Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:26:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CaxAlGex2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 22 6 1553 844 134 Max 33 23 7 1563 862 141 Sum 1165 793 241 56015 30755 4927 bravais-lattice index = 14 lattice parameter (alat) = 7.8913 a.u. unit-cell volume = 731.3952 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.891307 celldm(2)= 1.000000 celldm(3)= 1.718600 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 1.718600 ) 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 0.581869 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 317 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 2) = ( 0.0113636 0.0065608 -0.0000000), wk = 0.0031546 k( 3) = ( 0.0227273 0.0131216 -0.0000000), wk = 0.0031546 k( 4) = ( 0.0340909 0.0196824 -0.0000000), wk = 0.0031546 k( 5) = ( 0.0454546 0.0262432 -0.0000000), wk = 0.0031546 k( 6) = ( 0.0568182 0.0328040 -0.0000000), wk = 0.0031546 k( 7) = ( 0.0681818 0.0393648 -0.0000000), wk = 0.0031546 k( 8) = ( 0.0795455 0.0459256 -0.0000000), wk = 0.0031546 k( 9) = ( 0.0909091 0.0524864 -0.0000000), wk = 0.0031546 k( 10) = ( 0.1022727 0.0590472 -0.0000000), wk = 0.0031546 k( 11) = ( 0.1136364 0.0656080 -0.0000000), wk = 0.0031546 k( 12) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0031546 k( 13) = ( 0.1363636 0.0787296 -0.0000000), wk = 0.0031546 k( 14) = ( 0.1477273 0.0852904 -0.0000000), wk = 0.0031546 k( 15) = ( 0.1590909 0.0918512 -0.0000000), wk = 0.0031546 k( 16) = ( 0.1704546 0.0984120 -0.0000000), wk = 0.0031546 k( 17) = ( 0.1818182 0.1049728 -0.0000000), wk = 0.0031546 k( 18) = ( 0.1931818 0.1115336 -0.0000000), wk = 0.0031546 k( 19) = ( 0.2045454 0.1180944 -0.0000000), wk = 0.0031546 k( 20) = ( 0.2159091 0.1246552 -0.0000000), wk = 0.0031546 k( 21) = ( 0.2272727 0.1312160 -0.0000000), wk = 0.0031546 k( 22) = ( 0.2386364 0.1377768 -0.0000000), wk = 0.0031546 k( 23) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0031546 k( 24) = ( 0.2613636 0.1508984 -0.0000000), wk = 0.0031546 k( 25) = ( 0.2727273 0.1574592 -0.0000000), wk = 0.0031546 k( 26) = ( 0.2840909 0.1640200 -0.0000000), wk = 0.0031546 k( 27) = ( 0.2954545 0.1705808 -0.0000000), wk = 0.0031546 k( 28) = ( 0.3068182 0.1771416 -0.0000000), wk = 0.0031546 k( 29) = ( 0.3181818 0.1837024 -0.0000000), wk = 0.0031546 k( 30) = ( 0.3295455 0.1902632 -0.0000000), wk = 0.0031546 k( 31) = ( 0.3409091 0.1968240 -0.0000000), wk = 0.0031546 k( 32) = ( 0.3522727 0.2033848 -0.0000000), wk = 0.0031546 k( 33) = ( 0.3636364 0.2099456 -0.0000000), wk = 0.0031546 k( 34) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0031546 k( 35) = ( 0.3863636 0.2230672 -0.0000000), wk = 0.0031546 k( 36) = ( 0.3977273 0.2296279 -0.0000000), wk = 0.0031546 k( 37) = ( 0.4090909 0.2361887 -0.0000000), wk = 0.0031546 k( 38) = ( 0.4204545 0.2427495 -0.0000000), wk = 0.0031546 k( 39) = ( 0.4318182 0.2493103 -0.0000000), wk = 0.0031546 k( 40) = ( 0.4431818 0.2558711 -0.0000000), wk = 0.0031546 k( 41) = ( 0.4545455 0.2624319 -0.0000000), wk = 0.0031546 k( 42) = ( 0.4659091 0.2689927 -0.0000000), wk = 0.0031546 k( 43) = ( 0.4772727 0.2755535 -0.0000000), wk = 0.0031546 k( 44) = ( 0.4886364 0.2821143 -0.0000000), wk = 0.0031546 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031546 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031546 k( 47) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0031546 k( 48) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0031546 k( 49) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0031546 k( 50) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0031546 k( 51) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0031546 k( 52) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0031546 k( 53) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0031546 k( 54) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0031546 k( 55) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0031546 k( 56) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0031546 k( 57) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0031546 k( 58) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0031546 k( 59) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0031546 k( 60) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0031546 k( 61) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0031546 k( 62) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0031546 k( 63) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0031546 k( 64) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0031546 k( 65) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0031546 k( 66) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0031546 k( 67) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0031546 k( 68) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0031546 k( 69) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0031546 k( 70) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0031546 k( 71) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0031546 k( 72) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031546 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031546 k( 74) = ( 0.3267974 0.5660297 -0.0000000), wk = 0.0031546 k( 75) = ( 0.3202614 0.5547091 -0.0000000), wk = 0.0031546 k( 76) = ( 0.3137255 0.5433885 -0.0000000), wk = 0.0031546 k( 77) = ( 0.3071895 0.5320679 -0.0000000), wk = 0.0031546 k( 78) = ( 0.3006536 0.5207473 -0.0000000), wk = 0.0031546 k( 79) = ( 0.2941177 0.5094267 -0.0000000), wk = 0.0031546 k( 80) = ( 0.2875817 0.4981061 -0.0000000), wk = 0.0031546 k( 81) = ( 0.2810457 0.4867855 -0.0000000), wk = 0.0031546 k( 82) = ( 0.2745098 0.4754649 -0.0000000), wk = 0.0031546 k( 83) = ( 0.2679739 0.4641443 -0.0000000), wk = 0.0031546 k( 84) = ( 0.2614379 0.4528237 -0.0000000), wk = 0.0031546 k( 85) = ( 0.2549020 0.4415031 -0.0000000), wk = 0.0031546 k( 86) = ( 0.2483660 0.4301825 -0.0000000), wk = 0.0031546 k( 87) = ( 0.2418301 0.4188620 -0.0000000), wk = 0.0031546 k( 88) = ( 0.2352941 0.4075414 -0.0000000), wk = 0.0031546 k( 89) = ( 0.2287582 0.3962208 -0.0000000), wk = 0.0031546 k( 90) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0031546 k( 91) = ( 0.2156863 0.3735796 -0.0000000), wk = 0.0031546 k( 92) = ( 0.2091503 0.3622590 -0.0000000), wk = 0.0031546 k( 93) = ( 0.2026144 0.3509384 -0.0000000), wk = 0.0031546 k( 94) = ( 0.1960784 0.3396178 -0.0000000), wk = 0.0031546 k( 95) = ( 0.1895425 0.3282972 -0.0000000), wk = 0.0031546 k( 96) = ( 0.1830065 0.3169766 -0.0000000), wk = 0.0031546 k( 97) = ( 0.1764706 0.3056560 -0.0000000), wk = 0.0031546 k( 98) = ( 0.1699346 0.2943354 -0.0000000), wk = 0.0031546 k( 99) = ( 0.1633987 0.2830148 -0.0000000), wk = 0.0031546 k( 100) = ( 0.1568627 0.2716943 -0.0000000), wk = 0.0031546 k( 101) = ( 0.1503268 0.2603737 -0.0000000), wk = 0.0031546 k( 102) = ( 0.1437908 0.2490531 -0.0000000), wk = 0.0031546 k( 103) = ( 0.1372549 0.2377325 -0.0000000), wk = 0.0031546 k( 104) = ( 0.1307190 0.2264119 -0.0000000), wk = 0.0031546 k( 105) = ( 0.1241830 0.2150913 -0.0000000), wk = 0.0031546 k( 106) = ( 0.1176471 0.2037707 -0.0000000), wk = 0.0031546 k( 107) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0031546 k( 108) = ( 0.1045752 0.1811295 -0.0000000), wk = 0.0031546 k( 109) = ( 0.0980392 0.1698089 -0.0000000), wk = 0.0031546 k( 110) = ( 0.0915033 0.1584883 -0.0000000), wk = 0.0031546 k( 111) = ( 0.0849673 0.1471677 -0.0000000), wk = 0.0031546 k( 112) = ( 0.0784314 0.1358471 -0.0000000), wk = 0.0031546 k( 113) = ( 0.0718954 0.1245265 -0.0000000), wk = 0.0031546 k( 114) = ( 0.0653595 0.1132059 -0.0000000), wk = 0.0031546 k( 115) = ( 0.0588235 0.1018853 -0.0000000), wk = 0.0031546 k( 116) = ( 0.0522876 0.0905647 -0.0000000), wk = 0.0031546 k( 117) = ( 0.0457516 0.0792441 -0.0000000), wk = 0.0031546 k( 118) = ( 0.0392157 0.0679236 -0.0000000), wk = 0.0031546 k( 119) = ( 0.0326797 0.0566030 -0.0000000), wk = 0.0031546 k( 120) = ( 0.0261438 0.0452824 -0.0000000), wk = 0.0031546 k( 121) = ( 0.0196078 0.0339618 -0.0000000), wk = 0.0031546 k( 122) = ( 0.0130719 0.0226412 -0.0000000), wk = 0.0031546 k( 123) = ( 0.0065359 0.0113206 -0.0000000), wk = 0.0031546 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 126) = ( 0.0000000 0.0000000 0.0132243), wk = 0.0031546 k( 127) = ( 0.0000000 0.0000000 0.0264486), wk = 0.0031546 k( 128) = ( 0.0000000 0.0000000 0.0396729), wk = 0.0031546 k( 129) = ( 0.0000000 0.0000000 0.0528972), wk = 0.0031546 k( 130) = ( 0.0000000 0.0000000 0.0661215), wk = 0.0031546 k( 131) = ( 0.0000000 0.0000000 0.0793458), wk = 0.0031546 k( 132) = ( 0.0000000 0.0000000 0.0925701), wk = 0.0031546 k( 133) = ( 0.0000000 0.0000000 0.1057944), wk = 0.0031546 k( 134) = ( 0.0000000 0.0000000 0.1190187), wk = 0.0031546 k( 135) = ( 0.0000000 0.0000000 0.1322430), wk = 0.0031546 k( 136) = ( 0.0000000 0.0000000 0.1454673), wk = 0.0031546 k( 137) = ( 0.0000000 0.0000000 0.1586916), wk = 0.0031546 k( 138) = ( 0.0000000 0.0000000 0.1719159), wk = 0.0031546 k( 139) = ( 0.0000000 0.0000000 0.1851402), wk = 0.0031546 k( 140) = ( 0.0000000 0.0000000 0.1983645), wk = 0.0031546 k( 141) = ( 0.0000000 0.0000000 0.2115888), wk = 0.0031546 k( 142) = ( 0.0000000 0.0000000 0.2248131), wk = 0.0031546 k( 143) = ( 0.0000000 0.0000000 0.2380374), wk = 0.0031546 k( 144) = ( 0.0000000 0.0000000 0.2512617), wk = 0.0031546 k( 145) = ( 0.0000000 0.0000000 0.2644860), wk = 0.0031546 k( 146) = ( 0.0000000 0.0000000 0.2777103), wk = 0.0031546 k( 147) = ( 0.0000000 0.0000000 0.2909346), wk = 0.0031546 k( 148) = ( 0.0000000 0.0000000 0.2909346), wk = 0.0031546 k( 149) = ( 0.0113636 0.0065608 0.2909346), wk = 0.0031546 k( 150) = ( 0.0227273 0.0131216 0.2909346), wk = 0.0031546 k( 151) = ( 0.0340909 0.0196824 0.2909346), wk = 0.0031546 k( 152) = ( 0.0454546 0.0262432 0.2909346), wk = 0.0031546 k( 153) = ( 0.0568182 0.0328040 0.2909346), wk = 0.0031546 k( 154) = ( 0.0681818 0.0393648 0.2909346), wk = 0.0031546 k( 155) = ( 0.0795455 0.0459256 0.2909346), wk = 0.0031546 k( 156) = ( 0.0909091 0.0524864 0.2909346), wk = 0.0031546 k( 157) = ( 0.1022727 0.0590472 0.2909346), wk = 0.0031546 k( 158) = ( 0.1136364 0.0656080 0.2909346), wk = 0.0031546 k( 159) = ( 0.1250000 0.0721688 0.2909346), wk = 0.0031546 k( 160) = ( 0.1363636 0.0787296 0.2909346), wk = 0.0031546 k( 161) = ( 0.1477273 0.0852904 0.2909346), wk = 0.0031546 k( 162) = ( 0.1590909 0.0918512 0.2909346), wk = 0.0031546 k( 163) = ( 0.1704546 0.0984120 0.2909346), wk = 0.0031546 k( 164) = ( 0.1818182 0.1049728 0.2909346), wk = 0.0031546 k( 165) = ( 0.1931818 0.1115336 0.2909346), wk = 0.0031546 k( 166) = ( 0.2045454 0.1180944 0.2909346), wk = 0.0031546 k( 167) = ( 0.2159091 0.1246552 0.2909346), wk = 0.0031546 k( 168) = ( 0.2272727 0.1312160 0.2909346), wk = 0.0031546 k( 169) = ( 0.2386364 0.1377768 0.2909346), wk = 0.0031546 k( 170) = ( 0.2500000 0.1443376 0.2909346), wk = 0.0031546 k( 171) = ( 0.2613636 0.1508984 0.2909346), wk = 0.0031546 k( 172) = ( 0.2727273 0.1574592 0.2909346), wk = 0.0031546 k( 173) = ( 0.2840909 0.1640200 0.2909346), wk = 0.0031546 k( 174) = ( 0.2954545 0.1705808 0.2909346), wk = 0.0031546 k( 175) = ( 0.3068182 0.1771416 0.2909346), wk = 0.0031546 k( 176) = ( 0.3181818 0.1837024 0.2909346), wk = 0.0031546 k( 177) = ( 0.3295455 0.1902632 0.2909346), wk = 0.0031546 k( 178) = ( 0.3409091 0.1968240 0.2909346), wk = 0.0031546 k( 179) = ( 0.3522727 0.2033848 0.2909346), wk = 0.0031546 k( 180) = ( 0.3636364 0.2099456 0.2909346), wk = 0.0031546 k( 181) = ( 0.3750000 0.2165064 0.2909346), wk = 0.0031546 k( 182) = ( 0.3863636 0.2230672 0.2909346), wk = 0.0031546 k( 183) = ( 0.3977273 0.2296279 0.2909346), wk = 0.0031546 k( 184) = ( 0.4090909 0.2361887 0.2909346), wk = 0.0031546 k( 185) = ( 0.4204545 0.2427495 0.2909346), wk = 0.0031546 k( 186) = ( 0.4318182 0.2493103 0.2909346), wk = 0.0031546 k( 187) = ( 0.4431818 0.2558711 0.2909346), wk = 0.0031546 k( 188) = ( 0.4545455 0.2624319 0.2909346), wk = 0.0031546 k( 189) = ( 0.4659091 0.2689927 0.2909346), wk = 0.0031546 k( 190) = ( 0.4772727 0.2755535 0.2909346), wk = 0.0031546 k( 191) = ( 0.4886364 0.2821143 0.2909346), wk = 0.0031546 k( 192) = ( 0.5000000 0.2886751 0.2909346), wk = 0.0031546 k( 193) = ( 0.5000000 0.2886751 0.2909346), wk = 0.0031546 k( 194) = ( 0.4935897 0.2997780 0.2909346), wk = 0.0031546 k( 195) = ( 0.4871795 0.3108809 0.2909346), wk = 0.0031546 k( 196) = ( 0.4807692 0.3219838 0.2909346), wk = 0.0031546 k( 197) = ( 0.4743590 0.3330867 0.2909346), wk = 0.0031546 k( 198) = ( 0.4679487 0.3441896 0.2909346), wk = 0.0031546 k( 199) = ( 0.4615385 0.3552925 0.2909346), wk = 0.0031546 k( 200) = ( 0.4551282 0.3663954 0.2909346), wk = 0.0031546 k( 201) = ( 0.4487179 0.3774983 0.2909346), wk = 0.0031546 k( 202) = ( 0.4423077 0.3886011 0.2909346), wk = 0.0031546 k( 203) = ( 0.4358974 0.3997040 0.2909346), wk = 0.0031546 k( 204) = ( 0.4294872 0.4108069 0.2909346), wk = 0.0031546 k( 205) = ( 0.4230769 0.4219098 0.2909346), wk = 0.0031546 k( 206) = ( 0.4166667 0.4330127 0.2909346), wk = 0.0031546 k( 207) = ( 0.4102564 0.4441156 0.2909346), wk = 0.0031546 k( 208) = ( 0.4038462 0.4552185 0.2909346), wk = 0.0031546 k( 209) = ( 0.3974359 0.4663214 0.2909346), wk = 0.0031546 k( 210) = ( 0.3910256 0.4774243 0.2909346), wk = 0.0031546 k( 211) = ( 0.3846154 0.4885271 0.2909346), wk = 0.0031546 k( 212) = ( 0.3782051 0.4996300 0.2909346), wk = 0.0031546 k( 213) = ( 0.3717949 0.5107329 0.2909346), wk = 0.0031546 k( 214) = ( 0.3653846 0.5218358 0.2909346), wk = 0.0031546 k( 215) = ( 0.3589744 0.5329387 0.2909346), wk = 0.0031546 k( 216) = ( 0.3525641 0.5440416 0.2909346), wk = 0.0031546 k( 217) = ( 0.3461538 0.5551445 0.2909346), wk = 0.0031546 k( 218) = ( 0.3397436 0.5662474 0.2909346), wk = 0.0031546 k( 219) = ( 0.3333333 0.5773503 0.2909346), wk = 0.0031546 k( 220) = ( 0.3333333 0.5773503 0.2909346), wk = 0.0031546 k( 221) = ( 0.3267974 0.5660297 0.2909346), wk = 0.0031546 k( 222) = ( 0.3202614 0.5547091 0.2909346), wk = 0.0031546 k( 223) = ( 0.3137255 0.5433885 0.2909346), wk = 0.0031546 k( 224) = ( 0.3071895 0.5320679 0.2909346), wk = 0.0031546 k( 225) = ( 0.3006536 0.5207473 0.2909346), wk = 0.0031546 k( 226) = ( 0.2941177 0.5094267 0.2909346), wk = 0.0031546 k( 227) = ( 0.2875817 0.4981061 0.2909346), wk = 0.0031546 k( 228) = ( 0.2810457 0.4867855 0.2909346), wk = 0.0031546 k( 229) = ( 0.2745098 0.4754649 0.2909346), wk = 0.0031546 k( 230) = ( 0.2679739 0.4641443 0.2909346), wk = 0.0031546 k( 231) = ( 0.2614379 0.4528237 0.2909346), wk = 0.0031546 k( 232) = ( 0.2549020 0.4415031 0.2909346), wk = 0.0031546 k( 233) = ( 0.2483660 0.4301825 0.2909346), wk = 0.0031546 k( 234) = ( 0.2418301 0.4188620 0.2909346), wk = 0.0031546 k( 235) = ( 0.2352941 0.4075414 0.2909346), wk = 0.0031546 k( 236) = ( 0.2287582 0.3962208 0.2909346), wk = 0.0031546 k( 237) = ( 0.2222222 0.3849002 0.2909346), wk = 0.0031546 k( 238) = ( 0.2156863 0.3735796 0.2909346), wk = 0.0031546 k( 239) = ( 0.2091503 0.3622590 0.2909346), wk = 0.0031546 k( 240) = ( 0.2026144 0.3509384 0.2909346), wk = 0.0031546 k( 241) = ( 0.1960784 0.3396178 0.2909346), wk = 0.0031546 k( 242) = ( 0.1895425 0.3282972 0.2909346), wk = 0.0031546 k( 243) = ( 0.1830065 0.3169766 0.2909346), wk = 0.0031546 k( 244) = ( 0.1764706 0.3056560 0.2909346), wk = 0.0031546 k( 245) = ( 0.1699346 0.2943354 0.2909346), wk = 0.0031546 k( 246) = ( 0.1633987 0.2830148 0.2909346), wk = 0.0031546 k( 247) = ( 0.1568627 0.2716943 0.2909346), wk = 0.0031546 k( 248) = ( 0.1503268 0.2603737 0.2909346), wk = 0.0031546 k( 249) = ( 0.1437908 0.2490531 0.2909346), wk = 0.0031546 k( 250) = ( 0.1372549 0.2377325 0.2909346), wk = 0.0031546 k( 251) = ( 0.1307190 0.2264119 0.2909346), wk = 0.0031546 k( 252) = ( 0.1241830 0.2150913 0.2909346), wk = 0.0031546 k( 253) = ( 0.1176471 0.2037707 0.2909346), wk = 0.0031546 k( 254) = ( 0.1111111 0.1924501 0.2909346), wk = 0.0031546 k( 255) = ( 0.1045752 0.1811295 0.2909346), wk = 0.0031546 k( 256) = ( 0.0980392 0.1698089 0.2909346), wk = 0.0031546 k( 257) = ( 0.0915033 0.1584883 0.2909346), wk = 0.0031546 k( 258) = ( 0.0849673 0.1471677 0.2909346), wk = 0.0031546 k( 259) = ( 0.0784314 0.1358471 0.2909346), wk = 0.0031546 k( 260) = ( 0.0718954 0.1245265 0.2909346), wk = 0.0031546 k( 261) = ( 0.0653595 0.1132059 0.2909346), wk = 0.0031546 k( 262) = ( 0.0588235 0.1018853 0.2909346), wk = 0.0031546 k( 263) = ( 0.0522876 0.0905647 0.2909346), wk = 0.0031546 k( 264) = ( 0.0457516 0.0792441 0.2909346), wk = 0.0031546 k( 265) = ( 0.0392157 0.0679236 0.2909346), wk = 0.0031546 k( 266) = ( 0.0326797 0.0566030 0.2909346), wk = 0.0031546 k( 267) = ( 0.0261438 0.0452824 0.2909346), wk = 0.0031546 k( 268) = ( 0.0196078 0.0339618 0.2909346), wk = 0.0031546 k( 269) = ( 0.0130719 0.0226412 0.2909346), wk = 0.0031546 k( 270) = ( 0.0065359 0.0113206 0.2909346), wk = 0.0031546 k( 271) = ( 0.0000000 0.0000000 0.2909346), wk = 0.0031546 k( 272) = ( 0.5000000 0.2886751 0.2909346), wk = 0.0031546 k( 273) = ( 0.5000000 0.2886751 0.2777103), wk = 0.0031546 k( 274) = ( 0.5000000 0.2886751 0.2644860), wk = 0.0031546 k( 275) = ( 0.5000000 0.2886751 0.2512617), wk = 0.0031546 k( 276) = ( 0.5000000 0.2886751 0.2380374), wk = 0.0031546 k( 277) = ( 0.5000000 0.2886751 0.2248131), wk = 0.0031546 k( 278) = ( 0.5000000 0.2886751 0.2115888), wk = 0.0031546 k( 279) = ( 0.5000000 0.2886751 0.1983645), wk = 0.0031546 k( 280) = ( 0.5000000 0.2886751 0.1851402), wk = 0.0031546 k( 281) = ( 0.5000000 0.2886751 0.1719159), wk = 0.0031546 k( 282) = ( 0.5000000 0.2886751 0.1586916), wk = 0.0031546 k( 283) = ( 0.5000000 0.2886751 0.1454673), wk = 0.0031546 k( 284) = ( 0.5000000 0.2886751 0.1322430), wk = 0.0031546 k( 285) = ( 0.5000000 0.2886751 0.1190187), wk = 0.0031546 k( 286) = ( 0.5000000 0.2886751 0.1057944), wk = 0.0031546 k( 287) = ( 0.5000000 0.2886751 0.0925701), wk = 0.0031546 k( 288) = ( 0.5000000 0.2886751 0.0793458), wk = 0.0031546 k( 289) = ( 0.5000000 0.2886751 0.0661215), wk = 0.0031546 k( 290) = ( 0.5000000 0.2886751 0.0528972), wk = 0.0031546 k( 291) = ( 0.5000000 0.2886751 0.0396729), wk = 0.0031546 k( 292) = ( 0.5000000 0.2886751 0.0264486), wk = 0.0031546 k( 293) = ( 0.5000000 0.2886751 0.0132243), wk = 0.0031546 k( 294) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031546 k( 295) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031546 k( 296) = ( 0.3333333 0.5773503 0.0132243), wk = 0.0031546 k( 297) = ( 0.3333333 0.5773503 0.0264486), wk = 0.0031546 k( 298) = ( 0.3333333 0.5773503 0.0396729), wk = 0.0031546 k( 299) = ( 0.3333333 0.5773503 0.0528972), wk = 0.0031546 k( 300) = ( 0.3333333 0.5773503 0.0661215), wk = 0.0031546 k( 301) = ( 0.3333333 0.5773503 0.0793458), wk = 0.0031546 k( 302) = ( 0.3333333 0.5773503 0.0925701), wk = 0.0031546 k( 303) = ( 0.3333333 0.5773503 0.1057944), wk = 0.0031546 k( 304) = ( 0.3333333 0.5773503 0.1190187), wk = 0.0031546 k( 305) = ( 0.3333333 0.5773503 0.1322430), wk = 0.0031546 k( 306) = ( 0.3333333 0.5773503 0.1454673), wk = 0.0031546 k( 307) = ( 0.3333333 0.5773503 0.1586916), wk = 0.0031546 k( 308) = ( 0.3333333 0.5773503 0.1719159), wk = 0.0031546 k( 309) = ( 0.3333333 0.5773503 0.1851402), wk = 0.0031546 k( 310) = ( 0.3333333 0.5773503 0.1983645), wk = 0.0031546 k( 311) = ( 