6457 7.6457 8.0988 8.0988 8.1762 8.1762 10.2467 10.2467 k = 0.2026 0.3509-0.0000 ( 2573 PWs) bands (ev): -8.2723 -8.2723 -7.6604 -7.6604 -3.1824 -3.1824 0.3438 0.3438 0.7850 0.7850 1.7646 1.7646 2.2180 2.2180 3.0580 3.0580 4.0531 4.0531 7.6065 7.6065 8.0360 8.0360 8.1264 8.1264 10.2548 10.2548 k = 0.1961 0.3396-0.0000 ( 2577 PWs) bands (ev): -8.3111 -8.3111 -7.6682 -7.6682 -3.1451 -3.1451 0.3736 0.3736 0.8027 0.8027 1.8255 1.8255 2.2718 2.2718 3.0995 3.0995 4.0843 4.0843 7.5693 7.5693 7.9681 7.9681 8.0809 8.0809 10.2684 10.2684 k = 0.1895 0.3283-0.0000 ( 2573 PWs) bands (ev): -8.3498 -8.3498 -7.6768 -7.6768 -3.1082 -3.1082 0.4059 0.4059 0.8262 0.8262 1.8867 1.8867 2.3268 2.3268 3.1391 3.1391 4.1155 4.1155 7.5340 7.5340 7.8964 7.8964 8.0386 8.0386 10.2873 10.2873 k = 0.1830 0.3170-0.0000 ( 2577 PWs) bands (ev): -8.3885 -8.3885 -7.6861 -7.6861 -3.0722 -3.0722 0.4407 0.4407 0.8561 0.8561 1.9477 1.9477 2.3823 2.3823 3.1766 3.1766 4.1466 4.1466 7.5005 7.5005 7.8220 7.8220 7.9991 7.9991 10.3112 10.3112 k = 0.1765 0.3057-0.0000 ( 2575 PWs) bands (ev): -8.4268 -8.4268 -7.6961 -7.6961 -3.0372 -3.0372 0.4779 0.4779 0.8927 0.8927 2.0084 2.0084 2.4380 2.4380 3.2121 3.2121 4.1776 4.1776 7.4683 7.4683 7.7458 7.7458 7.9617 7.9617 10.3392 10.3392 k = 0.1699 0.2943-0.0000 ( 2579 PWs) bands (ev): -8.4647 -8.4647 -7.7066 -7.7066 -3.0035 -3.0035 0.5178 0.5178 0.9361 0.9361 2.0683 2.0683 2.4934 2.4934 3.2455 3.2455 4.2084 4.2084 7.4372 7.4372 7.6686 7.6686 7.9262 7.9262 10.3683 10.3683 k = 0.1634 0.2830-0.0000 ( 2583 PWs) bands (ev): -8.5022 -8.5022 -7.7176 -7.7176 -2.9714 -2.9714 0.5605 0.5605 0.9861 0.9861 2.1273 2.1273 2.5480 2.5480 3.2767 3.2767 4.2387 4.2387 7.4069 7.4069 7.5911 7.5911 7.8923 7.8923 10.3885 10.3885 k = 0.1569 0.2717-0.0000 ( 2583 PWs) bands (ev): -8.5389 -8.5389 -7.7291 -7.7291 -2.9412 -2.9412 0.6065 0.6065 1.0424 1.0424 2.1852 2.1852 2.6014 2.6014 3.3058 3.3058 4.2682 4.2682 7.3768 7.3768 7.5140 7.5140 7.8596 7.8596 10.3954 10.3954 k = 0.1503 0.2604-0.0000 ( 2579 PWs) bands (ev): -8.5749 -8.5749 -7.7408 -7.7408 -2.9128 -2.9128 0.6561 0.6561 1.1046 1.1046 2.2417 2.2417 2.6534 2.6534 3.3328 3.3328 4.2967 4.2967 7.3460 7.3460 7.4388 7.4388 7.8278 7.8278 10.4004 10.4004 k = 0.1438 0.2491-0.0000 ( 2583 PWs) bands (ev): -8.6101 -8.6101 -7.7528 -7.7528 -2.8866 -2.8866 0.7098 0.7098 1.1721 1.1721 2.2967 2.2967 2.7035 2.7035 3.3579 3.3579 4.3237 4.3237 7.3114 7.3114 7.3689 7.3689 7.7961 7.7961 10.4082 10.4082 k = 0.1373 0.2377-0.0000 ( 2591 PWs) bands (ev): -8.6443 -8.6443 -7.7649 -7.7649 -2.8625 -2.8625 0.7677 0.7677 1.2443 1.2443 2.3500 2.3500 2.7515 2.7515 3.3810 3.3810 4.3486 4.3486 7.2635 7.2635 7.3147 7.3147 7.7641 7.7641 10.4203 10.4203 k = 0.1307 0.2264-0.0000 ( 2591 PWs) bands (ev): -8.6774 -8.6774 -7.7771 -7.7771 -2.8406 -2.8406 0.8301 0.8301 1.3206 1.3206 2.4015 2.4015 2.7972 2.7972 3.4023 3.4023 4.3706 4.3706 7.2010 7.2010 7.2780 7.2780 7.7311 7.7311 10.4371 10.4371 k = 0.1242 0.2151-0.0000 ( 2591 PWs) bands (ev): -8.7094 -8.7094 -7.7893 -7.7893 -2.8209 -2.8209 0.8972 0.8972 1.4004 1.4004 2.4513 2.4513 2.8404 2.8404 3.4218 3.4218 4.3890 4.3890 7.1361 7.1361 7.2475 7.2475 7.6963 7.6963 10.4589 10.4589 k = 0.1176 0.2038-0.0000 ( 2593 PWs) bands (ev): -8.7402 -8.7402 -7.8014 -7.8014 -2.8034 -2.8034 0.9689 0.9689 1.4830 1.4830 2.4992 2.4992 2.8811 2.8811 3.4397 3.4397 4.4026 4.4026 7.0741 7.0741 7.2188 7.2188 7.6592 7.6592 10.4862 10.4862 k = 0.1111 0.1925-0.0000 ( 2597 PWs) bands (ev): -8.7697 -8.7697 -7.8133 -7.8133 -2.7879 -2.7879 1.0452 1.0452 1.5678 1.5678 2.5454 2.5454 2.9191 2.9191 3.4561 3.4561 4.4103 4.4103 7.0168 7.0168 7.1909 7.1909 7.6194 7.6194 10.5191 10.5191 k = 0.1046 0.1811-0.0000 ( 2591 PWs) bands (ev): -8.7979 -8.7979 -7.8250 -7.8250 -2.7745 -2.7745 1.1258 1.1258 1.6540 1.6540 2.5899 2.5899 2.9548 2.9548 3.4709 3.4709 4.4112 4.4112 6.9653 6.9653 7.1635 7.1635 7.5766 7.5766 10.5581 10.5581 k = 0.0980 0.1698-0.0000 ( 2595 PWs) bands (ev): -8.8246 -8.8246 -7.8363 -7.8363 -2.7628 -2.7628 1.2106 1.2106 1.7408 1.7408 2.6327 2.6327 2.9882 2.9882 3.4844 3.4844 4.4039 4.4039 6.9202 6.9202 7.1365 7.1365 7.5311 7.5311 10.6034 10.6034 k = 0.0915 0.1585-0.0000 ( 2591 PWs) bands (ev): -8.8499 -8.8499 -7.8472 -7.8472 -2.7529 -2.7529 1.2991 1.2991 1.8275 1.8275 2.6742 2.6742 3.0196 3.0196 3.4964 3.4964 4.3877 4.3877 6.8817 6.8817 7.1100 7.1100 7.4834 7.4834 10.6554 10.6554 k = 0.0850 0.1472-0.0000 ( 2599 PWs) bands (ev): -8.8737 -8.8737 -7.8577 -7.8577 -2.7446 -2.7446 1.3909 1.3909 1.9130 1.9130 2.7146 2.7146 3.0494 3.0494 3.5070 3.5070 4.3617 4.3617 6.8491 6.8491 7.0842 7.0842 7.4347 7.4347 10.7143 10.7143 k = 0.0784 0.1358-0.0000 ( 2595 PWs) bands (ev): -8.8958 -8.8958 -7.8676 -7.8676 -2.7377 -2.7377 1.4855 1.4855 1.9962 1.9962 2.7540 2.7540 3.0781 3.0781 3.5162 3.5162 4.3256 4.3256 6.8212 6.8212 7.0596 7.0596 7.3867 7.3867 10.7803 10.7803 k = 0.0719 0.1245-0.0000 ( 2591 PWs) bands (ev): -8.9164 -8.9164 -7.8770 -7.8770 -2.7320 -2.7320 1.5821 1.5821 2.0762 2.0762 2.7929 2.7929 3.1062 3.1062 3.5238 3.5238 4.2793 4.2793 6.7956 6.7956 7.0369 7.0369 7.3412 7.3412 10.8534 10.8534 k = 0.0654 0.1132-0.0000 ( 2593 PWs) bands (ev): -8.9353 -8.9353 -7.8857 -7.8857 -2.7274 -2.7274 1.6801 1.6801 2.1518 2.1518 2.8315 2.8315 3.1343 3.1343 3.5298 3.5298 4.2232 4.2232 6.7692 6.7692 7.0177 7.0177 7.3005 7.3005 10.9335 10.9335 k = 0.0588 0.1019-0.0000 ( 2597 PWs) bands (ev): -8.9525 -8.9525 -7.8938 -7.8938 -2.7237 -2.7237 1.7783 1.7783 2.2218 2.2218 2.8703 2.8703 3.1630 3.1630 3.5341 3.5341 4.1579 4.1579 6.7389 6.7389 7.0033 7.0033 7.2665 7.2665 11.0200 11.0200 k = 0.0523 0.0906-0.0000 ( 2589 PWs) bands (ev): -8.9680 -8.9680 -7.9011 -7.9011 -2.7208 -2.7208 1.8756 1.8756 2.2851 2.2851 2.9096 2.9096 3.1930 3.1930 3.5364 3.5364 4.0845 4.0845 6.7029 6.7029 6.9942 6.9942 7.2407 7.2407 11.0721 11.0721 k = 0.0458 0.0792-0.0000 ( 2585 PWs) bands (ev): -8.9817 -8.9817 -7.9076 -7.9076 -2.7186 -2.7186 1.9703 1.9703 2.3412 2.3412 2.9501 2.9501 3.2245 3.2245 3.5366 3.5366 4.0042 4.0042 6.6618 6.6618 6.9895 6.9895 7.2235 7.2235 11.0340 11.0340 k = 0.0392 0.0679-0.0000 ( 2577 PWs) bands (ev): -8.9936 -8.9936 -7.9134 -7.9134 -2.7169 -2.7169 2.0606 2.0606 2.3893 2.3893 2.9923 2.9923 3.2577 3.2577 3.5343 3.5343 3.9183 3.9183 6.6178 6.6178 6.9872 6.9872 7.2147 7.2147 10.9918 10.9918 k = 0.0327 0.0566-0.0000 ( 2577 PWs) bands (ev): -9.0038 -9.0038 -7.9183 -7.9183 -2.7157 -2.7157 2.1441 2.1441 2.4293 2.4293 3.0374 3.0374 3.2922 3.2922 3.5291 3.5291 3.8286 3.8286 6.5740 6.5740 6.9858 6.9858 7.2129 7.2129 10.9504 10.9504 k = 0.0261 0.0453-0.0000 ( 2577 PWs) bands (ev): -9.0121 -9.0121 -7.9223 -7.9223 -2.7148 -2.7148 2.2182 2.2182 2.4613 2.4613 3.0866 3.0866 3.3272 3.3272 3.5206 3.5206 3.7368 3.7368 6.5334 6.5334 6.9844 6.9844 7.2161 7.2161 10.9128 10.9128 k = 0.0196 0.0340-0.0000 ( 2567 PWs) bands (ev): -9.0186 -9.0186 -7.9255 -7.9255 -2.7142 -2.7142 2.2798 2.2798 2.4855 2.4855 3.1413 3.1413 3.3615 3.3615 3.5079 3.5079 3.6458 3.6458 6.4987 6.4987 6.9829 6.9829 7.2218 7.2218 10.8812 10.8812 k = 0.0131 0.0226-0.0000 ( 2567 PWs) bands (ev): -9.0232 -9.0232 -7.9278 -7.9278 -2.7138 -2.7138 2.3261 2.3261 2.5024 