Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:16: 9 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: ./BaxNiPx2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 61 43 12 1057 630 102 Max 62 44 13 1058 646 106 Sum 2211 1571 463 38067 22947 3765 bravais-lattice index = 14 lattice parameter (alat) = 12.3510 a.u. unit-cell volume = 621.3242 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.350990 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.817653 celldm(5)= -0.817653 celldm(6)= 0.635306 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.635306 0.772260 0.000000 ) a(3) = ( -0.817653 -0.386130 0.427021 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.822658 1.170903 ) b(2) = ( 0.000000 1.294900 1.170903 ) b(3) = ( 0.000000 0.000000 2.341805 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ba 10.00 137.32700 Ba( 1.00) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 1.00) 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 354 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0000000 0.0000000 0.0205422), wk = 0.0028249 k( 3) = ( 0.0000000 0.0000000 0.0410843), wk = 0.0028249 k( 4) = ( 0.0000000 0.0000000 0.0616265), wk = 0.0028249 k( 5) = ( 0.0000000 0.0000000 0.0821686), wk = 0.0028249 k( 6) = ( 0.0000000 0.0000000 0.1027108), wk = 0.0028249 k( 7) = ( 0.0000000 0.0000000 0.1232529), wk = 0.0028249 k( 8) = ( 0.0000000 0.0000000 0.1437951), wk = 0.0028249 k( 9) = ( 0.0000000 0.0000000 0.1643372), wk = 0.0028249 k( 10) = ( 0.0000000 0.0000000 0.1848794), wk = 0.0028249 k( 11) = ( 0.0000000 0.0000000 0.2054215), wk = 0.0028249 k( 12) = ( 0.0000000 0.0000000 0.2259637), wk = 0.0028249 k( 13) = ( 0.0000000 0.0000000 0.2465058), wk = 0.0028249 k( 14) = ( 0.0000000 0.0000000 0.2670480), wk = 0.0028249 k( 15) = ( 0.0000000 0.0000000 0.2875901), wk = 0.0028249 k( 16) = ( 0.0000000 0.0000000 0.3081323), wk = 0.0028249 k( 17) = ( 0.0000000 0.0000000 0.3286745), wk = 0.0028249 k( 18) = ( 0.0000000 0.0000000 0.3492166), wk = 0.0028249 k( 19) = ( 0.0000000 0.0000000 0.3697588), wk = 0.0028249 k( 20) = ( 0.0000000 0.0000000 0.3903009), wk = 0.0028249 k( 21) = ( 0.0000000 0.0000000 0.4108431), wk = 0.0028249 k( 22) = ( 0.0000000 0.0000000 0.4313852), wk = 0.0028249 k( 23) = ( 0.0000000 0.0000000 0.4519274), wk = 0.0028249 k( 24) = ( 0.0000000 0.0000000 0.4724695), wk = 0.0028249 k( 25) = ( 0.0000000 0.0000000 0.4930117), wk = 0.0028249 k( 26) = ( 0.0000000 0.0000000 0.5135538), wk = 0.0028249 k( 27) = ( 0.0000000 0.0000000 0.5340960), wk = 0.0028249 k( 28) = ( 0.0000000 0.0000000 0.5546381), wk = 0.0028249 k( 29) = ( 0.0000000 0.0000000 0.5751803), wk = 0.0028249 k( 30) = ( 0.0000000 0.0000000 0.5957224), wk = 0.0028249 k( 31) = ( 0.0000000 0.0000000 0.6162646), wk = 0.0028249 k( 32) = ( 0.0000000 0.0000000 0.6368067), wk = 0.0028249 k( 33) = ( 0.0000000 0.0000000 0.6573489), wk = 0.0028249 k( 34) = ( 0.0000000 0.0000000 0.6778910), wk = 0.0028249 k( 35) = ( 0.0000000 0.0000000 0.6984332), wk = 0.0028249 k( 36) = ( 0.0000000 0.0000000 0.7189753), wk = 0.0028249 k( 37) = ( 0.0000000 0.0000000 0.7395175), wk = 0.0028249 k( 38) = ( 0.0000000 0.0000000 0.7600596), wk = 0.0028249 k( 39) = ( 0.0000000 0.0000000 0.7806018), wk = 0.0028249 k( 40) = ( 0.0000000 0.0000000 0.8011440), wk = 0.0028249 k( 41) = ( 0.0000000 0.0000000 0.8216861), wk = 0.0028249 k( 42) = ( 0.0000000 0.0000000 0.8422283), wk = 0.0028249 k( 43) = ( 0.0000000 0.0000000 0.8627704), wk = 0.0028249 k( 44) = ( 0.0000000 0.0000000 0.8833126), wk = 0.0028249 k( 45) = ( 0.0000000 0.0000000 0.9038547), wk = 0.0028249 k( 46) = ( 0.0000000 0.0000000 0.9243969), wk = 0.0028249 k( 47) = ( 0.0000000 0.0000000 0.9449390), wk = 0.0028249 k( 48) = ( 0.0000000 0.0000000 0.9654812), wk = 0.0028249 k( 49) = ( 0.0000000 0.0000000 0.9860233), wk = 0.0028249 k( 50) = ( 0.0000000 0.0000000 1.0065655), wk = 0.0028249 k( 51) = ( 0.0000000 0.0000000 1.0271076), wk = 0.0028249 k( 52) = ( 0.0000000 0.0000000 1.0476498), wk = 0.0028249 k( 53) = ( 0.0000000 0.0000000 1.0681919), wk = 0.0028249 k( 54) = ( 0.0000000 0.0000000 1.0887341), wk = 0.0028249 k( 55) = ( 0.0000000 0.0000000 1.1092763), wk = 0.0028249 k( 56) = ( 0.0000000 0.0000000 1.1298184), wk = 0.0028249 k( 57) = ( 0.0000000 0.0000000 1.1503606), wk = 0.0028249 k( 58) = ( 0.0000000 0.0000000 1.1709027), wk = 0.0028249 k( 59) = ( 0.0000000 0.0000000 1.1709027), wk = 0.0028249 k( 60) = ( -0.0079647 0.0168658 1.1709027), wk = 0.0028249 k( 61) = ( -0.0159295 0.0337316 1.1709027), wk = 0.0028249 k( 62) = ( -0.0238942 0.0505974 1.1709027), wk = 0.0028249 k( 63) = ( -0.0318589 0.0674632 1.1709027), wk = 0.0028249 k( 64) = ( -0.0398237 0.0843289 1.1709027), wk = 0.0028249 k( 65) = ( -0.0477884 0.1011947 1.1709027), wk = 0.0028249 k( 66) = ( -0.0557531 0.1180605 1.1709027), wk = 0.0028249 k( 67) = ( -0.0557531 0.1180605 1.1709027), wk = 0.0028249 k( 68) = ( -0.0619232 0.1311260 1.1564535), wk = 0.0028249 k( 69) = ( -0.0680933 0.1441916 1.1420044), wk = 0.0028249 k( 70) = ( -0.0742634 0.1572571 1.1275552), wk = 0.0028249 k( 71) = ( -0.0804335 0.1703227 1.1131061), wk = 0.0028249 k( 72) = ( -0.0866036 0.1833882 1.0986569), wk = 0.0028249 k( 73) = ( -0.0927737 0.1964537 1.0842077), wk = 0.0028249 k( 74) = ( -0.0989438 0.2095193 1.0697586), wk = 0.0028249 k( 75) = ( -0.1051139 0.2225848 1.0553094), wk = 0.0028249 k( 76) = ( -0.1112840 0.2356503 1.0408602), wk = 0.0028249 k( 77) = ( -0.1174541 0.2487159 1.0264111), wk = 0.0028249 k( 78) = ( -0.1236242 0.2617814 1.0119619), wk = 0.0028249 k( 79) = ( -0.1297943 0.2748469 0.9975128), wk = 0.0028249 k( 80) = ( -0.1359644 0.2879125 0.9830636), wk = 0.0028249 k( 81) = ( -0.1421345 0.3009780 0.9686144), wk = 0.0028249 k( 82) = ( -0.1483046 0.3140436 0.9541653), wk = 0.0028249 k( 83) = ( -0.1544747 0.3271091 0.9397161), wk = 0.0028249 k( 