0.3333333 0.5773503 0.2115888), wk = 0.0031546 k( 312) = ( 0.3333333 0.5773503 0.2248131), wk = 0.0031546 k( 313) = ( 0.3333333 0.5773503 0.2380374), wk = 0.0031546 k( 314) = ( 0.3333333 0.5773503 0.2512617), wk = 0.0031546 k( 315) = ( 0.3333333 0.5773503 0.2644860), wk = 0.0031546 k( 316) = ( 0.3333333 0.5773503 0.2777103), wk = 0.0031546 k( 317) = ( 0.3333333 0.5773503 0.2909346), wk = 0.0031546 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 2) = ( 0.0113636 0.0000000 0.0000000), wk = 0.0031546 k( 3) = ( 0.0227273 0.0000000 0.0000000), wk = 0.0031546 k( 4) = ( 0.0340909 0.0000000 0.0000000), wk = 0.0031546 k( 5) = ( 0.0454546 0.0000000 0.0000000), wk = 0.0031546 k( 6) = ( 0.0568182 0.0000000 0.0000000), wk = 0.0031546 k( 7) = ( 0.0681818 0.0000000 0.0000000), wk = 0.0031546 k( 8) = ( 0.0795455 0.0000000 0.0000000), wk = 0.0031546 k( 9) = ( 0.0909091 0.0000000 0.0000000), wk = 0.0031546 k( 10) = ( 0.1022727 0.0000000 0.0000000), wk = 0.0031546 k( 11) = ( 0.1136364 0.0000000 0.0000000), wk = 0.0031546 k( 12) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0031546 k( 13) = ( 0.1363636 0.0000000 0.0000000), wk = 0.0031546 k( 14) = ( 0.1477273 0.0000000 0.0000000), wk = 0.0031546 k( 15) = ( 0.1590909 0.0000000 0.0000000), wk = 0.0031546 k( 16) = ( 0.1704546 0.0000000 0.0000000), wk = 0.0031546 k( 17) = ( 0.1818182 0.0000000 0.0000000), wk = 0.0031546 k( 18) = ( 0.1931818 0.0000000 0.0000000), wk = 0.0031546 k( 19) = ( 0.2045454 0.0000000 0.0000000), wk = 0.0031546 k( 20) = ( 0.2159091 0.0000000 -0.0000000), wk = 0.0031546 k( 21) = ( 0.2272727 0.0000000 0.0000000), wk = 0.0031546 k( 22) = ( 0.2386364 -0.0000000 0.0000000), wk = 0.0031546 k( 23) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0031546 k( 24) = ( 0.2613636 0.0000000 0.0000000), wk = 0.0031546 k( 25) = ( 0.2727273 0.0000000 0.0000000), wk = 0.0031546 k( 26) = ( 0.2840909 -0.0000000 0.0000000), wk = 0.0031546 k( 27) = ( 0.2954545 0.0000000 0.0000000), wk = 0.0031546 k( 28) = ( 0.3068182 0.0000000 0.0000000), wk = 0.0031546 k( 29) = ( 0.3181818 0.0000000 0.0000000), wk = 0.0031546 k( 30) = ( 0.3295455 0.0000000 0.0000000), wk = 0.0031546 k( 31) = ( 0.3409091 0.0000000 0.0000000), wk = 0.0031546 k( 32) = ( 0.3522727 0.0000000 0.0000000), wk = 0.0031546 k( 33) = ( 0.3636364 0.0000000 0.0000000), wk = 0.0031546 k( 34) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0031546 k( 35) = ( 0.3863636 0.0000000 0.0000000), wk = 0.0031546 k( 36) = ( 0.3977273 0.0000000 -0.0000000), wk = 0.0031546 k( 37) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0031546 k( 38) = ( 0.4204545 0.0000000 0.0000000), wk = 0.0031546 k( 39) = ( 0.4318182 0.0000000 -0.0000000), wk = 0.0031546 k( 40) = ( 0.4431818 -0.0000000 0.0000000), wk = 0.0031546 k( 41) = ( 0.4545455 0.0000000 0.0000000), wk = 0.0031546 k( 42) = ( 0.4659091 0.0000000 0.0000000), wk = 0.0031546 k( 43) = ( 0.4772727 0.0000000 0.0000000), wk = 0.0031546 k( 44) = ( 0.4886364 0.0000000 0.0000000), wk = 0.0031546 k( 45) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031546 k( 46) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031546 k( 47) = ( 0.4935897 0.0128205 0.0000000), wk = 0.0031546 k( 48) = ( 0.4871795 0.0256410 0.0000000), wk = 0.0031546 k( 49) = ( 0.4807692 0.0384615 0.0000000), wk = 0.0031546 k( 50) = ( 0.4743590 0.0512821 0.0000000), wk = 0.0031546 k( 51) = ( 0.4679487 0.0641026 -0.0000000), wk = 0.0031546 k( 52) = ( 0.4615385 0.0769231 0.0000000), wk = 0.0031546 k( 53) = ( 0.4551282 0.0897436 0.0000000), wk = 0.0031546 k( 54) = ( 0.4487179 0.1025641 0.0000000), wk = 0.0031546 k( 55) = ( 0.4423077 0.1153846 0.0000000), wk = 0.0031546 k( 56) = ( 0.4358974 0.1282051 0.0000000), wk = 0.0031546 k( 57) = ( 0.4294872 0.1410256 -0.0000000), wk = 0.0031546 k( 58) = ( 0.4230769 0.1538462 0.0000000), wk = 0.0031546 k( 59) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0031546 k( 60) = ( 0.4102564 0.1794872 0.0000000), wk = 0.0031546 k( 61) = ( 0.4038462 0.1923077 0.0000000), wk = 0.0031546 k( 62) = ( 0.3974359 0.2051282 0.0000000), wk = 0.0031546 k( 63) = ( 0.3910256 0.2179487 0.0000000), wk = 0.0031546 k( 64) = ( 0.3846154 0.2307692 0.0000000), wk = 0.0031546 k( 65) = ( 0.3782051 0.2435897 0.0000000), wk = 0.0031546 k( 66) = ( 0.3717949 0.2564103 -0.0000000), wk = 0.0031546 k( 67) = ( 0.3653846 0.2692308 0.0000000), wk = 0.0031546 k( 68) = ( 0.3589744 0.2820513 -0.0000000), wk = 0.0031546 k( 69) = ( 0.3525641 0.2948718 0.0000000), wk = 0.0031546 k( 70) = ( 0.3461538 0.3076923 0.0000000), wk = 0.0031546 k( 71) = ( 0.3397436 0.3205128 0.0000000), wk = 0.0031546 k( 72) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031546 k( 73) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031546 k( 74) = ( 0.3267974 0.3267974 -0.0000000), wk = 0.0031546 k( 75) = ( 0.3202614 0.3202614 0.0000000), wk = 0.0031546 k( 76) = ( 0.3137255 0.3137255 0.0000000), wk = 0.0031546 k( 77) = ( 0.3071895 0.3071895 0.0000000), wk = 0.0031546 k( 78) = ( 0.3006536 0.3006536 0.0000000), wk = 0.0031546 k( 79) = ( 0.2941177 0.2941177 0.0000000), wk = 0.0031546 k( 80) = ( 0.2875817 0.2875817 0.0000000), wk = 0.0031546 k( 81) = ( 0.2810457 0.2810458 0.0000000), wk = 0.0031546 k( 82) = ( 0.2745098 0.2745098 0.0000000), wk = 0.0031546 k( 83) = ( 0.2679739 0.2679739 0.0000000), wk = 0.0031546 k( 84) = ( 0.2614379 0.2614379 0.0000000), wk = 0.0031546 k( 85) = ( 0.2549020 0.2549020 0.0000000), wk = 0.0031546 k( 86) = ( 0.2483660 0.2483660 -0.0000000), wk = 0.0031546 k( 87) = ( 0.2418301 0.2418301 0.0000000), wk = 0.0031546 k( 88) = ( 0.2352941 0.2352941 0.0000000), wk = 0.0031546 k( 89) = ( 0.2287582 0.2287582 0.0000000), wk = 0.0031546 k( 90) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0031546 k( 91) = ( 0.2156863 0.2156863 0.0000000), wk = 0.0031546 k( 92) = ( 0.2091503 0.2091503 0.0000000), wk = 0.0031546 k( 93) = ( 0.2026144 0.2026144 -0.0000000), wk = 0.0031546 k( 94) = ( 0.1960784 0.1960784 0.0000000), wk = 0.0031546 k( 95) = ( 0.1895425 0.1895425 0.0000000), wk = 0.0031546 k( 96) = ( 0.1830065 0.1830065 0.0000000), wk = 0.0031546 k( 97) = ( 0.1764706 0.1764706 0.0000000), wk = 0.0031546 k( 98) = ( 0.1699346 0.1699346 -0.0000000), wk = 0.0031546 k( 99) = ( 0.1633987 0.1633987 -0.0000000), wk = 0.0031546 k( 100) = ( 0.1568627 0.1568628 0.0000000), wk = 0.0031546 k( 101) = ( 0.1503268 0.1503268 -0.0000000), wk = 0.0031546 k( 102) = ( 0.1437908 0.1437909 0.0000000), wk = 0.0031546 k( 103) = ( 0.1372549 0.1372549 0.0000000), wk = 0.0031546 k( 104) = ( 0.1307190 0.1307190 0.0000000), wk = 0.0031546 k( 105) = ( 0.1241830 0.1241830 0.0000000), wk = 0.0031546 k( 106) = ( 0.1176471 0.1176471 0.0000000), wk = 0.0031546 k( 107) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0031546 k( 108) = ( 0.1045752 0.1045752 0.0000000), wk = 0.0031546 k( 109) = ( 0.0980392 0.0980392 0.0000000), wk = 0.0031546 k( 110) = ( 0.0915033 0.0915033 0.0000000), wk = 0.0031546 k( 111) = ( 0.0849673 0.0849673 -0.0000000), wk = 0.0031546 k( 112) = ( 0.0784314 0.0784314 -0.0000000), wk = 0.0031546 k( 113) = ( 0.0718954 0.0718954 0.0000000), wk = 0.0031546 k( 114) = ( 0.0653595 0.0653595 0.0000000), wk = 0.0031546 k( 115) = ( 0.0588235 0.0588235 0.0000000), wk = 0.0031546 k( 116) = ( 0.0522876 0.0522876 0.0000000), wk = 0.0031546 k( 117) = ( 0.0457516 0.0457516 0.0000000), wk = 0.0031546 k( 118) = ( 0.0392157 0.0392157 0.0000000), wk = 0.0031546 k( 119) = ( 0.0326797 0.0326797 0.0000000), wk = 0.0031546 k( 120) = ( 0.0261438 0.0261438 0.0000000), wk = 0.0031546 k( 121) = ( 0.0196078 0.0196078 0.0000000), wk = 0.0031546 k( 122) = ( 0.0130719 0.0130719 0.0000000), wk = 0.0031546 k( 123) = ( 0.0065359 0.0065360 0.0000000), wk = 0.0031546 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 126) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0031546 k( 127) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0031546 k( 128) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0031546 k( 129) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0031546 k( 130) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0031546 k( 131) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0031546 k( 132) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0031546 k( 133) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0031546 k( 134) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0031546 k( 135) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0031546 k( 136) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0031546 k( 137) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0031546 k( 138) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0031546 k( 139) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0031546 k( 140) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0031546 k( 141) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0031546 k( 142) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0031546 k( 143) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0031546 k( 144) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0031546 k( 145) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0031546 k( 146) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0031546 k( 147) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031546 k( 148) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031546 k( 149) = ( 0.0113636 0.0000000 0.5000000), wk = 0.0031546 k( 150) = ( 0.0227273 0.0000000 0.5000000), wk = 0.0031546 k( 151) = ( 0.0340909 0.0000000 0.5000000), wk = 0.0031546 k( 152) = ( 0.0454546 0.0000000 0.5000000), wk = 0.0031546 k( 153) = ( 0.0568182 0.0000000 0.5000000), wk = 0.0031546 k( 154) = ( 0.0681818 0.0000000 0.5000000), wk = 0.0031546 k( 155) = ( 0.0795455 0.0000000 0.5000000), wk = 0.0031546 k( 156) = ( 0.0909091 0.0000000 0.5000000), wk = 0.0031546 k( 157) = ( 0.1022727 0.0000000 0.5000000), wk = 0.0031546 k( 158) = ( 0.1136364 0.0000000 0.5000000), wk = 0.0031546 k( 159) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0031546 k( 160) = ( 0.1363636 0.0000000 0.5000000), wk = 0.0031546 k( 161) = ( 0.1477273 0.0000000 0.5000000), wk = 0.0031546 k( 162) = ( 0.1590909 0.0000000 0.5000000), wk = 0.0031546 k( 163) = ( 0.1704546 0.0000000 0.5000000), wk = 0.0031546 k( 164) = ( 0.1818182 0.0000000 0.5000000), wk = 0.0031546 k( 165) = ( 0.1931818 0.0000000 0.5000000), wk = 0.0031546 k( 166) = ( 0.2045454 0.0000000 0.5000000), wk = 0.0031546 k( 167) = ( 0.2159091 0.0000000 0.5000000), wk = 0.0031546 k( 168) = ( 0.2272727 0.0000000 0.5000000), wk = 0.0031546 k( 169) = ( 0.2386364 -0.0000000 0.5000000), wk = 0.0031546 k( 170) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0031546 k( 171) = ( 0.2613636 0.0000000 0.5000000), wk = 0.0031546 k( 172) = ( 0.2727273 0.0000000 0.5000000), wk = 0.0031546 k( 173) = ( 0.2840909 -0.0000000 0.5000000), wk = 0.0031546 k( 174) = ( 0.2954545 0.0000000 0.5000000), wk = 0.0031546 k( 175) = ( 0.3068182 0.0000000 0.5000000), wk = 0.0031546 k( 176) = ( 0.3181818 0.0000000 0.5000000), wk = 0.0031546 k( 177) = ( 0.3295455 0.0000000 0.5000000), wk = 0.0031546 k( 178) = ( 0.3409091 0.0000000 0.5000000), wk = 0.0031546 k( 179) = ( 0.3522727 0.0000000 0.5000000), wk = 0.0031546 k( 180) = ( 0.3636364 0.0000000 0.5000000), wk = 0.0031546 k( 181) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0031546 k( 182) = ( 0.3863636 0.0000000 0.5000000), wk = 0.0031546 k( 183) = ( 0.3977273 0.0000000 0.5000000), wk = 0.0031546 k( 184) = ( 0.4090909 0.0000000 0.5000000), wk = 0.0031546 k( 185) = ( 0.4204545 0.0000000 0.5000000), wk = 0.0031546 k( 186) = ( 0.4318182 0.0000000 0.5000000), wk = 0.0031546 k( 187) = ( 0.4431818 -0.0000000 0.5000000), wk = 0.0031546 k( 188) = ( 0.4545455 0.0000000 0.5000000), wk = 0.0031546 k( 189) = ( 0.4659091 0.0000000 0.5000000), wk = 0.0031546 k( 190) = ( 0.4772727 0.0000000 0.5000000), wk = 0.0031546 k( 191) = ( 0.4886364 0.0000000 0.5000000), wk = 0.0031546 k( 192) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031546 k( 193) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031546 k( 194) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0031546 k( 195) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0031546 k( 196) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0031546 k( 197) = ( 0.4743590 0.0512821 0.5000000), wk = 0.0031546 k( 198) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0031546 k( 199) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0031546 k( 200) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0031546 k( 201) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0031546 k( 202) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0031546 k( 203) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0031546 k( 204) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0031546 k( 205) = ( 0.4230769 0.1538462 0.5000000), wk = 0.0031546 k( 206) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0031546 k( 207) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0031546 k( 208) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0031546 k( 209) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0031546 k( 210) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0031546 k( 211) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0031546 k( 212) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0031546 k( 213) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0031546 k( 214) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0031546 k( 215) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0031546 k( 216) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0031546 k( 217) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0031546 k( 218) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0031546 k( 219) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031546 k( 220) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031546 k( 221) = ( 0.3267974 0.3267974 0.5000000), wk = 0.0031546 k( 222) = ( 0.3202614 0.3202614 0.5000000), wk = 0.0031546 k( 223) = ( 0.3137255 0.3137255 0.5000000), wk = 0.0031546 k( 224) = ( 0.3071895 0.3071895 0.5000000), wk = 0.0031546 k( 225) = ( 0.3006536 0.3006536 0.5000000), wk = 0.0031546 k( 226) = ( 0.2941177 0.2941177 0.5000000), wk = 0.0031546 k( 227) = ( 0.2875817 0.2875817 0.5000000), wk = 0.0031546 k( 228) = ( 0.2810457 0.2810458 0.5000000), wk = 0.0031546 k( 229) = ( 0.2745098 0.2745098 0.5000000), wk = 0.0031546 k( 230) = ( 0.2679739 0.2679739 0.5000000), wk = 0.0031546 k( 231) = ( 0.2614379 0.2614379 0.5000000), wk = 0.0031546 k( 232) = ( 0.2549020 0.2549020 0.5000000), wk = 0.0031546 k( 233) = ( 0.2483660 0.2483660 0.5000000), wk = 0.0031546 k( 234) = ( 0.2418301 0.2418301 0.5000000), wk = 0.0031546 k( 235) = ( 0.2352941 0.2352941 0.5000000), wk = 0.0031546 k( 236) = ( 0.2287582 0.2287582 0.5000000), wk = 0.0031546 k( 237) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0031546 k( 238) = ( 0.2156863 0.2156863 0.5000000), wk = 0.0031546 k( 239) = ( 0.2091503 0.2091503 0.5000000), wk = 0.0031546 k( 240) = ( 0.2026144 0.2026144 0.5000000), wk = 0.0031546 k( 241) = ( 0.1960784 0.1960784 0.5000000), wk = 0.0031546 k( 242) = ( 0.1895425 0.1895425 0.5000000), wk = 0.0031546 k( 243) = ( 0.1830065 0.1830065 0.5000000), wk = 0.0031546 k( 244) = ( 0.1764706 0.1764706 0.5000000), wk = 0.0031546 k( 245) = ( 0.1699346 0.1699346 0.5000000), wk = 0.0031546 k( 246) = ( 0.1633987 0.1633987 0.5000000), wk = 0.0031546 k( 247) = ( 0.1568627 0.1568628 0.5000000), wk = 0.0031546 k( 248) = ( 0.1503268 0.1503268 0.5000000), wk = 0.0031546 k( 249) = ( 0.1437908 0.1437909 0.5000000), wk = 0.0031546 k( 250) = ( 0.1372549 0.1372549 0.5000000), wk = 0.0031546 k( 251) = ( 0.1307190 0.1307190 0.5000000), wk = 0.0031546 k( 252) = ( 0.1241830 0.1241830 0.5000000), wk = 0.0031546 k( 253) = ( 0.1176471 0.1176471 0.5000000), wk = 0.0031546 k( 254) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0031546 k( 255) = ( 0.1045752 0.1045752 0.5000000), wk = 0.0031546 k( 256) = ( 0.0980392 0.0980392 0.5000000), wk = 0.0031546 k( 257) = ( 0.0915033 0.0915033 0.5000000), wk = 0.0031546 k( 258) = ( 0.0849673 0.0849673 0.5000000), wk = 0.0031546 k( 259) = ( 0.0784314 0.0784314 0.5000000), wk = 0.0031546 k( 260) = ( 0.0718954 0.0718954 0.5000000), wk = 0.0031546 k( 261) = ( 0.0653595 0.0653595 0.5000000), wk = 0.0031546 k( 262) = ( 0.0588235 0.0588235 0.5000000), wk = 0.0031546 k( 263) = ( 0.0522876 0.0522876 0.5000000), wk = 0.0031546 k( 264) = ( 0.0457516 0.0457516 0.5000000), wk = 0.0031546 k( 265) = ( 0.0392157 0.0392157 0.5000000), wk = 0.0031546 k( 266) = ( 0.0326797 0.0326797 0.5000000), wk = 0.0031546 k( 267) = ( 0.0261438 0.0261438 0.5000000), wk = 0.0031546 k( 268) = ( 0.0196078 0.0196078 0.5000000), wk = 0.0031546 k( 269) = ( 0.0130719 0.0130719 0.5000000), wk = 0.0031546 k( 270) = ( 0.0065359 0.0065360 0.5000000), wk = 0.0031546 k( 271) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031546 k( 272) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031546 k( 273) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0031546 k( 274) = ( 0.5000000 0.0000000 0.4545455), wk = 0.0031546 k( 275) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0031546 k( 276) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0031546 k( 277) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0031546 k( 278) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0031546 k( 279) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0031546 k( 280) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0031546 k( 281) = ( 0.5000000 0.0000000 0.2954545), wk = 0.0031546 k( 282) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0031546 k( 283) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0031546 k( 284) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0031546 k( 285) = ( 0.5000000 0.0000000 0.2045454), wk = 0.0031546 k( 286) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0031546 k( 287) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0031546 k( 288) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0031546 k( 289) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0031546 k( 290) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0031546 k( 291) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0031546 k( 292) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0031546 k( 293) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0031546 k( 294) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031546 k( 295) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031546 k( 296) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0031546 k( 297) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0031546 k( 298) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0031546 k( 299) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0031546 k( 300) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0031546 k( 301) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0031546 k( 302) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0031546 k( 303) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0031546 k( 304) = ( 0.3333333 0.3333333 0.2045454), wk = 0.0031546 k( 305) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0031546 k( 306) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0031546 k( 307) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0031546 k( 308) = ( 0.3333333 0.3333333 0.2954545), wk = 0.0031546 k( 309) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0031546 k( 310) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0031546 k( 311) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0031546 k( 312) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0031546 k( 313) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0031546 k( 314) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0031546 k( 315) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0031546 k( 316) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0031546 k( 317) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031546 Dense grid: 56015 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 30755 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 236, 32) NL pseudopotentials 0.23 Mb ( 118, 130) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1554) G-vector shells 0.01 Mb ( 702) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 236, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 130, 2, 32) The potential is recalculated from file : ./CaxAlGex2.