2.5024 3.2021 3.2021 3.3933 3.3933 3.4884 3.4884 3.5609 3.5609 6.4723 6.4723 6.9815 6.9815 7.2277 7.2277 10.8574 10.8574 k = 0.0065 0.0113-0.0000 ( 2559 PWs) bands (ev): -9.0260 -9.0260 -7.9292 -7.9292 -2.7136 -2.7136 2.3549 2.3549 2.5123 2.5123 3.2665 3.2665 3.4147 3.4147 3.4546 3.4546 3.5012 3.5012 6.4558 6.4558 6.9804 6.9804 7.2320 7.2320 10.8426 10.8426 k = 0.0000 0.0000 0.0000 ( 2563 PWs) bands (ev): -9.0269 -9.0269 -7.9296 -7.9296 -2.7135 -2.7135 2.3647 2.3647 2.5156 2.5156 3.3096 3.3096 3.3945 3.3945 3.4500 3.4500 3.4803 3.4803 6.4501 6.4501 6.9801 6.9801 7.2335 7.2335 10.8376 10.8376 k = 0.0000 0.0000 0.0000 ( 2563 PWs) bands (ev): -9.0269 -9.0269 -7.9296 -7.9296 -2.7135 -2.7135 2.3647 2.3647 2.5156 2.5156 3.3096 3.3096 3.3945 3.3945 3.4500 3.4500 3.4803 3.4803 6.4501 6.4501 6.9801 6.9801 7.2335 7.2335 10.8376 10.8376 k = 0.0000 0.0000 0.0127 ( 2557 PWs) bands (ev): -9.0264 -9.0264 -7.9306 -7.9306 -2.7118 -2.7118 2.3587 2.3587 2.5193 2.5193 3.3090 3.3090 3.3530 3.3530 3.4812 3.4812 3.4927 3.4927 6.4494 6.4494 6.9791 6.9791 7.2326 7.2326 10.8422 10.8422 k = 0.0000 0.0000 0.0253 ( 2557 PWs) bands (ev): -9.0248 -9.0248 -7.9334 -7.9334 -2.7068 -2.7068 2.3419 2.3419 2.5292 2.5292 3.2940 3.2940 3.3071 3.3071 3.4836 3.4836 3.5553 3.5553 6.4471 6.4471 6.9762 6.9762 7.2299 7.2299 10.8560 10.8560 k = 0.0000 0.0000 0.0380 ( 2563 PWs) bands (ev): -9.0222 -9.0222 -7.9381 -7.9381 -2.6985 -2.6985 2.3170 2.3170 2.5425 2.5425 3.2354 3.2354 3.3042 3.3042 3.4876 3.4876 3.6197 3.6197 6.4433 6.4433 6.9715 6.9715 7.2255 7.2255 10.8788 10.8788 k = 0.0000 0.0000 0.0507 ( 2563 PWs) bands (ev): -9.0186 -9.0186 -7.9446 -7.9446 -2.6870 -2.6870 2.2859 2.2859 2.5574 2.5574 3.1792 3.1792 3.3004 3.3004 3.4929 3.4929 3.6843 3.6843 6.4381 6.4381 6.9650 6.9650 7.2194 7.2194 10.9104 10.9104 k = 0.0000 0.0000 0.0634 ( 2563 PWs) bands (ev): -9.0140 -9.0140 -7.9529 -7.9529 -2.6725 -2.6725 2.2498 2.2498 2.5728 2.5728 3.1262 3.1262 3.2959 3.2959 3.4993 3.4993 3.7484 3.7484 6.4316 6.4316 6.9569 6.9569 7.2118 7.2118 10.9504 10.9504 k = 0.0000 0.0000 0.0760 ( 2563 PWs) bands (ev): -9.0085 -9.0085 -7.9627 -7.9627 -2.6553 -2.6553 2.2094 2.2094 2.5879 2.5879 3.0767 3.0767 3.2908 3.2908 3.5066 3.5066 3.8114 3.8114 6.4239 6.4239 6.9473 6.9473 7.2027 7.2027 10.9979 10.9979 k = 0.0000 0.0000 0.0887 ( 2575 PWs) bands (ev): -9.0021 -9.0021 -7.9740 -7.9740 -2.6354 -2.6354 2.1651 2.1651 2.6027 2.6027 3.0313 3.0313 3.2855 3.2855 3.5145 3.5145 3.8730 3.8730 6.4151 6.4151 6.9365 6.9365 7.1925 7.1925 11.0516 11.0516 k = 0.0000 0.0000 0.1014 ( 2575 PWs) bands (ev): -8.9948 -8.9948 -7.9866 -7.9866 -2.6132 -2.6132 2.1175 2.1175 2.6168 2.6168 2.9899 2.9899 3.2800 3.2800 3.5229 3.5229 3.9328 3.9328 6.4053 6.4053 6.9246 6.9246 7.1812 7.1812 11.1052 11.1052 k = 0.0000 0.0000 0.1140 ( 2587 PWs) bands (ev): -8.9868 -8.9868 -8.0004 -8.0004 -2.5891 -2.5891 2.0673 2.0673 2.6303 2.6303 2.9526 2.9526 3.2744 3.2744 3.5315 3.5315 3.9906 3.9906 6.3947 6.3947 6.9120 6.9120 7.1691 7.1691 11.1258 11.1258 k = 0.0000 0.0000 0.1267 ( 2587 PWs) bands (ev): -8.9782 -8.9782 -8.0151 -8.0151 -2.5633 -2.5633 2.0150 2.0150 2.6431 2.6431 2.9194 2.9194 3.2688 3.2688 3.5403 3.5403 4.0461 4.0461 6.3835 6.3835 6.8987 6.8987 7.1563 7.1563 11.0926 11.0926 k = 0.0000 0.0000 0.1394 ( 2587 PWs) bands (ev): -8.9689 -8.9689 -8.0305 -8.0305 -2.5363 -2.5363 1.9614 1.9614 2.6551 2.6551 2.8899 2.8899 3.2635 3.2635 3.5490 3.5490 4.0990 4.0990 6.3718 6.3718 6.8850 6.8850 7.1432 7.1432 11.0478 11.0478 k = 0.0000 0.0000 0.1521 ( 2587 PWs) bands (ev): -8.9593 -8.9593 -8.0465 -8.0465 -2.5085 -2.5085 1.9073 1.9073 2.6664 2.6664 2.8639 2.8639 3.2583 3.2583 3.5576 3.5576 4.1492 4.1492 6.3599 6.3599 6.8713 6.8713 7.1299 7.1299 11.0029 11.0029 k = 0.0000 0.0000 0.1647 ( 2575 PWs) bands (ev): -8.9493 -8.9493 -8.0627 -8.0627 -2.4804 -2.4804 1.8537 1.8537 2.6769 2.6769 2.8411 2.8411 3.2534 3.2534 3.5660 3.5660 4.1963 4.1963 6.3479 6.3479 6.8577 6.8577 7.1167 7.1167 10.9600 10.9600 k = 0.0000 0.0000 0.1774 ( 2569 PWs) bands (ev): -8.9391 -8.9391 -8.0790 -8.0790 -2.4523 -2.4523 1.8012 1.8012 2.6866 2.6866 2.8213 2.8213 3.2488 3.2488 3.5740 3.5740 4.2403 4.2403 6.3360 6.3360 6.8444 6.8444 7.1038 7.1038 10.9200 10.9200 k = 0.0000 0.0000 0.1901 ( 2569 PWs) bands (ev): -8.9290 -8.9290 -8.0950 -8.0950 -2.4248 -2.4248 1.7507 1.7507 2.6954 2.6954 2.8041 2.8041 3.2446 3.2446 3.5815 3.5815 4.2808 4.2808 6.3245 6.3245 6.8317 6.8317 7.0914 7.0914 10.8832 10.8832 k = 0.0000 0.0000 0.2027 ( 2569 PWs) bands (ev): -8.9190 -8.9190 -8.1105 -8.1105 -2.3985 -2.3985 1.7031 1.7031 2.7034 2.7034 2.7894 2.7894 3.2408 3.2408 3.5885 3.5885 4.3178 4.3178 6.3135 6.3135 6.8198 6.8198 7.0796 7.0796 10.8499 10.8499 k = 0.0000 0.0000 0.2154 ( 2569 PWs) bands (ev): -8.9095 -8.9095 -8.1251 -8.1251 -2.3737 -2.3737 1.6590 1.6590 2.7105 2.7105 2.7768 2.7768 3.2373 3.2373 3.5949 3.5949 4.3509 4.3509 6.3031 6.3031 6.8088 6.8088 7.0688 7.0688 10.8202 10.8202 k = 0.0000 0.0000 0.2281 ( 2545 PWs) bands (ev): -8.9006 -8.9006 -8.1386 -8.1386 -2.3510 -2.3510 1.6192 1.6192 2.7168 2.7168 2.7662 2.7662 3.2343 3.2343 3.6006 3.6006 4.3801 4.3801 6.2938 6.2938 6.7989 6.7989 7.0591 7.0591 10.7943 10.7943 k = 0.0000 0.0000 0.2408 ( 2545 PWs) bands (ev): -8.8925 -8.8925 -8.1507 -8.1507 -2.3309 -2.3309 1.5843 1.5843 2.7221 2.7221 2.7575 2.7575 3.2318 3.2318 3.6055 3.6055 4.4051 4.4051 6.2854 6.2854 6.7903 6.7903 7.0505 7.0505 10.7722 10.7722 k = 0.0000 0.0000 0.2534 ( 2545 PWs) bands (ev): -8.8855 -8.8855 -8.1611 -8.1611 -2.3138 -2.3138 1.5549 1.5549 2.7265 2.7265 2.7505 2.7505 3.2296 3.2296 3.6096 3.6096 4.4257 4.4257 6.2784 6.2784 6.7830 6.7830 7.0434 7.0434 10.7540 10.7540 k = 0.0000 0.0000 0.2661 ( 2556 PWs) bands (ev): -8.8798 -8.8798 -8.1694 -8.1694 -2.3001 -2.3001 1.5315 1.5315 2.7301 2.7301 2.7451 2.7451 3.2280 3.2280 3.6128 3.6128 4.4420 4.4420 6.2728 6.2728 6.7773 6.7773 7.0377 7.0377 10.7398 10.7398 k = 0.0000 0.0000 0.2788 ( 2562 PWs) bands (ev): -8.8756 -8.8756 -8.1756 -8.1756 -2.2900 -2.2900 1.5145 1.5145 2.7328 2.7328 2.7411 2.7411 3.2268 3.2268 3.6152 3.6152 4.4537 4.4537 6.2686 6.2686 6.7731 6.7731 7.0336 7.0336 10.7297 10.7297 k = 0.0000 0.0000 0.2915 ( 2580 PWs) bands (ev): -8.8730 -8.8730 -8.1794 -8.1794 -2.2839 -2.2839 1.5042 1.5042 2.7347 2.7347 2.7383 2.7383 3.2261 3.2261 3.6166 3.6166 4.4607 4.4607 6.2661 6.2661 6.7706 6.7706 7.0311 7.0311 10.7236 10.7236 k = 0.0000 0.0000 0.3041 ( 2580 PWs) bands (ev): -8.8721 -8.8721 -8.1807 -8.1807 -2.2819 -2.2819 1.5007 1.5007 2.7362 2.7362 2.7366 2.7366 3.2258 3.2258 3.6171 3.6171 4.4631 4.4631 6.2653 6.2653 6.7698 6.7698 7.0302 7.0302 10.7215 10.7215 k = 0.0000 0.0000 0.3041 ( 2580 PWs) bands (ev): -8.8721 -8.8721 -8.1807 -8.1807 -2.2819 -2.2819 1.5007 1.5007 2.7362 2.7362 2.7366 2.7366 3.2258 3.2258 3.6171 3.6171 4.4631 4.4631 6.2653 6.2653 6.7698 6.7698 7.0302 7.0302 10.7215 10.7215 k = 0.0114 0.0066 0.3041 ( 2576 PWs) bands (ev): -8.8712 -8.8712 -8.1801 -8.1801 -2.2828 -2.2828 1.5010 1.5010 2.7155 2.7155 2.7475 2.7475 3.2245 3.2245 3.6113 3.6113 4.4643 4.4643 6.2735 6.2735 6.7735 6.7735 7.0322 7.0322 10.7252 10.7252 k = 0.0227 0.0131 0.3041 ( 2568 PWs) bands (ev): -8.8685 -8.8685 -8.1784 -8.1784 -2.2855 -2.2855 1.5017 1.5017 2.6846 2.6846 2.7491 2.7491 3.2206 3.2206 3.5943 3.5943 4.4677 4.4677 6.2977 6.2977 6.7848 6.7848 7.0384 7.0384 10.7361 10.7361 k = 0.0341 0.0197 0.3041 ( 2564 PWs) bands (ev): -8.8639 -8.8639 -8.1756 -8.1756 -2.2900 -2.2900 1.5029 1.5029 2.6439 2.6439 2.7419 2.7419 3.2139 3.2139 3.5675 3.5675 4.4729 4.4729 6.3356 6.3356 6.8043 6.8043 7.0491 7.0491 10.7536 10.7536 k = 0.0455 0.0262 0.3041 ( 2556 PWs) bands (ev): -8.8576 -8.8576 -8.1716 -8.1716 -2.2964 -2.2964 1.5044 1.5044 2.5937 2.5937 2.7268 2.7268 3.2039 3.2039 3.5327 3.5327 4.4789 4.4789 6.3843 6.3843 6.8327 6.8327 7.0648 7.0648 10.7765 10.7765 k = 0.0568 0.0328 0.3041 ( 2556 PWs) bands (ev): -8.8495 -8.8495 -8.1666 -8.1666 -2.3046 -2.3046 1.5060 1.5060 2.5347 2.5347 2.7049 2.7049 3.1896 3.1896 3.4927 3.4927 4.4848 4.4848 6.4398 6.4398 6.8709 6.8709 7.0865 7.0865 10.8028 10.8028 k = 0.0682 0.0394 0.3041 ( 2560 PWs) bands (ev): -8.8395 -8.8395 -8.1604 -8.1604 -2.3148 -2.3148 1.5074 1.5074 2.4679 2.4679 2.6774 2.6774 3.1693 3.1693 3.4510 3.4510 4.4892 4.4892 6.4981 6.4981 6.9191 6.9191 7.1157 7.1157 10.8278 10.8278 k = 0.0795 0.0459 0.3041 ( 2560 PWs) bands (ev): -8.8279 -8.8279 -8.1532 -8.1532 -2.3269 -2.3269 1.5082 1.5082 2.3946 2.3946 2.6452 2.6452 3.1412 3.1412 3.4110 3.4110 4.4910 4.4910 6.5562 6.5562 6.9757 6.9757 7.1548 7.1548 10.8383 10.8383 k = 0.0909 0.0525 0.3041 ( 2564 PWs) bands (ev): -8.8145 -8.8145 -8.1450 -8.1450 -2.3411 -2.3411 1.5078 1.5078 2.3162 2.3162 2.6094 2.6094 3.1039 3.1039 3.3757 3.3757 4.4891 4.4891 6.6120 6.6120 7.0365 7.0365 7.2076 7.2076 10.8076 10.8076 k = 0.1023 0.0590 0.3041 ( 2566 PWs) bands (ev): -8.7994 -8.7994 -8.1358 -8.1358 -2.3573 -2.3573 1.5054 1.5054 2.2346 2.2346 2.5709 2.5709 3.0576 3.0576 3.3463 3.3463 4.4826 4.4826 6.6654 6.6654 7.0957 7.0957 7.2775 7.2775 10.7382 10.7382 k = 0.1136 0.0656 0.3041 ( 2574 PWs) bands (ev): -8.7826 -8.7826 -8.1256 -8.1256 -2.3757 -2.3757 1.4999 1.4999 2.1519 2.1519 2.5305 2.5305 3.0039 3.0039 3.3221 3.3221 4.4709 4.4709 6.7169 6.7169 7.1510 7.1510 7.3638 7.3638 10.6558 10.6558 k = 0.1250 0.0722 0.3041 ( 2574 PWs) bands (ev): -8.7642 -8.7642 -8.1145 -8.1145 -2.3963 -2.3963 1.4893 1.4893 2.0705 2.0705 2.4890 2.4890 2.9454 2.9454 3.3016 3.3016 4.4537 4.4537 6.7672 6.7672 7.2034 7.2034 7.4619 7.4619 10.5712 10.5712 k = 0.1364 0.0787 0.3041 ( 2572 PWs) bands (ev): -8.7442 -8.7442 -8.1026 -8.1026 -2.4191 -2.4191 1.4712 1.4712 1.9936 1.9936 2.4471 2.4471 2.8842 2.8842 3.2836 3.2836 4.4310 4.4310 6.8171 6.8171 7.2548 7.2548 7.5663 7.5663 10.4881 10.4881 k = 0.1477 0.0853 0.3041 ( 2572 PWs) bands (ev): -8.7226 -8.7226 -8.0898 -8.0898 -2.4441 -2.4441 1.4428 1.4428 1.9248 1.9248 2.4056 2.4056 2.8220 2.8220 3.2668 3.2668 4.4030 4.4030 6.8667 6.8667 7.3065 7.3065 7.6723 7.6723 10.4079 10.4079 k = 0.1591 0.0919 0.3041 ( 2584 PWs) bands (ev): -8.6996 -8.6996 -8.0763 -8.0763 -2.4715 -2.4715 1.4010 1.4010 1.8672 1.8672 2.3653 2.3653 2.7599 2.7599 3.2506 3.2506 4.3699 4.3699 6.9163 6.9163 7.3587 7.3587 7.7761 7.7761 10.3314 10.3314 k = 0.1705 0.0984 0.3041 ( 2588 PWs) bands (ev): -8.6751 -8.6751 -8.0621 -8.0621 -2.5011 -2.5011 1.3450 1.3450 1.8221 1.8221 2.3269 2.3269 2.6990 2.6990 3.2346 3.2346 4.3324 4.3324 6.9654 6.9654 7.4115 7.4115 7.8746 7.8746 10.2592 10.2592 k = 0.1818 0.1050 0.3041 ( 2588 PWs) bands (ev): -8.6493 -8.6493 -8.0473 -8.0473 -2.5331 -2.5331 1.2759 1.2759 1.7884 1.7884 2.2914 2.2914 2.6396 2.6396 3.2187 3.2187 4.2909 4.2909 7.0139 7.0139 7.4647 7.4647 7.9647 7.9647 10.1916 10.1916 k = 0.1932 0.1115 0.3041 ( 2588 PWs) bands (ev): -8.6221 -8.6221 -8.0319 -8.0319 -2.5673 -2.5673 1.1970 1.1970 1.7630 1.7630 2.2592 2.2592 2.5822 2.5822 3.2027 3.2027 4.2461 4.2461 7.0612 7.0612 7.5178 7.5178 8.0440 8.0440 10.1286 10.1286 k = 0.2045 0.1181 0.3041 ( 2584 PWs) bands (ev): -8.5937 -8.5937 -8.0161 -8.0161 -2.6037 -2.6037 1.1116 1.1116 1.7428 1.7428 2.2312 2.2312 2.5271 2.5271 3.1867 3.1867 4.1984 4.1984 7.1069 7.1069 7.5705 7.5705 8.1103 8.1103 10.0704 10.0704 k = 0.2159 0.1247 0.3041 ( 2582 PWs) bands (ev): -8.5641 -8.5641 -7.9998 -7.9998 -2.6423 -2.6423 1.0223 1.0223 1.7251 1.7251 2.2076 2.2076 2.4745 2.4745 3.1708 3.1708 4.1487 4.1487 7.1506 7.1506 7.6223 7.6223 8.1618 8.1618 10.0166 10.0166 k = 0.2273 0.1312 0.3041 ( 2576 PWs) bands (ev): -8.5335 -8.5335 -7.9833 -7.9833 -2.6828 -2.6828 0.9311 0.9311 1.7083 1.7083 2.1886 2.1886 2.4246 2.4246 3.1550 3.1550 4.0972 4.0972 7.1920 7.1920 7.6728 7.6728 8.1976 8.1976 9.9670 9.9670 k = 0.2386 0.1378 0.3041 ( 2578 PWs) bands (ev): -8.5019 -8.5019 -7.9666 -7.9666 -2.7253 -2.7253 0.8395 0.8395 1.6914 1.6914 2.1738 2.1738 2.3777 2.3777 3.1395 3.1395 4.0447 4.0447 7.2306 7.2306 7.7217 7.7217 8.2174 8.2174 9.9210 9.9210 k = 0.2500 0.1443 0.3041 ( 2586 PWs) bands (ev): -8.4695 -8.4695 -7.9498 -7.9498 -2.7694 -2.7694 0.7486 0.7486 1.6740 1.6740 2.1627 2.1627 2.3341 2.3341 3.1244 3.1244 3.9917 3.9917 7.2662 7.2662 7.7686 7.7686 8.2220 8.2220 9.8780 9.8780 k = 0.2614 0.1509 0.3041 ( 2582 PWs) bands (ev): -8.4362 -8.4362 -7.9330 -7.9330 -2.8150 -2.8150 0.6589 0.6589 1.6563 1.6563 2.1540 2.1540 2.2945 2.2945 3.1098 3.1098 3.9385 3.9385 7.2987 7.2987 7.8132 7.8132 8.2126 8.2126 9.8374 9.8374 k = 0.2727 0.1575 0.3041 ( 2586 PWs) bands (ev): -8.4024 -8.4024 -7.9164 -7.9164 -2.8618 -2.8618 0.5712 0.5712 1.6384 1.6384 2.1459 2.1459 2.2601 2.2601 3.0959 3.0959 3.8857 3.8857 7.3279 7.3279 7.8553 7.8553 8.1909 8.1909 9.7986 9.7986 k = 0.2841 0.1640 0.3041 ( 2588 PWs) bands (ev): -8.3680 -8.3680 -7.9000 -7.9000 -2.9096 -2.9096 0.4858 0.4858 1.6207 1.6207 2.1356 2.1356 2.2328 2.2328 3.0829 3.0829 3.8336 3.8336 7.3538 7.3538 7.8945 7.8945 8.1593 8.1593 9.7611 9.7611 k = 0.2955 0.1706 0.3041 ( 2588 PWs) bands (ev): -8.3332 -8.3332 -7.8839 -7.8839 -2.9581 -2.9581 0.4031 0.4031 1.6035 1.6035 2.1206 2.1206 2.2147 2.2147 3.0708 3.0708 3.7826 3.7826 7.3766 7.3766 7.9304 7.9304 8.1201 8.1201 9.7244 9.7244 k = 0.3068 0.1771 0.3041 ( 2576 PWs) bands (ev): -8.2982 -8.2982 -7.8683 -7.8683 -3.0069 -3.0069 0.3235 0.3235 1.5871 1.5871 2.1007 2.1007 2.2052 2.2052 3.0596 3.0596 3.7332 3.7332 7.3962 7.3962 7.9608 7.9608 8.0774 8.0774 9.6884 9.6884 k = 0.3182 0.1837 0.3041 ( 2576 PWs) bands (ev): -8.2631 -8.2631 -7.8534 -7.8534 -3.0557 -3.0557 0.2472 0.2472 1.5716 1.5716 2.0783 2.0783 2.2014 2.2014 3.0496 3.0496 3.6856 3.6856 7.4128 7.4128 7.9749 7.9749 8.0439 8.0439 9.6529 9.6529 k = 0.3295 0.1903 0.3041 ( 2576 PWs) bands (ev): -8.2281 -8.2281 -7.8393 -7.8393 -3.1042 -3.1042 0.1744 0.1744 1.5572 1.5572 2.0558 2.0558 2.2004 2.2004 3.0406 3.0406 3.6403 3.6403 7.4266 7.4266 7.9461 7.9461 8.0479 8.0479 9.6177 9.6177 k = 0.3409 0.1968 0.3041 ( 2576 PWs) bands (ev): -8.1933 -8.1933 -7.8260 -7.8260 -3.1520 -3.1520 0.1053 0.1053 1.5440 1.5440 2.0348 2.0348 2.2004 2.2004 3.0327 3.0327 3.5974 3.5974 7.4378 7.4378 7.8960 7.8960 8.0695 8.0695 9.5831 9.5831 k = 0.3523 0.2034 0.3041 ( 2572 PWs) bands (ev): -8.1589 -8.1589 -7.8137 -7.8137 -3.1987 -3.1987 0.0401 0.0401 1.5319 1.5319 2.0158 2.0158 2.2004 2.2004 3.0258 3.0258 3.5574 3.5574 7.4463 7.4463 7.8419 7.8419 8.0925 8.0925 9.5491 9.5491 k = 