84) = ( -0.1606448 0.3401746 0.9252669), wk = 0.0028249 k( 85) = ( -0.1668148 0.3532402 0.9108178), wk = 0.0028249 k( 86) = ( -0.1729849 0.3663057 0.8963686), wk = 0.0028249 k( 87) = ( -0.1791550 0.3793712 0.8819195), wk = 0.0028249 k( 88) = ( -0.1853251 0.3924368 0.8674703), wk = 0.0028249 k( 89) = ( -0.1914952 0.4055023 0.8530211), wk = 0.0028249 k( 90) = ( -0.1976653 0.4185678 0.8385720), wk = 0.0028249 k( 91) = ( -0.2038354 0.4316334 0.8241228), wk = 0.0028249 k( 92) = ( -0.2100055 0.4446989 0.8096737), wk = 0.0028249 k( 93) = ( -0.2161756 0.4577644 0.7952245), wk = 0.0028249 k( 94) = ( -0.2223457 0.4708300 0.7807753), wk = 0.0028249 k( 95) = ( -0.2285158 0.4838955 0.7663262), wk = 0.0028249 k( 96) = ( -0.2346859 0.4969610 0.7518770), wk = 0.0028249 k( 97) = ( -0.2408560 0.5100266 0.7374278), wk = 0.0028249 k( 98) = ( -0.2470261 0.5230921 0.7229787), wk = 0.0028249 k( 99) = ( -0.2531962 0.5361577 0.7085295), wk = 0.0028249 k( 100) = ( -0.2593663 0.5492232 0.6940803), wk = 0.0028249 k( 101) = ( -0.2655364 0.5622887 0.6796312), wk = 0.0028249 k( 102) = ( -0.2717065 0.5753543 0.6651820), wk = 0.0028249 k( 103) = ( -0.2778766 0.5884198 0.6507329), wk = 0.0028249 k( 104) = ( -0.2778766 0.5884198 0.6507329), wk = 0.0028249 k( 105) = ( -0.2717015 0.5753438 0.6362721), wk = 0.0028249 k( 106) = ( -0.2655265 0.5622678 0.6218114), wk = 0.0028249 k( 107) = ( -0.2593515 0.5491918 0.6073507), wk = 0.0028249 k( 108) = ( -0.2531764 0.5361158 0.5928899), wk = 0.0028249 k( 109) = ( -0.2470014 0.5230398 0.5784292), wk = 0.0028249 k( 110) = ( -0.2408264 0.5099638 0.5639685), wk = 0.0028249 k( 111) = ( -0.2346513 0.4968878 0.5495077), wk = 0.0028249 k( 112) = ( -0.2284763 0.4838118 0.5350470), wk = 0.0028249 k( 113) = ( -0.2223013 0.4707358 0.5205863), wk = 0.0028249 k( 114) = ( -0.2161262 0.4576598 0.5061256), wk = 0.0028249 k( 115) = ( -0.2099512 0.4445838 0.4916648), wk = 0.0028249 k( 116) = ( -0.2037761 0.4315079 0.4772041), wk = 0.0028249 k( 117) = ( -0.1976011 0.4184319 0.4627434), wk = 0.0028249 k( 118) = ( -0.1914261 0.4053559 0.4482826), wk = 0.0028249 k( 119) = ( -0.1852511 0.3922799 0.4338219), wk = 0.0028249 k( 120) = ( -0.1790760 0.3792039 0.4193612), wk = 0.0028249 k( 121) = ( -0.1729010 0.3661279 0.4049005), wk = 0.0028249 k( 122) = ( -0.1667259 0.3530519 0.3904397), wk = 0.0028249 k( 123) = ( -0.1605509 0.3399759 0.3759790), wk = 0.0028249 k( 124) = ( -0.1543759 0.3268999 0.3615183), wk = 0.0028249 k( 125) = ( -0.1482008 0.3138239 0.3470575), wk = 0.0028249 k( 126) = ( -0.1420258 0.3007479 0.3325968), wk = 0.0028249 k( 127) = ( -0.1358508 0.2876719 0.3181361), wk = 0.0028249 k( 128) = ( -0.1296757 0.2745959 0.3036753), wk = 0.0028249 k( 129) = ( -0.1235007 0.2615199 0.2892146), wk = 0.0028249 k( 130) = ( -0.1173257 0.2484439 0.2747539), wk = 0.0028249 k( 131) = ( -0.1111506 0.2353679 0.2602931), wk = 0.0028249 k( 132) = ( -0.1049756 0.2222919 0.2458324), wk = 0.0028249 k( 133) = ( -0.0988006 0.2092159 0.2313717), wk = 0.0028249 k( 134) = ( -0.0926255 0.1961399 0.2169109), wk = 0.0028249 k( 135) = ( -0.0864505 0.1830639 0.2024502), wk = 0.0028249 k( 136) = ( -0.0802754 0.1699879 0.1879895), wk = 0.0028249 k( 137) = ( -0.0741004 0.1569120 0.1735288), wk = 0.0028249 k( 138) = ( -0.0679254 0.1438359 0.1590680), wk = 0.0028249 k( 139) = ( -0.0617504 0.1307600 0.1446073), wk = 0.0028249 k( 140) = ( -0.0555753 0.1176840 0.1301466), wk = 0.0028249 k( 141) = ( -0.0494003 0.1046080 0.1156858), wk = 0.0028249 k( 142) = ( -0.0432252 0.0915320 0.1012251), wk = 0.0028249 k( 143) = ( -0.0370502 0.0784560 0.0867644), wk = 0.0028249 k( 144) = ( -0.0308752 0.0653800 0.0723036), wk = 0.0028249 k( 145) = ( -0.0247001 0.0523040 0.0578429), wk = 0.0028249 k( 146) = ( -0.0185251 0.0392280 0.0433822), wk = 0.0028249 k( 147) = ( -0.0123501 0.0261520 0.0289215), wk = 0.0028249 k( 148) = ( -0.0061750 0.0130760 0.0144607), wk = 0.0028249 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 151) = ( 0.0185185 0.0087452 0.0000000), wk = 0.0028249 k( 152) = ( 0.0370370 0.0174904 0.0000000), wk = 0.0028249 k( 153) = ( 0.0555556 0.0262357 0.0000000), wk = 0.0028249 k( 154) = ( 0.0740741 0.0349809 0.0000000), wk = 0.0028249 k( 155) = ( 0.0925926 0.0437261 0.0000000), wk = 0.0028249 k( 156) = ( 0.1111111 0.0524713 0.0000000), wk = 0.0028249 k( 157) = ( 0.1296296 0.0612166 0.0000000), wk = 0.0028249 k( 158) = ( 0.1481482 0.0699618 0.0000000), wk = 0.0028249 k( 159) = ( 0.1666667 0.0787070 0.0000000), wk = 0.0028249 k( 160) = ( 0.1851852 0.0874522 0.0000000), wk = 0.0028249 k( 161) = ( 0.2037037 0.0961975 0.0000000), wk = 0.0028249 k( 162) = ( 0.2222222 0.1049427 0.0000000), wk = 0.0028249 k( 163) = ( 0.2407407 0.1136879 0.0000000), wk = 0.0028249 k( 164) = ( 0.2592593 0.1224331 0.0000000), wk = 0.0028249 k( 165) = ( 0.2777778 0.1311783 0.0000000), wk = 0.0028249 k( 166) = ( 0.2962963 0.1399236 0.0000000), wk = 0.0028249 k( 167) = ( 0.3148148 0.1486688 0.0000000), wk = 0.0028249 k( 168) = ( 0.3333333 0.1574140 0.0000000), wk = 0.0028249 k( 169) = ( 0.3518519 0.1661592 0.0000000), wk = 0.0028249 k( 170) = ( 0.3703704 0.1749045 0.0000000), wk = 0.0028249 k( 171) = ( 0.3888889 0.1836497 0.0000000), wk = 0.0028249 k( 172) = ( 0.4074074 0.1923949 0.0000000), wk = 0.0028249 k( 173) = ( 0.4259259 0.2011401 0.0000000), wk = 0.0028249 k( 174) = ( 0.4444444 0.2098853 0.0000000), wk = 0.0028249 k( 175) = ( 0.4629630 0.2186306 0.0000000), wk = 0.0028249 k( 176) = ( 0.4814815 0.2273758 0.0000000), wk = 0.0028249 k( 177) = ( 0.5000000 0.2361210 0.0000000), wk = 0.0028249 k( 178) = ( 0.5000000 0.2361210 0.0000000), wk = 0.0028249 k( 179) = ( 0.4938299 0.2491866 0.0144492), wk = 0.0028249 k( 180) = ( 0.4876598 0.2622521 0.0288983), wk = 0.0028249 k( 181) = ( 0.4814897 0.2753176 0.0433475), wk = 0.0028249 k( 182) = ( 0.4753196 0.2883832 0.0577966), wk = 