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.1 secs Computing kpt #: 2 total cpu time spent up to now is 4.8 secs Computing kpt #: 3 total cpu time spent up to now is 5.3 secs Computing kpt #: 4 total cpu time spent up to now is 5.9 secs Computing kpt #: 5 total cpu time spent up to now is 6.4 secs Computing kpt #: 6 total cpu time spent up to now is 7.0 secs Computing kpt #: 7 total cpu time spent up to now is 7.5 secs Computing kpt #: 8 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 8.4 secs Computing kpt #: 9 total cpu time spent up to now is 8.9 secs Computing kpt #: 10 total cpu time spent up to now is 9.4 secs Computing kpt #: 11 total cpu time spent up to now is 9.9 secs Computing kpt #: 12 total cpu time spent up to now is 10.3 secs Computing kpt #: 13 total cpu time spent up to now is 10.7 secs Computing kpt #: 14 total cpu time spent up to now is 11.2 secs Computing kpt #: 15 total cpu time spent up to now is 11.6 secs Computing kpt #: 16 total cpu time spent up to now is 12.0 secs Computing kpt #: 17 total cpu time spent up to now is 12.4 secs Computing kpt #: 18 total cpu time spent up to now is 12.9 secs Computing kpt #: 19 total cpu time spent up to now is 13.3 secs Computing kpt #: 20 total cpu time spent up to now is 13.7 secs Computing kpt #: 21 total cpu time spent up to now is 14.1 secs Computing kpt #: 22 total cpu time spent up to now is 14.4 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 15.0 secs Computing kpt #: 25 total cpu time spent up to now is 15.4 secs Computing kpt #: 26 total cpu time spent up to now is 15.7 secs Computing kpt #: 27 total cpu time spent up to now is 16.0 secs Computing kpt #: 28 total cpu time spent up to now is 16.3 secs Computing kpt #: 29 total cpu time spent up to now is 16.6 secs Computing kpt #: 30 total cpu time spent up to now is 16.9 secs Computing kpt #: 31 total cpu time spent up to now is 17.3 secs Computing kpt #: 32 total cpu time spent up to now is 17.6 secs Computing kpt #: 33 total cpu time spent up to now is 17.9 secs Computing kpt #: 34 total cpu time spent up to now is 18.2 secs Computing kpt #: 35 total cpu time spent up to now is 18.6 secs Computing kpt #: 36 total cpu time spent up to now is 18.9 secs Computing kpt #: 37 total cpu time spent up to now is 19.2 secs Computing kpt #: 38 total cpu time spent up to now is 19.5 secs Computing kpt #: 39 total cpu time spent up to now is 19.9 secs Computing kpt #: 40 total cpu time spent up to now is 20.2 secs Computing kpt #: 41 total cpu time spent up to now is 20.5 secs Computing kpt #: 42 total cpu time spent up to now is 20.9 secs Computing kpt #: 43 total cpu time spent up to now is 21.2 secs Computing kpt #: 44 total cpu time spent up to now is 21.6 secs Computing kpt #: 45 total cpu time spent up to now is 22.0 secs Computing kpt #: 46 total cpu time spent up to now is 22.3 secs Computing kpt #: 47 total cpu time spent up to now is 22.7 secs Computing kpt #: 48 total cpu time spent up to now is 23.0 secs Computing kpt #: 49 total cpu time spent up to now is 23.3 secs Computing kpt #: 50 total cpu time spent up to now is 23.7 secs Computing kpt #: 51 total cpu time spent up to now is 24.0 secs Computing kpt #: 52 total cpu time spent up to now is 24.4 secs Computing kpt #: 53 total cpu time spent up to now is 24.7 secs Computing kpt #: 54 total cpu time spent up to now is 25.1 secs Computing kpt #: 55 total cpu time spent up to now is 25.4 secs Computing kpt #: 56 total cpu time spent up to now is 25.7 secs Computing kpt #: 57 total cpu time spent up to now is 26.0 secs Computing kpt #: 58 total cpu time spent up to now is 26.3 secs Computing kpt #: 59 total cpu time spent up to now is 26.6 secs Computing kpt #: 60 total cpu time spent up to now is 26.9 secs Computing kpt #: 61 total cpu time spent up to now is 27.2 secs Computing kpt #: 62 total cpu time spent up to now is 27.6 secs Computing kpt #: 63 total cpu time spent up to now is 27.9 secs Computing kpt #: 64 total cpu time spent up to now is 28.2 secs Computing kpt #: 65 total cpu time spent up to now is 28.5 secs Computing kpt #: 66 total cpu time spent up to now is 28.9 secs Computing kpt #: 67 total cpu time spent up to now is 29.2 secs Computing kpt #: 68 total cpu time spent up to now is 29.6 secs Computing kpt #: 69 total cpu time spent up to now is 29.9 secs Computing kpt #: 70 total cpu time spent up to now is 30.3 secs Computing kpt #: 71 total cpu time spent up to now is 30.7 secs Computing kpt #: 72 total cpu time spent up to now is 31.3 secs Computing kpt #: 73 total cpu time spent up to now is 31.7 secs Computing kpt #: 74 total cpu time spent up to now is 32.5 secs Computing kpt #: 75 total cpu time spent up to now is 33.0 secs Computing kpt #: 76 total cpu time spent up to now is 33.4 secs Computing kpt #: 77 total cpu time spent up to now is 33.9 secs Computing kpt #: 78 total cpu time spent up to now is 34.3 secs Computing kpt #: 79 total cpu time spent up to now is 34.7 secs Computing kpt #: 80 total cpu time spent up to now is 35.2 secs Computing kpt #: 81 total cpu time spent up to now is 35.6 secs Computing kpt #: 82 total cpu time spent up to now is 36.0 secs Computing kpt #: 83 total cpu time spent up to now is 36.5 secs Computing kpt #: 84 total cpu time spent up to now is 36.9 secs Computing kpt #: 85 total cpu time spent up to now is 37.4 secs Computing kpt #: 86 total cpu time spent up to now is 37.9 secs Computing kpt #: 87 total cpu time spent up to now is 38.5 secs Computing kpt #: 88 total cpu time spent up to now is 38.9 secs Computing kpt #: 89 total cpu time spent up to now is 39.4 secs Computing kpt #: 90 total cpu time spent up to now is 39.7 secs Computing kpt #: 91 total cpu time spent up to now is 40.1 secs Computing kpt #: 92 total cpu time spent up to now is 40.5 secs Computing kpt #: 93 total cpu time spent up to now is 40.8 secs Computing kpt #: 94 total cpu time spent up to now is 41.1 secs Computing kpt #: 95 total cpu time spent up to now is 41.5 secs Computing kpt #: 96 total cpu time spent up to now is 41.9 secs Computing kpt #: 97 total cpu time spent up to now is 42.2 secs Computing kpt #: 98 total cpu time spent up to now is 42.6 secs Computing kpt #: 99 total cpu time spent up to now is 43.0 secs Computing kpt #: 100 total cpu time spent up to now is 43.5 secs Computing kpt #: 101 total cpu time spent up to now is 43.9 secs Computing kpt #: 102 total cpu time spent up to now is 44.3 secs Computing kpt #: 103 total cpu time spent up to now is 44.8 secs Computing kpt #: 104 total cpu time spent up to now is 45.3 secs Computing kpt #: 105 total cpu time spent up to now is 45.9 secs Computing kpt #: 106 total cpu time spent up to now is 46.5 secs Computing kpt #: 107 total cpu time spent up to now is 47.2 secs Computing kpt #: 108 total cpu time spent up to now is 47.9 secs Computing kpt #: 109 total cpu time spent up to now is 48.6 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 49.9 secs Computing kpt #: 112 total cpu time spent up to now is 50.4 secs Computing kpt #: 113 total cpu time spent up to now is 50.9 secs Computing kpt #: 114 total cpu time spent up to now is 51.5 secs Computing kpt #: 115 total cpu time spent up to now is 52.3 secs Computing kpt #: 116 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 53.2 secs Computing kpt #: 117 total cpu time spent up to now is 54.0 secs Computing kpt #: 118 total cpu time spent up to now is 54.7 secs Computing kpt #: 119 total cpu time spent up to now is 55.2 secs Computing kpt #: 120 total cpu time spent up to now is 55.8 secs Computing kpt #: 121 total cpu time spent up to now is 56.3 secs Computing kpt #: 122 total cpu time spent up to now is 56.9 secs Computing kpt #: 123 total cpu time spent up to now is 57.4 secs Computing kpt #: 124 total cpu time spent up to now is 58.0 secs Computing kpt #: 125 total cpu time spent up to now is 58.6 secs Computing kpt #: 126 total cpu time spent up to now is 59.2 secs Computing kpt #: 127 total cpu time spent up to now is 59.8 secs Computing kpt #: 128 total cpu time spent up to now is 60.3 secs Computing kpt #: 129 total cpu time spent up to now is 60.9 secs Computing kpt #: 130 total cpu time spent up to now is 61.4 secs Computing kpt #: 131 total cpu time spent up to now is 62.0 secs Computing kpt #: 132 total cpu time spent up to now is 62.4 secs Computing kpt #: 133 total cpu time spent up to now is 62.8 secs Computing kpt #: 134 total cpu time spent up to now is 63.2 secs Computing kpt #: 135 total cpu time spent up to now is 63.6 secs Computing kpt #: 136 total cpu time spent up to now is 64.0 secs Computing kpt #: 137 total cpu time spent up to now is 64.3 secs Computing kpt #: 138 total cpu time spent up to now is 64.7 secs Computing kpt #: 139 total cpu time spent up to now is 65.0 secs Computing kpt #: 140 total cpu time spent up to now is 65.3 secs Computing kpt #: 141 total cpu time spent up to now is 65.6 secs Computing kpt #: 142 total cpu time spent up to now is 65.9 secs Computing kpt #: 143 total cpu time spent up to now is 66.2 secs Computing kpt #: 144 total cpu time spent up to now is 66.5 secs Computing kpt #: 145 total cpu time spent up to now is 66.8 secs Computing kpt #: 146 total cpu time spent up to now is 67.1 secs Computing kpt #: 147 total cpu time spent up to now is 67.4 secs Computing kpt #: 148 total cpu time spent up to now is 67.7 secs Computing kpt #: 149 total cpu time spent up to now is 68.0 secs Computing kpt #: 150 total cpu time spent up to now is 68.3 secs Computing kpt #: 151 total cpu time spent up to now is 68.5 secs Computing kpt #: 152 total cpu time spent up to now is 68.8 secs Computing kpt #: 153 total cpu time spent up to now is 69.1 secs Computing kpt #: 154 total cpu time spent up to now is 69.4 secs Computing kpt #: 155 total cpu time spent up to now is 69.8 secs Computing kpt #: 156 total cpu time spent up to now is 70.1 secs Computing kpt #: 157 total cpu time spent up to now is 70.5 secs Computing kpt #: 158 total cpu time spent up to now is 71.0 secs Computing kpt #: 159 total cpu time spent up to now is 71.4 secs Computing kpt #: 160 total cpu time spent up to now is 71.9 secs Computing kpt #: 161 total cpu time spent up to now is 72.3 secs Computing kpt #: 162 total cpu time spent up to now is 72.8 secs Computing kpt #: 163 total cpu time spent up to now is 73.2 secs Computing kpt #: 164 total cpu time spent up to now is 73.7 secs Computing kpt #: 165 total cpu time spent up to now is 74.1 secs Computing kpt #: 166 total cpu time spent up to now is 74.6 secs Computing kpt #: 167 total cpu time spent up to now is 75.2 secs Computing kpt #: 168 total cpu time spent up to now is 75.7 secs Computing kpt #: 169 total cpu time spent up to now is 76.3 secs Computing kpt #: 170 total cpu time spent up to now is 76.6 secs Computing kpt #: 171 total cpu time spent up to now is 77.0 secs Computing kpt #: 172 total cpu time spent up to now is 77.3 secs Computing kpt #: 173 total cpu time spent up to now is 77.6 secs Computing kpt #: 174 total cpu time spent up to now is 77.9 secs Computing kpt #: 175 total cpu time spent up to now is 78.2 secs Computing kpt #: 176 total cpu time spent up to now is 78.5 secs Computing kpt #: 177 total cpu time spent up to now is 78.8 secs Computing kpt #: 178 total cpu time spent up to now is 79.1 secs Computing kpt #: 179 total cpu time spent up to now is 79.4 secs Computing kpt #: 180 total cpu time spent up to now is 79.6 secs Computing kpt #: 181 total cpu time spent up to now is 79.9 secs Computing kpt #: 182 total cpu time spent up to now is 80.2 secs Computing kpt #: 183 total cpu time spent up to now is 80.5 secs Computing kpt #: 184 total cpu time spent up to now is 80.8 secs Computing kpt #: 185 total cpu time spent up to now is 81.0 secs Computing kpt #: 186 total cpu time spent up to now is 81.3 secs Computing kpt #: 187 total cpu time spent up to now is 81.6 secs Computing kpt #: 188 total cpu time spent up to now is 81.9 secs Computing kpt #: 189 total cpu time spent up to now is 82.1 secs Computing kpt #: 190 total cpu time spent up to now is 82.4 secs Computing kpt #: 191 total cpu time spent up to now is 82.7 secs Computing kpt #: 192 total cpu time spent up to now is 82.9 secs Computing kpt #: 193 total cpu time spent up to now is 83.2 secs Computing kpt #: 194 total cpu time spent up to now is 83.4 secs Computing kpt #: 195 total cpu time spent up to now is 83.7 secs Computing kpt #: 196 total cpu time spent up to now is 84.0 secs Computing kpt #: 197 total cpu time spent up to now is 84.2 secs Computing kpt #: 198 total cpu time spent up to now is 84.5 secs Computing kpt #: 199 total cpu time spent up to now is 84.8 secs Computing kpt #: 200 total cpu time spent up to now is 85.1 secs Computing kpt #: 201 total cpu time spent up to now is 85.4 secs Computing kpt #: 202 total cpu time spent up to now is 85.7 secs Computing kpt #: 203 total cpu time spent up to now is 86.0 secs Computing kpt #: 204 total cpu time spent up to now is 86.4 secs Computing kpt #: 205 total cpu time spent up to now is 86.7 secs Computing kpt #: 206 total cpu time spent up to now is 87.1 secs Computing kpt #: 207 total cpu time spent up to now is 87.6 secs Computing kpt #: 208 total cpu time spent up to now is 88.0 secs Computing kpt #: 209 total cpu time spent up to now is 88.5 secs Computing kpt #: 210 total cpu time spent up to now is 88.9 secs Computing kpt #: 211 total cpu time spent up to now is 89.4 secs Computing kpt #: 212 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 90.2 secs Computing kpt #: 213 total cpu time spent up to now is 90.8 secs Computing kpt #: 214 total cpu time spent up to now is 91.2 secs Computing kpt #: 215 total cpu time spent up to now is 91.7 secs Computing kpt #: 216 total cpu time spent up to now is 92.1 secs Computing kpt #: 217 total cpu time spent up to now is 92.5 secs Computing kpt #: 218 total cpu time spent up to now is 92.8 secs Computing kpt #: 219 total cpu time spent up to now is 93.2 secs Computing kpt #: 220 total cpu time spent up to now is 93.5 secs Computing kpt #: 221 total cpu time spent up to now is 93.9 secs Computing kpt #: 222 total cpu time spent up to now is 94.2 secs Computing kpt #: 223 total cpu time spent up to now is 94.7 secs Computing kpt #: 224 total cpu time spent up to now is 95.1 secs Computing kpt #: 225 total cpu time spent up to now is 95.5 secs Computing kpt #: 226 total cpu time spent up to now is 96.0 secs Computing kpt #: 227 total cpu time spent up to now is 96.5 secs Computing kpt #: 228 total cpu time spent up to now is 96.9 secs Computing kpt #: 229 total cpu time spent up to now is 97.4 secs Computing kpt #: 230 total cpu time spent up to now is 97.9 secs Computing kpt #: 231 total cpu time spent up to now is 98.3 secs Computing kpt #: 232 total cpu time spent up to now is 98.9 secs Computing kpt #: 233 total cpu time spent up to now is 99.4 secs Computing kpt #: 234 total cpu time spent up to now is 99.8 secs Computing kpt #: 235 total cpu time spent up to now is 100.3 secs Computing kpt #: 236 total cpu time spent up to now is 100.8 secs Computing kpt #: 237 total cpu time spent up to now is 101.2 secs Computing kpt #: 238 total cpu time spent up to now is 101.7 secs Computing kpt #: 239 total cpu time spent up to now is 102.2 secs Computing kpt #: 240 total cpu time spent up to now is 102.6 secs Computing kpt #: 241 total cpu time spent up to now is 103.0 secs Computing kpt #: 242 total cpu time spent up to now is 103.5 secs Computing kpt #: 243 total cpu time spent up to now is 103.9 secs Computing kpt #: 244 total cpu time spent up to now is 104.3 secs Computing kpt #: 245 total cpu time spent up to now is 104.8 secs Computing kpt #: 246 total cpu time spent up to now is 105.3 secs Computing kpt #: 247 total cpu time spent up to now is 105.7 secs Computing kpt #: 248 total cpu time spent up to now is 106.1 secs Computing kpt #: 249 total cpu time spent up to now is 106.5 secs Computing kpt #: 250 total cpu time spent up to now is 106.9 secs Computing kpt #: 251 total cpu time spent up to now is 107.3 secs Computing kpt #: 252 total cpu time spent up to now is 107.7 secs Computing kpt #: 253 total cpu time spent up to now is 108.0 secs Computing kpt #: 254 total cpu time spent up to now is 108.4 secs Computing kpt #: 255 total cpu time spent up to now is 108.8 secs Computing kpt #: 256 total cpu time spent up to now is 109.2 secs Computing kpt #: 257 total cpu time spent up to now is 109.7 secs Computing kpt #: 258 total cpu time spent up to now is 110.2 secs Computing kpt #: 259 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 111.1 secs Computing kpt #: 260 total cpu time spent up to now is 111.6 secs Computing kpt #: 261 total cpu time spent up to now is 112.0 secs Computing kpt #: 262 total cpu time spent up to now is 112.4 secs Computing kpt #: 263 total cpu time spent up to now is 112.8 secs Computing kpt #: 264 total cpu time spent up to now is 113.1 secs Computing kpt #: 265 total cpu time spent up to now is 113.4 secs Computing kpt #: 266 total cpu time spent up to now is 113.7 secs Computing kpt #: 267 total cpu time spent up to now is 114.0 secs Computing kpt #: 268 total cpu time spent up to now is 114.2 secs Computing kpt #: 269 total cpu time spent up to now is 114.5 secs Computing kpt #: 270 total cpu time spent up to now is 114.8 secs Computing kpt #: 271 total cpu time spent up to now is 115.1 secs Computing kpt #: 272 total cpu time spent up to now is 115.3 secs Computing kpt #: 273 total cpu time spent up to now is 115.6 secs Computing kpt #: 274 total cpu time spent up to now is 115.8 secs Computing kpt #: 275 total cpu time spent up to now is 116.1 secs Computing kpt #: 276 total cpu time spent up to now is 116.4 secs Computing kpt #: 277 total cpu time spent up to now is 116.7 secs Computing kpt #: 278 total cpu time spent up to now is 116.9 secs Computing kpt #: 279 total cpu time spent up to now is 117.2 secs Computing kpt #: 280 total cpu time spent up to now is 117.5 secs Computing kpt #: 281 total cpu time spent up to now is 117.8 secs Computing kpt #: 282 total cpu time spent up to now is 118.1 secs Computing kpt #: 283 total cpu time spent up to now is 118.4 secs Computing kpt #: 284 total cpu time spent up to now is 118.7 secs Computing kpt #: 285 total cpu time spent up to now is 119.0 secs Computing kpt #: 286 total cpu time spent up to now is 119.4 secs Computing kpt #: 287 total cpu time spent up to now is 119.7 secs Computing kpt #: 288 total cpu time spent up to now is 120.0 secs Computing kpt #: 289 total cpu time spent up to now is 120.4 secs Computing kpt #: 290 total cpu time spent up to now is 120.7 secs Computing kpt #: 291 total cpu time spent up to now is 121.0 secs Computing kpt #: 292 total cpu time spent up to now is 121.3 secs Computing kpt #: 293 total cpu time spent up to now is 121.7 secs Computing kpt #: 294 total cpu time spent up to now is 122.0 secs Computing kpt #: 295 total cpu time spent up to now is 122.6 secs Computing kpt #: 296 total cpu time spent up to now is 123.2 secs Computing kpt #: 297 total cpu time spent up to now is 123.6 secs Computing kpt #: 298 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 124.4 secs Computing kpt #: 299 total cpu time spent up to now is 125.1 secs Computing kpt #: 300 total cpu time spent up to now is 125.6 secs Computing kpt #: 301 total cpu time spent up to now is 126.2 secs Computing kpt #: 302 total cpu time spent up to now is 126.6 secs Computing kpt #: 303 total cpu time spent up to now is 127.1 secs Computing kpt #: 304 total cpu time spent up to now is 127.5 secs Computing kpt #: 305 total cpu time spent up to now is 127.9 secs Computing kpt #: 306 total cpu time spent up to now is 128.3 secs Computing kpt #: 307 total cpu time spent up to now is 128.8 secs Computing kpt #: 308 total cpu time spent up to now is 129.2 secs Computing kpt #: 309 total cpu time spent up to now is 129.6 secs Computing kpt #: 310 total cpu time spent up to now is 130.0 secs Computing kpt #: 311 total cpu time spent up to now is 130.5 secs Computing kpt #: 312 total cpu time spent up to now is 130.9 secs Computing kpt #: 313 total cpu time spent up to now is 131.3 secs Computing kpt #: 314 total cpu time spent up to now is 131.8 secs Computing kpt #: 315 total cpu time spent up to now is 132.1 secs Computing kpt #: 316 total cpu time spent up to now is 132.5 secs Computing kpt #: 317 total cpu time spent up to now is 132.9 secs ethr = 4.17E-08, avg # of iterations = 38.7 total cpu time spent up to now is 132.