0.3636 0.2099 0.3041 ( 2572 PWs) bands (ev): -8.1252 -8.1252 -7.8026 -7.8026 -3.2439 -3.2439 -0.0209 -0.0209 1.5209 1.5209 1.9992 1.9992 2.1998 2.1998 3.0196 3.0196 3.5205 3.5205 7.4522 7.4522 7.7881 7.7881 8.1145 8.1145 9.5159 9.5159 k = 0.3750 0.2165 0.3041 ( 2572 PWs) bands (ev): -8.0921 -8.0921 -7.7928 -7.7928 -3.2873 -3.2873 -0.0777 -0.0777 1.5110 1.5110 1.9853 1.9853 2.1982 2.1982 3.0142 3.0142 3.4870 3.4870 7.4554 7.4554 7.7365 7.7365 8.1346 8.1346 9.4838 9.4838 k = 0.3864 0.2231 0.3041 ( 2572 PWs) bands (ev): -8.0601 -8.0601 -7.7845 -7.7845 -3.3285 -3.3285 -0.1301 -0.1301 1.5021 1.5021 1.9741 1.9741 2.1955 2.1955 3.0092 3.0092 3.4570 3.4570 7.4555 7.4555 7.6888 7.6888 8.1529 8.1529 9.4530 9.4530 k = 0.3977 0.2296 0.3041 ( 2572 PWs) bands (ev): -8.0292 -8.0292 -7.7776 -7.7776 -3.3670 -3.3670 -0.1779 -0.1779 1.4940 1.4940 1.9655 1.9655 2.1916 2.1916 3.0047 3.0047 3.4307 3.4307 7.4517 7.4517 7.6467 7.6467 8.1693 8.1693 9.4240 9.4240 k = 0.4091 0.2362 0.3041 ( 2560 PWs) bands (ev): -7.9997 -7.9997 -7.7724 -7.7724 -3.4026 -3.4026 -0.2211 -0.2211 1.4869 1.4869 1.9594 1.9594 2.1867 2.1867 3.0003 3.0003 3.4080 3.4080 7.4433 7.4433 7.6120 7.6120 8.1838 8.1838 9.3968 9.3968 k = 0.4205 0.2427 0.3041 ( 2562 PWs) bands (ev): -7.9718 -7.9718 -7.7689 -7.7689 -3.4348 -3.4348 -0.2594 -0.2594 1.4805 1.4805 1.9555 1.9555 2.1809 2.1809 2.9960 2.9960 3.3890 3.3890 7.4297 7.4297 7.5858 7.5858 8.1964 8.1964 9.3720 9.3720 k = 0.4318 0.2493 0.3041 ( 2564 PWs) bands (ev): -7.9457 -7.9457 -7.7671 -7.7671 -3.4635 -3.4635 -0.2929 -0.2929 1.4750 1.4750 1.9536 1.9536 2.1745 2.1745 2.9920 2.9920 3.3734 3.3734 7.4119 7.4119 7.5680 7.5680 8.2073 8.2073 9.3498 9.3498 k = 0.4432 0.2559 0.3041 ( 2560 PWs) bands (ev): -7.9217 -7.9217 -7.7671 -7.7671 -3.4883 -3.4883 -0.3214 -0.3214 1.4703 1.4703 1.9532 1.9532 2.1678 2.1678 2.9881 2.9881 3.3611 3.3611 7.3921 7.3921 7.5567 7.5567 8.2164 8.2164 9.3305 9.3305 k = 0.4545 0.2624 0.3041 ( 2552 PWs) bands (ev): -7.9001 -7.9001 -7.7687 -7.7687 -3.5089 -3.5089 -0.3448 -0.3448 1.4664 1.4664 1.9539 1.9539 2.1613 2.1613 2.9846 2.9846 3.3516 3.3516 7.3730 7.3730 7.5498 7.5498 8.2238 8.2238 9.3143 9.3143 k = 0.4659 0.2690 0.3041 ( 2554 PWs) bands (ev): -7.8814 -7.8814 -7.7717 -7.7717 -3.5252 -3.5252 -0.3631 -0.3631 1.4633 1.4633 1.9553 1.9553 2.1555 2.1555 2.9816 2.9816 3.3447 3.3447 7.3566 7.3566 7.5456 7.5456 8.2295 8.2295 9.3015 9.3015 k = 0.4773 0.2756 0.3041 ( 2552 PWs) bands (ev): -7.8663 -7.8663 -7.7753 -7.7753 -3.5370 -3.5370 -0.3762 -0.3762 1.4611 1.4611 1.9567 1.9567 2.1509 2.1509 2.9794 2.9794 3.3400 3.3400 7.3441 7.3441 7.5432 7.5432 8.2336 8.2336 9.2922 9.2922 k = 0.4886 0.2821 0.3041 ( 2552 PWs) bands (ev): -7.8562 -7.8562 -7.7786 -7.7786 -3.5441 -3.5441 -0.3841 -0.3841 1.4598 1.4598 1.9578 1.9578 2.1479 2.1479 2.9780 2.9780 3.3373 3.3373 7.3364 7.3364 7.5419 7.5419 8.2360 8.2360 9.2865 9.2865 k = 0.5000 0.2887 0.3041 ( 2548 PWs) bands (ev): -7.8525 -7.8525 -7.7800 -7.7800 -3.5464 -3.5464 -0.3867 -0.3867 1.4593 1.4593 1.9582 1.9582 2.1469 2.1469 2.9775 2.9775 3.3364 3.3364 7.3338 7.3338 7.5415 7.5415 8.2368 8.2368 9.2847 9.2847 k = 0.5000 0.2887 0.3041 ( 2548 PWs) bands (ev): -7.8525 -7.8525 -7.7800 -7.7800 -3.5464 -3.5464 -0.3867 -0.3867 1.4593 1.4593 1.9582 1.9582 2.1469 2.1469 2.9775 2.9775 3.3364 3.3364 7.3338 7.3338 7.5415 7.5415 8.2368 8.2368 9.2847 9.2847 k = 0.4936 0.2998 0.3041 ( 2556 PWs) bands (ev): -7.8522 -7.8522 -7.7797 -7.7797 -3.5465 -3.5465 -0.3857 -0.3857 1.4526 1.4526 1.9295 1.9295 2.1750 2.1750 2.9797 2.9797 3.3386 3.3386 7.3360 7.3360 7.5440 7.5440 8.2324 8.2324 9.2889 9.2889 k = 0.4872 0.3109 0.3041 ( 2552 PWs) bands (ev): -7.8511 -7.8511 -7.7787 -7.7787 -3.5467 -3.5467 -0.3827 -0.3827 1.4325 1.4325 1.8700 1.8700 2.2327 2.2327 2.9861 2.9861 3.3457 3.3457 7.3424 7.3424 7.5518 7.5518 8.2195 8.2195 9.3015 9.3015 k = 0.4808 0.3220 0.3041 ( 2548 PWs) bands (ev): -7.8494 -7.8494 -7.7771 -7.7771 -3.5470 -3.5470 -0.3777 -0.3777 1.3989 1.3989 1.8039 1.8039 2.2959 2.2959 2.9961 2.9961 3.3585 3.3585 7.3522 7.3522 7.5650 7.5650 8.1987 8.1987 9.3225 9.3225 k = 0.4744 0.3331 0.3041 ( 2550 PWs) bands (ev): -7.8470 -7.8470 -7.7748 -7.7748 -3.5475 -3.5475 -0.3708 -0.3708 1.3522 1.3522 1.7390 1.7390 2.3566 2.3566 3.0082 3.0082 3.3784 3.3784 7.3644 7.3644 7.5834 7.5834 8.1710 8.1710 9.3520 9.3520 k = 0.4679 0.3442 0.3041 ( 2554 PWs) bands (ev): -7.8440 -7.8440 -7.7720 -7.7720 -3.5482 -3.5482 -0.3619 -0.3619 1.2937 1.2937 1.6773 1.6773 2.4120 2.4120 3.0209 3.0209 3.4068 3.4068 7.3779 7.3779 7.6066 7.6066 8.1380 8.1380 9.3900 9.3900 k = 0.4615 0.3553 0.3041 ( 2558 PWs) bands (ev): -7.8403 -7.8403 -7.7686 -7.7686 -3.5491 -3.5491 -0.3511 -0.3511 1.2260 1.2260 1.6185 1.6185 2.4612 2.4612 3.0326 3.0326 3.4445 3.4445 7.3916 7.3916 7.6332 7.6332 8.1018 8.1018 9.4364 9.4364 k = 0.4551 0.3664 0.3041 ( 2558 PWs) bands (ev): -7.8361 -7.8361 -7.7647 -7.7647 -3.5502 -3.5502 -0.3384 -0.3384 1.1517 1.1517 1.5612 1.5612 2.5042 2.5042 3.0423 3.0423 3.4915 3.4915 7.4051 7.4051 7.6602 7.6602 8.0656 8.0656 9.4914 9.4914 k = 0.4487 0.3775 0.3041 ( 2558 PWs) bands (ev): -7.8312 -7.8312 -7.7604 -7.7604 -3.5516 -3.5516 -0.3239 -0.3239 1.0738 1.0738 1.5042 1.5042 2.5417 2.5417 3.0496 3.0496 3.5466 3.5466 7.4181 7.4181 7.6829 7.6829 8.0339 8.0339 9.5550 9.5550 k = 0.4423 0.3886 0.3041 ( 2558 PWs) bands (ev): -7.8258 -7.8258 -7.7556 -7.7556 -3.5533 -3.5533 -0.3075 -0.3075 0.9942 0.9942 1.4463 1.4463 2.5746 2.5746 3.0547 3.0547 3.6081 3.6081 7.4303 7.4303 7.6948 7.6948 8.0128 8.0128 9.6273 9.6273 k = 0.4359 0.3997 0.3041 ( 2566 PWs) bands (ev): -7.8200 -7.8200 -7.7505 -7.7505 -3.5553 -3.5553 -0.2894 -0.2894 0.9148 0.9148 1.3872 1.3872 2.6039 2.6039 3.0580 3.0580 3.6737 3.6737 7.4418 7.4418 7.6902 7.6902 8.0075 8.0075 9.7082 9.7082 k = 0.4295 0.4108 0.3041 ( 2564 PWs) bands (ev): -7.8136 -7.8136 -7.7452 -7.7452 -3.5577 -3.5577 -0.2697 -0.2697 0.8368 0.8368 1.3266 1.3266 2.6303 2.6303 3.0602 3.0602 3.7413 3.7413 7.4522 7.4522 7.6688 7.6688 8.0177 8.0177 9.7978 9.7978 k = 0.4231 0.4219 0.3041 ( 2570 PWs) bands (ev): -7.8069 -7.8069 -7.7397 -7.7397 -3.5604 -3.5604 -0.2483 -0.2483 0.7614 0.7614 1.2645 1.2645 2.6545 2.6545 3.0616 3.0616 3.8091 3.8091 7.4611 7.4611 7.6362 7.6362 8.0377 8.0377 9.8961 9.8961 k = 0.4167 0.4330 0.3041 ( 2566 PWs) bands (ev): -7.7998 -7.7998 -7.7341 -7.7341 -3.5634 -3.5634 -0.2255 -0.2255 0.6892 0.6892 1.2014 1.2014 2.6772 2.6772 3.0625 3.0625 3.8756 3.8756 7.4673 7.4673 7.5992 7.5992 8.0611 8.0611 10.0030 10.0030 k = 0.4103 0.4441 0.3041 ( 2570 PWs) bands (ev): -7.7925 -7.7925 -7.7285 -7.7285 -3.5669 -3.5669 -0.2014 -0.2014 0.6209 0.6209 1.1375 1.1375 2.6987 2.6987 3.0632 3.0632 3.9392 3.9392 7.4682 7.4682 7.5647 7.5647 8.0834 8.0834 10.1186 10.1186 k = 0.4038 0.4552 0.3041 ( 2566 PWs) bands (ev): -7.7849 -7.7849 -7.7231 -7.7231 -3.5707 -3.5707 -0.1762 -0.1762 0.5572 0.5572 1.0734 1.0734 2.7191 2.7191 3.0637 3.0637 3.9990 3.9990 7.4587 7.4587 7.5405 7.5405 8.1019 8.1019 10.2427 10.2427 k = 0.3974 0.4663 0.3041 ( 2566 PWs) bands (ev): -7.7771 -7.7771 -7.7179 -7.7179 -3.5748 -3.5748 -0.1501 -0.1501 0.4985 0.4985 1.0097 1.0097 2.7388 2.7388 3.0642 3.0642 