0.0028249 k( 183) = ( 0.4691495 0.3014487 0.0722458), wk = 0.0028249 k( 184) = ( 0.4629794 0.3145142 0.0866950), wk = 0.0028249 k( 185) = ( 0.4568093 0.3275798 0.1011441), wk = 0.0028249 k( 186) = ( 0.4506392 0.3406453 0.1155933), wk = 0.0028249 k( 187) = ( 0.4444691 0.3537108 0.1300425), wk = 0.0028249 k( 188) = ( 0.4382991 0.3667764 0.1444916), wk = 0.0028249 k( 189) = ( 0.4321290 0.3798419 0.1589408), wk = 0.0028249 k( 190) = ( 0.4259589 0.3929074 0.1733899), wk = 0.0028249 k( 191) = ( 0.4197888 0.4059730 0.1878391), wk = 0.0028249 k( 192) = ( 0.4136187 0.4190385 0.2022883), wk = 0.0028249 k( 193) = ( 0.4074486 0.4321041 0.2167374), wk = 0.0028249 k( 194) = ( 0.4012785 0.4451696 0.2311866), wk = 0.0028249 k( 195) = ( 0.3951084 0.4582351 0.2456358), wk = 0.0028249 k( 196) = ( 0.3889383 0.4713007 0.2600849), wk = 0.0028249 k( 197) = ( 0.3827682 0.4843662 0.2745341), wk = 0.0028249 k( 198) = ( 0.3765981 0.4974317 0.2889833), wk = 0.0028249 k( 199) = ( 0.3704280 0.5104973 0.3034324), wk = 0.0028249 k( 200) = ( 0.3642579 0.5235628 0.3178816), wk = 0.0028249 k( 201) = ( 0.3580878 0.5366283 0.3323307), wk = 0.0028249 k( 202) = ( 0.3519177 0.5496939 0.3467799), wk = 0.0028249 k( 203) = ( 0.3457476 0.5627594 0.3612291), wk = 0.0028249 k( 204) = ( 0.3395775 0.5758250 0.3756782), wk = 0.0028249 k( 205) = ( 0.3334074 0.5888905 0.3901274), wk = 0.0028249 k( 206) = ( 0.3272373 0.6019560 0.4045766), wk = 0.0028249 k( 207) = ( 0.3210672 0.6150216 0.4190257), wk = 0.0028249 k( 208) = ( 0.3148971 0.6280871 0.4334749), wk = 0.0028249 k( 209) = ( 0.3087270 0.6411526 0.4479241), wk = 0.0028249 k( 210) = ( 0.3025569 0.6542182 0.4623732), wk = 0.0028249 k( 211) = ( 0.2963868 0.6672837 0.4768224), wk = 0.0028249 k( 212) = ( 0.2902168 0.6803492 0.4912715), wk = 0.0028249 k( 213) = ( 0.2840467 0.6934148 0.5057207), wk = 0.0028249 k( 214) = ( 0.2778766 0.7064803 0.5201699), wk = 0.0028249 k( 215) = ( 0.2778766 0.7064803 0.5201699), wk = 0.0028249 k( 216) = ( 0.2593515 0.7025450 0.5245220), wk = 0.0028249 k( 217) = ( 0.2408264 0.6986096 0.5288741), wk = 0.0028249 k( 218) = ( 0.2223013 0.6946743 0.5332262), wk = 0.0028249 k( 219) = ( 0.2037761 0.6907389 0.5375783), wk = 0.0028249 k( 220) = ( 0.1852511 0.6868036 0.5419304), wk = 0.0028249 k( 221) = ( 0.1667259 0.6828682 0.5462825), wk = 0.0028249 k( 222) = ( 0.1482008 0.6789329 0.5506346), wk = 0.0028249 k( 223) = ( 0.1296757 0.6749975 0.5549867), wk = 0.0028249 k( 224) = ( 0.1111506 0.6710622 0.5593388), wk = 0.0028249 k( 225) = ( 0.0926255 0.6671268 0.5636909), wk = 0.0028249 k( 226) = ( 0.0741004 0.6631915 0.5680430), wk = 0.0028249 k( 227) = ( 0.0555753 0.6592561 0.5723951), wk = 0.0028249 k( 228) = ( 0.0370502 0.6553208 0.5767472), wk = 0.0028249 k( 229) = ( 0.0185251 0.6513854 0.5810993), wk = 0.0028249 k( 230) = ( 0.0000000 0.6474501 0.5854514), wk = 0.0028249 k( 231) = ( 0.0000000 0.6474501 0.5854514), wk = 0.0028249 k( 232) = ( 0.0062500 0.6342153 0.6000876), wk = 0.0028249 k( 233) = ( 0.0125000 0.6209806 0.6147239), wk = 0.0028249 k( 234) = ( 0.0187500 0.6077458 0.6293602), wk = 0.0028249 k( 235) = ( 0.0250000 0.5945111 0.6439965), wk = 0.0028249 k( 236) = ( 0.0312500 0.5812764 0.6586328), wk = 0.0028249 k( 237) = ( 0.0375000 0.5680416 0.6732691), wk = 0.0028249 k( 238) = ( 0.0437500 0.5548069 0.6879053), wk = 0.0028249 k( 239) = ( 0.0500000 0.5415721 0.7025416), wk = 0.0028249 k( 240) = ( 0.0562500 0.5283374 0.7171779), wk = 0.0028249 k( 241) = ( 0.0625000 0.5151027 0.7318142), wk = 0.0028249 k( 242) = ( 0.0687500 0.5018679 0.7464505), wk = 0.0028249 k( 243) = ( 0.0750000 0.4886332 0.7610868), wk = 0.0028249 k( 244) = ( 0.0812500 0.4753985 0.7757230), wk = 0.0028249 k( 245) = ( 0.0875000 0.4621637 0.7903593), wk = 0.0028249 k( 246) = ( 0.0937500 0.4489290 0.8049956), wk = 0.0028249 k( 247) = ( 0.1000000 0.4356942 0.8196319), wk = 0.0028249 k( 248) = ( 0.1062500 0.4224595 0.8342682), wk = 0.0028249 k( 249) = ( 0.1125000 0.4092248 0.8489045), wk = 0.0028249 k( 250) = ( 0.1187500 0.3959900 0.8635408), wk = 0.0028249 k( 251) = ( 0.1250000 0.3827553 0.8781770), wk = 0.0028249 k( 252) = ( 0.1312500 0.3695205 0.8928133), wk = 0.0028249 k( 253) = ( 0.1375000 0.3562858 0.9074496), wk = 0.0028249 k( 254) = ( 0.1437500 0.3430511 0.9220859), wk = 0.0028249 k( 255) = ( 0.1500000 0.3298163 0.9367222), wk = 0.0028249 k( 256) = ( 0.1562500 0.3165816 0.9513585), wk = 0.0028249 k( 257) = ( 0.1625000 0.3033469 0.9659947), wk = 0.0028249 k( 258) = ( 0.1687500 0.2901121 0.9806310), wk = 0.0028249 k( 259) = ( 0.1750000 0.2768774 0.9952673), wk = 0.0028249 k( 260) = ( 0.1812500 0.2636426 1.0099036), wk = 0.0028249 k( 261) = ( 0.1875000 0.2504079 1.0245399), wk = 0.0028249 k( 262) = ( 0.1937500 0.2371732 1.0391762), wk = 0.0028249 k( 263) = ( 0.2000000 0.2239384 1.0538124), wk = 0.0028249 k( 264) = ( 0.2062500 0.2107037 1.0684487), wk = 0.0028249 k( 265) = ( 0.2125000 0.1974689 1.0830850), wk = 0.0028249 k( 266) = ( 0.2187500 0.1842342 1.0977213), wk = 0.0028249 k( 267) = ( 0.2250000 0.1709995 1.1123576), wk = 0.0028249 k( 268) = ( 0.2312500 0.1577647 1.1269939), wk = 0.0028249 k( 269) = ( 0.2375000 0.1445300 1.1416301), wk = 0.0028249 k( 270) = ( 0.2437500 0.1312952 1.1562664), wk = 0.0028249 k( 271) = ( 0.2500000 0.1180605 1.1709027), wk = 0.0028249 k( 272) = ( 0.2500000 0.1180605 1.1709027), wk = 0.0028249 k( 273) = ( 0.2666667 0.1259312 1.1621985), wk = 0.0028249 k( 274) = ( 0.2833333 0.1338019 1.1534943), wk = 0.0028249 k( 275) = ( 0.3000000 0.1416726 1.1447901), wk = 0.0028249 k( 276) = ( 0.3166667 0.1495433 1.1360859), wk = 0.0028249 k( 277) = ( 0.3333333 0.1574140 1.1273817), wk = 0.0028249 k( 278) = ( 0.3500000 0.1652847 1.1186775), wk = 0.0028249 k( 279) = ( 0.3666667 0.1731554 1.1099733), wk = 0.0028249 k( 280) = ( 0.3833333 0.1810261 1.1012691), wk = 0.0028249 k( 281) = ( 0.4000000 