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3875 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2955 -15.2955 -15.2551 -15.2551 -4.2110 -4.2110 -2.3324 -2.3324 1.5087 1.5087 5.4335 5.4335 5.5334 5.5334 6.7224 6.7224 7.0511 7.0511 7.1927 7.1927 7.5218 7.5218 8.2486 8.2486 9.0283 9.0283 9.0461 9.0461 k = 0.0114 0.0066-0.0000 ( 3867 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2955 -15.2955 -15.2552 -15.2552 -4.2097 -4.2097 -2.3315 -2.3315 1.5101 1.5101 5.4220 5.4220 5.5225 5.5225 6.7312 6.7312 7.0416 7.0416 7.1805 7.1805 7.5272 7.5272 8.2491 8.2491 9.0341 9.0341 9.0508 9.0509 k = 0.0227 0.0131-0.0000 ( 3863 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2955 -15.2955 -15.2553 -15.2553 -4.2059 -4.2059 -2.3288 -2.3288 1.5142 1.5142 5.3808 5.3808 5.4995 5.4995 6.7526 6.7526 7.0104 7.0104 7.1495 7.1495 7.5446 7.5446 8.2504 8.2504 9.0454 9.0454 9.0639 9.0639 k = 0.0341 0.0197-0.0000 ( 3859 PWs) bands (ev): -34.3848 -34.3848 -15.6558 -15.6558 -15.2955 -15.2955 -15.2556 -15.2556 -4.1995 -4.1995 -2.3244 -2.3244 1.5211 1.5211 5.3042 5.3042 5.4775 5.4775 6.7723 6.7723 6.9557 6.9557 7.1128 7.1128 7.5768 7.5768 8.2525 8.2525 9.0578 9.0578 9.0884 9.0884 k = 0.0455 0.0262-0.0000 ( 3859 PWs) bands (ev): -34.3847 -34.3847 -15.6560 -15.6560 -15.2956 -15.2956 -15.2560 -15.2560 -4.1905 -4.1905 -2.3181 -2.3181 1.5307 1.5307 5.1995 5.1995 5.4571 5.4571 6.7584 6.7584 6.8996 6.8996 7.0775 7.0775 7.6258 7.6258 8.2551 8.2551 9.0721 9.0721 9.1230 9.1230 k = 0.0568 0.0328-0.0000 ( 3859 PWs) bands (ev): -34.3847 -34.3847 -15.6562 -15.6562 -15.2957 -15.2957 -15.2565 -15.2565 -4.1791 -4.1791 -2.3101 -2.3101 1.5431 1.5431 5.0764 5.0764 5.4355 5.4355 6.6753 6.6753 6.8782 6.8782 7.0431 7.0431 7.6910 7.6910 8.2585 8.2585 9.0892 9.0892 9.1652 9.1652 k = 0.0682 0.0394-0.0000 ( 3861 PWs) bands (ev): -34.3846 -34.3846 -15.6564 -15.6564 -15.2958 -15.2958 -15.2570 -15.2570 -4.1650 -4.1650 -2.3004 -2.3004 1.5581 1.5581 4.9411 4.9411 5.4116 5.4116 6.5513 6.5513 6.8678 6.8678 7.0085 7.0085 7.7684 7.7684 8.2634 8.2634 9.1088 9.1088 9.2121 9.2121 k = 0.0795 0.0459-0.0000 ( 3873 PWs) bands (ev): -34.3846 -34.3846 -15.6567 -15.6567 -15.2960 -15.2960 -15.2578 -15.2578 -4.1485 -4.1485 -2.2890 -2.2890 1.5759 1.5759 4.7976 4.7976 5.3850 5.3850 6.4105 6.4105 6.8493 6.8493 6.9732 6.9732 7.8500 7.8500 8.2722 8.2722 9.1305 9.1305 9.2601 9.2606 k = 0.0909 0.0525-0.0000 ( 3881 PWs) bands (ev): -34.3845 -34.3845 -15.6571 -15.6571 -15.2962 -15.2962 -15.2586 -15.2586 -4.1295 -4.1295 -2.2759 -2.2759 1.5962 1.5962 4.6487 4.6487 5.3557 5.3557 6.2611 6.2611 6.8199 6.8199 6.9371 6.9371 7.9243 7.9243 8.2900 8.2900 9.1537 9.1537 9.2757 9.2758 k = 0.1023 0.0590-0.0000 ( 3875 PWs) bands (ev): -34.3844 -34.3844 -15.6575 -15.6575 -15.2964 -15.2964 -15.2594 -15.2594 -4.1080 -4.1080 -2.2611 -2.2611 1.6192 1.6192 4.4963 4.4963 5.3240 5.3240 6.1069 6.1069 6.7813 6.7813 6.8994 6.8994 7.9772 7.9772 8.3244 8.3244 9.1768 9.1768 9.2540 9.2540 k = 0.1136 0.0656-0.0000 ( 3867 PWs) bands (ev): -34.3843 -34.3843 -15.6579 -15.6579 -15.2966 -15.2966 -15.2603 -15.2603 -4.0840 -4.0840 -2.2448 -2.2448 1.6447 1.6447 4.3415 4.3415 5.2900 5.2900 5.9499 5.9499 6.7362 6.7362 6.8592 6.8592 7.9996 7.9996 8.3792 8.3792 9.1951 9.1951 9.2496 9.2496 k = 0.1250 0.0722-0.0000 ( 3863 PWs) bands (ev): -34.3842 -34.3842 -15.6583 -15.6583 -15.2968 -15.2968 -15.2613 -15.2613 -4.0575 -4.0575 -2.2269 -2.2269 1.6727 1.6727 4.1854 4.1854 5.2540 5.2540 5.7917 5.7917 6.6867 6.6867 6.8160 6.8160 7.9939 7.9939 8.4476 8.4476 9.2045 9.2045 9.2661 9.2661 k = 0.1364 0.0787-0.0000 ( 3869 PWs) bands (ev): -34.3841 -34.3841 -15.6588 -15.6588 -15.2971 -15.2971 -15.2624 -15.2624 -4.0287 -4.0287 -2.2074 -2.2074 1.7032 1.7032 4.0288 4.0288 5.2163 5.2163 5.6333 5.6333 6.6342 6.6342 6.7695 6.7695 7.9681 7.9681 8.5194 8.5194 9.2096 9.2096 9.2956 9.2956 k = 0.1477 0.0853-0.0000 ( 3869 PWs) bands (ev): -34.3840 -34.3840 -15.6593 -15.6593 -15.2974 -15.2974 -15.2635 -15.2635 -3.9974 -3.9974 -2.1866 -2.1866 1.7360 1.7360 3.8721 3.8721 5.1771 5.1771 5.4755 5.4755 6.5799 6.5799 6.7199 6.7199 7.9286 7.9286 8.5881 8.5881 9.2135 9.2135 9.3309 9.3309 k = 0.1591 0.0919-0.0000 ( 3863 PWs) bands (ev): -34.3839 -34.3839 -15.6599 -15.6599 -15.2978 -15.2978 -15.2646 -15.2646 -3.9638 -3.9638 -2.1644 -2.1644 1.7711 1.7711 3.7160 3.7160 5.1363 5.1363 5.3193 5.3193 6.5245 6.5245 6.6671 6.6671 7.8798 7.8798 8.6513 8.6513 9.2150 9.2150 9.3682 9.3682 k = 0.1705 0.0984-0.0000 ( 3871 PWs) bands (ev): -34.3837 -34.3837 -15.6605 -15.6605 -15.2981 -15.2981 -15.2658 -15.2658 -3.9278 -3.9278 -2.1409 -2.1409 1.8083 1.8083 3.5608 3.5608 5.0915 5.0915 5.1678 5.1678 6.4686 6.4686 6.6115 6.6115 7.8245 7.8245 8.7090 8.7090 9.2133 9.2133 9.4050 9.4050 k = 0.1818 0.1050-0.0000 ( 3867 PWs) bands (ev): -34.3836 -34.3836 -15.6611 -15.6611 -15.2985 -15.2985 -15.2670 -15.2670 -3.8895 -3.8895 -2.1162 -2.1162 1.8476 1.8476 3.4070 3.4070 4.9986 4.9986 5.0659 5.0659 6.4124 6.4124 6.5533 6.5533 7.7649 7.7649 8.7620 8.7620 9.2089 9.2089 9.4397 9.4397 k = 0.1932 0.1115-0.0000 ( 3871 PWs) bands (ev): -34.3835 -34.3835 -15.6617 -15.6617 -15.2990 -15.2990 -15.2682 -15.2682 -3.8490 -3.8490 -2.0905 -2.0905 1.8888 1.8888 3.2547 3.2547 4.8523 4.8523 5.0195 5.0195 6.3564 6.3564 6.4927 6.4927 7.7025 7.7025 8.8112 8.8112 9.2029 9.2029 9.4714 9.4714 k = 0.2045 0.1181-0.0000 ( 3867 PWs) bands (ev): -34.3833 -34.3833 -15.6624 -15.6624 -15.2995 -15.2995 -15.2693 -15.2693 -3.8063 -3.8063 -2.0638 -2.0638 1.9317 1.9317 3.1044 3.1044 4.7045 4.7045 4.9772 4.9772 6.3005 6.3005 6.4300 6.4300 7.6387 7.6387 8.8566 8.8566 9.1974 9.1974 9.4999 9.4999 k = 0.2159 0.1247-0.0000 ( 3867 PWs) bands (ev): -34.3832 -34.3832 -15.6631 -15.6631 -15.3000 -15.3000 -15.2705 -15.2705 -3.7614 -3.7614 -2.0363 -2.0363 1.9761 1.9761 2.9564 2.9564 4.5590 4.5590 4.9359 4.9359 6.2447 6.2447 6.3658 6.3658 7.5744 7.5744 8.8973 8.8973 9.1953 9.1953 9.5246 9.5247 k = 0.2273 0.1312-0.0000 ( 3863 PWs) bands (ev): -34.3830 -34.3830 -15.6638 -15.6638 -15.3006 -15.3006 -15.2716 -15.2716 -3.7144 -3.7144 -2.0081 -2.0081 2.0216 2.0216 2.8110 2.8110 4.4167 4.4167 4.8952 4.8952 6.1888 6.1888 6.3006 6.3006 7.5103 7.5103 8.9312 8.9312 9.2000 9.2000 9.5454 9.5454 k = 0.2386 0.1378-0.0000 ( 3861 PWs) bands (ev): -34.3829 -34.3829 -15.6645 -15.6645 -15.3012 -15.3012 -15.2727 -15.2727 -3.6654 -3.6654 -1.9795 -1.9795 2.0680 2.0680 2.6684 2.6684 4.2782 4.2782 4.8552 4.8552 6.1323 6.1323 6.2353 6.2353 7.4471 7.4471 8.9555 8.9555 9.2152 9.2152 9.5617 9.5617 k = 0.2500 0.1443-0.0000 ( 3861 PWs) bands (ev): -34.3827 -34.3827 -15.6653 -15.6653 -15.3019 -15.3019 -15.2738 -15.2738 -3.6145 -3.6145 -1.9506 -1.9506 2.1147 2.1147 2.5292 2.5292 4.1439 4.1439 4.8161 4.8161 6.0740 6.0740 6.1714 6.1714 7.3851 7.3851 8.9691 8.9691 9.2428 9.2428 9.5733 9.5733 k = 0.2614 0.1509-0.0000 ( 3857 PWs) bands (ev): -34.3825 -34.3825 -15.6660 -15.6660 -15.3026 -15.3026 -15.2748 -15.2748 -3.5617 -3.5617 -1.9216 -1.9216 2.1604 2.1604 2.3943 2.3943 4.0147 4.0147 4.7780 4.7780 6.0125 6.0125 6.1104 6.1104 7.3247 7.3247 8.9733 8.9733 9.2818 9.2819 9.5797 9.5797 k = 0.2727 0.1575-0.0000 ( 3855 PWs) bands (ev): -34.3824 -34.3824 -15.6667 -15.6667 -15.3033 -15.3033 -15.2758 -15.2758 -3.5071 -3.5071 -1.8929 -1.8929 2.1984 2.1984 2.2701 2.2701 3.8913 3.8913 4.7409 4.7409 5.9468 5.9468 6.0538 6.0538 7.2662 7.2662 8.9711 8.9711 9.3297 9.3297 9.5809 9.5809 k = 0.2841 0.1640-0.0000 ( 3851 PWs) bands (ev): -34.3822 -34.3822 -15.6675 -15.6675 -15.3041 -15.3041 -15.2766 -15.2766 -3.4508 -3.4508 -1.8646 -1.8646 2.1251 2.1251 2.2594 2.2594 3.7747 3.7747 4.7050 4.7050 5.8766 5.8766 6.0020 6.0020 7.2098 7.2098 8.9653 8.9653 9.3838 9.3838 9.5768 9.5768 k = 0.2955 0.1706-0.0000 ( 3859 PWs) bands (ev): -34.3821 -34.3821 -15.6683 -15.6683 -15.3049 -15.3049 -15.2775 -15.2775 -3.3930 -3.3930 -1.8371 -1.8371 2.0040 2.0040 2.2979 2.2979 3.6665 3.6665 4.6704 4.6704 5.8028 5.8028 5.9545 5.9545 7.1557 7.1557 8.9576 8.9576 9.4420 9.4420 9.5677 9.5677 k = 0.3068 0.1771-0.0000 ( 3861 PWs) bands (ev): -34.3820 -34.3820 -15.6690 -15.6690 -15.3057 -15.3057 -15.2783 -15.2783 -3.3338 -3.3338 -1.8108 -1.8108 1.8857 1.8857 2.3335 2.3335 3.5685 3.5685 4.6373 4.6373 5.7262 5.7262 5.9106 5.9106 7.1039 7.1039 8.9494 8.9494 9.5021 9.5021 9.5548 9.5548 k = 0.3182 0.1837-0.0000 ( 3863 PWs) bands (ev): -34.3818 -34.3818 -15.6697 -15.6697 -15.3066 -15.3066 -15.2790 -15.2790 -3.2733 -3.2733 -1.7859 -1.7859 1.7722 1.7722 2.3625 2.3625 3.4830 3.4830 4.6056 4.6056 5.6476 5.6476 5.8699 5.8699 7.0546 7.0546 8.9413 8.9413 9.5299 9.5299 9.5719 9.5719 k = 0.3295 0.1903-0.0000 ( 3867 PWs) bands (ev): -34.3817 -34.3817 -15.6705 -15.6705 -15.3074 -15.3074 -15.2796 -15.2796 -3.2117 -3.2117 -1.7629 -1.7629 1.6641 1.6641 2.3817 2.3817 3.4129 3.4129 4.5756 4.5756 5.5675 5.5675 5.8319 5.8319 7.0079 7.0079 8.9337 8.9337 9.5097 9.5097 9.6346 9.6346 k = 0.3409 0.1968-0.0000 ( 3863 PWs) bands (ev): -34.3815 -34.3815 -15.6711 -15.6711 -15.3083 -15.3083 -15.2802 -15.2802 -3.1493 -3.1493 -1.7423 -1.7423 1.5621 1.5621 2.3884 2.3884 3.3610 3.3610 4.5471 4.5471 5.4865 5.4865 5.7966 5.7966 6.9638 6.9638 8.9270 8.9270 9.4844 9.4844 9.6998 9.6998 k = 0.3523 0.2034-0.0000 ( 3863 PWs) bands (ev): -34.3814 -34.3814 -15.6718 -15.6718 -15.3091 -15.3091 -15.2807 -15.2807 -3.0863 -3.0863 -1.7243 -1.7243 1.4666 1.4666 2.3806 2.3806 3.3292 3.3292 4.5204 4.5204 5.4047 5.4047 5.7638 5.7638 6.9225 6.9225 8.9212 8.9212 9.4566 9.4566 9.7652 9.7652 k = 0.3636 0.2099-0.0000 ( 3861 PWs) bands (ev): -34.3813 -34.3813 -15.6724 -15.6724 -15.3099 -15.3099 -15.2811 -15.2811 -3.0230 -3.0230 -1.7095 -1.7095 1.3779 1.3779 2.3581 2.3581 3.3180 3.3180 4.4955 4.4955 5.3227 5.3227 5.7334 5.7334 6.8839 6.8839 8.9165 8.9165 9.4272 9.4272 9.8296 9.8296 k = 0.3750 0.2165-0.0000 ( 3865 PWs) bands (ev): -34.3812 -34.3812 -15.6730 -15.6730 -15.3107 -15.3107 -15.2815 -15.2815 -2.9596 -2.9596 -1.6981 -1.6981 1.2966 1.2966 2.3227 2.3227 3.3255 3.3255 4.4724 4.4724 5.2408 5.2408 5.7055 5.7055 6.8483 6.8483 8.9128 8.9128 9.3971 9.3971 9.8922 9.8922 k = 0.3864 0.2231-0.0000 ( 3864 PWs) bands (ev): -34.3811 -34.3811 -15.6736 -15.6736 -15.3115 -15.3115 -15.2819 -15.2819 -2.8968 -2.8968 -1.6905 -1.6905 1.2228 1.2228 2.2777 2.2777 3.3486 3.3486 4.4512 4.4512 5.1593 5.1593 5.6800 5.6800 6.8155 6.8155 8.9101 8.9101 9.3670 9.3670 9.9519 9.9519 k = 0.3977 0.2296-0.0000 ( 3856 PWs) bands (ev): -34.3810 -34.3810 -15.6741 -15.6741 -15.3121 -15.3121 -15.2822 -15.2822 -2.8348 -2.8348 -1.6868 -1.6868 1.1570 1.1570 2.2269 2.2269 3.3836 3.3836 4.4319 4.4319 5.0787 5.0787 5.6569 5.6569 6.7857 6.7857 8.9084 8.9084 9.3375 9.3375 10.0076 10.0076 k = 0.4091 0.2362-0.0000 ( 3854 PWs) bands (ev): -34.3809 -34.3809 -15.6746 -15.6746 -15.3128 -15.3128 -15.2825 -15.2825 -2.7745 -2.7745 -1.6871 -1.6871 1.0992 1.0992 2.1736 2.1736 3.4271 3.4271 4.4145 4.4145 4.9997 4.9997 5.6362 5.6362 6.7589 6.7589 8.9076 8.9076 9.3093 9.3093 10.0581 10.0581 k = 0.4205 0.2427-0.0000 ( 3850 PWs) bands (ev): -34.3808 -34.3808 -15.6750 -15.6750 -15.3133 -15.3133 -15.2827 -15.2827 -2.7164 -2.7164 -1.6911 -1.6911 1.0493 1.0493 2.1207 2.1207 3.4760 3.4760 4.3992 4.3992 4.9228 4.9228 5.6179 5.6179 6.7351 6.7351 8.9075 8.9075 9.2829 9.2829 10.1025 10.1025 k = 0.4318 0.2493-0.0000 ( 3842 PWs) bands (ev): -34.3807 -34.3807 -15.6753 -15.6753 -15.3138 -15.3138 -15.2829 -15.2829 -2.6615 -2.6615 -1.6984 -1.6984 1.0074 1.0074 2.0705 2.0705 3.5277 3.5277 4.3858 4.3858 4.8492 4.8492 5.6020 5.6020 6.7144 6.7144 8.9081 8.9081 9.2588 9.2588 10.1402 10.1402 k = 0.4432 0.2559-0.0000 ( 3834 PWs) bands (ev): -34.3807 -34.3807 -15.6756 -15.6756 -15.3143 -15.3143 -15.2830 -15.2830 -2.6110 -2.6110 -1.7082 -1.7082 0.9730 0.9730 2.0249 2.0249 3.5797 3.5797 4.3746 4.3746 4.7800 4.7800 5.5886 5.5886 6.6969 6.6969 8.9091 8.9091 9.2375 9.2375 10.1707 10.1707 k = 0.4545 0.2624-0.0000 ( 3838 PWs) bands (ev): -34.3806 -34.3806 -15.6759 -15.6759 -15.3147 -15.3147 -15.2831 -15.2831 -2.5662 -2.5662 -1.7194 -1.7194 0.9459 0.9459 1.9855 1.9855 3.6294 3.6294 4.3654 4.3654 4.7172 4.7172 5.5776 5.5776 6.6825 6.6825 8.9104 8.9104 9.2194 9.2194 10.1944 10.1944 k = 0.4659 0.2690-0.0000 ( 3846 PWs) bands (ev): -34.3806 -34.3806 -15.6762 -15.6762 -15.3150 -15.3150 -15.2833 -15.2833 -2.5287 -2.5287 -1.7307 -1.7307 0.9255 0.9255 1.9535 1.9535 3.6737 3.6737 4.3583 4.3583 4.6630 4.6630 5.5690 5.5690 6.6712 6.6712 8.9117 8.9117 9.2048 9.2048 10.2118 10.2118 k = 0.4773 0.2756-0.0000 ( 3838 PWs) bands (ev): -34.3806 -34.3806 -15.6763 -15.6763 -15.3151 -15.3151 -15.2833 -15.2833 -2.5002 -2.5002 -1.7405 -1.7405 0.9113 0.9113 1.9299 1.9299 3.7093 3.7093 4.3532 4.3532 4.6206 4.6206 5.5629 5.5629 6.6632 6.6632 8.9129 8.9129 9.1941 9.1941 10.2236 10.2236 k = 0.4886 0.2821-0.0000 ( 3834 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2833 -15.2833 -2.4823 -2.4823 -1.7471 -1.7471 0.9030 0.9030 1.9154 1.9154 3.7327 3.7327 4.3503 4.3503 4.5932 4.5932 5.5592 5.5592 6.6584 6.6584 8.9137 8.9137 9.1875 9.1875 10.2304 10.2304 k = 0.5000 0.2887-0.0000 ( 3834 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4762 -2.4762 -1.7495 -1.7495 0.9002 0.9002 1.9106 1.9106 3.7409 3.7409 4.3493 4.3493 4.5836 4.5836 5.5580 5.5580 6.6568 6.6568 8.9139 8.9139 9.1853 9.1853 10.2326 10.2326 k = 0.5000 0.2887-0.0000 ( 3834 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4762 -2.4762 -1.7495 -1.7495 0.9002 0.9002 1.9106 1.9106 3.7409 3.7409 4.3493 4.3493 4.5836 4.5836 5.5580 5.5580 6.6568 6.6568 8.9139 8.9139 9.1853 9.1853 10.2326 10.2326 k = 0.4936 0.2998-0.0000 ( 3830 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4751 -2.4751 -1.7492 -1.7492 0.9014 0.9014 1.9103 1.9103 3.7418 3.7418 4.3349 4.3349 4.5853 4.5853 5.5518 5.5518 6.6729 6.6729 8.9142 8.9142 9.1934 9.1934 10.2296 10.2296 k = 0.4872 0.3109-0.0000 ( 3840 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3152 -15.3152 -15.2836 -15.2836 -2.4721 -2.4721 -1.7484 -1.7484 0.9048 0.9048 1.9093 1.9093 3.7446 3.7446 4.2937 4.2937 4.5894 4.5894 5.5335 5.5335 6.7201 6.7201 8.9150 8.9150 9.2174 9.2174 10.2199 10.2199 k = 0.4808 0.3220-0.0000 ( 3838 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3151 -15.3151 -15.2838 -15.2838 -2.4672 -2.4672 -1.7471 -1.7471 0.9104 0.9104 1.9077 1.9077 3.7492 3.7492 4.2300 4.2300 4.5944 4.5944 5.5038 5.5038 6.7955 6.7955 8.9162 8.9162 9.2562 9.2562 10.2010 10.2010 k = 0.4744 0.3331-0.0000 ( 3844 PWs) bands (ev): -34.3805 -34.3805 -15.6765 -15.6765 -15.3150 -15.3150 -15.2841 -15.2841 -2.4602 -2.4602 -1.7454 -1.7454 0.9183 0.9183 1.9054 1.9054 3.7555 3.7555 4.1488 4.1488 4.5996 4.5996 5.4637 5.4637 6.8951 6.8951 8.9176 8.9176 9.3082 9.3082 10.1698 10.1698 k = 0.4679 0.3442-0.0000 ( 3844 PWs) bands (ev): -34.3805 -34.3805 -15.6765 -15.6765 -15.3148 -15.3148 -15.2845 -15.2845 -2.4512 -2.4512 -1.7432 -1.7432 0.9284 0.9284 1.9024 1.9024 3.7634 3.7634 4.0545 4.0545 4.6046 4.6046 5.4145 5.4145 7.0146 7.0146 8.9190 8.9190 9.3712 9.3712 10.1237 10.1237 k = 0.4615 0.3553-0.0000 ( 3852 PWs) bands (ev): -34.3805 -34.3805 -15.6766 -15.6766 -15.3146 -15.3146 -15.2850 -15.2850 -2.4403 -2.4403 -1.7408 -1.7408 0.9408 0.9408 1.8985 1.8985 3.7724 3.7724 3.9514 3.9514 4.6094 4.6094 5.3576 5.3576 7.1501 7.1501 8.9200 8.9200 9.4424 9.4424 10.0631 10.0631 k = 0.4551 0.3664-0.0000 ( 3856 PWs) bands (ev): -34.3805 -34.3805 -15.6766 -15.6766 -15.3143 -15.3143 -15.2856 -15.2856 -2.4275 -2.4275 -1.7381 -1.7381 0.9552 0.9552 1.8936 1.8936 3.7770 3.7770 3.8480 3.8480 4.6140 4.6140 5.2947 5.2947 7.2984 7.2984 8.9201 8.9201 9.5185 9.5185 9.9914 9.9914 k = 0.4487 0.3775-0.0000 ( 3856 PWs) bands (ev): -34.3805 -34.3805 -15.6767 -15.6767 -15.3140 -15.3140 -15.2862 -15.2862 -2.4128 -2.4128 -1.7353 -1.7353 0.9718 0.9718 1.8877 1.8877 3.7135 3.7135 3.8107 3.8107 4.6183 4.6183 5.2273 5.2273 7.4568 7.4568 8.9184 8.9184 9.5955 9.5955 9.9133 9.9133 k = 0.4423 0.3886-0.0000 ( 3856 PWs) bands (ev): -34.3804 -34.3804 -15.6768 -15.6768 -15.3137 -15.3137 -15.2869 -15.2869 -2.3962 -2.3962 -1.7326 -1.7326 0.9905 0.9905 1.8807 1.8807 3.6009 3.6009 3.8223 3.8223 4.6222 4.6222 5.1567 5.1567 7.6228 7.6228 8.9142 8.9142 9.6691 9.6691 9.8337 9.8337 k = 0.4359 0.3997-0.0000 ( 3862 PWs) bands (ev): -34.3804 -34.3804 -15.6769 -15.6769 -15.3133 -15.3133 -15.2877 -15.2877 -2.3779 -2.3779 -1.7300 -1.7300 1.0112 1.0112 1.8723 1.8723 3.4847 3.4847 3.8391 3.8391 4.6255 4.6255 5.0844 5.0844 7.7948 7.7948 8.9063 8.9063 9.7333 9.7333 9.7580 9.7580 k = 0.4295 0.4108-0.0000 ( 3856 PWs) bands (ev): -34.3804 -34.3804 -15.6769 -15.6769 -15.3128 -15.3128 -15.2885 -15.2885 -2.3577 -2.3577 -1.7278 -1.7278 1.0339 1.0339 1.8625 1.8625 3.3688 3.3688 3.8585 3.8585 4.6279 4.6279 5.0115 5.0115 7.9709 7.9709 8.8932 8.8932 9.6845 9.6845 9.7899 9.7899 k = 0.4231 0.4219-0.0000 ( 3856 PWs) bands (ev): -34.3803 -34.3803 -15.6770 -15.6770 -15.3124 -15.3124 -15.2894 -15.2894 -2.3358 -2.3358 -1.7262 -1.7262 1.0584 1.0584 1.8511 1.8511 3.2549 3.2549 3.8800 3.8800 4.6291 4.6291 4.9394 4.9394 8.1497 8.1497 8.8737 8.8737 9.6227 9.6227 9.8298 9.8298 k = 0.4167 0.4330-0.0000 ( 3846 PWs) bands (ev): -34.3803 -34.3803 -15.6771 -15.6771 -15.3119 -15.3119 -15.2903 -15.2903 -2.3123 -2.3123 -1.7253 -1.7253 1.0847 1.0847 1.8380 1.8380 3.1441 3.1441 3.9035 3.9035 4.6288 4.6288 4.8690 4.8690 8.3297 8.3297 8.8469 8.8469 9.5722 9.5722 9.8552 9.8552 k = 0.4103 0.4441-0.0000 ( 3846 PWs) bands (ev): -34.3803 -34.3803 -15.6772 -15.6772 -15.3113 -15.3113 -15.2912 -15.2912 -2.2871 -2.2871 -1.7255 -1.7255 1.1126 1.1126 1.8230 1.8230 3.0373 3.0373 3.9289 3.9289 4.6263 4.6263 4.8015 4.8015 8.5092 8.5092 8.8131 8.8131 9.5344 9.5344 9.8672 9.8672 k = 0.4038 0.4552-0.0000 ( 3850 PWs) bands (ev): -34.3802 -34.3802 -15.6773 -15.6773 -15.3108 -15.3108 -15.2922 -15.2922 -2.2605 -2.2605 -1.7269 -1.7269 1.1421 1.1421 1.8062 1.8062 2.9353 2.9353 3.9562 3.9562 4.6205 4.6205 4.7385 4.7385 8.6830 8.6830 8.7769 8.7769 9.5094 9.5094 9.8682 9.8682 k = 0.3974 0.4663-0.0000 ( 3838 PWs) bands (ev): -34.3802 -34.3802 -15.6773 -15.6773 -15.3102 -15.3102 -15.2932 -15.2932 -2.2324 -2.2324 -1.7299 -1.7299 1.1729 1.1729 1.7873 1.7873 2.8389 2.8389 3.9854 3.9854 4.6087 4.6087 4.6831 4.6831 8.7191 8.7191 8.8704 8.8704 9.4964 9.4964 9.8608 9.8608 k = 0.3910 0.4774-0.0000 ( 3838 PWs) bands (ev): -34.3802 -34.3802 -15.6774 -15.6774 -15.3096 -15.3096 -15.2942 -15.2942 -2.2031 -2.2031 -1.7346 -1.7346 1.2048 1.2048 1.7663 1.7663 2.7489 2.7489 4.0164 4.0164 4.5837 4.5837 4.6426 4.6426 8.6729 8.6729 9.0388 9.0388 9.4942 9.4942 9.8471 9.8471 k = 0.3846 0.4885-0.0000 ( 3842 PWs) bands (ev): -34.3802 -34.3802 -15.6775 -15.6775 -15.3089 -15.3089 -15.2953 -15.2953 -2.1725 -2.1725 -1.7415 -1.7415 1.2377 1.2377 1.7434 1.7434 2.6660 2.6660 4.0492 4.0492 4.5441 4.5441 4.6187 4.6187 8.6246 8.6246 9.2012 9.2012 9.5027 9.5027 9.8290 9.8290 k = 0.3782 0.4996-0.0000 ( 3850 PWs) bands (ev): -34.3801 -34.3801 -15.6776 -15.6776 -15.3083 -15.3083 -15.2963 -15.2963 -2.1408 -2.1408 -1.7508 -1.7508 1.2713 1.2713 1.7184 1.7184 2.5908 2.5908 4.0838 4.0838 4.5014 4.5014 4.5999 4.5999 8.5778 8.5778 9.3483 9.3483 9.5266 9.5266 9.8079 9.8079 k = 0.3718 0.5107-0.0000 ( 3858 PWs) bands (ev): -34.3801 -34.3801 -15.6777 -15.6777 -15.3076 -15.3076 -15.2973 -15.2973 -2.1082 -2.1082 -1.7627 -1.7627 1.3053 1.3053 1.6916 1.6916 2.5241 2.5241 4.1202 4.1202 4.4616 4.4616 4.5802 4.5802 8.5344 8.5344 9.4527 9.4527 9.5905 9.5905 9.7853 9.7853 k = 0.3654 0.5218-0.0000 ( 3854 PWs) bands (ev): -34.3801 -34.3801 -15.6778 -15.6778 -15.3069 -15.3069 -15.2983 -15.2983 -2.0748 -2.0748 -1.7775 -1.7775 1.3394 1.3394 1.6632 1.6632 2.4666 2.4666 4.1581 4.1581 4.4267 4.4267 4.5578 4.5578 8.4957 8.4957 9.5009 9.5009 9.7028 9.7028 9.7651 9.7651 k = 0.3590 0.5329-0.0000 ( 3856 PWs) bands (ev): -34.3801 -34.3801 -15.6779 -15.6779 -15.3062 -15.3062 -15.2993 -15.2993 -2.0407 -2.0407 -1.7955 -1.7955 1.3732 1.3732 1.6335 1.6335 2.4187 2.4187 4.1975 4.1975 4.3974 4.3974 4.5320 4.5320 8.4630 8.4630 9.5305 9.5305 9.7309 9.7309 9.8412 9.8412 k = 0.3526 0.5440-0.0000 ( 3856 PWs) bands (ev): -34.3801 -34.3801 -15.6779 -15.6779 -15.3055 -15.3055 -15.3002 -15.3002 -2.0063 -2.0063 -1.8169 -1.8169 1.4065 1.4065 1.6028 1.6028 2.3811 2.3811 4.2379 4.2379 4.3746 4.3746 4.5025 4.5025 8.4369 8.4369 9.5568 9.5568 9.7073 9.7073 9.9653 9.9653 k = 0.3462 0.5551-0.0000 ( 3852 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3048 -15.3048 -15.3010 -15.3010 -1.9716 -1.9716 -1.8418 -1.8418 1.4388 1.4388 1.5717 1.5717 2.3542 2.3542 4.2773 4.2773 4.3598 4.3598 4.4693 4.4693 8.4179 8.4179 9.5824 9.5824 9.6824 9.6824 10.0838 10.0838 k = 0.3397 0.5662-0.0000 ( 3846 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3041 -15.3041 -15.3017 -15.3017 -1.9370 -1.9370 -1.8703 -1.8703 1.4690 1.4690 1.5418 1.5418 2.3381 2.3381 4.3074 4.3074 4.3612 4.3612 4.4327 4.4327 8.4064 8.4064 9.6079 9.6079 9.6575 9.6575 10.1931 10.1931 k = 0.3333 0.5774-0.0000 ( 3852 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.9033 -1.9033 -1.9020 -1.9020 1.4877 1.4877 1.5231 1.5231 2.3328 2.3328 4.3150 4.3150 4.3849 4.3849 4.3996 4.3996 8.4025 8.4025 9.6326 9.6326 9.6330 9.6330 10.2623 10.2624 k = 0.3333 0.5774-0.0000 ( 3852 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.9033 -1.9033 -1.9020 -1.9020 1.4877 1.4877 1.5231 1.5231 2.3328 2.3328 4.3150 4.3150 4.3849 4.3849 4.3996 4.3996 8.4025 8.4025 9.6326 9.6326 9.6330 9.6330 10.2623 10.2623 k = 0.3268 0.5660-0.0000 ( 3842 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3041 -15.3041 -15.3017 -15.3017 -1.9394 -1.9394 -1.8681 -1.8681 1.4691 1.4691 1.5421 1.5421 2.3381 2.3381 4.3101 4.3101 4.3530 4.3530 4.4383 4.4383 8.4065 8.4065 9.6080 9.6080 9.6571 9.6571 10.2285 10.2286 k = 0.3203 0.5547-0.0000 ( 3846 PWs) bands (ev): -34.3800 -34.3800 -15.6779 -15.6779 -15.3047 -15.3047 -15.3011 -15.3011 -1.9799 -1.9799 -1.8346 -1.8346 1.4409 1.4409 1.5722 1.5722 2.3538 2.3538 4.2816 4.2816 4.3370 4.3370 4.4881 4.4881 8.4184 8.4184 9.5836 9.5836 9.6793 9.6793 10.1650 10.1651 k = 0.3137 0.5434-0.0000 ( 3858 PWs) bands (ev): -34.3801 -34.3801 -15.6779 -15.6779 -15.3053 -15.3053 -15.3003 -15.3003 -2.0242 -2.0242 -1.8022 -1.8022 1.4135 1.4135 1.6045 1.6045 2.3788 2.3788 4.2333 4.2333 4.3418 4.3418 4.5408 4.5408 8.4380 8.4380 9.5595 9.5595 9.6976 9.6976 10.0968 10.0968 k = 0.3072 0.5321-0.0000 ( 3866 PWs) bands (ev): -34.3801 -34.3801 -15.6778 -15.6778 -15.3059 -15.3059 -15.2995 -15.2995 -2.0719 -2.0719 -1.7714 -1.7714 1.3884 1.3884 1.6387 1.6387 2.4123 2.4123 4.1789 4.1789 4.3542 4.3542 4.5957 4.5957 8.4650 8.4650 9.5358 9.5358 9.7094 9.7094 10.0322 10.0322 k = 0.3007 0.5207-0.0000 ( 3862 PWs) bands (ev): -34.3801 -34.3801 -15.6777 -15.6777 -15.3064 -15.3064 -15.2987 -15.2987 -2.1230 -2.1230 -1.7425 -1.7425 1.3664 1.3664 1.6752 1.6752 2.4532 2.4532 4.1215 4.1215 4.3719 4.3719 4.6525 4.6525 8.4990 8.4990 9.5122 9.5122 9.7096 9.7096 9.9772 9.9772 k = 0.2941 0.5094-0.0000 ( 3866 PWs) bands (ev): -34.3801 -34.3801 -15.6776 -15.6776 -15.3069 -15.3069 -15.2978 -15.2978 -2.1771 -2.1771 -1.7160 -1.7160 1.3485 1.3485 1.7145 1.7145 2.5003 2.5003 4.0621 4.0621 4.3942 4.3942 4.7110 4.7110 8.5396 8.5396 9.4886 9.4886 9.6913 9.6913 9.9385 9.9385 k = 0.2876 0.4981-0.0000 ( 3854 PWs) bands (ev): -34.3802 -34.3802 -15.6774 -15.6774 -15.3072 -15.3072 -15.2969 -15.2969 -2.2340 -2.2340 -1.6920 -1.6920 1.3351 1.3351 1.7570 1.7570 2.5527 2.5527 4.0015 4.0015 4.4208 4.4208 4.7713 4.7713 8.5864 8.5864 9.4648 9.4648 9.6517 9.6517 9.9192 9.9192 k = 0.2810 0.4868-0.0000 ( 3842 PWs) bands (ev): -34.3802 -34.3802 -15.6771 -15.6771 -15.3075 -15.3075 -15.2960 -15.2960 -2.2933 -2.2933 -1.6711 -1.6711 1.3270 1.3270 1.8029 1.8029 2.6094 2.6094 3.9405 3.9405 4.4514 4.4514 4.8333 4.8333 8.6389 8.6389 9.4407 9.4407 9.5958 9.5958 9.9142 9.9142 k = 0.2745 0.4755-0.0000 ( 3846 PWs) bands (ev): -34.3803 -34.3803 -15.6769 -15.6769 -15.3077 -15.3077 -15.2951 -15.2951 -2.3548 -2.3548 -1.6534 -1.6534 1.3246 1.3246 1.8524 1.8524 2.6693 2.6693 3.8801 3.8801 4.4858 4.4858 4.8968 4.8968 8.6963 8.6963 9.4161 9.4161 9.5308 9.5308 9.9160 9.9160 k = 0.2680 0.4641-0.0000 ( 3850 PWs) bands (ev): -34.3803 -34.3803 -15.6766 -15.6766 -15.3079 -15.3079 -15.2942 -15.2942 -2.4180 -2.4180 -1.6393 -1.6393 1.3285 1.3285 1.9052 1.9052 2.7315 2.7315 3.8214 3.8214 4.5236 4.5236 4.9618 4.9618 8.7582 8.7582 9.3906 9.3906 9.4616 9.4616 9.9201 9.9201 k = 0.2614 0.4528-0.0000 ( 3846 PWs) bands (ev): -34.3804 -34.3804 -15.6762 -15.6762 -15.3080 -15.3080 -15.2933 -15.2933 -2.4827 -2.4827 -1.6289 -1.6289 1.3391 1.3391 1.9611 1.9611 2.7947 2.7947 3.7658 3.7658 4.5648 4.5648 5.0282 5.0282 8.8237 8.8237 9.3638 9.3638 9.3912 9.3912 9.9238 9.9238 k = 0.2549 0.4415-0.0000 ( 3849 PWs) bands (ev): -34.3805 -34.3805 -15.6759 -15.6759 -15.3080 -15.3080 -15.2924 -15.2924 -2.5486 -2.5486 -1.6223 -1.6223 1.3567 1.3567 2.0197 2.0197 2.8576 2.8576 3.7152 3.7152 4.6091 4.6091 5.0960 5.0960 8.8920 8.8920 9.3181 9.3181 9.3385 9.3385 9.9255 9.9255 k = 0.2484 0.4302-0.0000 ( 3843 PWs) bands (ev): -34.3806 -34.3806 -15.6754 -15.6754 -15.3079 -15.3079 -15.2915 -15.2915 -2.6154 -2.6154 -1.6197 -1.6197 1.3814 1.3814 2.0802 2.0802 2.9182 2.9182 3.6720 3.6720 4.6564 4.6564 5.1651 5.1651 8.9615 8.9615 9.2493 9.2493 9.3093 9.3093 9.9240 9.9241 k = 0.2418 0.4189-0.0000 ( 3845 PWs) bands (ev): -34.3807 -34.3807 -15.6750 -15.6750 -15.3078 -15.3078 -15.2906 -15.2906 -2.6827 -2.6827 -1.6211 -1.6211 1.4136 1.4136 2.1416 2.1416 2.9743 2.9743 3.6395 3.6395 4.7065 4.7065 5.2354 5.2354 9.0285 9.0285 9.1846 9.1846 9.2795 9.2795 9.9168 9.9169 k = 0.2353 0.4075-0.0000 ( 3837 PWs) bands (ev): -34.3808 -34.3808 -15.6745 -15.6745 -15.3076 -15.3076 -15.2896 -15.2896 -2.7503 -2.7503 -1.6262 -1.6262 1.4531 1.4531 2.2024 2.2024 3.0233 3.0233 3.6216 3.6216 4.7592 4.7592 5.3068 5.3068 9.0662 9.0662 9.1506 9.1506 9.2487 9.2487 9.9022 9.9022 k = 0.2288 0.3962-0.0000 ( 3845 PWs) bands (ev): -34.3809 -34.3809 -15.6740 -15.6740 -15.3074 -15.3074 -15.2887 -15.2887 -2.8180 -2.8180 -1.6350 -1.6350 1.5000 1.5000 2.2606 2.2606 3.0634 3.0634 3.6221 3.6221 4.8145 4.8145 5.3792 5.3792 9.0244 9.0244 9.1951 9.1951 9.2182 9.2182 9.8839 9.8839 k = 0.2222 0.3849-0.0000 ( 3841 PWs) bands (ev): -34.3810 -34.3810 -15.6734 -15.6734 -15.3071 -15.3071 -15.2877 -15.2877 -2.8855 -2.8855 -1.6472 -1.6472 1.5541 1.5541 2.3134 2.3134 3.0952 3.0952 3.6429 3.6429 4.8721 4.8721 5.4526 5.4526 8.9633 8.9633 9.1825 9.1825 9.2621 9.2621 9.8644 9.8644 k = 0.2157 0.3736-0.0000 ( 3841 PWs) bands (ev): -34.3811 -34.3811 -15.6729 -15.6729 -15.3067 -15.3067 -15.2867 -15.2867 -2.9526 -2.9526 -1.6626 -1.6626 1.6152 1.6152 2.3575 2.3575 3.1230 3.1230 3.6828 3.6828 4.9320 4.9320 5.5267 5.5267 8.9014 8.9014 9.1487 9.1487 9.3245 9.3245 9.8441 9.8441 k = 0.2092 0.3623-0.0000 ( 3853 PWs) bands (ev): -34.3812 -34.3812 -15.6723 -15.6723 -15.3064 -15.3064 -15.2857 -15.2857 -3.0191 -3.0191 -1.6808 -1.6808 1.6832 1.6832 2.3894 2.3894 3.1537 3.1537 3.7384 3.7384 4.9940 4.9940 5.6014 5.6014 8.8408 8.8408 9.1140 9.1140 9.3808 9.3808 9.8229 9.8230 k = 0.2026 0.3509-0.0000 ( 3853 PWs) bands (ev): -34.3814 -34.3814 -15.6716 -15.6716 -15.3059 -15.3059 -15.2847 -15.2847 -3.0848 -3.0848 -1.7016 -1.7016 1.7578 1.7578 2.4063 2.4063 3.1938 3.1938 3.8057 3.8057 5.0580 5.0580 5.6767 5.6767 8.7825 8.7825 9.0787 9.0787 9.4277 9.4277 9.8008 9.8008 k = 0.1961 0.3396-0.0000 ( 3857 PWs) bands (ev): -34.3815 -34.3815 -15.6710 -15.6710 -15.3055 -15.3055 -15.2837 -15.2837 -3.1496 -3.1496 -1.7246 -1.7246 1.8386 1.8386 2.4076 2.4076 3.2471 3.2471 3.8812 3.8812 5.1239 5.1239 5.7522 5.7522 8.7266 8.7266 9.0431 9.0431 9.4628 9.4628 9.7774 9.7774 k = 0.1895 0.3283-0.0000 ( 3859 PWs) bands (ev): -34.3816 -34.3816 -15.6703 -15.6703 -15.3050 -15.3050 -15.2827 -15.2827 -3.2133 -3.2133 -1.7495 -1.7495 1.9254 1.9254 2.3947 2.3947 3.3147 3.3147 3.9626 3.9626 5.1916 5.1916 5.8280 5.8280 8.6735 8.6735 9.0075 9.0075 9.4848 9.4848 9.7526 9.7526 k = 0.1830 0.3170-0.0000 ( 3867 PWs) bands (ev): -34.3818 -34.3818 -15.6696 -15.6696 -15.3045 -15.3045 -15.2816 -15.2816 -3.2758 -3.2758 -1.7759 -1.7759 2.0179 2.0179 2.3703 2.3703 3.3952 3.3952 4.0480 4.0480 5.2610 5.2610 5.9036 5.9036 8.6234 8.6234 8.9720 8.9720 9.4940 9.4940 9.7263 9.7263 k = 0.1765 0.3057-0.0000 ( 3867 PWs) bands (ev): -34.3819 -34.3819 -15.6689 -15.6689 -15.3039 -15.3039 -15.2805 -15.2805 -3.3368 -3.3368 -1.8036 -1.8036 2.1154 2.1154 2.3375 2.3375 3.4865 3.4865 4.1363 4.1363 5.3320 5.3320 5.9790 5.9790 8.5764 8.5764 8.9368 8.9368 9.4921 9.4921 9.6985 9.6985 k = 0.1699 0.2943-0.0000 ( 3863 PWs) bands (ev): -34.3821 -34.3821 -15.6681 -15.6681 -15.3034 -15.3034 -15.2793 -15.2793 -3.3965 -3.3965 -1.8322 -1.8322 2.2163 2.2163 2.3006 2.3006 3.5869 3.5869 4.2265 4.2265 5.4045 5.4045 6.0539 6.0539 8.5327 8.5327 8.9022 8.9022 9.4813 9.4813 9.6693 9.6693 k = 0.1634 0.2830-0.0000 ( 3861 PWs) bands (ev): -34.3822 -34.3822 -15.6674 -15.6674 -15.3028 -15.3028 -15.2782 -15.2782 -3.4545 -3.4545 -1.8614 -1.8614 2.2498 2.2498 2.3320 2.3320 3.6943 3.6943 4.3182 4.3182 5.4783 5.4783 6.1280 6.1280 8.4924 8.4924 8.8682 8.8682 9.4638 9.4638 9.6386 9.6386 k = 0.1569 0.2717-0.0000 ( 3861 PWs) bands (ev): -34.3824 -34.3824 -15.6667 -15.6667 -15.3022 -15.3022 -15.2770 -15.2770 -3.5108 -3.5108 -1.8910 -1.8910 2.2066 2.2066 2.4422 2.4422 3.8076 3.8076 4.4107 4.4107 5.5535 5.5535 6.2011 6.2011 8.4557 8.4557 8.8348 8.8348 9.4414 9.4414 9.6066 9.6066 k = 0.1503 0.2604-0.0000 ( 3857 PWs) bands (ev): -34.3825 -34.3825 -15.6659 -15.6659 -15.3017 -15.3017 -15.2758 -15.2758 -3.5654 -3.5654 -1.9208 -1.9208 2.1601 2.1601 2.5588 2.5588 3.9254 3.9254 4.5039 4.5039 5.6297 5.6297 6.2728 6.2728 8.4226 8.4226 8.8022 8.8022 9.4157 9.4157 9.5736 9.5736 k = 0.1438 0.2491-0.0000 ( 3865 PWs) bands (ev): -34.3827 -34.3827 -15.6652 -15.6652 -15.3012 -15.3012 -15.2745 -15.2745 -3.6181 -3.6181 -1.9505 -1.9505 2.1128 2.1128 2.6798 2.6798 4.0467 4.0467 4.5975 4.5975 5.7070 5.7070 6.3428 6.3428 8.3932 8.3932 8.7700 8.7700 9.3876 9.3876 9.5398 9.5398 k = 0.1373 0.2377-0.0000 ( 3865 PWs) bands (ev): -34.3829 -34.3829 -15.6645 -15.6645 -15.3007 -15.3007 -15.2733 -15.2733 -3.6689 -3.6689 -1.9800 -1.9800 2.0656 2.0656 2.8048 2.8048 4.1704 4.1704 4.6917 4.6917 5.7852 5.7852 6.4108 6.4108 8.3675 8.3675 8.7382 8.7382 9.3581 9.3581 9.5056 9.5056 k = 0.1307 0.2264-0.0000 ( 3859 PWs) bands (ev): -34.3830 -34.3830 -15.6637 -15.6637 -15.3002 -15.3002 -15.2720 -15.2720 -3.7177 -3.7177 -2.0090 -2.0090 2.0190 2.0190 2.9335 2.9335 4.2953 4.2953 4.7866 4.7866 5.8642 5.8642 6.4764 6.4764 8.3454 8.3454 8.7061 8.7061 9.3280 9.3280 9.4715 9.4715 k = 0.1242 0.2151-0.0000 ( 3861 PWs) bands (ev): -34.3832 -34.3832 -15.6630 -15.6630 -15.2997 -15.2997 -15.2708 -15.2708 -3.7645 -3.7645 -2.0373 -2.0373 1.9734 1.9734 3.0657 3.0657 4.4201 4.4201 4.8830 4.8830 5.9438 5.9438 6.5394 6.5394 8.3269 8.3269 8.6731 8.6731 9.2979 9.2979 9.4381 9.4381 k = 0.1176 0.2038-0.0000 ( 3865 PWs) bands (ev): -34.3833 -34.3833 -15.6623 -15.6623 -15.2992 -15.2992 -15.2695 -15.2695 -3.8091 -3.8091 -2.0650 -2.0650 1.9291 1.9291 3.2010 3.2010 4.5429 4.5429 4.9817 4.9817 6.0238 6.0238 6.5992 6.5992 8.3119 8.3119 8.6383 8.6383 9.2689 9.2689 9.4061 9.4063 k = 0.1111 0.1925-0.0000 ( 3859 PWs) bands (ev): -34.3835 -34.3835 -15.6617 -15.6617 -15.2988 -15.2988 -15.2683 -15.2683 -3.8516 -3.8516 -2.0917 -2.0917 1.8863 1.8863 3.3393 3.3393 4.6616 4.6616 5.0844 5.0844 6.1040 6.1040 6.6557 6.6557 8.3000 8.3000 8.6006 8.6006 9.2415 9.2415 9.3766 9.3768 k = 0.1046 0.1811-0.0000 ( 3859 PWs) bands (ev): -34.3836 -34.3836 -15.6610 -15.6610 -15.2984 -15.2984 -15.2670 -15.2670 -3.8918 -3.8918 -2.1174 -2.1174 1.8453 1.8453 3.4803 3.4803 4.7737 4.7737 5.1928 5.1928 6.1841 6.1841 6.7084 6.7084 8.2909 8.2909 8.5586 8.5586 9.2164 9.2164 9.3505 9.3508 k = 0.0980 0.1698-0.0000 ( 3865 PWs) bands (ev): -34.3837 -34.3837 -15.6604 -15.6604 -15.2980 -15.2980 -15.2658 -15.2658 -3.9298 -3.9298 -2.1421 -2.1421 1.8063 1.8063 3.6237 3.6237 4.8771 4.8771 5.3084 5.3084 6.2640 6.2640 6.7572 6.7572 8.2842 8.2842 8.5107 8.5107 9.1940 9.1940 9.3288 9.3290 k = 0.0915 0.1585-0.0000 ( 3867 PWs) bands (ev): -34.3839 -34.3839 -15.6598 -15.6598 -15.2977 -15.2977 -15.2646 -15.2646 -3.9656 -3.9656 -2.1655 -2.1655 1.7692 1.7692 3.7692 3.7692 4.9704 4.9704 5.4320 5.4320 6.3432 6.3432 6.8018 6.8018 8.2794 8.2794 8.4557 8.4557 9.1744 9.1744 9.3124 9.3125 k = 0.0850 0.1472-0.0000 ( 3867 PWs) bands (ev): -34.3840 -34.3840 -15.6593 -15.6593 -15.2974 -15.2974 -15.2634 -15.2634 -3.9990 -3.9990 -2.1876 -2.1876 1.7344 1.7344 3.9166 3.9166 5.0532 5.0532 5.5633 5.5633 6.4214 6.4214 6.8420 6.8420 8.2760 8.2760 8.3924 8.3924 9.1574 9.1574 9.2997 9.2999 k = 0.0784 0.1358-0.0000 ( 3871 PWs) bands (ev): -34.3841 -34.3841 -15.6588 -15.6588 -15.2971 -15.2971 -15.2623 -15.2623 -4.0300 -4.0300 -2.2083 -2.2083 1.7018 1.7018 4.0653 4.0653 5.1262 5.1262 5.7011 5.7011 6.4980 6.4980 6.8776 6.8776 8.2734 8.2734 8.3206 8.3206 9.1424 9.1424 9.2921 9.2921 k = 0.0719 0.1245-0.0000 ( 3871 PWs) bands (ev): -34.3842 -34.3842 -15.6583 -15.6583 -15.2968 -15.2968 -15.2613 -15.2613 -4.0587 -4.0587 -2.2276 -2.2276 1.6715 1.6715 4.2149 4.2149 5.1903 5.1903 5.8438 5.8438 6.5723 6.5723 6.9088 6.9088 8.2387 8.2387 8.2726 8.2726 9.1288 9.1288 9.2918 9.2918 k = 0.0654 0.1132-0.0000 ( 3867 PWs) bands (ev): -34.3843 -34.3843 -15.6578 -15.6578 -15.2966 -15.2966 -15.2603 -15.2603 -4.0849 -4.0849 -2.2454 -2.2454 1.6437 1.6437 4.3648 4.3648 5.2464 5.2464 5.9896 5.9896 6.6433 6.6433 6.9355 6.9355 8.1510 8.1510 8.2703 8.2703 9.1159 9.1159 9.2995 9.2995 k = 0.0588 0.1019-0.0000 ( 3867 PWs) bands (ev): -34.3844 -34.3844 -15.6574 -15.6574 -15.2964 -15.2964 -15.2593 -15.2593 -4.1087 -4.1087 -2.2616 -2.2616 1.6184 1.6184 4.5142 4.5142 5.2954 5.2954 6.1368 6.1368 6.7097 6.7097 6.9581 6.9581 8.0571 8.0571 8.2682 8.2682 9.1035 9.1035 9.3150 9.3152 k = 0.0523 0.0906-0.0000 ( 3875 PWs) bands (ev): -34.3845 -34.3845 -15.6571 -15.6571 -15.2962 -15.2962 -15.2585 -15.2585 -4.1301 -4.1301 -2.2763 -2.2763 1.5956 1.5956 4.6622 4.6622 5.3380 5.3380 6.2832 6.2832 6.7692 6.7692 6.9776 6.9776 7.9603 7.9603 8.2659 8.2659 9.0918 9.0918 9.3363 9.3368 k = 0.0458 0.0792-0.0000 ( 3871 PWs) bands (ev): -34.3846 -34.3846 -15.6567 -15.6567 -15.2960 -15.2960 -15.2577 -15.2577 -4.1490 -4.1490 -2.2893 -2.2893 1.5754 1.5754 4.8073 4.8073 5.3747 5.3747 6.4263 6.4263 6.8185 6.8185 6.9962 6.9962 7.8641 7.8641 8.2633 8.2633 9.0808 9.0808 9.3227 9.3228 k = 0.0392 0.0679-0.0000 ( 3861 PWs) bands (ev): -34.3846 -34.3846 -15.6564 -15.6564 -15.2958 -15.2958 -15.2570 -15.2570 -4.1654 -4.1654 -2.3007 -2.3007 1.5578 1.5578 4.9478 4.9478 5.4062 5.4062 6.5620 6.5620 6.8531 6.8531 7.0176 7.0176 7.7732 7.7732 8.2605 8.2605 9.0708 9.0708 9.2631 9.2631 k = 0.0327 0.0566-0.0000 ( 3857 PWs) bands (ev): -34.3847 -34.3847 -15.6562 -15.6562 -15.2957 -15.2957 -15.2564 -15.2564 -4.1793 -4.1793 -2.3103 -2.3103 1.5428 1.5428 5.0807 5.0807 5.4331 5.4331 6.6816 6.6816 6.8733 6.8733 7.0448 7.0448 7.6922 7.6922 8.2576 8.2576 9.0620 9.0620 9.2007 9.2007 k = 0.0261 0.0453-0.0000 ( 3857 PWs) bands (ev): -34.3847 -34.3847 -15.6560 -15.6560 -15.2956 -15.2956 -15.2559 -15.2559 -4.1907 -4.1907 -2.3182 -2.3182 1.5306 1.5306 5.2021 5.2021 5.4563 5.4563 6.7603 6.7603 6.8997 6.8997 7.0771 7.0771 7.6258 7.6258 8.2549 8.2549 9.0545 9.0545 9.1455 9.1455 k = 0.0196 0.0340-0.0000 ( 3861 PWs) bands (ev): -34.3848 -34.3848 -15.6558 -15.6558 -15.2955 -15.2955 -15.2556 -15.2556 -4.1996 -4.1996 -2.3244 -2.3244 1.5210 1.5210 5.3055 5.3055 5.4774 5.4774 6.7723 6.7723 6.9567 6.9567 7.1127 7.1127 7.5766 7.5766 8.2524 8.2524 9.0481 9.0481 9.1005 9.1005 k = 0.0131 0.0226-0.0000 ( 3861 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2955 -15.2955 -15.2553 -15.2553 -4.2059 -4.2059 -2.3288 -2.3288 1.5142 1.5142 5.3813 5.3813 5.4997 5.4997 6.7524 6.7524 7.0108 7.0108 7.1497 7.1497 7.5445 7.5445 8.2504 8.2504 9.0420 9.0420 9.0681 9.0681 k = 0.0065 