4.0541 4.0541 7.4370 7.4370 7.5299 7.5299 8.1153 8.1153 10.3753 10.3753 k = 0.3910 0.4774 0.3041 ( 2570 PWs) bands (ev): -7.7693 -7.7693 -7.7130 -7.7130 -3.5791 -3.5791 -0.1234 -0.1234 0.4452 0.4452 0.9469 0.9469 2.7576 2.7576 3.0645 3.0645 4.1038 4.1038 7.4103 7.4103 7.5265 7.5265 8.1233 8.1233 10.5162 10.5162 k = 0.3846 0.4885 0.3041 ( 2572 PWs) bands (ev): -7.7614 -7.7614 -7.7087 -7.7087 -3.5836 -3.5836 -0.0967 -0.0967 0.3978 0.3978 0.8859 0.8859 2.7756 2.7756 3.0648 3.0648 4.1476 4.1476 7.3852 7.3852 7.5245 7.5245 8.1264 8.1264 10.6651 10.6651 k = 0.3782 0.4996 0.3041 ( 2580 PWs) bands (ev): -7.7536 -7.7536 -7.7049 -7.7049 -3.5882 -3.5882 -0.0705 -0.0705 0.3567 0.3567 0.8273 0.8273 2.7927 2.7927 3.0648 3.0648 4.1853 4.1853 7.3646 7.3646 7.5212 7.5212 8.1254 8.1254 10.8218 10.8218 k = 0.3718 0.5107 0.3041 ( 2586 PWs) bands (ev): -7.7459 -7.7459 -7.7019 -7.7019 -3.5928 -3.5928 -0.0457 -0.0457 0.3224 0.3224 0.7720 0.7720 2.8087 2.8087 3.0646 3.0646 4.2167 4.2167 7.3498 7.3498 7.5151 7.5151 8.1216 8.1216 10.9859 10.9859 k = 0.3654 0.5218 0.3041 ( 2582 PWs) bands (ev): -7.7384 -7.7384 -7.6998 -7.6998 -3.5972 -3.5972 -0.0231 -0.0231 0.2952 0.2952 0.7210 0.7210 2.8233 2.8233 3.0642 3.0642 4.2420 4.2420 7.3415 7.3415 7.5056 7.5056 8.1164 8.1164 11.1568 11.1568 k = 0.3590 0.5329 0.3041 ( 2582 PWs) bands (ev): -7.7312 -7.7312 -7.6987 -7.6987 -3.6012 -3.6012 -0.0040 -0.0040 0.2755 0.2755 0.6757 0.6757 2.8362 2.8362 3.0636 3.0636 4.2615 4.2615 7.3400 7.3400 7.4923 7.4923 8.1108 8.1108 11.3333 11.3333 k = 0.3526 0.5440 0.3041 ( 2586 PWs) bands (ev): -7.7244 -7.7244 -7.6987 -7.6987 -3.6047 -3.6047 0.0107 0.0107 0.2629 0.2629 0.6375 0.6375 2.8470 2.8470 3.0628 3.0628 4.2755 4.2755 7.3451 7.3451 7.4753 7.4753 8.1059 8.1059 11.4920 11.4920 k = 0.3462 0.5551 0.3041 ( 2586 PWs) bands (ev): -7.7180 -7.7180 -7.6999 -7.6999 -3.6074 -3.6074 0.0205 0.0205 0.2564 0.2564 0.6083 0.6083 2.8553 2.8553 3.0621 3.0621 4.2848 4.2848 7.3565 7.3565 7.4551 7.4551 8.1022 8.1022 11.5319 11.5319 k = 0.3397 0.5662 0.3041 ( 2570 PWs) bands (ev): -7.7122 -7.7122 -7.7026 -7.7026 -3.6092 -3.6092 0.0258 0.0258 0.2540 0.2540 0.5898 0.5898 2.8606 2.8606 3.0615 3.0615 4.2898 4.2898 7.3728 7.3728 7.4332 7.4332 8.1000 8.1000 11.5525 11.5525 k = 0.3333 0.5774 0.3041 ( 2574 PWs) bands (ev): -7.7076 -7.7076 -7.7060 -7.7060 -3.6099 -3.6099 0.0273 0.0273 0.2535 0.2535 0.5835 0.5835 2.8625 2.8625 3.0613 3.0613 4.2913 4.2913 7.3855 7.3855 7.4186 7.4186 8.0993 8.0993 11.5599 11.5599 k = 0.3333 0.5774 0.3041 ( 2574 PWs) bands (ev): -7.7076 -7.7076 -7.7060 -7.7060 -3.6099 -3.6099 0.0273 0.0273 0.2535 0.2535 0.5835 0.5835 2.8625 2.8625 3.0613 3.0613 4.2913 4.2913 7.3855 7.3855 7.4186 7.4186 8.0993 8.0993 11.5599 11.5599 k = 0.3268 0.5660 0.3041 ( 2574 PWs) bands (ev): -7.7128 -7.7128 -7.7021 -7.7021 -3.6091 -3.6091 0.0260 0.0260 0.2539 0.2539 0.5899 0.5899 2.8605 2.8605 3.0616 3.0616 4.2900 4.2900 7.3695 7.3695 7.4367 7.4367 8.0999 8.0999 11.5508 11.5508 k = 0.3203 0.5547 0.3041 ( 2578 PWs) bands (ev): -7.7204 -7.7204 -7.6982 -7.6982 -3.6067 -3.6067 0.0223 0.0223 0.2559 0.2559 0.6079 0.6079 2.8544 2.8544 3.0622 3.0622 4.2865 4.2865 7.3429 7.3429 7.4699 7.4699 8.1015 8.1015 11.5194 11.5194 k = 0.3137 0.5434 0.3041 ( 2582 PWs) bands (ev): -7.7299 -7.7299 -7.6951 -7.6951 -3.6024 -3.6024 0.0169 0.0169 0.2608 0.2608 0.6355 0.6355 2.8443 2.8443 3.0631 3.0631 4.2814 4.2814 7.3153 7.3153 7.5088 7.5088 8.1037 8.1037 11.4620 11.4621 k = 0.3072 0.5321 0.3041 ( 2578 PWs) bands (ev): -7.7414 -7.7414 -7.6929 -7.6929 -3.5961 -3.5961 0.0103 0.0103 0.2703 0.2703 0.6705 0.6705 2.8305 2.8305 3.0638 3.0638 4.2755 4.2755 7.2884 7.2884 7.5519 7.5519 8.1061 8.1061 11.3828 11.3828 k = 0.3007 0.5207 0.3041 ( 2582 PWs) bands (ev): -7.7547 -7.7547 -7.6917 -7.6917 -3.5875 -3.5875 0.0033 0.0033 0.2851 0.2851 0.7111 0.7111 2.8134 2.8134 3.0641 3.0641 4.2691 4.2691 7.2632 7.2632 7.5982 7.5982 8.1084 8.1084 11.2910 11.2910 k = 0.2941 0.5094 0.3041 ( 2576 PWs) bands (ev): -7.7700 -7.7700 -7.6915 -7.6915 -3.5765 -3.5765 -0.0032 -0.0032 0.3055 0.3055 0.7559 0.7559 2.7935 2.7935 3.0636 3.0636 4.2627 4.2627 7.2404 7.2404 7.6470 7.6470 8.1103 8.1103 11.1942 11.1942 k = 0.2876 0.4981 0.3041 ( 2564 PWs) bands (ev): -7.7873 -7.7873 -7.6923 -7.6923 -3.5630 -3.5630 -0.0081 -0.0081 0.3314 0.3314 0.8039 0.8039 2.7713 2.7713 3.0619 3.0619 4.2567 4.2567 7.2202 7.2202 7.6977 7.6977 8.1117 8.1117 11.0965 11.0965 k = 0.2810 0.4868 0.3041 ( 2560 PWs) bands (ev): -7.8066 -7.8066 -7.6942 -7.6942 -3.5469 -3.5469 -0.0107 -0.0107 0.3623 0.3623 0.8543 0.8543 2.7474 2.7474 3.0588 3.0588 4.2511 4.2511 7.2031 7.2031 7.7495 7.7495 8.1125 8.1125 11.0000 11.0000 k = 0.2745 0.4755 0.3041 ( 2560 PWs) bands (ev): -7.8277 -7.8277 -7.6972 -7.6972 -3.5281 -3.5281 -0.0103 -0.0103 0.3979 0.3979 0.9064 0.9064 2.7224 2.7224 3.0542 3.0542 4.2463 4.2463 7.1891 7.1891 7.8016 7.8016 8.1129 8.1129 10.9060 10.9060 k = 0.2680 0.4641 0.3041 ( 2560 PWs) bands (ev): -7.8507 -7.8507 -7.7014 -7.7014 -3.5066 -3.5066 -0.0063 -0.0063 0.4377 0.4377 0.9598 0.9598 2.6967 2.6967 3.0480 3.0480 4.2422 4.2422 7.1783 7.1783 7.8532 7.8532 8.1133 8.1133 10.8151 10.8151 k = 0.2614 0.4528 0.3041 ( 2560 PWs) bands (ev): -7.8755 -7.8755 -7.7067 -7.7067 -3.4824 -3.4824 0.0018 0.0018 0.4813 0.4813 1.0141 1.0141 2.6710 2.6710 3.0402 3.0402 4.2390 4.2390 7.1706 7.1706 7.9030 7.9030 8.1144 8.1144 10.7279 10.7279 k = 0.2549 0.4415 0.3041 ( 2560 PWs) bands (ev): -7.9019 -7.9019 -7.7131 -7.7131 -3.4555 -3.4555 0.0141 0.0141 0.5282 0.5282 1.0689 1.0689 2.6457 2.6457 3.0308 3.0308 4.2366 4.2366 7.1657 7.1657 7.9491 7.9491 8.1177 8.1177 10.6448 10.6448 k = 0.2484 0.4302 0.3041 ( 2558 PWs) bands (ev): -7.9299 -7.9299 -7.7206 -7.7206 -3.4261 -3.4261 0.0310 0.0310 0.5782 0.5782 1.1239 1.1239 2.6215 2.6215 3.0201 3.0201 4.2349 4.2349 7.1633 7.1633 7.9885 7.9885 8.1259 8.1259 10.5659 10.5659 k = 0.2418 0.4189 0.3041 ( 2564 PWs) bands (ev): -7.9593 -7.9593 -7.7292 -7.7292 -3.3942 -3.3942 0.0525 0.0525 0.6308 0.6308 1.1788 1.1788 2.5988 2.5988 3.0081 3.0081 4.2341 4.2341 7.1629 7.1629 8.0173 8.0173 8.1426 8.1426 10.4915 10.4915 k = 0.2353 0.4075 0.3041 ( 2576 PWs) bands (ev): -7.9901 -7.9901 -7.7389 -7.7389 -3.3600 -3.3600 0.0787 0.0787 0.6857 0.6857 1.2332 1.2332 2.5781 2.5781 2.9953 2.9953 4.2339 4.2339 7.1639 7.1639 8.0343 8.0343 8.1687 8.1687 10.4218 10.4218 k = 0.2288 0.3962 0.3041 ( 2572 PWs) bands (ev): -8.0219 -8.0219 -7.7496 -7.7496 -3.3236 -3.3236 0.1097 0.1097 0.7425 0.7425 1.2868 1.2868 2.5598 2.5598 2.9818 2.9818 4.2344 4.2344 7.1657 7.1657 8.0428 8.0428 8.2006 8.2006 10.3570 10.3570 k = 0.2222 0.3849 0.3041 ( 2558 PWs) bands (ev): -8.0547 -8.0547 -7.7612 -7.7612 -3.2852 -3.2852 0.1455 0.1455 0.8009 0.8009 1.3394 1.3394 2.5444 2.5444 2.9682 2.9682 4.2356 4.2356 7.1677 7.1677 8.0473 8.0473 8.2335 8.2335 10.2972 10.2972 k = 0.2157 0.3736 0.3041 ( 2560 PWs) bands (ev): -8.0884 -8.0884 -7.7738 -7.7738 -3.2450 -3.2450 0.1861 0.1861 0.8605 0.8605 1.3907 1.3907 2.5321 2.5321 2.9549 2.9549 4.2373 4.2373 7.1691 7.1691 8.0505 8.0505 8.2644 8.2644 10.2427 10.2427 k = 0.2092 0.3623 0.3041 ( 2560 PWs) bands (ev): -8.1228 -8.1228 -7.7872 -7.7872 -3.2032 -3.2032 0.2312 0.2312 0.9210 0.9210 1.4404 1.4404 2.5234 2.5234 2.9423 2.9423 4.2396 4.2396 7.1694 7.1694 8.0536 8.0536 8.2914 8.2914 10.1937 10.1937 k = 0.2026 0.3509 0.3041 ( 2560 PWs) bands (ev): -8.1577 -8.1577 -7.8014 -7.8014 -3.1601 -3.1601 0.2809 0.2809 0.9820 0.9820 1.4882 1.4882 2.5183 2.5183 2.9309 2.9309 4.2425 4.2425 7.1678 7.1678 8.0575 8.0575 8.3131 8.3131 10.1503 10.1503 k = 0.1961 0.3396 0.3041 ( 2560 PWs) bands (ev): -8.1930 -8.1930 -7.8162 -7.8162 -3.1160 -3.1160 0.3350 0.3350 1.0433 1.0433 1.5339 1.5339 2.5169 2.5169 2.9214 2.9214 4.2460 4.2460 7.1641 7.1641 8.0620 8.0620 8.3287 8.3287 10.1128 10.1128 k = 0.1895 0.3283 0.3041 ( 2564 PWs) bands (ev): -8.2285 -8.2285 -7.8317 -7.8317 -3.0710 -3.0710 0.3933 0.3933 1.1046 1.1046 1.5774 1.5774 2.5194 2.5194 2.9142 2.9142 4.2501 4.2501 7.1578 7.1578 8.0670 8.0670 8.3375 8.3375 10.0813 10.0813 k = 0.1830 0.3170 0.3041 ( 2576 PWs) bands (ev): -8.2641 -8.2641 -7.8477 -7.8477 -3.0255 -3.0255 0.4556 0.4556 1.1655 1.1655 1.6184 1.6184 2.5257 2.5257 2.9100 2.9100 4.2549 4.2549 7.1488 7.1488 8.0716 8.0716 8.3389 8.3389 10.0560 10.0560 k = 0.1765 0.3057 0.3041 ( 2576 PWs) bands (ev): -8.2997 -8.2997 -7.8641 -7.8641 -2.9798 -2.9798 0.5217 0.5217 1.2259 1.2259 1.6570 1.6570 2.5356 2.5356 2.9091 2.9091 4.2604 4.2604 7.1371 7.1371 8.0751 8.0751 8.3328 8.3328 10.0372 10.0372 k = 0.1699 0.2943 0.3041 ( 2576 PWs) bands (ev): -8.3350 -8.3350 -7.8809 -7.8809 -2.9340 -2.9340 0.5912 0.5912 1.2857 1.2857 1.6932 1.6932 2.5491 2.5491 2.9119 2.9119 4.2668 4.2668 7.1229 7.1229 8.0759 8.0759 8.3189 8.3189 10.0251 10.0251 k = 0.1634 0.2830 0.3041 ( 2580 PWs) bands (ev): -8.3699 -8.3699 -7.8979 -7.8979 -2.8885 -2.8885 0.6638 0.6638 1.3445 1.3445 1.7270 1.7270 2.5658 2.5658 2.9187 2.9187 4.2741 4.2741 7.1062 7.1062 8.0727 8.0727 8.2977 8.2977 10.0197 10.0197 k = 0.1569 0.2717 0.3041 ( 2576 PWs) bands (ev): -8.4045 -8.4045 -7.9151 -7.9151 -2.8435 -2.8435 0.7390 0.7390 1.4024 1.4024 1.7589 1.7589 2.5858 2.5858 2.9296 2.9296 4.2825 4.2825 7.0875 7.0875 8.0635 8.0635 8.2695 8.2695 10.0214 10.0214 k = 0.1503 0.2604 0.3041 ( 2572 PWs) bands (ev): -8.4384 -8.4384 -7.9323 -7.9323 -2.7993 -2.7993 0.8165 0.8165 1.4589 1.4589 1.7893 1.7893 2.6087 2.6087 2.9443 2.9443 4.2920 4.2920 7.0668 7.0668 8.0468 8.0468 8.2350 8.2350 10.0301 10.0301 k = 0.1438 0.2491 0.3041 ( 2576 PWs) bands (ev): -8.4716 -8.4716 -7.9496 -7.9496 -2.7561 -2.7561 0.8954 0.8954 1.5139 1.5139 1.8194 1.8194 2.6346 2.6346 2.9627 2.9627 4.3027 4.3027 7.0446 7.0446 8.0208 8.0208 8.1949 8.1949 10.0459 10.0459 k = 0.1373 0.2377 0.3041 ( 2580 PWs) bands (ev): -8.5040 -8.5040 -7.9667 -7.9667 -2.7142 -2.7142 0.9751 0.9751 1.5667 1.5667 1.8503 1.8503 2.6630 2.6630 2.9841 2.9841 4.3147 4.3147 7.0211 7.0211 7.9845 7.9845 8.1499 8.1499 10.0688 10.0688 k = 0.1307 0.2264 0.3041 ( 2584 PWs) bands (ev): -8.5355 -8.5355 -7.9837 -7.9837 -2.6737 -2.6737 1.0546 1.0546 1.6168 1.6168 1.8839 1.8839 2.6940 2.6940 3.0081 3.0081 4.3280 4.3280 6.9966 6.9966 7.9380 7.9380 8.0996 8.0996 10.0985 10.0985 k = 0.1242 0.2151 0.3041 ( 2580 PWs) bands (ev): -8.5661 -8.5661 -8.0004 -8.0004 -2.6348 -2.6348 1.1326 1.1326 1.6638 1.6638 1.9220 1.9220 2.7271 2.7271 3.0339 3.0339 4.3426 4.3426 6.9711 6.9711 7.8822 7.8822 8.0436 8.0436 10.1349 10.1349 k = 0.1176 0.2038 0.3041 ( 2576 PWs) bands (ev): -8.5955 -8.5955 -8.0167 -8.0167 -2.5976 -2.5976 1.2073 1.2073 1.7080 1.7080 1.9661 1.9661 2.7621 2.7621 3.0611 3.0611 4.3583 4.3583 6.9449 6.9449 7.8188 7.8188 7.9810 7.9810 10.1778 10.1778 k = 0.1111 0.1925 0.3041 ( 2584 PWs) bands (ev): -8.6238 -8.6238 -8.0326 -8.0326 -2.5624 -2.5624 1.2767 1.2767 1.7511 1.7511 2.0168 2.0168 2.7986 2.7986 3.0891 3.0891 4.3750 4.3750 6.9179 6.9179 7.7494 7.7494 7.9112 7.9112 10.2268 10.2268 k = 0.1046 0.1811 0.3041 ( 2580 PWs) bands (ev): -8.6508 -8.6508 -8.0480 -8.0480 -2.5292 -2.5292 1.3384 1.3384 1.7956 1.7956 2.0736 2.0736 2.8364 2.8364 3.1174 3.1174 4.3923 4.3923 6.8903 6.8903 7.6761 7.6761 7.8342 7.8342 10.2817 10.2817 k = 0.0980 0.1698 0.3041 ( 2576 PWs) bands (ev): -8.6765 -8.6765 -8.0628 -8.0628 -2.4980 -2.4980 1.3902 1.3902 1.8447 1.8447 2.1355 2.1355 2.8750 2.8750 3.1457 3.1457 4.4099 4.4099 6.8619 6.8619 7.6003 7.6003 7.7507 7.7507 10.3421 10.3421 k = 0.0915 0.1585 0.3041 ( 2572 PWs) bands (ev): -8.7008 -8.7008 -8.0769 -8.0769 -2.4691 -2.4691 1.4309 1.4309 1.9005 1.9005 2.2009 2.2009 2.9142 2.9142 3.1740 3.1740 4.4272 4.4272 6.8324 6.8324 7.5234 7.5234 7.6619 7.6619 10.4078 10.4078 k = 0.0850 0.1472 0.3041 ( 2560 PWs) bands (ev): -8.7237 -8.7237 -8.0904 -8.0904 -2.4422 -2.4422 1.4607 1.4607 1.9634 1.9634 2.2684 2.2684 2.9536 2.9536 3.2022 3.2022 4.4436 4.4436 6.8015 6.8015 7.4464 7.4464 7.5698 7.5698 10.4785 10.4785 k = 0.0784 0.1358 0.3041 ( 2556 PWs) bands (ev): -8.7451 -8.7451 -8.1031 -8.1031 -2.4176 -2.4176 1.4813 1.4813 2.0324 2.0324 2.3363 2.3363 2.9927 2.9927 3.2309 3.2309 4.4586 4.4586 6.7688 6.7688 7.3696 7.3696 7.4777 7.4777 10.5540 10.5540 k = 0.0719 0.1245 0.3041 ( 2556 PWs) bands (ev): -8.7650 -8.7650 -8.1150 -8.1150 -2.3951 -2.3951 1.4945 1.4945 2.1057 2.1057 2.4031 2.4031 3.0308 3.0308 3.2606 3.2606 4.4714 4.4714 6.7336 6.7336 7.2919 7.2919 7.3899 7.3899 10.6337 10.6337 k = 0.0654 0.1132 0.3041 ( 2556 PWs) bands (ev): -8.7832 -8.7832 -8.1260 -8.1260 -2.3748 -2.3748 1.5025 1.5025 2.1813 2.1813 2.4671 2.4671 3.0672 3.0672 3.2923 3.2923 4.4815 4.4815 6.6952 6.6952 7.2121 7.2121 7.3116 7.3116 10.7174 10.7174 k = 0.0588 0.1019 0.3041 ( 2556 PWs) bands (ev): -8.7999 -8.7999 -8.1361 -8.1361 -2.3567 -2.3567 1.5067 1.5067 2.2576 2.2576 2.5269 2.5269 3.1006 3.1006 3.3268 3.3268 4.4884 4.4884 6.6525 6.6525 7.1307 7.1307 7.2459 7.2459 10.8042 10.8042 k = 0.0523 0.0906 0.3041 ( 2556 PWs) bands (ev): -8.8149 -8.8149 -8.1453 -8.1453 -2.3406 -2.3406 1.5083 1.5083 2.3330 2.3330 2.5810 2.5810 3.1302 3.1302 3.3649 3.3649 4.4920 4.4920 6.6050 6.6050 7.0521 7.0521 7.1921 7.1921 10.8850 10.8850 k = 0.0458 0.0792 0.3041 ( 2556 PWs) bands (ev): -8.8282 -8.8282 -8.1534 -8.1534 -2.3266 -2.3266 1.5084 1.5084 2.4058 2.4058 2.6286 2.6286 3.1553 3.1553 3.4063 3.4063 4.4922 4.4922 6.5524 6.5524 6.9809 6.9809 7.1484 7.1484 10.8677 10.8677 k = 0.0392 0.0679 0.3041 ( 2548 PWs) bands (ev): -8.8398 -8.8398 -8.1606 -8.1606 -2.3145 -2.3145 1.5074 1.5074 2.4748 2.4748 2.6688 2.6688 3.1758 3.1758 3.4496 3.4496 4.4896 4.4896 6.4961 6.4961 6.9200 6.9200 7.1133 7.1133 10.8354 10.8354 k = 0.0327 0.0566 0.3041 ( 2548 PWs) bands (ev): -8.8496 -8.8496 -8.1667 -8.1667 -2.3044 -2.3044 1.5060 1.5060 2.5385 2.5385 2.7012 2.7012 3.1921 3.1921 3.4928 3.4928 4.4848 4.4848 6.4385 6.4385 6.8706 6.8706 7.0856 7.0856 10.8044 10.8044 k = 0.0261 0.0453 0.3041 ( 2556 PWs) bands (ev): -8.8577 -8.8577 -8.1717 -8.1717 -2.2962 -2.2962 1.5044 1.5044 2.5956 2.5956 2.7256 2.7256 3.2048 3.2048 3.5331 3.5331 4.4789 4.4789 6.3835 6.3835 6.8323 6.8323 7.0645 7.0645 10.7766 10.7766 k = 0.0196 0.0340 0.3041 ( 2568 PWs) bands (ev): -8.8640 -8.8640 -8.1756 -8.1756 -2.2899 -2.2899 1.5029 1.5029 2.6447 2.6447 2.7416 2.7416 3.2142 3.2142 3.5678 3.5678 4.4728 4.4728 6.3351 6.3351 6.8040 6.8040 7.0489 7.0489 10.7534 10.7534 k = 0.0131 