0.1888968 1.0925649), wk = 0.0028249 k( 282) = ( 0.4166667 0.1967675 1.0838607), wk = 0.0028249 k( 283) = ( 0.4333333 0.2046382 1.0751565), wk = 0.0028249 k( 284) = ( 0.4500000 0.2125089 1.0664523), wk = 0.0028249 k( 285) = ( 0.4666667 0.2203796 1.0577481), wk = 0.0028249 k( 286) = ( 0.4833333 0.2282503 1.0490439), wk = 0.0028249 k( 287) = ( 0.5000000 0.2361210 1.0403397), wk = 0.0028249 k( 288) = ( 0.5000000 0.2361210 1.0403397), wk = 0.0028249 k( 289) = ( 0.5000000 0.2361210 1.0199409), wk = 0.0028249 k( 290) = ( 0.5000000 0.2361210 0.9995421), wk = 0.0028249 k( 291) = ( 0.5000000 0.2361210 0.9791433), wk = 0.0028249 k( 292) = ( 0.5000000 0.2361210 0.9587444), wk = 0.0028249 k( 293) = ( 0.5000000 0.2361210 0.9383456), wk = 0.0028249 k( 294) = ( 0.5000000 0.2361210 0.9179468), wk = 0.0028249 k( 295) = ( 0.5000000 0.2361210 0.8975480), wk = 0.0028249 k( 296) = ( 0.5000000 0.2361210 0.8771492), wk = 0.0028249 k( 297) = ( 0.5000000 0.2361210 0.8567504), wk = 0.0028249 k( 298) = ( 0.5000000 0.2361210 0.8363515), wk = 0.0028249 k( 299) = ( 0.5000000 0.2361210 0.8159527), wk = 0.0028249 k( 300) = ( 0.5000000 0.2361210 0.7955539), wk = 0.0028249 k( 301) = ( 0.5000000 0.2361210 0.7751551), wk = 0.0028249 k( 302) = ( 0.5000000 0.2361210 0.7547563), wk = 0.0028249 k( 303) = ( 0.5000000 0.2361210 0.7343574), wk = 0.0028249 k( 304) = ( 0.5000000 0.2361210 0.7139586), wk = 0.0028249 k( 305) = ( 0.5000000 0.2361210 0.6935598), wk = 0.0028249 k( 306) = ( 0.5000000 0.2361210 0.6731610), wk = 0.0028249 k( 307) = ( 0.5000000 0.2361210 0.6527622), wk = 0.0028249 k( 308) = ( 0.5000000 0.2361210 0.6323634), wk = 0.0028249 k( 309) = ( 0.5000000 0.2361210 0.6119645), wk = 0.0028249 k( 310) = ( 0.5000000 0.2361210 0.5915657), wk = 0.0028249 k( 311) = ( 0.5000000 0.2361210 0.5711669), wk = 0.0028249 k( 312) = ( 0.5000000 0.2361210 0.5507681), wk = 0.0028249 k( 313) = ( 0.5000000 0.2361210 0.5303693), wk = 0.0028249 k( 314) = ( 0.5000000 0.2361210 0.5099704), wk = 0.0028249 k( 315) = ( 0.5000000 0.2361210 0.4895716), wk = 0.0028249 k( 316) = ( 0.5000000 0.2361210 0.4691728), wk = 0.0028249 k( 317) = ( 0.5000000 0.2361210 0.4487740), wk = 0.0028249 k( 318) = ( 0.5000000 0.2361210 0.4283752), wk = 0.0028249 k( 319) = ( 0.5000000 0.2361210 0.4079764), wk = 0.0028249 k( 320) = ( 0.5000000 0.2361210 0.3875775), wk = 0.0028249 k( 321) = ( 0.5000000 0.2361210 0.3671787), wk = 0.0028249 k( 322) = ( 0.5000000 0.2361210 0.3467799), wk = 0.0028249 k( 323) = ( 0.5000000 0.2361210 0.3263811), wk = 0.0028249 k( 324) = ( 0.5000000 0.2361210 0.3059823), wk = 0.0028249 k( 325) = ( 0.5000000 0.2361210 0.2855835), wk = 0.0028249 k( 326) = ( 0.5000000 0.2361210 0.2651846), wk = 0.0028249 k( 327) = ( 0.5000000 0.2361210 0.2447858), wk = 0.0028249 k( 328) = ( 0.5000000 0.2361210 0.2243870), wk = 0.0028249 k( 329) = ( 0.5000000 0.2361210 0.2039882), wk = 0.0028249 k( 330) = ( 0.5000000 0.2361210 0.1835894), wk = 0.0028249 k( 331) = ( 0.5000000 0.2361210 0.1631905), wk = 0.0028249 k( 332) = ( 0.5000000 0.2361210 0.1427917), wk = 0.0028249 k( 333) = ( 0.5000000 0.2361210 0.1223929), wk = 0.0028249 k( 334) = ( 0.5000000 0.2361210 0.1019941), wk = 0.0028249 k( 335) = ( 0.5000000 0.2361210 0.0815953), wk = 0.0028249 k( 336) = ( 0.5000000 0.2361210 0.0611965), wk = 0.0028249 k( 337) = ( 0.5000000 0.2361210 0.0407976), wk = 0.0028249 k( 338) = ( 0.5000000 0.2361210 0.0203988), wk = 0.0028249 k( 339) = ( 0.5000000 0.2361210 0.0000000), wk = 0.0028249 k( 340) = ( 0.0000000 0.0000000 1.1709027), wk = 0.0028249 k( 341) = ( 0.0178571 0.0084329 1.1709027), wk = 0.0028249 k( 342) = ( 0.0357143 0.0168658 1.1709027), wk = 0.0028249 k( 343) = ( 0.0535714 0.0252987 1.1709027), wk = 0.0028249 k( 344) = ( 0.0714286 0.0337316 1.1709027), wk = 0.0028249 k( 345) = ( 0.0892857 0.0421645 1.1709027), wk = 0.0028249 k( 346) = ( 0.1071429 0.0505974 1.1709027), wk = 0.0028249 k( 347) = ( 0.1250000 0.0590303 1.1709027), wk = 0.0028249 k( 348) = ( 0.1428571 0.0674631 1.1709027), wk = 0.0028249 k( 349) = ( 0.1607143 0.0758960 1.1709027), wk = 0.0028249 k( 350) = ( 0.1785714 0.0843289 1.1709027), wk = 0.0028249 k( 351) = ( 0.1964286 0.0927618 1.1709027), wk = 0.0028249 k( 352) = ( 0.2142857 0.1011947 1.1709027), wk = 0.0028249 k( 353) = ( 0.2321429 0.1096276 1.1709027), wk = 0.0028249 k( 354) = ( 0.2500000 0.1180605 1.1709027), wk = 0.0028249 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0000000 0.0000000 0.0087719), wk = 0.0028249 k( 3) = ( 0.0000000 0.0000000 0.0175439), wk = 0.0028249 k( 4) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0028249 k( 5) = ( 0.0000000 0.0000000 0.0350877), wk = 0.0028249 k( 6) = ( 0.0000000 0.0000000 0.0438597), wk = 0.0028249 k( 7) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0028249 k( 8) = ( 0.0000000 0.0000000 0.0614035), wk = 0.0028249 k( 9) = ( 0.0000000 0.0000000 0.0701754), wk = 0.0028249 k( 10) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0028249 k( 11) = ( 0.0000000 0.0000000 0.0877193), wk = 0.0028249 k( 12) = ( 0.0000000 0.0000000 0.0964912), wk = 0.0028249 k( 13) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0028249 k( 14) = ( 0.0000000 0.0000000 0.1140351), wk = 0.0028249 k( 15) = ( 0.0000000 0.0000000 0.1228070), wk = 0.0028249 k( 16) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0028249 k( 17) = ( 0.0000000 0.0000000 0.1403509), wk = 0.0028249 k( 18) = ( 0.0000000 0.0000000 0.1491228), wk = 0.0028249 k( 19) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0028249 k( 20) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0028249 k( 21) = ( 0.0000000 0.0000000 0.1754386), wk = 0.0028249 k( 22) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0028249 k( 23) = ( 0.0000000 0.0000000 0.1929825), wk = 0.0028249 k( 24) = ( 0.0000000 0.0000000 0.2017544), wk = 0.0028249 k( 25) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0028249 k( 26) = ( 0.0000000 0.0000000 0.2192983), wk = 0.0028249 k( 27) = ( 0.0000000 0.0000000 0.2280702), wk = 0.0028249 k( 28) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0028249 k( 29) = ( 0.0000000 0.0000000 0.2456140), wk = 0.0028249 k( 30) = ( 0.0000000 0.0000000 0.2543860), wk = 0.0028249 k( 31) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0028249 k( 32) = ( 0.0000000 0.0000000 0.2719298), wk = 0.0028249 k( 33) = ( 0.0000000 0.0000000 0.2807018), wk = 0.0028249 k( 34) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0028249 k( 35) = ( 0.0000000 0.0000000 0.2982456), wk = 0.0028249 k( 36) = ( 0.0000000 0.0000000 0.3070175), wk = 0.0028249 k( 37) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0028249 k( 38) = ( 0.0000000 0.0000000 0.3245614), wk = 0.0028249 k( 39) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0028249 k( 40) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0028249 k( 41) = ( 0.0000000 0.0000000 0.3508772), wk = 0.0028249 k( 42) = ( 0.0000000 0.0000000 0.3596491), wk = 0.0028249 k( 43) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0028249 k( 44) = ( 0.0000000 0.0000000 0.3771930), wk = 0.0028249 k( 45) = ( 0.0000000 0.0000000 0.3859649), wk = 0.0028249 k( 46) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0028249 k( 47) = ( 0.0000000 0.0000000 0.4035088), wk = 0.0028249 k( 48) = ( 0.0000000 0.0000000 0.4122807), wk = 0.0028249 k( 49) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0028249 k( 50) = ( 0.0000000 0.0000000 0.4298246), wk = 0.0028249 k( 51) = ( 0.0000000 0.0000000 0.4385965), wk = 0.0028249 k( 52) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0028249 k( 53) = ( 0.0000000 0.0000000 0.4561404), wk = 0.0028249 k( 54) = ( 0.0000000 0.0000000 0.4649123), wk = 0.0028249 k( 55) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0028249 k( 56) = ( 0.0000000 0.0000000 0.4824561), wk = 0.0028249 k( 57) = ( 0.0000000 0.0000000 0.4912281), wk = 0.0028249 k( 58) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 59) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 60) = ( -0.0079647 0.0079647 0.5000000), wk = 0.0028249 k( 61) = ( -0.0159295 0.0159295 0.5000000), wk = 0.0028249 k( 62) = ( -0.0238942 0.0238942 0.5000000), wk = 0.0028249 k( 63) = ( -0.0318589 0.0318589 0.5000000), wk = 0.0028249 k( 64) = ( -0.0398237 0.0398237 0.5000000), wk = 0.0028249 k( 65) = ( -0.0477884 0.0477884 0.5000000), wk = 0.0028249 k( 66) = ( -0.0557531 0.0557531 0.5000000), wk = 0.0028249 k( 67) = ( -0.0557531 0.0557531 0.5000000), wk = 0.0028249 k( 68) = ( -0.0619232 0.0619232 0.4938299), wk = 0.0028249 k( 69) = ( -0.0680933 0.0680933 0.4876598), wk = 0.0028249 k( 70) = ( -0.0742634 0.0742634 0.4814897), wk = 0.0028249 k( 71) = ( -0.0804335 0.0804335 0.4753196), wk = 0.0028249 k( 72) = ( -0.0866036 0.0866036 0.4691495), wk = 0.0028249 k( 73) = ( -0.0927737 0.0927737 0.4629794), wk = 0.0028249 k( 74) = ( -0.0989438 0.0989438 0.4568093), wk = 0.0028249 k( 75) = ( -0.1051139 0.1051139 0.4506392), wk = 0.0028249 k( 76) = ( -0.1112840 0.1112840 0.4444691), wk = 0.0028249 k( 77) = ( -0.1174541 0.1174541 0.4382991), wk = 0.0028249 k( 78) = ( -0.1236242 0.1236242 0.4321290), wk = 0.0028249 k( 79) = ( -0.1297943 0.1297943 0.4259589), wk = 0.0028249 k( 80) = ( -0.1359644 0.1359644 0.4197888), wk = 0.0028249 k( 81) = ( -0.1421345 0.1421345 0.4136187), wk = 0.0028249 k( 82) = ( -0.1483046 0.1483046 0.4074486), wk = 0.0028249 k( 83) = ( -0.1544747 0.1544747 0.4012785), wk = 0.0028249 k( 84) = ( -0.1606448 0.1606448 0.3951084), wk = 0.0028249 k( 85) = ( -0.1668148 0.1668148 0.3889383), wk = 0.0028249 k( 86) = ( -0.1729849 0.1729850 0.3827682), wk = 0.0028249 k( 87) = ( -0.1791550 0.1791550 0.3765981), wk = 0.0028249 k( 88) = ( -0.1853251 0.1853251 0.3704280), wk = 0.0028249 k( 89) = ( -0.1914952 0.1914952 0.3642579), wk = 0.0028249 k( 90) = ( -0.1976653 0.1976653 0.3580878), wk = 0.0028249 k( 91) = ( -0.2038354 0.2038354 0.3519177), wk = 0.0028249 k( 92) = ( -0.2100055 0.2100055 0.3457476), wk = 0.0028249 k( 93) = ( -0.2161756 0.2161756 0.3395775), wk = 0.0028249 k( 94) = ( -0.2223457 0.2223457 0.3334074), wk = 0.0028249 k( 95) = ( -0.2285158 0.2285158 0.3272373), wk = 0.0028249 k( 96) = ( -0.2346859 0.2346859 0.3210672), wk = 0.0028249 k( 97) = ( -0.2408560 0.2408560 0.3148971), wk = 0.0028249 k( 98) = ( -0.2470261 0.2470261 0.3087270), wk = 0.0028249 k( 99) = ( -0.2531962 0.2531962 0.3025570), wk = 0.0028249 k( 100) = ( -0.2593663 0.2593663 0.2963869), wk = 0.0028249 k( 101) = ( -0.2655364 0.2655364 0.2902168), wk = 0.0028249 k( 102) = ( -0.2717065 0.2717065 0.2840467), wk = 0.0028249 k( 103) = ( -0.2778766 0.2778766 0.2778766), wk = 0.0028249 k( 104) = ( -0.2778766 0.2778766 0.2778766), wk = 0.0028249 k( 105) = ( -0.2717015 0.2717015 0.2717015), wk = 0.0028249 k( 106) = ( -0.2655265 0.2655265 0.2655265), wk = 0.0028249 k( 107) = ( -0.2593515 0.2593515 0.2593515), wk = 0.0028249 k( 108) = ( -0.2531764 0.2531764 0.2531764), wk = 0.0028249 k( 109) = ( -0.2470014 0.2470014 0.2470014), wk = 0.0028249 k( 110) = ( -0.2408264 0.2408264 0.2408264), wk = 0.0028249 k( 111) = ( -0.2346513 0.2346513 0.2346513), wk = 0.0028249 k( 112) = ( -0.2284763 0.2284763 0.2284763), wk = 0.0028249 k( 113) = ( -0.2223013 0.2223012 0.2223013), wk = 0.0028249 k( 114) = ( -0.2161262 0.2161262 0.2161262), wk = 0.0028249 k( 115) = ( -0.2099512 0.2099512 0.2099512), wk = 0.0028249 k( 116) = ( -0.2037761 0.2037761 0.2037762), wk = 0.0028249 k( 117) = ( -0.1976011 0.1976011 0.1976011), wk = 0.0028249 k( 118) = ( -0.1914261 0.1914261 0.1914261), wk = 0.0028249 k( 119) = ( -0.1852511 0.1852511 0.1852511), wk = 0.0028249 k( 120) = ( -0.1790760 0.1790760 0.1790760), wk = 0.0028249 k( 121) = ( -0.1729010 0.1729010 0.1729010), wk = 0.0028249 k( 