0.0113-0.0000 ( 3865 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2955 -15.2955 -15.2552 -15.2552 -4.2097 -4.2097 -2.3315 -2.3315 1.5101 1.5101 5.4221 5.4221 5.5226 5.5226 6.7311 6.7311 7.0417 7.0417 7.1806 7.1806 7.5271 7.5271 8.2491 8.2491 9.0339 9.0339 9.0511 9.0511 k = 0.0000 0.0000 0.0000 ( 3875 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2955 -15.2955 -15.2551 -15.2551 -4.2110 -4.2110 -2.3324 -2.3324 1.5087 1.5087 5.4335 5.4335 5.5334 5.5334 6.7224 6.7224 7.0511 7.0511 7.1927 7.1927 7.5218 7.5218 8.2486 8.2486 9.0283 9.0283 9.0461 9.0461 k = 0.0000 0.0000 0.0000 ( 3875 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2955 -15.2955 -15.2551 -15.2551 -4.2110 -4.2110 -2.3324 -2.3324 1.5087 1.5087 5.4335 5.4335 5.5334 5.5334 6.7224 6.7224 7.0511 7.0511 7.1927 7.1927 7.5218 7.5218 8.2486 8.2486 9.0283 9.0283 9.0461 9.0461 k = 0.0000 0.0000 0.0132 ( 3875 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2955 -15.2955 -15.2551 -15.2551 -4.2101 -4.2101 -2.3349 -2.3349 1.5138 1.5138 5.4346 5.4346 5.5344 5.5344 6.7138 6.7138 7.0476 7.0476 7.1886 7.1886 7.4963 7.4963 8.2785 8.2785 9.0307 9.0308 9.0488 9.0489 k = 0.0000 0.0000 0.0264 ( 3869 PWs) bands (ev): -34.3848 -34.3848 -15.6556 -15.6556 -15.2955 -15.2955 -15.2551 -15.2551 -4.2076 -4.2076 -2.3423 -2.3423 1.5290 1.5290 5.4376 5.4376 5.5375 5.5375 6.6870 6.6870 7.0371 7.0371 7.1764 7.1764 7.4334 7.4334 8.3548 8.3548 9.0377 9.0377 9.0563 9.0564 k = 0.0000 0.0000 0.0397 ( 3869 PWs) bands (ev): -34.3848 -34.3848 -15.6556 -15.6556 -15.2955 -15.2955 -15.2551 -15.2551 -4.2034 -4.2034 -2.3545 -2.3545 1.5542 1.5542 5.4427 5.4427 5.5427 5.5427 6.6390 6.6390 7.0197 7.0197 7.1566 7.1566 7.3575 7.3575 8.4531 8.4531 9.0473 9.0473 9.0665 9.0665 k = 0.0000 0.0000 0.0529 ( 3863 PWs) bands (ev): -34.3848 -34.3848 -15.6556 -15.6556 -15.2955 -15.2955 -15.2551 -15.2551 -4.1977 -4.1977 -2.3712 -2.3712 1.5890 1.5890 5.4499 5.4499 5.5499 5.5499 6.5672 6.5672 6.9956 6.9956 7.1299 7.1299 7.2873 7.2873 8.5528 8.5528 9.0564 9.0564 9.0758 9.0758 k = 0.0000 0.0000 0.0661 ( 3857 PWs) bands (ev): -34.3848 -34.3848 -15.6556 -15.6556 -15.2955 -15.2955 -15.2551 -15.2551 -4.1903 -4.1903 -2.3919 -2.3919 1.6331 1.6331 5.4590 5.4590 5.5592 5.5592 6.4710 6.4710 6.9650 6.9650 7.0972 7.0972 7.2321 7.2321 8.6387 8.6387 9.0611 9.0611 9.0800 9.0800 k = 0.0000 0.0000 0.0793 ( 3857 PWs) bands (ev): -34.3848 -34.3848 -15.6556 -15.6556 -15.2955 -15.2955 -15.2551 -15.2551 -4.1815 -4.1815 -2.4163 -2.4163 1.6860 1.6860 5.4701 5.4701 5.5703 5.5703 6.3535 6.3535 6.9287 6.9287 7.0594 7.0594 7.1934 7.1934 8.7016 8.7016 9.0580 9.0580 9.0759 9.0759 k = 0.0000 0.0000 0.0926 ( 3857 PWs) bands (ev): -34.3848 -34.3848 -15.6556 -15.6556 -15.2955 -15.2955 -15.2551 -15.2551 -4.1714 -4.1714 -2.4438 -2.4438 1.7471 1.7471 5.4830 5.4830 5.5834 5.5834 6.2201 6.2201 6.8879 6.8879 7.0175 7.0175 7.1686 7.1686 8.7413 8.7413 9.0465 9.0465 9.0628 9.0628 k = 0.0000 0.0000 0.1058 ( 3857 PWs) bands (ev): -34.3848 -34.3848 -15.6556 -15.6556 -15.2955 -15.2955 -15.2551 -15.2551 -4.1600 -4.1600 -2.4738 -2.4738 1.8159 1.8159 5.4977 5.4977 5.5984 5.5984 6.0757 6.0757 6.8438 6.8438 6.9723 6.9723 7.1538 7.1538 8.7629 8.7629 9.0280 9.0280 9.0428 9.0428 k = 0.0000 0.0000 0.1190 ( 3857 PWs) bands (ev): -34.3848 -34.3848 -15.6556 -15.6556 -15.2955 -15.2955 -15.2551 -15.2551 -4.1475 -4.1475 -2.5058 -2.5058 1.8917 1.8917 5.5142 5.5142 5.6150 5.6150 5.9244 5.9244 6.7975 6.7975 6.9249 6.9249 7.1459 7.1459 8.7724 8.7724 9.0050 9.0050 9.0186 9.0186 k = 0.0000 0.0000 0.1322 ( 3869 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2955 -15.2955 -15.2551 -15.2551 -4.1341 -4.1341 -2.5392 -2.5392 1.9738 1.9738 5.5323 5.5323 5.6334 5.6334 5.7695 5.7695 6.7498 6.7498 6.8759 6.8759 7.1427 7.1427 8.7742 8.7742 8.9797 8.9797 8.9923 8.9923 k = 0.0000 0.0000 0.1455 ( 3881 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2956 -15.2956 -15.2551 -15.2551 -4.1199 -4.1199 -2.5732 -2.5732 2.0613 2.0613 5.5517 5.5517 5.6132 5.6132 5.6531 5.6531 6.7015 6.7015 6.8262 6.8262 7.1426 7.1426 8.7710 8.7710 8.9538 8.9538 8.9656 8.9656 k = 0.0000 0.0000 0.1587 ( 3881 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2956 -15.2956 -15.2551 -15.2551 -4.1053 -4.1053 -2.6074 -2.6074 2.1535 2.1535 5.4567 5.4567 5.5728 5.5728 5.6742 5.6742 6.6531 6.6531 6.7764 6.7764 7.1448 7.1448 8.7646 8.7646 8.9285 8.9285 8.9397 8.9397 k = 0.0000 0.0000 0.1719 ( 3881 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2956 -15.2956 -15.2551 -15.2551 -4.0905 -4.0905 -2.6409 -2.6409 2.2494 2.2494 5.3024 5.3024 5.5945 5.5945 5.6963 5.6963 6.6053 6.6053 6.7272 6.7272 7.1484 7.1484 8.7562 8.7562 8.9044 8.9044 8.9151 8.9151 k = 0.0000 0.0000 0.1851 ( 3875 PWs) bands (ev): -34.3848 -34.3848 -15.6557 -15.6557 -15.2956 -15.2956 -15.2551 -15.2551 -4.0758 -4.0758 -2.6733 -2.6733 2.3479 2.3479 5.1514 5.1514 5.6171 5.6171 5.7192 5.7192 6.5587 6.5587 6.6793 6.6793 7.1529 7.1529 8.7466 8.7466 8.8821 8.8821 8.8925 8.8925 k = 0.0000 0.0000 0.1984 ( 3887 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2956 -15.2956 -15.2551 -15.2551 -4.0615 -4.0615 -2.7038 -2.7038 2.4475 2.4475 5.0053 5.0053 5.6400 5.6400 5.7424 5.7424 6.5141 6.5141 6.6334 6.6334 7.1578 7.1578 8.7367 8.7367 8.8620 8.8620 8.8721 8.8721 k = 0.0000 0.0000 0.2116 ( 3888 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2957 -15.2957 -15.2551 -15.2551 -4.0480 -4.0480 -2.7319 -2.7319 2.5465 2.5465 4.8660 4.8660 5.6627 5.6627 5.7654 5.7654 6.4721 6.4721 6.5902 6.5902 7.1628 7.1628 8.7269 8.7269 8.8442 8.8442 8.8540 8.8540 k = 0.0000 0.0000 0.2248 ( 3900 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2957 -15.2957 -15.2552 -15.2552 -4.0357 -4.0357 -2.7569 -2.7569 2.6425 2.6425 4.7359 4.7359 5.6845 5.6845 5.7876 5.7876 6.4336 6.4336 6.5507 6.5507 7.1675 7.1675 8.7178 8.7178 8.8289 8.8289 8.8386 8.8386 k = 0.0000 0.0000 0.2380 ( 3906 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2957 -15.2957 -15.2552 -15.2552 -4.0250 -4.0250 -2.7783 -2.7783 2.7323 2.7323 4.6181 4.6181 5.7046 5.7046 5.8080 5.8080 6.3997 6.3997 6.5159 6.5159 7.1718 7.1718 8.7098 8.7098 8.8163 8.8163 8.8258 8.8258 k = 0.0000 0.0000 0.2513 ( 3906 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2957 -15.2957 -15.2552 -15.2552 -4.0161 -4.0161 -2.7956 -2.7956 2.8117 2.8117 4.5170 4.5170 5.7221 5.7221 5.8257 5.8257 6.3713 6.3713 6.4868 6.4868 7.1753 7.1753 8.7032 8.7032 8.8064 8.8064 8.8159 8.8159 k = 0.0000 0.0000 0.2645 ( 3906 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2957 -15.2957 -15.2552 -15.2552 -4.0096 -4.0096 -2.8083 -2.8083 2.8753 2.8753 4.4379 4.4379 5.7357 5.7357 5.8395 5.8395 6.3499 6.3499 6.4648 6.4648 7.1779 7.1779 8.6982 8.6982 8.7993 8.7993 8.8087 8.8087 k = 0.0000 0.0000 0.2777 ( 3894 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2957 -15.2957 -15.2552 -15.2552 -4.0055 -4.0055 -2.8160 -2.8160 2.9170 2.9170 4.3870 4.3870 5.7444 5.7444 5.8484 5.8484 6.3364 6.3364 6.4511 6.4511 7.1796 7.1796 8.6952 8.6952 8.7950 8.7950 8.8044 8.8044 k = 0.0000 0.0000 0.2909 ( 3906 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2957 -15.2957 -15.2552 -15.2552 -4.0042 -4.0042 -2.8186 -2.8186 2.9316 2.9316 4.3693 4.3693 5.7475 5.7475 5.8515 5.8515 6.3318 6.3318 6.4464 6.4464 7.1801 7.1801 8.6942 8.6942 8.7936 8.7936 8.8029 8.8029 k = 0.0000 0.0000 0.2909 ( 3906 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2957 -15.2957 -15.2552 -15.2552 -4.0042 -4.0042 -2.8186 -2.8186 2.9316 2.9316 4.3693 4.3693 5.7475 5.7475 5.8515 5.8515 6.3318 6.3318 6.4464 6.4464 7.1801 7.1801 8.6942 8.6942 8.7936 8.7936 8.8029 8.8029 k = 0.0114 0.0066 0.2909 ( 3904 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2957 -15.2957 -15.2552 -15.2552 -4.0030 -4.0030 -2.8174 -2.8174 2.9319 2.9319 4.3693 4.3693 5.7342 5.7342 5.8381 5.8381 6.3272 6.3272 6.4412 6.4412 7.2005 7.2005 8.6923 8.6923 8.8014 8.8014 8.8140 8.8140 k = 0.0227 0.0131 0.2909 ( 3896 PWs) bands (ev): -34.3848 -34.3848 -15.6559 -15.6559 -15.2957 -15.2957 -15.2554 -15.2554 -3.9995 -3.9995 -2.8138 -2.8138 2.9330 2.9330 4.3693 4.3693 5.6892 5.6892 5.8080 5.8080 6.3101 6.3101 6.4284 6.4284 7.2575 7.2575 8.6899 8.6899 8.8166 8.8166 8.8513 8.8513 k = 0.0341 0.0197 0.2909 ( 3892 PWs) bands (ev): -34.3848 -34.3848 -15.6560 -15.6560 -15.2958 -15.2958 -15.2557 -15.2557 -3.9937 -3.9937 -2.8079 -2.8079 2.9347 2.9347 4.3687 4.3687 5.6092 5.6092 5.7750 5.7750 6.2741 6.2741 6.4150 6.4150 7.3418 7.3418 8.6916 8.6916 8.8397 8.8397 8.9088 8.9088 k = 0.0455 0.0262 0.2909 ( 3888 PWs) bands (ev): -34.3848 -34.3848 -15.6561 -15.6561 -15.2958 -15.2958 -15.2560 -15.2560 -3.9855 -3.9855 -2.7996 -2.7996 2.9371 2.9371 4.3666 4.3666 5.5042 5.5042 5.7406 5.7406 6.2162 6.2162 6.4053 6.4053 7.4423 7.4423 8.7000 8.7000 8.8712 8.8712 8.9815 8.9815 k = 0.0568 0.0328 0.2909 ( 3888 PWs) bands (ev): -34.3847 -34.3847 -15.6563 -15.6563 -15.2959 -15.2959 -15.2565 -15.2565 -3.9750 -3.9750 -2.7889 -2.7889 2.9400 2.9400 4.3618 4.3618 5.3864 5.3864 5.7030 5.7030 6.1395 6.1395 6.3985 6.3985 7.5488 7.5488 8.7178 8.7178 8.9107 8.9107 9.0657 9.0657 k = 0.0682 0.0394 0.2909 ( 3888 PWs) bands (ev): -34.3847 -34.3847 -15.6566 -15.6566 -15.2961 -15.2961 -15.2571 -15.2571 -3.9623 -3.9623 -2.7759 -2.7759 2.9435 2.9435 4.3517 4.3517 5.2647 5.2647 5.6613 5.6613 6.0485 6.0485 6.3925 6.3925 7.6523 7.6523 8.7484 8.7484 8.9576 8.9576 9.1574 9.1574 k = 0.0795 0.0459 0.2909 ( 3888 PWs) bands (ev): -34.3846 -34.3846 -15.6569 -15.6569 -15.2962 -15.2962 -15.2578 -15.2578 -3.9472 -3.9472 -2.7606 -2.7606 2.9473 2.9473 4.3327 4.3327 5.1472 5.1472 5.6159 5.6159 5.9471 5.9471 6.3858 6.3858 7.7449 7.7449 8.7959 8.7959 9.0111 9.0111 9.2515 9.2515 k = 0.0909 0.0525 0.2909 ( 3884 PWs) bands (ev): -34.3845 -34.3845 -15.6572 -15.6572 -15.2964 -15.2964 -15.2585 -15.2585 -3.9298 -3.9298 -2.7430 -2.7430 2.9513 2.9513 4.2997 4.2997 5.0417 5.0417 5.5671 5.5671 5.8382 5.8382 6.3777 6.3777 7.8203 7.8203 8.8639 8.8639 9.0702 9.0702 9.3401 9.3401 k = 0.1023 0.0590 0.2909 ( 3884 PWs) bands (ev): -34.3844 -34.3844 -15.6576 -15.6576 -15.2965 -15.2965 -15.2594 -15.2594 -3.9101 -3.9101 -2.7232 -2.7232 2.9553 2.9553 4.2466 4.2466 4.9557 4.9557 5.5155 5.5155 5.7242 5.7242 6.3679 6.3679 7.8750 7.8750 8.9539 8.9539 9.1340 9.1340 9.4076 9.4076 k = 0.1136 0.0656 0.2909 ( 3884 PWs) bands (ev): -34.3843 -34.3843 -15.6580 -15.6580 -15.2968 -15.2968 -15.2603 -15.2603 -3.8882 -3.8882 -2.7012 -2.7012 2.9591 2.9591 4.1696 4.1696 4.8944 4.8944 5.4612 5.4612 5.6073 5.6073 6.3561 6.3561 7.9090 7.9090 9.0641 9.0641 9.2013 9.2013 9.4265 9.4265 k = 0.1250 0.0722 0.2909 ( 3876 PWs) bands (ev): -34.3842 -34.3842 -15.6584 -15.6584 -15.2970 -15.2970 -15.2613 -15.2613 -3.8641 -3.8641 -2.6770 -2.6770 2.9625 2.9625 4.0695 4.0695 4.8577 4.8577 5.4035 5.4035 5.4906 5.4906 6.3424 6.3424 7.9249 7.9249 9.1881 9.1881 9.2709 9.2709 9.3879 9.3879 k = 0.1364 0.0787 0.2909 ( 3864 PWs) bands (ev): -34.3841 -34.3841 -15.6589 -15.6589 -15.2972 -15.2972 -15.2623 -15.2623 -3.8377 -3.8377 -2.6507 -2.6507 2.9650 2.9650 3.9511 3.9511 4.8414 4.8414 5.3340 5.3340 5.3840 5.3840 6.3267 6.3267 7.9262 7.9262 9.2728 9.2728 9.3411 9.3411 9.3668 9.3668 k = 0.1477 0.0853 0.2909 ( 3864 PWs) bands (ev): -34.3840 -34.3840 -15.6594 -15.6594 -15.2975 -15.2975 -15.2634 -15.2634 -3.8091 -3.8091 -2.6224 -2.6224 2.9662 2.9662 3.8202 3.8202 4.8397 4.8397 5.2333 5.2333 5.3093 5.3093 6.3092 6.3092 7.9163 7.9163 9.2044 9.2044 9.4111 9.4111 9.4911 9.4911 k = 0.1591 0.0919 0.2909 ( 3864 PWs) bands (ev): -34.3839 -34.3839 -15.6599 -15.6599 -15.2979 -15.2979 -15.2646 -15.2646 -3.7784 -3.7784 -2.5921 -2.5921 2.9654 2.9654 3.6818 3.6818 4.8472 4.8472 5.1213 5.1213 5.2490 5.2490 6.2901 6.2901 7.8982 7.8982 9.1137 9.1137 9.4783 9.4783 9.6263 9.6263 k = 0.1705 0.0984 0.2909 ( 3866 PWs) bands (ev): -34.3837 -34.3837 -15.6605 -15.6605 -15.2983 -15.2983 -15.2657 -15.2657 -3.7456 -3.7456 -2.5599 -2.5599 2.9619 2.9619 3.5392 3.5392 4.8560 4.8560 5.0155 5.0155 5.1917 5.1917 6.2696 6.2696 7.8739 7.8739 9.0207 9.0207 9.5411 9.5411 9.7061 9.7061 k = 0.1818 0.1050 0.2909 ( 3870 PWs) bands (ev): -34.3836 -34.3836 -15.6612 -15.6612 -15.2987 -15.2987 -15.2669 -15.2669 -3.7106 -3.7106 -2.5259 -2.5259 2.9545 2.9545 3.3955 3.3955 4.8362 4.8362 4.9468 4.9468 5.1357 5.1357 6.2478 6.2478 7.8452 7.8452 8.9284 8.9284 9.5976 9.5976 9.6827 9.6827 k = 0.1932 0.1115 0.2909 ( 3870 PWs) bands (ev): -34.3834 -34.3834 -15.6618 -15.6618 -15.2991 -15.2991 -15.2681 -15.2681 -3.6736 -3.6736 -2.4902 -2.4902 2.9409 2.9409 3.2534 3.2534 4.7555 4.7555 4.9473 4.9473 5.0813 5.0813 6.2250 6.2250 7.8133 7.8133 8.8383 8.8383 9.6094 9.6094 9.6468 9.6468 k = 0.2045 0.1181 0.2909 ( 3874 PWs) bands (ev): -34.3833 -34.3833 -15.6625 -15.6625 -15.2996 -15.2996 -15.2693 -15.2693 -3.6347 -3.6347 -2.4530 -2.4530 2.9158 2.9158 3.1186 3.1186 4.6596 4.6596 4.9694 4.9694 5.0307 5.0307 6.2014 6.2014 7.7792 7.7792 8.7510 8.7510 9.5153 9.5153 9.6864 9.6864 k = 0.2159 0.1247 0.2909 ( 3878 PWs) bands (ev): -34.3832 -34.3832 -15.6632 -15.6632 -15.3002 -15.3002 -15.2705 -15.2705 -3.5937 -3.5937 -2.4142 -2.4142 2.8623 2.8623 3.0076 3.0076 4.5665 4.5665 4.9631 4.9631 5.0167 5.0167 6.1771 6.1771 7.7436 7.7436 8.6670 8.6670 9.4096 9.4096 9.7173 9.7173 k = 0.2273 0.1312 0.2909 ( 3874 PWs) bands (ev): -34.3830 -34.3830 -15.6639 -15.6639 -15.3007 -15.3007 -15.2716 -15.2716 -3.5509 -3.5509 -2.3741 -2.3741 2.7606 2.7606 2.9402 2.9402 4.4804 4.4804 4.9162 4.9162 5.0481 5.0481 6.1524 6.1524 7.7072 7.7072 8.5868 8.5868 9.2979 9.2979 9.7397 9.7397 k = 0.2386 0.1378 0.2909 ( 3870 PWs) bands (ev): -34.3829 -34.3829 -15.6646 -15.6646 -15.3013 -15.3013 -15.2727 -15.2727 -3.5062 -3.5062 -2.3329 -2.3329 2.6329 2.6329 2.8936 2.8936 4.4030 4.4030 4.8668 4.8668 5.0858 5.0858 6.1275 6.1275 7.6705 7.6705 8.5106 8.5106 9.1834 9.1834 9.7547 9.7547 k = 0.2500 0.1443 0.2909 ( 3870 PWs) bands (ev): -34.3827 -34.3827 -15.6653 -15.6653 -15.3020 -15.3020 -15.2738 -15.2738 -3.4599 -3.4599 -2.2906 -2.2906 2.4992 2.4992 2.8474 2.8474 4.3356 4.3356 4.8183 4.8183 5.1257 5.1257 6.1025 6.1025 7.6338 7.6338 8.4388 8.4388 9.0680 9.0680 9.7308 9.7309 k = 0.2614 0.1509 0.2909 ( 3866 PWs) bands (ev): -34.3825 -34.3825 -15.6661 -15.6661 -15.3027 -15.3027 -15.2748 -15.2748 -3.4118 -3.4118 -2.2476 -2.2476 2.3656 2.3656 2.7957 2.7957 4.2788 4.2788 4.7712 4.7712 5.1668 5.1668 6.0777 6.0777 7.5977 7.5977 8.3716 8.3716 8.9530 8.9530 9.6815 9.6815 k = 0.2727 0.1575 0.2909 ( 3852 PWs) bands (ev): -34.3824 -34.3824 -15.6668 -15.6668 -15.3034 -15.3034 -15.2757 -15.2757 -3.3622 -3.3622 -2.2040 -2.2040 2.2343 2.2343 2.7368 2.7368 4.2328 4.2328 4.7258 4.7258 5.2086 5.2086 6.0531 6.0531 7.5623 7.5623 8.3092 8.3092 8.8393 8.8393 9.6318 9.6318 k = 0.2841 0.1640 0.2909 ( 3852 PWs) bands (ev): -34.3822 -34.3822 -15.6675 -15.6675 -15.3041 -15.3041 -15.2766 -15.2766 -3.3112 -3.3112 -2.1601 -2.1601 2.1060 2.1060 2.6705 2.6705 4.1973 4.1973 4.6821 4.6821 5.2506 5.2506 6.0290 6.0290 7.5279 7.5279 8.2519 8.2519 8.7276 8.7276 9.5817 9.5817 k = 0.2955 0.1706 0.2909 ( 3848 PWs) bands (ev): -34.3821 -34.3821 -15.6683 -15.6683 -15.3049 -15.3049 -15.2775 -15.2775 -3.2589 -3.2589 -2.1161 -2.1161 1.9817 1.9817 2.5974 2.5974 4.1715 4.1715 4.6403 4.6403 5.2924 5.2924 6.0054 6.0054 7.4949 7.4949 8.1997 8.1997 8.6186 8.6186 9.5312 9.5312 k = 0.3068 0.1771 0.2909 ( 3848 PWs) bands (ev): -34.3819 -34.3819 -15.6690 -15.6690 -15.3057 -15.3057 -15.2782 -15.2782 -3.2054 -3.2054 -2.0724 -2.0724 1.8618 1.8618 2.5183 2.5183 4.1546 4.1546 4.6005 4.6005 5.3335 5.3335 5.9826 5.9826 7.4633 7.4633 8.1528 8.1528 8.5127 8.5127 9.4802 9.4802 k = 0.3182 0.1837 0.2909 ( 3844 PWs) bands (ev): -34.3818 -34.3818 -15.6697 -15.6697 -15.3066 -15.3066 -15.2789 -15.2789 -3.1510 -3.1510 -2.0294 -2.0294 1.7468 1.7468 2.4345 2.4345 4.1453 4.1453 4.5627 4.5627 5.3735 5.3735 5.9606 5.9606 7.4334 7.4334 8.1111 8.1111 8.4106 8.4106 9.4287 9.4287 k = 0.3295 0.1903 0.2909 ( 3844 PWs) bands (ev): -34.3817 -34.3817 -15.6704 -15.6704 -15.3074 -15.3074 -15.2796 -15.2796 -3.0958 -3.0958 -1.9873 -1.9873 1.6374 1.6374 2.3472 2.3472 4.1424 4.1424 4.5271 4.5271 5.4121 5.4121 5.9396 5.9396 7.4054 7.4054 8.0743 8.0743 8.3132 8.3132 9.3767 9.3767 k = 0.3409 0.1968 0.2909 ( 3836 PWs) bands (ev): -34.3815 -34.3815 -15.6711 -15.6711 -15.3082 -15.3082 -15.2801 -15.2801 -3.0401 -3.0401 -1.9466 -1.9466 1.5339 1.5339 2.2575 2.2575 4.1448 4.1448 4.4936 4.4936 5.4488 5.4488 5.9197 5.9197 7.3793 7.3793 8.0411 8.0411 8.2221 8.2221 9.3243 9.3243 k = 0.3523 0.2034 0.2909 ( 3840 PWs) bands (ev): -34.3814 -34.3814 -15.6717 -15.6717 -15.3091 -15.3091 -15.2806 -15.2806 -2.9841 -2.9841 -1.9078 -1.9078 1.4369 1.4369 2.1665 2.1665 4.1515 4.1515 4.4624 4.4624 5.4834 5.4834 5.9010 5.9010 7.3555 7.3555 8.0078 8.0078 8.1414 8.1414 9.2714 9.2714 k = 0.3636 0.2099 0.2909 ( 3836 PWs) bands (ev): -34.3813 -34.3813 -15.6724 -15.6724 -15.3099 -15.3099 -15.2811 -15.2811 -2.9282 -2.9282 -1.8713 -1.8713 1.3470 1.3470 2.0754 2.0754 4.1613 4.1613 4.4335 4.4335 5.5153 5.5153 5.8837 5.8837 7.3340 7.3340 7.9653 7.9653 8.0804 8.0804 9.2181 9.2181 k = 0.3750 0.2165 0.2909 ( 3842 PWs) bands (ev): -34.3812 -34.3812 -15.6730 -15.6730 -15.3107 -15.3107 -15.2815 -15.2815 -2.8727 -2.8727 -1.8375 -1.8375 1.2647 1.2647 1.9850 1.9850 4.1734 4.1734 4.4069 4.4069 5.5445 5.5445 5.8679 5.8679 7.3149 7.3149 7.9061 7.9061 8.0469 8.0469 9.1646 9.1646 k = 0.3864 0.2231 0.2909 ( 3842 PWs) bands (ev): -34.3811 -34.3811 -15.6735 -15.6735 -15.3114 -15.3114 -15.2819 -15.2819 -2.8181 -2.8181 -1.8068 -1.8068 1.1905 1.1905 1.8964 1.8964 4.1870 4.1870 4.3829 4.3829 5.5705 5.5705 5.8536 5.8536 7.2985 7.2985 7.8378 7.8378 8.0332 8.0332 9.1110 9.1110 k = 0.3977 0.2296 0.2909 ( 3850 PWs) bands (ev): -34.3810 -34.3810 -15.6741 -15.6741 -15.3121 -15.3121 -15.2822 -15.2822 -2.7650 -2.7650 -1.7798 -1.7798 1.1249 1.1249 1.8104 1.8104 4.2011 4.2011 4.3616 4.3616 5.5933 5.5933 5.8411 5.8411 7.2850 7.2850 7.7689 7.7689 8.0309 8.0309 9.0577 9.0577 k = 0.4091 0.2362 0.2909 ( 3846 PWs) bands (ev): -34.3809 -34.3809 -15.6746 -15.6746 -15.3128 -15.3128 -15.2825 -15.2825 -2.7138 -2.7138 -1.7565 -1.7565 1.0682 1.0682 1.7280 1.7280 4.2150 4.2150 4.3432 4.3432 5.6127 5.6127 5.8304 5.8304 7.2744 7.2744 7.7027 7.7027 8.0362 8.0362 9.0050 9.0050 k = 0.4205 0.2427 0.2909 ( 3838 PWs) bands (ev): -34.3808 -34.3808 -15.6750 -15.6750 -15.3133 -15.3133 -15.2827 -15.2827 -2.6653 -2.6653 -1.7372 -1.7372 1.0206 1.0206 1.6502 1.6502 4.2275 4.2275 4.3281 4.3281 5.6287 5.6287 5.8215 5.8215 7.2669 7.2669 7.6408 7.6408 8.0471 8.0471 8.9535 8.9535 k = 0.4318 0.2493 0.2909 ( 3834 PWs) bands (ev): -34.3807 -34.3807 -15.6753 -15.6753 -15.3138 -15.3138 -15.2829 -15.2829 -2.6204 -2.6204 -1.7219 -1.7219 0.9820 0.9820 1.5780 1.5780 4.2376 4.2376 4.3170 4.3170 5.6414 5.6414 5.8144 5.8144 7.2627 7.2627 7.5838 7.5838 8.0624 8.0624 8.9040 8.9040 k = 0.4432 0.2559 0.2909 ( 3836 PWs) bands (ev): -34.3807 -34.3807 -15.6757 -15.6757 -15.3143 -15.3143 -15.2830 -15.2830 -2.5798 -2.5798 -1.7103 -1.7103 0.9522 0.9522 1.5127 1.5127 4.2438 4.2438 4.3108 4.3108 5.6511 5.6511 5.8091 5.8091 7.2619 7.2619 7.5321 7.5321 8.0806 8.0806 8.8574 8.8574 k = 0.4545 0.2624 0.2909 ( 3832 PWs) bands (ev): -34.3806 -34.3806 -15.6759 -15.6759 -15.3146 -15.3146 -15.2831 -15.2831 -2.5447 -2.5447 -1.7021 -1.7021 0.9304 0.9304 1.4556 1.4556 