0.0226 0.3041 ( 2570 PWs) bands (ev): -8.8685 -8.8685 -8.1784 -8.1784 -2.2854 -2.2854 1.5017 1.5017 2.6850 2.6850 2.7490 2.7490 3.2207 3.2207 3.5945 3.5945 4.4677 4.4677 6.2974 6.2974 6.7847 6.7847 7.0384 7.0384 10.7360 10.7360 k = 0.0065 0.0113 0.3041 ( 2572 PWs) bands (ev): -8.8712 -8.8712 -8.1801 -8.1801 -2.2827 -2.2827 1.5010 1.5010 2.7156 2.7156 2.7474 2.7474 3.2245 3.2245 3.6113 3.6113 4.4643 4.4643 6.2735 6.2735 6.7735 6.7735 7.0322 7.0322 10.7252 10.7252 k = 0.0000 0.0000 0.3041 ( 2580 PWs) bands (ev): -8.8721 -8.8721 -8.1807 -8.1807 -2.2819 -2.2819 1.5007 1.5007 2.7362 2.7362 2.7366 2.7366 3.2258 3.2258 3.6171 3.6171 4.4631 4.4631 6.2653 6.2653 6.7698 6.7698 7.0302 7.0302 10.7215 10.7215 k = 0.5000 0.2887 0.3041 ( 2548 PWs) bands (ev): -7.8525 -7.8525 -7.7800 -7.7800 -3.5464 -3.5464 -0.3867 -0.3867 1.4593 1.4593 1.9582 1.9582 2.1469 2.1469 2.9775 2.9775 3.3364 3.3364 7.3338 7.3338 7.5415 7.5415 8.2368 8.2368 9.2847 9.2847 k = 0.5000 0.2887 0.2915 ( 2556 PWs) bands (ev): -7.8531 -7.8531 -7.7794 -7.7794 -3.5462 -3.5462 -0.3855 -0.3855 1.4566 1.4566 1.9525 1.9525 2.1520 2.1520 2.9807 2.9807 3.3339 3.3339 7.3370 7.3370 7.5413 7.5413 8.2342 8.2342 9.2850 9.2850 k = 0.5000 0.2887 0.2788 ( 2556 PWs) bands (ev): -7.8550 -7.8550 -7.7777 -7.7777 -3.5455 -3.5455 -0.3820 -0.3820 1.4487 1.4487 1.9373 1.9373 2.1655 2.1655 2.9903 2.9903 3.3266 3.3266 7.3455 7.3455 7.5417 7.5417 8.2264 8.2264 9.2860 9.2860 k = 0.5000 0.2887 0.2661 ( 2556 PWs) bands (ev): -7.8578 -7.8578 -7.7750 -7.7750 -3.5443 -3.5443 -0.3761 -0.3761 1.4357 1.4357 1.9161 1.9161 2.1835 2.1835 3.0057 3.0057 3.3153 3.3153 7.3556 7.3556 7.5464 7.5464 8.2137 8.2137 9.2869 9.2869 k = 0.5000 0.2887 0.2534 ( 2562 PWs) bands (ev): -7.8615 -7.8615 -7.7716 -7.7716 -3.5426 -3.5426 -0.3680 -0.3680 1.4181 1.4181 1.8920 1.8920 2.2027 2.2027 3.0261 3.0261 3.3009 3.3009 7.3612 7.3612 7.5614 7.5614 8.1964 8.1964 9.2872 9.2872 k = 0.5000 0.2887 0.2408 ( 2568 PWs) bands (ev): -7.8657 -7.8657 -7.7677 -7.7677 -3.5405 -3.5405 -0.3577 -0.3577 1.3965 1.3965 1.8670 1.8670 2.2210 2.2210 3.0500 3.0500 3.2855 3.2855 7.3570 7.3570 7.5916 7.5916 8.1752 8.1752 9.2858 9.2858 k = 0.5000 0.2887 0.2281 ( 2574 PWs) bands (ev): -7.8703 -7.8703 -7.7634 -7.7634 -3.5380 -3.5380 -0.3453 -0.3453 1.3714 1.3714 1.8420 1.8420 2.2367 2.2367 3.0747 3.0747 3.2719 3.2719 7.3421 7.3421 7.6377 7.6377 8.1508 8.1508 9.2818 9.2818 k = 0.5000 0.2887 0.2154 ( 2574 PWs) bands (ev): -7.8751 -7.8751 -7.7589 -7.7589 -3.5352 -3.5352 -0.3310 -0.3310 1.3436 1.3436 1.8177 1.8177 2.2486 2.2486 3.0959 3.0959 3.2652 3.2652 7.3185 7.3185 7.6970 7.6970 8.1238 8.1238 9.2746 9.2746 k = 0.5000 0.2887 0.2027 ( 2574 PWs) bands (ev): -7.8800 -7.8800 -7.7544 -7.7544 -3.5321 -3.5321 -0.3149 -0.3149 1.3139 1.3139 1.7944 1.7944 2.2559 2.2559 3.1080 3.1080 3.2713 3.2713 7.2891 7.2891 7.7658 7.7658 8.0957 8.0957 9.2637 9.2637 k = 0.5000 0.2887 0.1901 ( 2576 PWs) bands (ev): -7.8850 -7.8850 -7.7499 -7.7499 -3.5286 -3.5286 -0.2973 -0.2973 1.2830 1.2830 1.7723 1.7723 2.2579 2.2579 3.1088 3.1088 3.2930 3.2930 7.2556 7.2556 7.8396 7.8396 8.0690 8.0690 9.2488 9.2488 k = 0.5000 0.2887 0.1774 ( 2572 PWs) bands (ev): -7.8898 -7.8898 -7.7455 -7.7455 -3.5250 -3.5250 -0.2783 -0.2783 1.2515 1.2515 1.7516 1.7516 2.2541 2.2541 3.1022 3.1022 3.3266 3.3266 7.2196 7.2196 7.9084 7.9084 8.0525 8.0525 9.2301 9.2301 k = 0.5000 0.2887 0.1647 ( 2568 PWs) bands (ev): -7.8946 -7.8946 -7.7413 -7.7413 -3.5213 -3.5213 -0.2582 -0.2582 1.2202 1.2202 1.7321 1.7321 2.2443 2.2443 3.0932 3.0932 3.3671 3.3671 7.1821 7.1821 7.9402 7.9402 8.0771 8.0771 9.2081 9.2081 k = 0.5000 0.2887 0.1521 ( 2562 PWs) bands (ev): -7.8992 -7.8992 -7.7372 -7.7372 -3.5174 -3.5174 -0.2373 -0.2373 1.1897 1.1897 1.7140 1.7140 2.2288 2.2288 3.0851 3.0851 3.4110 3.4110 7.1439 7.1439 7.9268 7.9268 8.1501 8.1501 9.1833 9.1833 k = 0.5000 0.2887 0.1394 ( 2566 PWs) bands (ev): -7.9035 -7.9035 -7.7333 -7.7333 -3.5135 -3.5135 -0.2159 -0.2159 1.1603 1.1603 1.6972 1.6972 2.2083 2.2083 3.0792 3.0792 3.4562 3.4562 7.1059 7.1059 7.8993 7.8993 8.2391 8.2391 9.1568 9.1568 k = 0.5000 0.2887 0.1267 ( 2566 PWs) bands (ev): -7.9076 -7.9076 -7.7297 -7.7297 -3.5097 -3.5097 -0.1944 -0.1944 1.1325 1.1325 1.6819 1.6819 2.1835 2.1835 3.0760 3.0760 3.5012 3.5012 7.0687 7.0687 7.8689 7.8689 8.3323 8.3323 9.1292 9.1292 k = 0.5000 0.2887 0.1140 ( 2566 PWs) bands (ev): -7.9114 -7.9114 -7.7264 -7.7264 -3.5060 -3.5060 -0.1731 -0.1731 1.1068 1.1068 1.6679 1.6679 2.1557 2.1557 3.0754 3.0754 3.5451 3.5451 7.0329 7.0329 7.8385 7.8385 8.4253 8.4253 9.1018 9.1018 k = 0.5000 0.2887 0.1014 ( 2574 PWs) bands (ev): -7.9149 -7.9149 -7.7234 -7.7234 -3.5025 -3.5025 -0.1525 -0.1525 1.0834 1.0834 1.6554 1.6554 2.1261 2.1261 3.0768 3.0768 3.5868 3.5868 6.9991 6.9991 7.8094 7.8094 8.5158 8.5158 9.0754 9.0754 k = 0.5000 0.2887 0.0887 ( 2578 PWs) bands (ev): -7.9180 -7.9180 -7.7207 -7.7207 -3.4992 -3.4992 -0.1329 -0.1329 1.0625 1.0625 1.6443 1.6443 2.0962 2.0962 3.0798 3.0798 3.6257 3.6257 6.9677 6.9677 7.7823 7.7823 8.6013 8.6013 9.0512 9.0512 k = 0.5000 0.2887 0.0760 ( 2570 PWs) bands (ev): -7.9207 -7.9207 -7.7184 -7.7184 -3.4962 -3.4962 -0.1149 -0.1149 1.0443 1.0443 1.6347 1.6347 2.0671 2.0671 3.0838 3.0838 3.6609 3.6609 6.9394 6.9394 7.7578 7.7578 8.6794 8.6794 9.0304 9.0304 k = 0.5000 0.2887 0.0634 ( 2570 PWs) bands (ev): -7.9231 -7.9231 -7.7163 -7.7163 -3.4936 -3.4936 -0.0987 -0.0987 1.0289 1.0289 1.6265 1.6265 2.0401 2.0401 3.0882 3.0882 3.6920 3.6920 6.9145 6.9145 7.7363 7.7363 8.7473 8.7473 9.0145 9.0145 k = 0.5000 0.2887 0.0507 ( 2568 PWs) bands (ev): -7.9250 -7.9250 -7.7147 -7.7147 -3.4914 -3.4914 -0.0849 -0.0849 1.0164 1.0164 1.6199 1.6199 2.0164 2.0164 3.0924 3.0924 3.7182 3.7182 6.8935 6.8935 7.7183 7.7183 8.8017 8.8017 9.0054 9.0054 k = 0.5000 0.2887 0.0380 ( 2568 PWs) bands (ev): -7.9265 -7.9265 -7.7134 -7.7134 -3.4896 -3.4896 -0.0737 -0.0737 1.0067 1.0067 1.6147 1.6147 1.9968 1.9968 3.0962 3.0962 3.7392 3.7392 6.8768 6.8768 7.7039 7.7039 8.8396 8.8396 9.0045 9.0045 k = 0.5000 0.2887 0.0253 ( 2564 PWs) bands (ev): -7.9276 -7.9276 -7.7124 -7.7124 -3.4883 -3.4883 -0.0655 -0.0655 0.9998 0.9998 1.6110 1.6110 1.9823 1.9823 3.0990 3.0990 3.7544 3.7544 6.8646 6.8646 7.6935 7.6935 8.8611 8.8611 9.0107 9.0107 k = 0.5000 0.2887 0.0127 ( 2560 PWs) bands (ev): -7.9283 -7.9283 -7.7119 -7.7119 -3.4876 -3.4876 -0.0605 -0.0605 0.9957 0.9957 1.6088 1.6088 1.9733 1.9733 3.1009 3.1009 3.7637 3.7637 6.8572 6.8572 7.6872 7.6872 8.8705 8.8705 9.0184 9.0184 k = 0.5000 0.2887-0.0000 ( 2554 PWs) bands (ev): -7.9285 -7.9285 -7.7117 -7.7117 -3.4873 -3.4873 -0.0588 -0.0588 0.9943 0.9943 1.6081 1.6081 1.9702 1.9702 3.1015 3.1015 3.7668 3.7668 6.8547 6.8547 7.6851 7.6851 8.8729 8.8729 9.0217 9.0217 k = 0.3333 0.5774-0.0000 ( 2556 PWs) bands (ev): -7.7119 -7.7119 -7.7106 -7.7106 -3.6343 -3.6343 0.3909 0.3909 0.6456 0.6456 0.8759 0.8759 2.0615 2.0615 2.1853 2.1853 3.6043 3.6043 8.5857 8.5857 8.5930 8.5930 8.8373 8.8373 10.7832 10.7832 k = 0.3333 0.5774 0.0127 ( 2559 PWs) bands (ev): -7.7119 -7.7119 -7.7106 -7.7106 -3.6342 -3.6342 0.3888 0.3888 0.6433 0.6433 0.8743 0.8743 2.0652 2.0652 2.1895 2.1895 3.6072 3.6072 