122) = ( -0.1667259 0.1667259 0.1667259), wk = 0.0028249 k( 123) = ( -0.1605509 0.1605509 0.1605509), wk = 0.0028249 k( 124) = ( -0.1543759 0.1543759 0.1543759), wk = 0.0028249 k( 125) = ( -0.1482008 0.1482008 0.1482008), wk = 0.0028249 k( 126) = ( -0.1420258 0.1420258 0.1420258), wk = 0.0028249 k( 127) = ( -0.1358508 0.1358508 0.1358508), wk = 0.0028249 k( 128) = ( -0.1296757 0.1296757 0.1296757), wk = 0.0028249 k( 129) = ( -0.1235007 0.1235007 0.1235007), wk = 0.0028249 k( 130) = ( -0.1173257 0.1173257 0.1173257), wk = 0.0028249 k( 131) = ( -0.1111506 0.1111506 0.1111506), wk = 0.0028249 k( 132) = ( -0.1049756 0.1049756 0.1049756), wk = 0.0028249 k( 133) = ( -0.0988006 0.0988006 0.0988006), wk = 0.0028249 k( 134) = ( -0.0926255 0.0926255 0.0926255), wk = 0.0028249 k( 135) = ( -0.0864505 0.0864505 0.0864505), wk = 0.0028249 k( 136) = ( -0.0802754 0.0802754 0.0802755), wk = 0.0028249 k( 137) = ( -0.0741004 0.0741004 0.0741004), wk = 0.0028249 k( 138) = ( -0.0679254 0.0679254 0.0679254), wk = 0.0028249 k( 139) = ( -0.0617504 0.0617504 0.0617504), wk = 0.0028249 k( 140) = ( -0.0555753 0.0555753 0.0555753), wk = 0.0028249 k( 141) = ( -0.0494003 0.0494003 0.0494003), wk = 0.0028249 k( 142) = ( -0.0432252 0.0432252 0.0432252), wk = 0.0028249 k( 143) = ( -0.0370502 0.0370502 0.0370502), wk = 0.0028249 k( 144) = ( -0.0308752 0.0308752 0.0308752), wk = 0.0028249 k( 145) = ( -0.0247001 0.0247001 0.0247001), wk = 0.0028249 k( 146) = ( -0.0185251 0.0185251 0.0185251), wk = 0.0028249 k( 147) = ( -0.0123501 0.0123501 0.0123501), wk = 0.0028249 k( 148) = ( -0.0061750 0.0061750 0.0061750), wk = 0.0028249 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 151) = ( 0.0185185 0.0185185 -0.0185185), wk = 0.0028249 k( 152) = ( 0.0370370 0.0370370 -0.0370370), wk = 0.0028249 k( 153) = ( 0.0555556 0.0555556 -0.0555556), wk = 0.0028249 k( 154) = ( 0.0740741 0.0740741 -0.0740741), wk = 0.0028249 k( 155) = ( 0.0925926 0.0925926 -0.0925926), wk = 0.0028249 k( 156) = ( 0.1111111 0.1111111 -0.1111111), wk = 0.0028249 k( 157) = ( 0.1296296 0.1296296 -0.1296296), wk = 0.0028249 k( 158) = ( 0.1481482 0.1481482 -0.1481482), wk = 0.0028249 k( 159) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0028249 k( 160) = ( 0.1851852 0.1851852 -0.1851852), wk = 0.0028249 k( 161) = ( 0.2037037 0.2037037 -0.2037037), wk = 0.0028249 k( 162) = ( 0.2222222 0.2222222 -0.2222222), wk = 0.0028249 k( 163) = ( 0.2407407 0.2407407 -0.2407407), wk = 0.0028249 k( 164) = ( 0.2592593 0.2592593 -0.2592593), wk = 0.0028249 k( 165) = ( 0.2777778 0.2777778 -0.2777778), wk = 0.0028249 k( 166) = ( 0.2962963 0.2962963 -0.2962963), wk = 0.0028249 k( 167) = ( 0.3148148 0.3148148 -0.3148148), wk = 0.0028249 k( 168) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0028249 k( 169) = ( 0.3518519 0.3518519 -0.3518519), wk = 0.0028249 k( 170) = ( 0.3703704 0.3703704 -0.3703704), wk = 0.0028249 k( 171) = ( 0.3888889 0.3888889 -0.3888889), wk = 0.0028249 k( 172) = ( 0.4074074 0.4074074 -0.4074074), wk = 0.0028249 k( 173) = ( 0.4259259 0.4259259 -0.4259259), wk = 0.0028249 k( 174) = ( 0.4444444 0.4444444 -0.4444444), wk = 0.0028249 k( 175) = ( 0.4629630 0.4629630 -0.4629630), wk = 0.0028249 k( 176) = ( 0.4814815 0.4814815 -0.4814815), wk = 0.0028249 k( 177) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028249 k( 178) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028249 k( 179) = ( 0.4938299 0.5061701 -0.4938299), wk = 0.0028249 k( 180) = ( 0.4876598 0.5123402 -0.4876598), wk = 0.0028249 k( 181) = ( 0.4814897 0.5185103 -0.4814897), wk = 0.0028249 k( 182) = ( 0.4753196 0.5246804 -0.4753196), wk = 0.0028249 k( 183) = ( 0.4691495 0.5308505 -0.4691495), wk = 0.0028249 k( 184) = ( 0.4629794 0.5370206 -0.4629794), wk = 0.0028249 k( 185) = ( 0.4568093 0.5431907 -0.4568093), wk = 0.0028249 k( 186) = ( 0.4506392 0.5493608 -0.4506392), wk = 0.0028249 k( 187) = ( 0.4444691 0.5555309 -0.4444691), wk = 0.0028249 k( 188) = ( 0.4382991 0.5617009 -0.4382991), wk = 0.0028249 k( 189) = ( 0.4321290 0.5678711 -0.4321289), wk = 0.0028249 k( 190) = ( 0.4259589 0.5740411 -0.4259589), wk = 0.0028249 k( 191) = ( 0.4197888 0.5802112 -0.4197888), wk = 0.0028249 k( 192) = ( 0.4136187 0.5863813 -0.4136187), wk = 0.0028249 k( 193) = ( 0.4074486 0.5925514 -0.4074486), wk = 0.0028249 k( 194) = ( 0.4012785 0.5987215 -0.4012785), wk = 0.0028249 k( 195) = ( 0.3951084 0.6048916 -0.3951084), wk = 0.0028249 k( 196) = ( 0.3889383 0.6110617 -0.3889383), wk = 0.0028249 k( 197) = ( 0.3827682 0.6172318 -0.3827682), wk = 0.0028249 k( 198) = ( 0.3765981 0.6234019 -0.3765981), wk = 0.0028249 k( 199) = ( 0.3704280 0.6295720 -0.3704280), wk = 0.0028249 k( 200) = ( 0.3642579 0.6357421 -0.3642579), wk = 0.0028249 k( 201) = ( 0.3580878 0.6419122 -0.3580878), wk = 0.0028249 k( 202) = ( 0.3519177 0.6480823 -0.3519177), wk = 0.0028249 k( 203) = ( 0.3457476 0.6542524 -0.3457476), wk = 0.0028249 k( 204) = ( 0.3395775 0.6604225 -0.3395775), wk = 0.0028249 k( 205) = ( 0.3334074 0.6665926 -0.3334074), wk = 0.0028249 k( 206) = ( 0.3272373 0.6727627 -0.3272373), wk = 0.0028249 k( 207) = ( 0.3210672 0.6789328 -0.3210672), wk = 0.0028249 k( 208) = ( 0.3148971 0.6851029 -0.3148971), wk = 0.0028249 k( 209) = ( 0.3087270 0.6912730 -0.3087270), wk = 0.0028249 k( 210) = ( 0.3025569 0.6974430 -0.3025569), wk = 0.0028249 k( 211) = ( 0.2963868 0.7036132 -0.2963869), wk = 0.0028249 k( 212) = ( 0.2902168 0.7097832 -0.2902168), wk = 0.0028249 k( 213) = ( 0.2840467 0.7159533 -0.2840467), wk = 0.0028249 k( 214) = ( 0.2778766 0.7221234 -0.2778766), wk = 0.0028249 k( 215) = ( 0.2778766 0.7221234 -0.2778766), wk = 0.0028249 k( 216) = ( 0.2593515 0.7073152 -0.2593515), wk = 0.0028249 k( 217) = ( 0.2408264 0.6925070 -0.2408264), wk = 0.0028249 k( 218) = ( 0.2223013 0.6776988 -0.2223012), wk = 0.0028249 k( 219) = ( 0.2037761 0.6628905 -0.2037761), wk = 0.0028249 k( 220) = ( 0.1852511 0.6480823 -0.1852510), wk = 0.0028249 k( 221) = ( 0.1667259 0.6332741 -0.1667259), wk = 0.0028249 k( 222) = ( 0.1482008 0.6184658 -0.1482008), wk = 0.0028249 k( 223) = ( 0.1296757 0.6036576 -0.1296757), wk = 0.0028249 k( 224) = ( 0.1111506 0.5888494 -0.1111506), wk = 0.0028249 k( 225) = ( 0.0926255 0.5740411 -0.0926255), wk = 0.0028249 k( 226) = ( 0.0741004 0.5592329 -0.0741004), wk = 0.0028249 k( 227) = ( 0.0555753 0.5444247 -0.0555753), wk = 0.0028249 k( 228) = ( 0.0370502 0.5296165 -0.0370502), wk = 0.0028249 k( 229) = ( 0.0185251 0.5148082 -0.0185251), wk = 0.0028249 k( 230) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028249 k( 231) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028249 k( 232) = ( 0.0062500 0.4937500 0.0062500), wk = 0.0028249 k( 233) = ( 0.0125000 0.4875000 0.0125000), wk = 0.0028249 k( 234) = ( 0.0187500 0.4812500 0.0187500), wk = 0.0028249 k( 235) = ( 0.0250000 0.4750000 0.0250000), wk = 0.0028249 k( 236) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0028249 k( 237) = ( 0.0375000 0.4625000 0.0375000), wk = 0.0028249 k( 238) = ( 0.0437500 0.4562500 0.0437500), wk = 0.0028249 k( 239) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0028249 k( 240) = ( 0.0562500 0.4437500 0.0562500), wk = 0.0028249 k( 241) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0028249 k( 242) = ( 0.0687500 0.4312500 0.0687500), wk = 0.0028249 k( 243) = ( 0.0750000 0.4250000 0.0750000), wk = 0.0028249 k( 244) = ( 0.0812500 0.4187500 0.0812500), wk = 0.0028249 k( 245) = ( 0.0875000 0.4125000 0.0875000), wk = 0.0028249 k( 246) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0028249 k( 247) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0028249 k( 248) = ( 0.1062500 0.3937500 0.1062500), wk = 0.0028249 k( 249) = ( 0.1125000 0.3875000 0.1125000), wk = 0.0028249 k( 250) = ( 0.1187500 0.3812500 0.1187500), wk = 0.0028249 k( 251) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0028249 k( 252) = ( 0.1312500 0.3687500 0.1312500), wk = 0.0028249 k( 253) = ( 0.1375000 0.3625000 0.1375000), wk = 0.0028249 k( 254) = ( 0.1437500 0.3562500 0.1437500), wk = 0.0028249 k( 255) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0028249 k( 256) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0028249 k( 257) = ( 0.1625000 0.3375000 0.1625000), wk = 0.0028249 k( 258) = ( 0.1687500 0.3312500 0.1687500), wk = 0.0028249 k( 259) = ( 0.1750000 0.3250000 0.1750000), wk = 0.0028249 k( 260) = ( 0.1812500 0.3187500 0.1812500), wk = 0.0028249 k( 261) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0028249 k( 262) = ( 0.1937500 0.3062500 0.1937500), wk = 0.0028249 k( 263) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0028249 k( 264) = ( 0.2062500 0.2937500 0.2062500), wk = 0.0028249 k( 265) = ( 0.2125000 0.2875000 0.2125000), wk = 0.0028249 k( 266) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0028249 k( 267) = ( 0.2250000 0.2750000 0.2250000), wk = 0.0028249 k( 268) = ( 0.2312500 0.2687500 0.2312500), wk = 0.0028249 k( 269) = ( 0.2375000 0.2625000 0.2375000), wk = 0.0028249 k( 270) = ( 0.2437500 0.2562500 0.2437500), wk = 0.0028249 k( 271) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 k( 272) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 k( 273) = ( 0.2666667 0.2666667 0.2296165), wk = 0.0028249 k( 274) = ( 0.2833333 0.2833333 0.2092329), wk = 0.0028249 k( 275) = ( 0.3000000 0.3000000 0.1888494), wk = 0.0028249 k( 276) = ( 0.3166667 0.3166667 0.1684658), wk = 0.0028249 k( 277) = ( 0.3333333 0.3333333 0.1480823), wk = 0.0028249 k( 278) = ( 0.3500000 0.3500000 0.1276988), wk = 0.0028249 k( 279) = ( 0.3666667 0.3666667 0.1073152), wk = 0.0028249 k( 280) = ( 0.3833333 0.3833333 0.0869317), wk = 0.0028249 k( 281) = ( 0.4000000 0.4000000 0.0665481), wk = 0.0028249 k( 282) = ( 0.4166667 0.4166667 0.0461646), wk = 0.0028249 k( 283) = ( 0.4333333 0.4333333 0.0257810), wk = 0.0028249 k( 284) = ( 0.4500000 0.4500000 0.0053975), wk = 0.0028249 k( 285) = ( 0.4666667 0.4666667 -0.0149860), wk = 0.0028249 k( 286) = ( 0.4833333 0.4833333 -0.0353696), wk = 0.0028249 k( 287) = ( 0.5000000 0.5000000 -0.0557531), wk = 0.0028249 k( 288) = ( 0.5000000 0.5000000 -0.0557531), wk = 0.0028249 k( 289) = ( 0.5000000 0.5000000 -0.0644639), wk = 0.0028249 k( 290) = ( 0.5000000 0.5000000 -0.0731746), wk = 0.0028249 k( 291) = ( 0.5000000 0.5000000 -0.0818853), wk = 0.0028249 k( 292) = ( 0.5000000 0.5000000 -0.0905960), wk = 0.0028249 k( 293) = ( 0.5000000 0.5000000 -0.0993067), wk = 0.0028249 k( 294) = ( 0.5000000 0.5000000 -0.1080175), wk = 0.0028249 k( 295) = ( 0.5000000 0.5000000 -0.1167282), wk = 0.0028249 k( 296) = ( 0.5000000 0.5000000 -0.1254389), wk = 0.0028249 k( 297) = ( 0.5000000 0.5000000 -0.1341496), wk = 0.0028249 k( 298) = ( 0.5000000 0.5000000 -0.1428604), wk = 0.0028249 k( 299) = ( 0.5000000 0.5000000 -0.1515711), wk = 0.0028249 k( 300) = ( 0.5000000 0.5000000 -0.1602818), wk = 0.0028249 k( 301) = ( 0.5000000 0.5000000 -0.1689925), wk = 0.0028249 k( 302) = ( 0.5000000 0.5000000 -0.1777033), wk = 0.0028249 k( 303) = ( 0.5000000 0.5000000 -0.1864140), wk = 0.0028249 k( 304) = ( 0.5000000 0.5000000 -0.1951247), wk = 0.0028249 k( 305) = ( 0.5000000 0.5000000 -0.2038354), wk = 0.0028249 k( 306) = ( 0.5000000 0.5000000 -0.2125461), wk = 0.0028249 k( 307) = ( 0.5000000 0.5000000 -0.2212569), wk = 0.0028249 k( 308) = ( 0.5000000 0.5000000 -0.2299676), wk = 0.0028249 k( 309) = ( 0.5000000 0.5000000 -0.2386783), wk = 0.0028249 k( 310) = ( 0.5000000 0.5000000 -0.2473890), wk = 0.0028249 k( 311) = ( 0.5000000 0.5000000 -0.2560998), wk = 0.0028249 k( 312) = ( 0.5000000 0.5000000 -0.2648105), wk = 0.0028249 k( 313) = ( 0.5000000 0.5000000 -0.2735212), wk = 0.0028249 k( 314) = ( 0.5000000 0.5000000 -0.2822319), wk = 0.0028249 k( 315) = ( 0.5000000 