4.2459 4.2459 4.3093 4.3093 5.6581 5.6581 5.8053 5.8053 7.2644 7.2644 7.4861 7.4861 8.1000 8.1000 8.8151 8.8151 k = 0.4659 0.2690 0.2909 ( 3832 PWs) bands (ev): -34.3806 -34.3806 -15.6761 -15.6761 -15.3149 -15.3149 -15.2832 -15.2832 -2.5159 -2.5159 -1.6966 -1.6966 0.9157 0.9157 1.4085 1.4085 4.2451 4.2451 4.3111 4.3111 5.6629 5.6629 5.8028 5.8028 7.2700 7.2700 7.4465 7.4465 8.1188 8.1188 8.7787 8.7787 k = 0.4773 0.2756 0.2909 ( 3816 PWs) bands (ev): -34.3806 -34.3806 -15.6762 -15.6762 -15.3151 -15.3151 -15.2833 -15.2833 -2.4945 -2.4945 -1.6934 -1.6934 0.9068 0.9068 1.3730 1.3730 4.2431 4.2431 4.3139 4.3139 5.6659 5.6659 5.8013 5.8013 7.2779 7.2779 7.4141 7.4141 8.1347 8.1347 8.7504 8.7504 k = 0.4886 0.2821 0.2909 ( 3820 PWs) bands (ev): -34.3805 -34.3805 -15.6763 -15.6763 -15.3152 -15.3152 -15.2833 -15.2833 -2.4813 -2.4813 -1.6917 -1.6917 0.9022 0.9022 1.3508 1.3508 4.2415 4.2415 4.3161 4.3161 5.6676 5.6676 5.8005 5.8005 7.2859 7.2859 7.3913 7.3913 8.1455 8.1455 8.7322 8.7322 k = 0.5000 0.2887 0.2909 ( 3824 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4768 -2.4768 -1.6912 -1.6912 0.9008 0.9008 1.3432 1.3432 4.2409 4.2409 4.3169 4.3169 5.6681 5.6681 5.8002 5.8002 7.2897 7.2897 7.3826 7.3826 8.1493 8.1493 8.7259 8.7259 k = 0.5000 0.2887 0.2909 ( 3824 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4768 -2.4768 -1.6912 -1.6912 0.9008 0.9008 1.3432 1.3432 4.2409 4.2409 4.3169 4.3169 5.6681 5.6681 5.8002 5.8002 7.2897 7.2897 7.3826 7.3826 8.1493 8.1493 8.7259 8.7259 k = 0.4936 0.2998 0.2909 ( 3820 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4758 -2.4758 -1.6911 -1.6911 0.9016 0.9016 1.3438 1.3438 4.2334 4.2334 4.3154 4.3154 5.6646 5.6646 5.7909 5.7909 7.3019 7.3019 7.3900 7.3900 8.1490 8.1490 8.7353 8.7353 k = 0.4872 0.3109 0.2909 ( 3816 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3152 -15.3152 -15.2835 -15.2835 -2.4726 -2.4726 -1.6908 -1.6908 0.9041 0.9041 1.3457 1.3457 4.2092 4.2092 4.3130 4.3130 5.6514 5.6514 5.7669 5.7669 7.3382 7.3382 7.4110 7.4110 8.1481 8.1481 8.7633 8.7633 k = 0.4808 0.3220 0.2909 ( 3820 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3151 -15.3151 -15.2838 -15.2838 -2.4674 -2.4674 -1.6902 -1.6902 0.9083 0.9083 1.3487 1.3487 4.1668 4.1668 4.3127 4.3127 5.6196 5.6196 5.7395 5.7395 7.3972 7.3972 7.4430 7.4430 8.1466 8.1466 8.8097 8.8097 k = 0.4744 0.3331 0.2909 ( 3820 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3149 -15.3149 -15.2841 -15.2841 -2.4600 -2.4600 -1.6894 -1.6894 0.9140 0.9140 1.3529 1.3529 4.1081 4.1081 4.3151 4.3151 5.5622 5.5622 5.7195 5.7195 7.4755 7.4755 7.4840 7.4840 8.1449 8.1449 8.8738 8.8738 k = 0.4679 0.3442 0.2909 ( 3836 PWs) bands (ev): -34.3805 -34.3805 -15.6765 -15.6765 -15.3148 -15.3148 -15.2845 -15.2845 -2.4507 -2.4507 -1.6885 -1.6885 0.9214 0.9214 1.3582 1.3582 4.0362 4.0362 4.3195 4.3195 5.4839 5.4839 5.7055 5.7055 7.5253 7.5253 7.5757 7.5757 8.1434 8.1434 8.9548 8.9548 k = 0.4615 0.3553 0.2909 ( 3842 PWs) bands (ev): -34.3805 -34.3805 -15.6766 -15.6766 -15.3145 -15.3145 -15.2850 -15.2850 -2.4392 -2.4392 -1.6876 -1.6876 0.9304 0.9304 1.3644 1.3644 3.9543 3.9543 4.3251 4.3251 5.3929 5.3929 5.6934 5.6934 7.5705 7.5705 7.6888 7.6888 8.1431 8.1431 9.0511 9.0511 k = 0.4551 0.3664 0.2909 ( 3830 PWs) bands (ev): -34.3805 -34.3805 -15.6766 -15.6766 -15.3142 -15.3142 -15.2855 -15.2855 -2.4258 -2.4258 -1.6867 -1.6867 0.9408 0.9408 1.3715 1.3715 3.8650 3.8650 4.3311 4.3311 5.2950 5.2950 5.6805 5.6805 7.6156 7.6156 7.8124 7.8124 8.1463 8.1463 9.1611 9.1611 k = 0.4487 0.3775 0.2909 ( 3826 PWs) bands (ev): -34.3804 -34.3804 -15.6766 -15.6766 -15.3139 -15.3139 -15.2862 -15.2862 -2.4104 -2.4104 -1.6859 -1.6859 0.9528 0.9528 1.3792 1.3792 3.7709 3.7709 4.3367 4.3367 5.1945 5.1945 5.6658 5.6658 7.6596 7.6596 7.9364 7.9364 8.1611 8.1611 9.2826 9.2826 k = 0.4423 0.3886 0.2909 ( 3822 PWs) bands (ev): -34.3804 -34.3804 -15.6767 -15.6767 -15.3136 -15.3136 -15.2869 -15.2869 -2.3930 -2.3930 -1.6854 -1.6854 0.9661 0.9661 1.3874 1.3874 3.6737 3.6737 4.3405 4.3405 5.0950 5.0950 5.6491 5.6491 7.7023 7.7023 8.0303 8.0303 8.2160 8.2160 9.4133 9.4133 k = 0.4359 0.3997 0.2909 ( 3838 PWs) bands (ev): -34.3804 -34.3804 -15.6768 -15.6768 -15.3132 -15.3132 -15.2877 -15.2877 -2.3738 -2.3738 -1.6852 -1.6852 0.9808 0.9808 1.3959 1.3959 3.5754 3.5754 4.3405 4.3405 5.0005 5.0005 5.6300 5.6300 7.7434 7.7434 8.0670 8.0670 8.3362 8.3362 9.5507 9.5507 k = 0.4295 0.4108 0.2909 ( 3842 PWs) bands (ev): -34.3804 -34.3804 -15.6769 -15.6769 -15.3128 -15.3128 -15.2885 -15.2885 -2.3527 -2.3527 -1.6856 -1.6856 0.9967 0.9967 1.4045 1.4045 3.4772 3.4772 4.3339 4.3339 4.9152 4.9152 5.6086 5.6086 7.7830 7.7830 8.0764 8.0764 8.4901 8.4901 9.6920 9.6920 k = 0.4231 0.4219 0.2909 ( 3834 PWs) bands (ev): -34.3803 -34.3803 -15.6770 -15.6770 -15.3123 -15.3123 -15.2894 -15.2894 -2.3298 -2.3298 -1.6867 -1.6867 1.0138 1.0138 1.4128 1.4128 3.3805 3.3805 4.3169 4.3169 4.8443 4.8443 5.5849 5.5849 7.8214 7.8214 8.0780 8.0780 8.6564 8.6564 9.8337 9.8337 k = 0.4167 0.4330 0.2909 ( 3838 PWs) bands (ev): -34.3803 -34.3803 -15.6771 -15.6771 -15.3118 -15.3118 -15.2903 -15.2903 -2.3052 -2.3052 -1.6886 -1.6886 1.0319 1.0319 1.4205 1.4205 3.2864 3.2864 4.2860 4.2860 4.7923 4.7923 5.5591 5.5591 7.8583 7.8583 8.0771 8.0771 8.8273 8.8273 9.9334 9.9334 k = 0.4103 0.4441 0.2909 ( 3836 PWs) bands (ev): -34.3803 -34.3803 -15.6771 -15.6771 -15.3113 -15.3113 -15.2913 -15.2913 -2.2790 -2.2790 -1.6917 -1.6917 1.0510 1.0510 1.4273 1.4273 3.1957 3.1957 4.2401 4.2401 4.7612 4.7612 5.5312 5.5312 7.8940 7.8940 8.0754 8.0754 8.9985 8.9985 9.9850 9.9850 k = 0.4038 0.4552 0.2909 ( 3840 PWs) bands (ev): -34.3802 -34.3802 -15.6772 -15.6772 -15.3107 -15.3107 -15.2923 -15.2923 -2.2512 -2.2512 -1.6960 -1.6960 1.0709 1.0709 1.4328 1.4328 3.1095 3.1095 4.1821 4.1821 4.7490 4.7490 5.5014 5.5014 7.9281 7.9281 8.0735 8.0735 9.1651 9.1651 10.0443 10.0443 k = 0.3974 0.4663 0.2909 ( 3844 PWs) bands (ev): -34.3802 -34.3802 -15.6773 -15.6773 -15.3101 -15.3101 -15.2933 -15.2933 -2.2221 -2.2221 -1.7018 -1.7018 1.0914 1.0914 1.4366 1.4366 3.0283 3.0283 4.1168 4.1168 4.7516 4.7516 5.4697 5.4697 7.9606 7.9606 8.0720 8.0720 9.3216 9.3216 10.1158 10.1158 k = 0.3910 0.4774 0.2909 ( 3840 PWs) bands (ev): -34.3802 -34.3802 -15.6774 -15.6774 -15.3095 -15.3095 -15.2943 -15.2943 -2.1916 -2.1916 -1.7093 -1.7093 1.1126 1.1126 1.4383 1.4383 2.9530 2.9530 4.0493 4.0493 4.7649 4.7649 5.4364 5.4364 7.9911 7.9911 8.0711 8.0711 9.4613 9.4613 10.2042 10.2042 k = 0.3846 0.4885 0.2909 ( 3832 PWs) bands (ev): -34.3801 -34.3801 -15.6775 -15.6775 -15.3089 -15.3089 -15.2953 -15.2953 -2.1599 -2.1599 -1.7187 -1.7187 1.1341 1.1341 1.4376 1.4376 2.8842 2.8842 3.9831 3.9831 4.7859 4.7859 5.4014 5.4014 8.0192 8.0192 8.0709 8.0709 9.5781 9.5781 10.3130 10.3131 k = 0.3782 0.4996 0.2909 ( 3832 PWs) bands (ev): -34.3801 -34.3801 -15.6776 -15.6776 -15.3082 -15.3082 -15.2963 -15.2963 -2.1272 -2.1272 -1.7303 -1.7303 1.1560 1.1560 1.4340 1.4340 2.8224 2.8224 3.9211 3.9211 4.8124 4.8124 5.3650 5.3650 8.0445 8.0445 8.0717 8.0717 9.6694 9.6694 10.4379 10.4379 k = 0.3718 0.5107 0.2909 ( 3832 PWs) bands (ev): -34.3801 -34.3801 -15.6777 -15.6777 -15.3075 -15.3075 -15.2973 -15.2973 -2.0937 -2.0937 -1.7443 -1.7443 1.1781 1.1781 1.4273 1.4273 2.7682 2.7682 3.8649 3.8649 4.8432 4.8432 5.3272 5.3272 8.0657 8.0657 8.0741 8.0741 9.7372 9.7372 10.4451 10.4451 k = 0.3654 0.5218 0.2909 ( 3840 PWs) bands (ev): -34.3801 -34.3801 -15.6778 -15.6778 -15.3068 -15.3068 -15.2983 -15.2983 -2.0596 -2.0596 -1.7609 -1.7609 1.2005 1.2005 1.4173 1.4173 2.7220 2.7220 3.8161 3.8161 4.8773 4.8773 5.2882 5.2882 8.0746 8.0746 8.0860 8.0860 9.7857 9.7857 10.4370 10.4370 k = 0.3590 0.5329 0.2909 ( 3834 PWs) bands (ev): -34.3801 -34.3801 -15.6778 -15.6778 -15.3061 -15.3061 -15.2992 -15.2992 -2.0250 -2.0250 -1.7802 -1.7802 1.2229 1.2229 1.4040 1.4040 2.6840 2.6840 3.7755 3.7755 4.9140 4.9140 5.2482 5.2482 8.0787 8.0787 8.0997 8.0997 9.8195 9.8195 10.4255 10.4255 k = 0.3526 0.5440 0.2909 ( 3828 PWs) bands (ev): -34.3800 -34.3800 -15.6779 -15.6779 -15.3054 -15.3054 -15.3001 -15.3001 -1.9902 -1.9902 -1.8024 -1.8024 1.2455 1.2455 1.3875 1.3875 2.6545 2.6545 3.7436 3.7436 4.9528 4.9528 5.2072 5.2072 8.0835 8.0835 8.1089 8.1089 9.8422 9.8422 10.4140 10.4140 k = 0.3462 0.5551 0.2909 ( 3828 PWs) bands (ev): -34.3800 -34.3800 -15.6779 -15.6779 -15.3047 -15.3047 -15.3010 -15.3010 -1.9555 -1.9555 -1.8277 -1.8277 1.2682 1.2682 1.3683 1.3683 2.6336 2.6336 3.7209 3.7209 4.9933 4.9933 5.1654 5.1654 8.0894 8.0894 8.1131 8.1131 9.8562 9.8562 10.4045 10.4045 k = 0.3397 0.5662 0.2909 ( 3826 PWs) bands (ev): -34.3800 -34.3800 -15.6779 -15.6779 -15.3041 -15.3041 -15.3017 -15.3017 -1.9212 -1.9212 -1.8560 -1.8560 1.2904 1.2904 1.3475 1.3475 2.6211 2.6211 3.7073 3.7073 5.0349 5.0349 5.1232 5.1232 8.0964 8.0964 8.1122 8.1122 9.8635 9.8635 10.3984 10.3984 k = 0.3333 0.5774 0.2909 ( 3834 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3020 -15.3020 -1.8885 -1.8885 -1.8867 -1.8867 1.3047 1.3047 1.3334 1.3334 2.6171 2.6171 3.7029 3.7029 5.0696 5.0696 5.0883 5.0883 8.1026 8.1026 8.1080 8.1080 9.8656 9.8656 10.3963 10.3963 k = 0.3333 0.5774 0.2909 ( 3834 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3020 -15.3020 -1.8885 -1.8885 -1.8867 -1.8867 1.3047 1.3047 1.3334 1.3334 2.6171 2.6171 3.7029 3.7029 5.0696 5.0696 5.0883 5.0883 8.1026 8.1026 8.1080 8.1080 9.8656 9.8656 10.3963 10.3963 k = 0.3268 0.5660 0.2909 ( 3834 PWs) bands (ev): -34.3800 -34.3800 -15.6779 -15.6779 -15.3041 -15.3041 -15.3017 -15.3017 -1.9230 -1.9230 -1.8545 -1.8545 1.2891 1.2891 1.3492 1.3492 2.6212 2.6212 3.7074 3.7074 5.0334 5.0334 5.1246 5.1246 8.0931 8.0931 8.1155 8.1155 9.8638 9.8638 10.3984 10.3984 k = 0.3203 0.5547 0.2909 ( 3830 PWs) bands (ev): -34.3800 -34.3800 -15.6779 -15.6779 -15.3047 -15.3047 -15.3010 -15.3010 -1.9615 -1.9615 -1.8229 -1.8229 1.2641 1.2641 1.3755 1.3755 2.6333 2.6333 3.7207 3.7207 4.9889 4.9889 5.1692 5.1692 8.0765 8.0765 8.1265 8.1265 9.8590 9.8590 10.4040 10.4040 k = 0.3137 0.5434 0.2909 ( 3838 PWs) bands (ev): -34.3800 -34.3800 -15.6779 -15.6779 -15.3053 -15.3053 -15.3003 -15.3003 -2.0032 -2.0032 -1.7934 -1.7934 1.2386 1.2386 1.4048 1.4048 2.6530 2.6530 3.7422 3.7422 4.9439 4.9439 5.2141 5.2141 8.0554 8.0554 8.1391 8.1391 9.8524 9.8524 10.4119 10.4119 k = 0.3072 0.5321 0.2909 ( 3826 PWs) bands (ev): -34.3801 -34.3801 -15.6777 -15.6777 -15.3058 -15.3058 -15.2994 -15.2994 -2.0479 -2.0479 -1.7664 -1.7664 1.2143 1.2143 1.4367 1.4367 2.6797 2.6797 3.7714 3.7714 4.8988 4.8988 5.2586 5.2586 8.0308 8.0308 8.1531 8.1531 9.8446 9.8446 10.4200 10.4200 k = 0.3007 0.5207 0.2909 ( 3834 PWs) bands (ev): -34.3801 -34.3801 -15.6776 -15.6776 -15.3063 -15.3063 -15.2986 -15.2986 -2.0953 -2.0953 -1.7423 -1.7423 1.1927 1.1927 1.4712 1.4712 2.7130 2.7130 3.8077 3.8077 4.8537 4.8537 5.3022 5.3022 8.0036 8.0036 8.1685 8.1685 9.8364 9.8364 10.4254 10.4254 k = 0.2941 0.5094 0.2909 ( 3834 PWs) bands (ev): -34.3801 -34.3801 -15.6775 -15.6775 -15.3068 -15.3068 -15.2977 -15.2977 -2.1454 -2.1454 -1.7217 -1.7217 1.1748 1.1748 1.5086 1.5086 2.7523 2.7523 3.8505 3.8505 4.8088 4.8088 5.3444 5.3444 7.9748 7.9748 8.1854 8.1854 9.8285 9.8285 10.4246 10.4246 k = 0.2876 0.4981 0.2909 ( 3838 PWs) bands (ev): -34.3802 -34.3802 -15.6773 -15.6773 -15.3072 -15.3072 -15.2969 -15.2969 -2.1978 -2.1978 -1.7050 -1.7050 1.1616 1.1616 1.5491 1.5491 2.7970 2.7970 3.8994 3.8994 4.7643 4.7643 5.3847 5.3847 7.9456 7.9456 8.2038 8.2038 9.8214 9.8214 10.4138 10.4138 k = 0.2810 0.4868 0.2909 ( 3838 PWs) bands (ev): -34.3802 -34.3802 -15.6771 -15.6771 -15.3075 -15.3075 -15.2960 -15.2960 -2.2522 -2.2522 -1.6926 -1.6926 1.1540 1.1540 1.5927 1.5927 2.8469 2.8469 3.9536 3.9536 4.7203 4.7203 5.4224 5.4224 7.9173 7.9173 8.2237 8.2237 9.8154 9.8154 10.3902 10.3902 k = 0.2745 0.4755 0.2909 ( 3834 PWs) bands (ev): -34.3803 -34.3803 -15.6768 -15.6768 -15.3077 -15.3077 -15.2951 -15.2951 -2.3085 -2.3085 -1.6848 -1.6848 1.1528 1.1528 1.6395 1.6395 2.9013 2.9013 4.0128 4.0128 4.6771 4.6771 5.4569 5.4569 7.8909 7.8909 8.2451 8.2451 9.8110 9.8110 10.3534 10.3534 k = 0.2680 0.4641 0.2909 ( 3842 PWs) bands (ev): -34.3803 -34.3803 -15.6766 -15.6766 -15.3079 -15.3079 -15.2942 -15.2942 -2.3664 -2.3664 -1.6819 -1.6819 1.1588 1.1588 1.6896 1.6896 2.9600 2.9600 4.0764 4.0764 4.6347 4.6347 5.4875 5.4875 7.8676 7.8676 8.2681 8.2681 9.8084 9.8084 10.3051 10.3051 k = 0.2614 0.4528 0.2909 ( 3834 PWs) bands (ev): -34.3804 -34.3804 -15.6762 -15.6762 -15.3080 -15.3080 -15.2933 -15.2933 -2.4255 -2.4255 -1.6841 -1.6841 1.1723 1.1723 1.7427 1.7427 3.0225 3.0225 4.1440 4.1440 4.5936 4.5936 5.5137 5.5137 7.8485 7.8485 8.2926 8.2926 9.8079 9.8079 10.2487 10.2487 k = 0.2549 0.4415 0.2909 ( 3836 PWs) bands (ev): -34.3805 -34.3805 -15.6758 -15.6758 -15.3080 -15.3080 -15.2924 -15.2924 -2.4857 -2.4857 -1.6914 -1.6914 1.1937 1.1937 1.7990 1.7990 3.0885 3.0885 4.2152 4.2152 4.5538 4.5538 5.5349 5.5349 7.8346 7.8346 8.3187 8.3187 9.8097 9.8097 10.1875 10.1875 k = 0.2484 0.4302 0.2909 ( 3832 PWs) bands (ev): -34.3806 -34.3806 -15.6754 -15.6754 -15.3079 -15.3079 -15.2915 -15.2915 -2.5466 -2.5466 -1.7037 -1.7037 1.2233 1.2233 1.8581 1.8581 3.1577 3.1577 4.2893 4.2893 4.5159 4.5159 5.5504 5.5504 7.8267 7.8267 8.3464 8.3464 9.8139 9.8139 10.1240 10.1240 k = 0.2418 0.4189 0.2909 ( 3840 PWs) bands (ev): -34.3807 -34.3807 -15.6750 -15.6750 -15.3078 -15.3078 -15.2906 -15.2906 -2.6080 -2.6080 -1.7209 -1.7209 1.2611 1.2611 1.9198 1.9198 3.2298 3.2298 4.3654 4.3654 4.4808 4.4808 5.5600 5.5600 7.8255 7.8255 8.3757 8.3757 9.8206 9.8206 10.0602 10.0602 k = 0.2353 0.4075 0.2909 ( 3848 PWs) bands (ev): -34.3808 -34.3808 -15.6745 -15.6745 -15.3076 -15.3076 -15.2897 -15.2897 -2.6697 -2.6697 -1.7426 -1.7426 1.3070 1.3070 1.9840 1.9840 3.3044 3.3044 4.4271 4.4271 4.4647 4.4647 5.5634 5.5634 7.8313 7.8313 8.4066 8.4066 9.8298 9.8298 9.9973 9.9973 k = 0.2288 0.3962 0.2909 ( 3848 PWs) bands (ev): -34.3809 -34.3809 -15.6740 -15.6740 -15.3074 -15.3074 -15.2887 -15.2887 -2.7314 -2.7314 -1.7685 -1.7685 1.3609 1.3609 2.0503 2.0503 3.3814 3.3814 4.4084 4.4084 4.5336 4.5336 5.5605 5.5605 7.8443 7.8443 8.4391 8.4391 9.8414 9.8414 9.9367 9.9367 k = 0.2222 0.3849 0.2909 ( 3844 PWs) bands (ev): -34.3810 -34.3810 -15.6735 -15.6735 -15.3071 -15.3071 -15.2878 -15.2878 -2.7930 -2.7930 -1.7982 -1.7982 1.4224 1.4224 2.1184 2.1184 3.4604 3.4604 4.3808 4.3808 4.6164 4.6164 5.5515 5.5515 7.8644 7.8644 8.4733 8.4733 9.8542 9.8542 9.8804 9.8804 k = 0.2157 0.3736 0.2909 ( 3858 PWs) bands (ev): -34.3811 -34.3811 -15.6729 -15.6729 -15.3068 -15.3068 -15.2868 -15.2868 -2.8543 -2.8543 -1.8313 -1.8313 1.4913 1.4913 2.1877 2.1877 3.5411 3.5411 4.3557 4.3557 4.7015 4.7015 5.5366 5.5366 7.8913 7.8913 8.5090 8.5090 9.8225 9.8225 9.8746 9.8746 k = 0.2092 0.3623 0.2909 ( 3858 PWs) bands (ev): -34.3812 -34.3812 -15.6723 -15.6723 -15.3064 -15.3064 -15.2858 -15.2858 -2.9150 -2.9150 -1.8672 -1.8672 1.5672 1.5672 2.2579 2.2579 3.6230 3.6230 4.3344 4.3344 4.7880 4.7880 5.5164 5.5164 7.9243 7.9243 8.5463 8.5463 9.7728 9.7728 9.8680 9.8680 k = 0.2026 0.3509 0.2909 ( 3850 PWs) bands (ev): -34.3814 -34.3814 -15.6716 -15.6716 -15.3059 -15.3059 -15.2848 -15.2848 -2.9750 -2.9750 -1.9055 -1.9055 1.6498 1.6498 2.3284 2.3284 3.7058 3.7058 4.3180 4.3180 4.8752 4.8752 5.4915 5.4915 7.9627 7.9627 8.5852 8.5852 9.7273 9.7273 9.8015 9.8015 k = 0.1961 0.3396 0.2909 ( 3860 PWs) bands (ev): -34.3815 -34.3815 -15.6710 -15.6710 -15.3055 -15.3055 -15.2837 -15.2837 -3.0342 -3.0342 -1.9458 -1.9458 1.7386 1.7386 2.3985 2.3985 3.7888 3.7888 4.3074 4.3074 4.9628 4.9628 5.4626 5.4626 8.0052 8.0052 8.6254 8.6254 9.6863 9.6863 9.7382 9.7382 k = 0.1895 0.3283 0.2909 ( 3868 PWs) bands (ev): -34.3817 -34.3817 -15.6703 -15.6703 -15.3050 -15.3050 -15.2827 -15.2827 -3.0924 -3.0924 -1.9877 -1.9877 1.8332 1.8332 2.4675 2.4675 3.8710 3.8710 4.3041 4.3041 5.0499 5.0499 5.4307 5.4307 8.0509 8.0509 8.6670 8.6670 9.6469 9.6469 9.6826 9.6826 k = 0.1830 0.3170 0.2909 ( 3870 PWs) bands (ev): -34.3818 -34.3818 -15.6696 -15.6696 -15.3045 -15.3045 -15.2816 -15.2816 -3.1494 -3.1494 -2.0306 -2.0306 1.9334 1.9334 2.5346 2.5346 3.9513 3.9513 4.3099 4.3099 5.1351 5.1351 5.3975 5.3975 8.0983 8.0983 8.7097 8.7097 9.6005 9.6006 9.6446 9.6446 k = 0.1765 0.3057 0.2909 ( 3874 PWs) bands (ev): -34.3819 -34.3819 -15.6689 -15.6689 -15.3040 -15.3040 -15.2805 -15.2805 -3.2053 -3.2053 -2.0744 -2.0744 2.0387 2.0387 2.5990 2.5990 4.0275 4.0275 4.3275 4.3275 5.2140 5.2140 5.3676 5.3676 8.1460 8.1460 8.7532 8.7532 9.5489 9.5489 9.6240 9.6240 k = 0.1699 0.2943 0.2909 ( 3886 PWs) bands (ev): -34.3821 -34.3821 -15.6682 -15.6682 -15.3035 -15.3035 -15.2794 -15.2794 -3.2598 -3.2598 -2.1186 -2.1186 2.1489 2.1489 2.6597 2.6597 4.0976 4.0976 4.3596 4.3596 5.2624 5.2624 5.3657 5.3657 8.1924 8.1924 8.7972 8.7972 9.4989 9.4989 9.6150 9.6150 k = 0.1634 0.2830 0.2909 ( 3882 PWs) bands (ev): -34.3823 -34.3823 -15.6675 -15.6675 -15.3029 -15.3029 -15.2782 -15.2782 -3.3128 -3.3128 -2.1628 -2.1628 2.2635 2.2635 2.7160 2.7160 4.1604 4.1604 4.4079 4.4079 5.2487 5.2487 5.4233 5.4233 8.2359 8.2359 8.8411 8.8411 9.4528 9.4528 9.6165 9.6166 k = 0.1569 0.2717 0.2909 ( 3882 PWs) bands (ev): -34.3824 -34.3824 -15.6667 -15.6667 -15.3024 -15.3024 -15.2770 -15.2770 -3.3643 -3.3643 -2.2069 -2.2069 2.3823 2.3823 2.7669 2.7669 4.2176 4.2176 4.4712 4.4712 5.2134 5.2134 5.5001 5.5001 8.2751 8.2751 8.8838 8.8838 9.4118 9.4118 9.5997 9.5997 k = 0.1503 0.2604 0.2909 ( 3878 PWs) bands (ev): -34.3826 -34.3826 -15.6660 -15.6660 -15.3018 -15.3018 -15.2758 -15.2758 -3.4142 -3.4142 -2.2506 -2.2506 2.5049 2.5049 2.8120 2.8120 4.2732 4.2732 4.5457 4.5457 5.1736 5.1736 5.5791 5.5791 8.3085 8.3085 8.9241 8.9241 9.3767 9.3767 9.5533 9.5533 k = 0.1438 0.2491 0.2909 ( 3890 PWs) bands (ev): -34.3827 -34.3827 -15.6653 -15.6653 -15.3013 -15.3013 -15.2746 -15.2746 -3.4624 -3.4624 -2.2936 -2.2936 2.6310 2.6310 2.8509 2.8509 4.3313 4.3313 4.6274 4.6274 5.1329 5.1329 5.6567 5.6567 8.3350 8.3350 8.9596 8.9596 9.3485 9.3485 9.5157 9.5157 k = 0.1373 0.2377 0.2909 ( 3886 PWs) bands (ev): -34.3829 -34.3829 -15.6646 -15.6646 -15.3008 -15.3008 -15.2734 -15.2734 -3.5088 -3.5088 -2.3358 -2.3358 2.7600 2.7600 2.8839 2.8839 4.3944 4.3944 4.7134 4.7134 5.0925 5.0925 5.7319 5.7319 8.3538 8.3538 8.9876 8.9876 9.3277 9.3277 9.4901 9.4901 k = 0.1307 0.2264 0.2909 ( 3880 PWs) bands (ev): -34.3830 -34.3830 -15.6638 -15.6638 -15.3003 -15.3003 -15.2721 -15.2721 -3.5535 -3.5535 -2.3769 -2.3769 2.8867 2.8867 2.9158 2.9158 4.4637 4.4637 4.8017 4.8017 5.0533 5.0533 5.8040 5.8040 8.3645 8.3645 9.0050 9.0050 9.3153 9.3153 9.4798 9.4798 k = 0.1242 0.2151 0.2909 ( 3884 PWs) bands (ev): -34.3832 -34.3832 -15.6631 -15.6631 -15.2998 -15.2998 -15.2708 -15.2708 -3.5962 -3.5962 -2.4168 -2.4168 2.9278 2.9278 3.0299 3.0299 4.5393 4.5393 4.8907 4.8907 5.0167 5.0167 5.8724 5.8724 8.3668 8.3668 9.0096 9.0096 9.3116 9.3116 9.4867 9.4867 k = 0.1176 0.2038 0.2909 ( 3888 PWs) bands (ev): -34.3833 -34.3833 -15.6625 -15.6625 -15.2994 -15.2994 -15.2696 -15.2696 -3.6370 -3.6370 -2.4554 -2.4554 2.9440 2.9440 3.1659 3.1659 4.6209 4.6209 4.9636 4.9636 4.9992 4.9992 5.9368 5.9368 8.3609 8.3609 9.0020 9.0020 9.3170 9.3170 9.5103 9.5103 k = 0.1111 0.1925 0.2909 ( 3880 PWs) bands (ev): -34.3835 -34.3835 -15.6618 -15.6618 -15.2990 -15.2990 -15.2683 -15.2683 -3.6758 -3.6758 -2.4925 -2.4925 2.9551 2.9551 3.3038 3.3038 4.7075 4.7075 4.9439 4.9439 5.0778 5.0778 5.9969 5.9969 8.3473 8.3473 8.9847 8.9847 9.3314 9.3314 9.5479 9.5479 k = 0.1046 0.1811 0.2909 ( 3868 PWs) bands (ev): -34.3836 -34.3836 -15.6611 -15.6611 -15.2985 -15.2985 -15.2670 -15.2670 -3.7126 -3.7126 -2.5280 -2.5280 2.9623 2.9623 3.4423 3.4423 4.7965 4.7965 4.9181 4.9181 5.1679 5.1679 6.0525 6.0525 8.3261 8.3261 8.9611 8.9611 9.3542 9.3542 9.5962 9.5962 k = 0.0980 0.1698 0.2909 ( 3876 PWs) bands (ev): -34.3837 -34.3837 -15.6605 -15.6605 -15.2982 -15.2982 -15.2658 -15.2658 -3.7474 -3.7474 -2.5617 -2.5617 2.9664 2.9664 3.5805 3.5805 4.8671 4.8671 4.9178 4.9178 5.2587 5.2587 6.1034 6.1034 8.2977 8.2977 8.9338 8.9338 9.3843 9.3843 9.6520 9.6520 k = 0.0915 0.1585 0.2909 ( 3884 PWs) bands (ev): -34.3839 -34.3839 -15.6600 -15.6600 -15.2979 -15.2979 -15.2646 -15.2646 -3.7800 -3.7800 -2.5937 -2.5937 2.9679 2.9679 3.7166 3.7166 4.8645 4.8645 4.9982 4.9982 5.3496 5.3496 6.1497 6.1497 8.2621 8.2621 8.9050 8.9050 9.4189 9.4189 9.7129 9.7129 k = 0.0850 0.1472 0.2909 ( 3880 PWs) bands (ev): -34.3840 -34.3840 -15.6594 -15.6594 -15.2975 -15.2975 -15.2634 -15.2634 -3.8106 -3.8106 -2.6238 -2.6238 2.9675 2.9675 3.8484 3.8484 4.8560 4.8560 5.0929 5.0929 5.4406 5.4406 6.1914 6.1914 8.2191 8.2191 8.8759 8.8759 9.4518 9.4518 9.7743 9.7743 k = 0.0784 0.1358 0.2909 ( 3876 PWs) bands (ev): -34.3841 -34.3841 -15.6589 -15.6589 -15.2972 -15.2972 -15.2623 -15.2623 -3.8389 -3.8389 -2.6519 -2.6519 2.9657 2.9657 3.9727 3.9727 4.8572 4.8572 5.1876 5.1876 5.5319 5.5319 6.2286 6.2286 8.1682 8.1682 8.8475 8.8475 9.4647 9.4647 9.7647 9.7657 k = 0.0719 0.1245 0.2909 ( 3884 PWs) bands (ev): -34.3842 -34.3842 -15.6584 -15.6584 -15.2970 -15.2970 -15.2613 -15.2613 -3.8651 -3.8651 -2.6780 -2.6780 2.9628 2.9628 4.0848 4.0848 4.8735 4.8735 5.2795 5.2795 5.6237 5.6237 6.2614 6.2614 8.1086 8.1086 8.8203 8.8203 9.4247 9.4247 9.6778 9.6778 k = 0.0654 0.1132 0.2909 ( 3880 PWs) bands (ev): -34.3843 -34.3843 -15.6579 -15.6579 -15.2967 -15.2967 -15.2603 -15.2603 -3.8891 -3.8891 -2.7020 -2.7020 2.9592 2.9592 4.1793 4.1793 4.9100 4.9100 5.3668 5.3668 5.7162 5.7162 6.2903 6.2903 8.0394 8.0394 8.7948 8.7948 9.3369 9.3369 9.5732 9.5732 k = 0.0588 0.1019 0.2909 ( 3880 PWs) bands (ev): -34.3844 -34.3844 -15.6575 -15.6575 -15.2965 -15.2965 -15.2594 -15.2594 -3.9108 -3.9108 -2.7239 -2.7239 2.9553 2.9553 4.2520 4.2520 4.9705 4.9705 5.4479 5.4479 5.8091 5.8091 6.3153 6.3153 7.9598 7.9598 8.7714 8.7714 9.2362 9.2362 9.4665 9.4665 k = 0.0523 0.0906 0.2909 ( 3880 PWs) bands (ev): -34.3845 -34.3845 -15.6572 -15.6572 -15.2963 -15.2963 -15.2585 -15.2585 -3.9303 -3.9303 -2.7436 -2.7436 2.9512 2.9512 4.3023 4.3023 5.0548 5.0548 5.5217 5.5217 5.9015 5.9015 6.3369 6.3369 7.8698 7.8698 8.7503 8.7503 9.1398 9.1398 9.3601 9.3601 k = 0.0458 0.0792 0.2909 ( 3884 PWs) bands (ev): -34.3846 -34.3846 -15.6568 -15.6568 -15.2962 -15.2962 -15.2577 -15.2577 -3.9476 -3.9476 -2.7610 -2.7610 2.9472 2.9472 4.3339 4.3339 5.1579 5.1579 5.5876 5.5876 5.9918 5.9918 6.3555 6.3555 7.7700 7.7700 8.7319 8.7319 9.0542 9.0542 9.2559 9.2559 k = 0.0392 0.0679 0.2909 ( 3880 PWs) bands (ev): -34.3847 -34.3847 -15.6565 -15.6565 -15.2960 -15.2960 -15.2571 -15.2571 -3.9626 -3.9626 -2.7762 -2.7762 2.9434 2.9434 4.3522 4.3522 5.2728 5.2728 5.6453 5.6453 6.0780 6.0780 6.3715 6.3715 7.6629 7.6629 8.7163 8.7163 8.9817 8.9817 9.1561 9.1561 k = 0.0327 0.0566 0.2909 ( 3892 PWs) bands (ev): -34.3847 -34.3847 -15.6563 -15.6563 -15.2959 -15.2959 -15.2565 -15.2565 -3.9753 -3.9753 -2.7891 -2.7891 2.9400 2.9400 4.3620 4.3620 5.3919 5.3919 5.6951 5.6951 6.1569 6.1569 6.3857 6.3857 7.5519 7.5519 8.7039 8.7039 8.9224 8.9224 9.0630 9.0630 k = 0.0261 0.0453 0.2909 ( 3894 PWs) bands (ev): -34.3848 -34.3848 -15.6561 -15.6561 -15.2959 -15.2959 -15.2560 -15.2560 -3.9857 -3.9857 -2.7997 -2.7997 2.9371 2.9371 4.3667 4.3667 5.5076 5.5076 5.7376 5.7376 6.2247 6.2247 6.3991 6.3991 7.4423 7.4423 8.6952 8.6952 8.8759 8.8759 8.9791 8.9791 k = 0.0196 0.0340 0.2909 ( 3894 PWs) bands (ev): -34.3848 -34.3848 -15.6560 -15.6560 -15.2958 -15.2958 -15.2556 -15.2556 -3.9938 -3.9938 -2.8080 -2.8080 2.9347 2.9347 4.3687 4.3687 5.6109 5.6109 5.7742 5.7742 6.2770 6.2770 6.4131 6.4131 7.3411 7.3411 8.6904 8.6904 8.8411 8.8411 8.9074 8.9074 k = 0.0131 0.0226 0.2909 ( 3898 PWs) bands (ev): -34.3848 -34.3848 -15.6559 -15.6559 -15.2957 -15.2957 -15.2554 -15.2554 -3.9995 -3.9995 -2.8139 -2.8139 2.9330 2.9330 4.3693 4.3693 5.6898 5.6898 5.8081 5.8081 6.3106 6.3106 6.4282 6.4282 7.2570 7.2570 8.6898 8.6898 8.8168 8.8168 8.8508 8.8508 k = 0.0065 0.0113 0.2909 ( 3902 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2957 -15.2957 -15.2552 -15.2552 -4.0030 -4.0030 -2.8174 -2.8174 2.9319 2.9319 4.3693 4.3693 5.7343 5.7343 5.8382 5.8382 6.3272 6.3272 6.4412 6.4412 7.2003 7.2003 8.6923 8.6923 8.8013 8.8013 8.8139 8.8139 k = 0.0000 0.0000 0.2909 ( 3906 PWs) bands (ev): -34.3849 -34.3849 -15.6558 -15.6558 -15.2957 -15.2957 -15.2552 -15.2552 -4.0042 -4.0042 -2.8186 -2.8186 2.9316 2.9316 4.3693 4.3693 5.7475 5.7475 5.8515 5.8515 6.3318 6.3318 6.4464 6.4464 7.1801 7.1801 8.6942 8.6942 8.7936 8.7936 8.8029 8.8029 k = 0.5000 0.2887 0.2909 ( 3824 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4768 -2.4768 -1.6912 -1.6912 0.9008 0.9008 1.3432 1.3432 4.2409 4.2409 4.3169 4.3169 5.6681 5.6681 5.8002 5.8002 7.2897 7.2897 7.3826 7.3826 8.1493 8.1493 8.7259 8.7259 k = 0.5000 0.2887 0.2777 ( 3828 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4768 -2.4768 -1.6915 -1.6915 0.9003 0.9003 1.3462 1.3462 4.2404 4.2404 4.3143 4.3143 5.6635 5.6635 5.7977 5.7977 7.2436 7.2436 7.4360 7.4360 8.1447 8.1447 8.7405 8.7405 k = 0.5000 0.2887 0.2645 ( 3826 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4768 -2.4768 -1.6924 -1.6924 0.8987 0.8987 1.3552 1.3552 4.2384 4.2384 4.3072 4.3072 5.6496 5.6496 5.7908 5.7908 7.1766 7.1766 7.5247 7.5247 8.1330 8.1330 8.7820 8.7820 k = 0.5000 0.2887 0.2513 ( 3822 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2833 -15.2833 -2.4768 -2.4768 -1.6939 -1.6939 0.8963 0.8963 1.3698 1.3698 4.2333 4.2333 4.2974 4.2974 5.6253 5.6253 5.7805 5.7805 7.1141 7.1141 7.6223 7.6223 8.1191 8.1191 8.8456 8.8456 k = 0.5000 0.2887 0.2380 ( 3822 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2833 -15.2833 -2.4768 -2.4768 -1.6959 -1.6959 0.8934 0.8934 1.3895 1.3895 4.2222 4.2222 4.2885 4.2885 5.5902 5.5902 5.7682 5.7682 7.0586 7.0586 7.7252 7.7252 8.1082 8.1082 8.9259 8.9259 k = 0.5000 0.2887 0.2248 ( 3822 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2833 -15.2833 -2.4768 -2.4768 -1.6985 -1.6985 0.8904 0.8904 1.4139 1.4139 4.2027 4.2027 4.2836 4.2836 5.5442 5.5442 5.7549 5.7549 7.0100 7.0100 7.8310 7.8310 8.1046 8.1046 9.0187 9.0187 k = 0.5000 0.2887 0.2116 ( 3818 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2833 -15.2833 -2.4768 -2.4768 -1.7014 -1.7014 0.8876 0.8876 1.4422 1.4422 4.1756 4.1756 4.2827 4.2827 5.4886 5.4886 5.7409 5.7409 6.9674 6.9674 7.9371 7.9371 8.1128 8.1128 9.1205 9.1205 k = 0.5000 0.2887 0.1984 ( 3832 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4767 -2.4767 -1.7048 -1.7048 0.8851 0.8851 1.4738 1.4738 4.1430 4.1430 4.2845 4.2845 5.4247 5.4247 5.7264 5.7264 6.9297 6.9297 8.0347 8.0347 8.1415 8.1415 9.2286 9.2286 k = 0.5000 0.2887 0.1851 ( 3846 PWs) bands (ev): -34.3806 -34.3806 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4767 -2.4767 -1.7085 -1.7085 0.8833 0.8833 1.5082 1.5082 4.1069 4.1069 4.2880 4.2880 5.3545 5.3545 5.7114 5.7114 6.8959 6.8959 8.1032 8.1032 8.2113 8.2113 9.3407 9.3407 k = 0.5000 0.2887 0.1719 ( 3844 PWs) bands (ev): -34.3806 -34.3806 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4767 -2.4767 -1.7124 -1.7124 0.8821 0.8821 1.5448 1.5448 4.0687 4.0687 4.2926 4.2926 5.2799 5.2799 5.6961 5.6961 6.8650 6.8650 8.1505 8.1505 8.3132 8.3132 9.4543 9.4543 k = 0.5000 0.2887 0.1587 ( 3848 PWs) bands (ev): -34.3806 -34.3806 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4766 -2.4766 -1.7165 -1.7165 0.8817 0.8817 1.5829 1.5829 4.0295 4.0295 4.2978 4.2978 5.2027 5.2027 5.6806 5.6806 6.8364 6.8364 8.1984 8.1984 8.4239 8.4239 9.5670 9.5670 k = 0.5000 0.2887 0.1455 ( 3848 PWs) bands (ev): -34.3806 -34.3806 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4766 -2.4766 -1.7206 -1.7206 0.8821 0.8821 1.6219 1.6219 3.9904 3.9904 4.3035 4.3035 5.1246 5.1246 5.6650 5.6650 6.8098 6.8098 8.2523 8.2523 8.5357 8.5357 9.6764 9.6764 k = 0.5000 0.2887 0.1322 ( 3850 PWs) bands (ev): -34.3806 -34.3806 -15.6764 -15.6764 -15.3154 -15.3154 -15.2834 -15.2834 -2.4766 -2.4766 -1.7248 -1.7248 0.8831 0.8831 1.6611 1.6611 3.9522 3.9522 4.3095 4.3095 5.0471 5.0471 5.6496 5.6496 6.7850 6.7850 8.3127 8.3127 8.6457 8.6457 9.7796 9.7796 k = 0.5000 0.2887 0.1190 ( 3844 PWs) bands (ev): -34.3806 -34.3806 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4765 -2.4765 -1.7288 -1.7288 0.8846 0.8846 1.6999 1.6999 3.9157 3.9157 4.3155 4.3155 4.9717 4.9717 5.6347 5.6347 6.7621 6.7621 8.3787 8.3787 8.7517 8.7517 9.8741 9.8741 k = 0.5000 0.2887 0.1058 ( 3836 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4764 -2.4764 -1.7327 -1.7327 0.8866 0.8866 1.7376 1.7376 3.8814 3.8814 4.3215 4.3215 4.8997 4.8997 5.6204 5.6204 6.7410 6.7410 8.4491 8.4491 8.8514 8.8514 9.9574 9.9574 k = 0.5000 0.2887 0.0926 ( 3848 PWs) bands (ev): -34.3806 -34.3806 -15.6764 -15.6764 -15.3154 -15.3154 -15.2834 -15.2834 -2.4764 -2.4764 -1.7363 -1.7363 0.8889 0.8889 1.7734 1.7734 3.8500 3.8500 4.3272 4.3272 4.8323 4.8323 5.6070 5.6070 6.7220 6.7220 8.5226 8.5226 8.9424 8.9424 10.0279 10.0279 k = 0.5000 0.2887 0.0793 ( 3842 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4763 -2.4763 -1.7396 -1.7396 0.8913 0.8913 1.8066 1.8066 3.8220 3.8220 4.3325 4.3325 4.7709 4.7709 5.5948 5.5948 6.7051 6.7051 8.5974 8.5974 9.0217 9.0217 10.0853 10.0853 k = 0.5000 0.2887 0.0661 ( 3854 PWs) bands (ev): -34.3806 -34.3806 -15.6764 -15.6764 -15.3154 -15.3154 -15.2834 -15.2834 -2.4763 -2.4763 -1.7425 -1.7425 0.8936 0.8936 1.8364 1.8364 3.7977 3.7977 4.3373 4.3373 4.7165 4.7165 5.5841 5.5841 6.6906 6.6906 8.6717 8.6717 9.0866 9.0866 10.1307 10.1308 k = 0.5000 0.2887 0.0529 ( 3848 PWs) bands (ev): -34.3806 -34.3806 -15.6764 -15.6764 -15.3154 -15.3154 -15.2834 -15.2834 -2.4762 -2.4762 -1.7450 -1.7450 0.8958 0.8958 1.8620 1.8620 3.7775 3.7775 4.3415 4.3415 4.6702 4.6702 5.5750 5.5750 6.6786 6.6786 8.7430 8.7430 9.1347 9.1347 10.1663 10.1663 k = 0.5000 0.2887 0.0397 ( 3838 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4762 -2.4762 -1.7469 -1.7469 0.8977 0.8977 1.8827 1.8827 3.7616 3.7616 4.3448 4.3448 4.6331 4.6331 5.5677 5.5677 6.6691 6.6691 8.8081 8.8081 9.1654 9.1654 10.1941 10.1941 k = 0.5000 0.2887 0.0264 ( 3838 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4762 -2.4762 -1.7483 -1.7483 0.8991 0.8991 1.8980 1.8980 3.7501 3.7501 4.3473 4.3473 4.6058 4.6058 5.5623 5.5623 6.6623 6.6623 8.8626 8.8626 9.1806 9.1806 10.2148 10.2148 k = 0.5000 0.2887 0.0132 ( 3834 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4762 -2.4762 -1.7492 -1.7492 0.8999 0.8999 1.9074 1.9074 3.7432 3.7432 4.3488 4.3488 4.5892 4.5892 5.5591 5.5591 6.6581 6.6581 8.9002 8.9002 9.1850 9.1850 10.2280 10.2280 k = 0.5000 0.2887-0.0000 ( 3834 PWs) bands (ev): -34.3805 -34.3805 -15.6764 -15.6764 -15.3153 -15.3153 -15.2834 -15.2834 -2.4762 -2.4762 -1.7495 -1.7495 0.9002 0.9002 1.9106 1.9106 3.7409 3.7409 4.3493 4.3493 4.5836 4.5836 5.5580 5.5580 6.6568 6.6568 8.9139 8.9139 9.1853 9.1853 10.2326 10.2326 k = 0.3333 0.5774-0.0000 ( 3852 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.9033 -1.9033 -1.9020 -1.9020 1.4877 1.4877 1.5231 1.5231 2.3328 2.3328 4.3150 4.3150 4.3849 4.3849 4.3996 4.3996 8.4025 8.4025 9.6326 9.6326 9.6330 9.6330 10.2623 10.2624 k = 0.3333 0.5774 0.0132 ( 3846 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.9032 -1.9032 -1.9019 -1.9019 1.4866 1.4866 1.5220 1.5220 2.3339 2.3339 4.3128 4.3128 4.3879 4.3879 4.4018 4.4018 8.4082 8.4082 9.6168 9.6168 9.6177 9.6177 10.2758 10.2758 k = 0.3333 0.5774 0.0264 ( 3840 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3020 -15.3020 -1.9030 -1.9030 -1.9017 -1.9017 1.4836 1.4836 1.5188 1.5188 2.3371 2.3371 4.3057 4.3057 4.3970 4.3970 4.4090 4.4090 8.4251 8.4251 9.5728 9.5728 9.5751 9.5751 10.3127 10.3128 k = 0.3333 0.5774 0.0397 ( 3840 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3020 -15.3020 -1.9026 -1.9026 -1.9013 -1.9013 1.4785 1.4785 1.5136 1.5136 2.3425 2.3425 4.2927 4.2927 4.4120 4.4120 4.4220 4.4220 8.4529 8.4529 9.5082 9.5082 9.5118 9.5118 10.3497 10.3656 k = 0.3333 0.5774 0.0529 ( 3834 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3020 -15.3020 -1.9021 -1.9021 -1.9008 -1.9008 1.4717 1.4717 1.5064 1.5064 2.3499 2.3499 4.2738 4.2738 4.4327 4.4327 4.4412 4.4412 8.4914 8.4914 9.4298 9.4298 9.4344 9.4344 10.3535 10.3535 k = 0.3333 0.5774 0.0661 ( 3846 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.9015 -1.9015 -1.9001 -1.9001 1.4632 1.4632 1.4976 1.4976 2.3594 2.3594 4.2491 4.2491 4.4588 4.4588 4.4665 4.4665 8.5399 8.5399 9.3423 9.3423 9.3476 9.3476 10.3593 10.3593 k = 0.3333 0.5774 0.0793 ( 3864 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3039 -15.3039 -15.3021 -15.3021 -1.9008 -1.9008 -1.8994 -1.8994 1.4533 1.4533 1.4873 1.4873 2.3708 2.3708 4.2195 4.2195 4.4898 4.4898 4.4972 4.4972 8.5978 8.5978 9.2490 9.2490 9.2545 9.2545 10.3660 10.3660 k = 0.3333 0.5774 0.0926 ( 3864 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3039 -15.3039 -15.3021 -15.3021 -1.8999 -1.8999 -1.8985 -1.8985 1.4422 1.4422 1.4758 1.4758 2.3841 2.3841 4.1857 4.1857 4.5252 4.5252 4.5328 4.5328 8.6644 8.6644 9.1520 9.1520 9.1575 9.1575 10.3736 10.3736 k = 0.3333 0.5774 0.1058 ( 3852 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.8990 -1.8990 -1.8975 -1.8975 1.4302 1.4302 1.4633 1.4633 2.3991 2.3991 4.1483 4.1483 4.5647 4.5647 4.5726 4.5726 8.7389 8.7389 9.0530 9.0530 9.0583 9.0583 10.3820 10.3820 k = 0.3333 0.5774 0.1190 ( 3846 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.8980 -1.8980 -1.8965 -1.8965 1.4176 1.4176 1.4502 1.4502 2.4156 2.4156 4.1083 4.1083 4.6074 4.6074 4.6160 4.6160 8.8202 8.8202 8.9532 8.9532 8.9583 8.9583 10.3907 10.3907 k = 0.3333 0.5774 0.1322 ( 3846 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.8970 -1.8970 -1.8955 -1.8955 1.4046 1.4046 1.4368 1.4368 2.4335 2.4335 4.0664 4.0664 4.6528 4.6528 4.6621 4.6621 8.8539 8.8539 8.8561 8.8561 8.9100 8.9100 10.3996 10.3996 k = 0.3333 0.5774 0.1455 ( 3837 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3020 -15.3020 -1.8959 -1.8959 -1.8944 -1.8944 1.3916 1.3916 1.4232 1.4232 2.4525 2.4525 4.0234 4.0234 4.7000 4.7000 4.7102 4.7102 8.7561 8.7561 8.7587 8.7587 9.0015 9.0015 10.4083 10.4083 k = 0.3333 0.5774 0.1587 ( 3849 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.8949 -1.8949 -1.8933 -1.8933 1.3787 1.3787 1.4099 1.4099 2.4723 2.4723 3.9800 3.9800 4.7483 4.7483 4.7595 4.7595 8.6609 8.6609 8.6627 8.6627 9.0981 9.0981 10.4163 10.4163 k = 0.3333 0.5774 0.1719 ( 3849 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.8939 -1.8939 -1.8922 -1.8922 1.3663 1.3663 1.3970 1.3970 2.4926 2.4926 3.9371 3.9371 4.7967 4.7967 4.8089 4.8089 8.5695 8.5695 8.5704 8.5704 9.1975 9.1975 10.4233 10.4233 k = 0.3333 0.5774 0.1851 ( 3843 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.8929 -1.8929 -1.8912 -1.8912 1.3545 1.3545 1.3849 1.3849 2.5131 2.5131 3.8954 3.8954 4.8443 4.8443 4.8576 4.8576 8.4830 8.4830 8.4831 8.4831 9.2982 9.2982 10.4288 10.4288 k = 0.3333 0.5774 0.1984 ( 3825 PWs) bands (ev): -34.3800 -34.3800 -15.6779 -15.6779 -15.3038 -15.3038 -15.3020 -15.3020 -1.8919 -1.8919 -1.8902 -1.8902 1.3436 1.3436 1.3736 1.3736 2.5332 2.5332 3.8558 3.8558 4.8900 4.8900 4.9043 4.9043 8.4017 8.4017 8.4027 8.4027 9.3988 9.3988 10.4321 10.4321 k = 0.3333 0.5774 0.2116 ( 3831 PWs) bands (ev): -34.3800 -34.3800 -15.6779 -15.6779 -15.3038 -15.3038 -15.3020 -15.3020 -1.8911 -1.8911 -1.8893 -1.8893 1.3338 1.3338 1.3635 1.3635 2.5524 2.5524 3.8190 3.8190 4.9328 4.9328 4.9481 4.9481 8.3276 8.3276 8.3296 8.3296 9.4972 9.4972 10.4327 10.4327 k = 0.3333 0.5774 0.2248 ( 3831 PWs) bands (ev): -34.3800 -34.3800 -15.6779 -15.6779 -15.3038 -15.3038 -15.3020 -15.3020 -1.8903 -1.8903 -1.8885 -1.8885 1.3252 1.3252 1.3546 1.3546 2.5702 2.5702 3.7859 3.7859 4.9716 4.9716 4.9878 4.9878 8.2622 8.2622 8.2651 8.2651 9.5910 9.5910 10.4302 10.4302 k = 0.3333 0.5774 0.2380 ( 3834 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3020 -15.3020 -1.8897 -1.8897 -1.8879 -1.8879 1.3180 1.3180 1.3471 1.3471 2.5859 2.5859 3.7574 3.7574 5.0052 5.0052 5.0222 5.0222 8.2066 8.2066 8.2103 8.2103 9.6775 9.6775 10.4244 10.4244 k = 0.3333 0.5774 0.2513 ( 3843 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.8892 -1.8892 -1.8874 -1.8874 1.3123 1.3123 1.3412 1.3412 2.5990 2.5990 3.7341 3.7341 5.0326 5.0326 5.0503 5.0503 8.1619 8.1619 8.1664 8.1664 9.7530 9.7530 10.4161 10.4161 k = 0.3333 0.5774 0.2645 ( 3840 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3021 -15.3021 -1.8888 -1.8888 -1.8870 -1.8870 1.3081 1.3081 1.3369 1.3369 2.6089 2.6089 3.7170 3.7170 5.0529 5.0529 5.0712 5.0712 8.1293 8.1293 8.1342 8.1342 9.8129 9.8129 10.4068 10.4068 k = 0.3333 0.5774 0.2777 ( 3828 PWs) bands (ev): -34.3800 -34.3800 -15.6779 -15.6779 -15.3038 -15.3038 -15.3020 -15.3020 -1.8886 -1.8886 -1.8867 -1.8867 1.3056 1.3056 1.3343 1.3343 2.6150 2.6150 3.7064 3.7064 5.0654 5.0654 5.0840 5.0840 8.1093 8.1093 8.1146 8.1146 9.8519 9.8519 10.3993 10.3993 k = 0.3333 0.5774 0.2909 ( 3834 PWs) bands (ev): -34.3800 -34.3800 -15.6780 -15.6780 -15.3038 -15.3038 -15.3020 -15.3020 -1.8885 -1.8885 -1.8867 -1.8867 1.3047 1.3047 1.3334 1.3334 2.6171 2.6171 3.7029 3.7029 5.0696 5.0696 5.0883 5.0883 8.1026 8.1026 8.1080 8.1080 9.8656 9.8656 10.3963 10.3963 Writing output data file CaxAlGex2.save init_run : 0.25s CPU 1.65s WALL ( 1 calls) electrons : 127.08s CPU 129.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 127.07s CPU 129.44s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 317 calls) cegterg : 119.17s CPU 121.11s WALL ( 777 calls) Called by sum_band: Called by *egterg: h_psi : 62.14s CPU 63.48s WALL ( 13368 calls) s_psi : 4.22s CPU 4.20s WALL ( 13368 calls) g_psi : 0.17s CPU 0.22s WALL ( 12274 calls) cdiaghg : 46.96s CPU 47.91s WALL ( 12591 calls) cegterg:over : 3.83s CPU 3.82s WALL ( 12274 calls) cegterg:upda : 3.49s CPU 3.44s WALL ( 12274 calls) cegterg:last : 1.88s CPU 1.91s WALL ( 1909 calls) cdiaghg:chol : 2.50s CPU 2.57s WALL ( 12591 calls) cdiaghg:inve : 1.15s CPU 1.16s WALL ( 12591 calls) cdiaghg:para : 2.74s CPU 2.81s WALL ( 25182 calls) Called by h_psi: h_psi:vloc : 52.60s CPU 53.73s WALL ( 13368 calls) h_psi:vnl : 9.38s CPU 9.58s WALL ( 13368 calls) add_vuspsi : 4.86s CPU 4.90s WALL ( 13368 calls) General routines calbec : 4.48s CPU 4.65s WALL ( 13368 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 49.48s CPU 50.45s WALL ( 742052 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.13s WALL ( 634 calls) Parallel routines fft_scatter : 19.54s CPU 19.95s WALL ( 742075 calls) PWSCF : 2m17.67s CPU 2m32.06s WALL This run was terminated on: 18:28:46 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=