8.5803 8.5803 8.5872 8.5872 8.8339 8.8339 10.7854 10.7854 k = 0.3333 0.5774 0.0253 ( 2559 PWs) bands (ev): -7.7119 -7.7119 -7.7105 -7.7105 -3.6339 -3.6339 0.3826 0.3826 0.6366 0.6366 0.8696 0.8696 2.0762 2.0762 2.2020 2.2020 3.6156 3.6156 8.5643 8.5643 8.5703 8.5703 8.8237 8.8237 10.7919 10.7919 k = 0.3333 0.5774 0.0380 ( 2565 PWs) bands (ev): -7.7118 -7.7118 -7.7104 -7.7104 -3.6334 -3.6334 0.3725 0.3725 0.6256 0.6256 0.8619 0.8619 2.0942 2.0942 2.2223 2.2223 3.6295 3.6295 8.5380 8.5380 8.5426 8.5426 8.8072 8.8072 10.8027 10.8027 k = 0.3333 0.5774 0.0507 ( 2559 PWs) bands (ev): -7.7116 -7.7116 -7.7103 -7.7103 -3.6327 -3.6327 0.3588 0.3588 0.6108 0.6108 0.8516 0.8516 2.1187 2.1187 2.2500 2.2500 3.6486 3.6486 8.5018 8.5018 8.5049 8.5049 8.7848 8.7848 10.8176 10.8176 k = 0.3333 0.5774 0.0634 ( 2559 PWs) bands (ev): -7.7115 -7.7115 -7.7101 -7.7101 -3.6318 -3.6318 0.3421 0.3421 0.5927 0.5927 0.8390 0.8390 2.1493 2.1493 2.2842 2.2842 3.6726 3.6726 8.4565 8.4565 8.4581 8.4581 8.7570 8.7570 10.8366 10.8366 k = 0.3333 0.5774 0.0760 ( 2559 PWs) bands (ev): -7.7113 -7.7113 -7.7099 -7.7099 -3.6308 -3.6308 0.3230 0.3230 0.5718 0.5718 0.8244 0.8244 2.1851 2.1851 2.3241 2.3241 3.7012 3.7012 8.4030 8.4030 8.4034 8.4034 8.7245 8.7245 10.8593 10.8593 k = 0.3333 0.5774 0.0887 ( 2553 PWs) bands (ev): -7.7111 -7.7111 -7.7097 -7.7097 -3.6296 -3.6296 0.3018 0.3018 0.5488 0.5488 0.8082 0.8082 2.2255 2.2255 2.3689 2.3689 3.7337 3.7337 8.3421 8.3421 8.3425 8.3425 8.6880 8.6880 10.8857 10.8857 k = 0.3333 0.5774 0.1014 ( 2547 PWs) bands (ev): -7.7108 -7.7108 -7.7094 -7.7094 -3.6283 -3.6283 0.2792 0.2792 0.5243 0.5243 0.7908 0.7908 2.2696 2.2696 2.4177 2.4177 3.7698 3.7698 8.2754 8.2754 8.2760 8.2760 8.6480 8.6480 10.9156 10.9156 k = 0.3333 0.5774 0.1140 ( 2553 PWs) bands (ev): -7.7106 -7.7106 -7.7092 -7.7092 -3.6269 -3.6269 0.2558 0.2558 0.4989 0.4989 0.7725 0.7725 2.3167 2.3167 2.4694 2.4694 3.8088 3.8088 8.2045 8.2045 8.2048 8.2048 8.6052 8.6052 10.9487 10.9487 k = 0.3333 0.5774 0.1267 ( 2556 PWs) bands (ev): -7.7103 -7.7103 -7.7089 -7.7089 -3.6254 -3.6254 0.2319 0.2319 0.4730 0.4730 0.7537 0.7537 2.3661 2.3661 2.5234 2.5234 3.8502 3.8502 8.1302 8.1302 8.1309 8.1309 8.5603 8.5603 10.9848 10.9848 k = 0.3333 0.5774 0.1394 ( 2559 PWs) bands (ev): -7.7101 -7.7101 -7.7086 -7.7086 -3.6238 -3.6238 0.2080 0.2080 0.4473 0.4473 0.7348 0.7348 2.4168 2.4168 2.5787 2.5787 3.8933 3.8933 8.0535 8.0535 8.0557 8.0557 8.5139 8.5139 11.0238 11.0238 k = 0.3333 0.5774 0.1521 ( 2568 PWs) bands (ev): -7.7098 -7.7098 -7.7083 -7.7083 -3.6222 -3.6222 0.1846 0.1846 0.4220 0.4220 0.7159 0.7159 2.4681 2.4681 2.6346 2.6346 3.9374 3.9374 7.9760 7.9760 7.9801 7.9801 8.4669 8.4669 11.0654 11.0654 k = 0.3333 0.5774 0.1647 ( 2568 PWs) bands (ev): -7.7095 -7.7095 -7.7080 -7.7080 -3.6206 -3.6206 0.1620 0.1620 0.3977 0.3977 0.6975 0.6975 2.5192 2.5192 2.6901 2.6901 3.9819 3.9819 7.8989 7.8989 7.9053 7.9053 8.4197 8.4197 11.1095 11.1095 k = 0.3333 0.5774 0.1774 ( 2568 PWs) bands (ev): -7.7092 -7.7092 -7.7077 -7.7077 -3.6190 -3.6190 0.1405 0.1405 0.3745 0.3745 0.6798 0.6798 2.5694 2.5694 2.7445 2.7445 4.0259 4.0259 7.8233 7.8233 7.8325 7.8325 8.3733 8.3733 11.1557 11.1557 k = 0.3333 0.5774 0.1901 ( 2580 PWs) bands (ev): -7.7090 -7.7090 -7.7074 -7.7074 -3.6175 -3.6175 0.1203 0.1203 0.3529 0.3529 0.6630 0.6630 2.6179 2.6179 2.7970 2.7970 4.0689 4.0689 7.7504 7.7504 7.7627 7.7627 8.3283 8.3283 11.2039 11.2039 k = 0.3333 0.5774 0.2027 ( 2574 PWs) bands (ev): -7.7087 -7.7087 -7.7072 -7.7072 -3.6161 -3.6161 0.1017 0.1017 0.3329 0.3329 0.6474 0.6474 2.6639 2.6639 2.8468 2.8468 4.1100 4.1100 7.6815 7.6815 7.6969 7.6969 8.2854 8.2854 11.2535 11.2535 k = 0.3333 0.5774 0.2154 ( 2574 PWs) bands (ev): -7.7085 -7.7085 -7.7069 -7.7069 -3.6147 -3.6147 0.0849 0.0849 0.3149 0.3149 0.6332 0.6332 2.7067 2.7067 2.8930 2.8930 4.1486 4.1486 7.6175 7.6175 7.6362 7.6362 8.2455 8.2455 11.3040 11.3040 k = 0.3333 0.5774 0.2281 ( 2571 PWs) bands (ev): -7.7083 -7.7083 -7.7067 -7.7067 -3.6135 -3.6135 0.0700 0.0700 0.2990 0.2990 0.6205 0.6205 2.7456 2.7456 2.9350 2.9350 4.1838 4.1838 7.5595 7.5595 7.5814 7.5814 8.2091 8.2091 11.3547 11.3547 k = 0.3333 0.5774 0.2408 ( 2574 PWs) bands (ev): -7.7081 -7.7081 -7.7065 -7.7065 -3.6124 -3.6124 0.0572 0.0572 0.2853 0.2853 0.6094 0.6094 2.7798 2.7798 2.9720 2.9720 4.2151 4.2151 7.5085 7.5085 7.5335 7.5335 8.1770 8.1770 11.4045 11.4045 k = 0.3333 0.5774 0.2534 ( 2580 PWs) bands (ev): -7.7079 -7.7079 -7.7063 -7.7063 -3.6115 -3.6115 0.0465 0.0465 0.2740 0.2740 0.6003 0.6003 2.8087 2.8087 3.0032 3.0032 4.2416 4.2416 7.4654 7.4654 7.4931 7.4931 8.1499 8.1499 11.4518 11.4518 k = 0.3333 0.5774 0.2661 ( 2586 PWs) bands (ev): -7.7078 -7.7078 -7.7062 -7.7062 -3.6108 -3.6108 0.0382 0.0382 0.2650 0.2650 0.5930 0.5930 2.8319 2.8319 3.0283 3.0283 4.2630 4.2630 7.4310 7.4310 7.4609 7.4609 8.1281 8.1281 11.4943 11.4943 k = 0.3333 0.5774 0.2788 ( 2580 PWs) bands (ev): -7.7077 -7.7077 -7.7061 -7.7061 -3.6103 -3.6103 0.0322 0.0322 0.2586 0.2586 0.5878 0.5878 2.8488 2.8488 3.0465 3.0465 4.2786 4.2786 7.4059 7.4059 7.4375 7.4375 8.1122 8.1122 11.5288 11.5288 k = 0.3333 0.5774 0.2915 ( 2580 PWs) bands (ev): -7.7077 -7.7077 -7.7060 -7.7060 -3.6100 -3.6100 0.0285 0.0285 0.2548 0.2548 0.5846 0.5846 2.8590 2.8590 3.0576 3.0576 4.2881 4.2881 7.3907 7.3907 7.4233 7.4233 8.1026 8.1026 11.5518 11.5518 k = 0.3333 0.5774 0.3041 ( 2574 PWs) bands (ev): -7.7076 -7.7076 -7.7060 -7.7060 -3.6099 -3.6099 0.0273 0.0273 0.2535 0.2535 0.5835 0.5835 2.8625 2.8625 3.0613 3.0613 4.2913 4.2913 7.3855 7.3855 7.4186 7.4186 8.0993 8.0993 11.5599 11.5599 Writing output data file GeI2.save init_run : 0.54s CPU 0.34s WALL ( 1 calls) electrons : 229.86s CPU 142.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.12s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 229.85s CPU 142.63s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.16s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 323 calls) cegterg : 211.59s CPU 132.00s WALL ( 400 calls) Called by sum_band: Called by *egterg: h_psi : 101.63s CPU 59.45s WALL ( 6566 calls) s_psi : 2.20s CPU 1.28s WALL ( 6566 calls) g_psi : 0.06s CPU 0.04s WALL ( 5843 calls) cdiaghg : 104.58s CPU 68.18s WALL ( 6166 calls) cegterg:over : 8.32s CPU 5.01s WALL ( 5843 calls) cegterg:upda : 4.10s CPU 2.56s WALL ( 5843 calls) cegterg:last : 2.26s CPU 1.39s WALL ( 1046 calls) cdiaghg:chol : 3.41s CPU 2.29s WALL ( 6166 calls) cdiaghg:inve : 0.87s CPU 0.55s WALL ( 6166 calls) cdiaghg:para : 7.73s CPU 5.32s WALL ( 12332 calls) Called by h_psi: h_psi:vloc : 94.74s CPU 55.48s WALL ( 6566 calls) h_psi:vnl : 6.83s CPU 3.94s WALL ( 6566 calls) add_vuspsi : 3.29s CPU 1.79s WALL ( 6566 calls) General routines calbec : 3.49s CPU 2.12s WALL ( 6566 calls) fft : 0.05s CPU 0.02s WALL ( 19 calls) ffts : 0.01s CPU 0.00s WALL ( 4 calls) fftw : 93.12s CPU 54.46s WALL ( 333240 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.11s CPU 0.15s WALL ( 646 calls) Parallel routines fft_scatter : 81.43s CPU 47.05s WALL ( 333263 calls) PWSCF : 4m13.58s CPU 2m55.47s WALL This run was terminated on: 8:21:54 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=