0.5000000 -0.2909426), wk = 0.0028249 k( 316) = ( 0.5000000 0.5000000 -0.2996534), wk = 0.0028249 k( 317) = ( 0.5000000 0.5000000 -0.3083641), wk = 0.0028249 k( 318) = ( 0.5000000 0.5000000 -0.3170748), wk = 0.0028249 k( 319) = ( 0.5000000 0.5000000 -0.3257855), wk = 0.0028249 k( 320) = ( 0.5000000 0.5000000 -0.3344963), wk = 0.0028249 k( 321) = ( 0.5000000 0.5000000 -0.3432070), wk = 0.0028249 k( 322) = ( 0.5000000 0.5000000 -0.3519177), wk = 0.0028249 k( 323) = ( 0.5000000 0.5000000 -0.3606284), wk = 0.0028249 k( 324) = ( 0.5000000 0.5000000 -0.3693392), wk = 0.0028249 k( 325) = ( 0.5000000 0.5000000 -0.3780499), wk = 0.0028249 k( 326) = ( 0.5000000 0.5000000 -0.3867606), wk = 0.0028249 k( 327) = ( 0.5000000 0.5000000 -0.3954713), wk = 0.0028249 k( 328) = ( 0.5000000 0.5000000 -0.4041820), wk = 0.0028249 k( 329) = ( 0.5000000 0.5000000 -0.4128928), wk = 0.0028249 k( 330) = ( 0.5000000 0.5000000 -0.4216035), wk = 0.0028249 k( 331) = ( 0.5000000 0.5000000 -0.4303142), wk = 0.0028249 k( 332) = ( 0.5000000 0.5000000 -0.4390249), wk = 0.0028249 k( 333) = ( 0.5000000 0.5000000 -0.4477357), wk = 0.0028249 k( 334) = ( 0.5000000 0.5000000 -0.4564464), wk = 0.0028249 k( 335) = ( 0.5000000 0.5000000 -0.4651571), wk = 0.0028249 k( 336) = ( 0.5000000 0.5000000 -0.4738678), wk = 0.0028249 k( 337) = ( 0.5000000 0.5000000 -0.4825785), wk = 0.0028249 k( 338) = ( 0.5000000 0.5000000 -0.4912893), wk = 0.0028249 k( 339) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028249 k( 340) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 341) = ( 0.0178571 0.0178571 0.4821429), wk = 0.0028249 k( 342) = ( 0.0357143 0.0357143 0.4642857), wk = 0.0028249 k( 343) = ( 0.0535714 0.0535714 0.4464286), wk = 0.0028249 k( 344) = ( 0.0714286 0.0714286 0.4285714), wk = 0.0028249 k( 345) = ( 0.0892857 0.0892857 0.4107143), wk = 0.0028249 k( 346) = ( 0.1071429 0.1071429 0.3928571), wk = 0.0028249 k( 347) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0028249 k( 348) = ( 0.1428571 0.1428571 0.3571429), wk = 0.0028249 k( 349) = ( 0.1607143 0.1607143 0.3392857), wk = 0.0028249 k( 350) = ( 0.1785714 0.1785714 0.3214286), wk = 0.0028249 k( 351) = ( 0.1964286 0.1964286 0.3035714), wk = 0.0028249 k( 352) = ( 0.2142857 0.2142857 0.2857143), wk = 0.0028249 k( 353) = ( 0.2321429 0.2321429 0.2678571), wk = 0.0028249 k( 354) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 Dense grid: 38067 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 22947 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 170, 48) NL pseudopotentials 0.22 Mb ( 85, 171) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1057) G-vector shells 0.00 Mb ( 502) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 170, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.25 Mb ( 171, 2, 48) The potential is recalculated from file : ./BaxNiPx2.save/charge-density.dat Starting wfc are 62 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.9 secs Computing kpt #: 2 total cpu time spent up to now is 4.6 secs Computing kpt #: 3 total cpu time spent up to now is 5.2 secs Computing kpt #: 4 total cpu time spent up to now is 5.7 secs Computing kpt #: 5 total cpu time spent up to now is 6.2 secs Computing kpt #: 6 total cpu time spent up to now is 6.8 secs Computing kpt #: 7 total cpu time spent up to now is 7.3 secs Computing kpt #: 8 total cpu time spent up to now is 7.8 secs Computing kpt #: 9 total cpu time spent up to now is 8.3 secs Computing kpt #: 10 total cpu time spent up to now is 8.8 secs Computing kpt #: 11 total cpu time spent up to now is 9.4 secs Computing kpt #: 12 total cpu time spent up to now is 9.9 secs Computing kpt #: 13 total cpu time spent up to now is 10.5 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 12.0 secs Computing kpt #: 16 total cpu time spent up to now is 12.9 secs Computing kpt #: 17 total cpu time spent up to now is 13.6 secs Computing kpt #: 18 total cpu time spent up to now is 14.3 secs Computing kpt #: 19 total cpu time spent up to now is 14.9 secs Computing kpt #: 20 total cpu time spent up to now is 15.5 secs Computing kpt #: 21 total cpu time spent up to now is 16.1 secs Computing kpt #: 22 total cpu time spent up to now is 16.6 secs Computing kpt #: 23 total cpu time spent up to now is 17.2 secs Computing kpt #: 24 total cpu time spent up to now is 17.9 secs Computing kpt #: 25 total cpu time spent up to now is 18.5 secs Computing kpt #: 26 total cpu time spent up to now is 19.1 secs Computing kpt #: 27 total cpu time spent up to now is 19.8 secs Computing kpt #: 28 total cpu time spent up to now is 20.4 secs Computing kpt #: 29 total cpu time spent up to now is 21.1 secs Computing kpt #: 30 total cpu time spent up to now is 22.0 secs Computing kpt #: 31 total cpu time spent up to now is 22.6 secs Computing kpt #: 32 total cpu time spent up to now is 23.3 secs Computing kpt #: 33 total cpu time spent up to now is 23.9 secs Computing kpt #: 34 total cpu time spent up to now is 24.6 secs Computing kpt #: 35 total cpu time spent up to now is 25.2 secs Computing kpt #: 36 total cpu time spent up to now is 25.9 secs Computing kpt #: 37 total cpu time spent up to now is 26.7 secs Computing kpt #: 38 total cpu time spent up to now is 27.4 secs Computing kpt #: 39 total cpu time spent up to now is 28.0 secs Computing kpt #: 40 total cpu time spent up to now is 28.8 secs Computing kpt #: 41 total cpu time spent up to now is 29.3 secs Computing kpt #: 42 total cpu time spent up to now is 30.0 secs Computing kpt #: 43 total cpu time spent up to now is 30.5 secs Computing kpt #: 44 total cpu time spent up to now is 31.1 secs Computing kpt #: 45 total cpu time spent up to now is 31.7 secs Computing kpt #: 46 total cpu time spent up to now is 32.2 secs Computing kpt #: 47 total cpu time spent up to now is 32.8 secs Computing kpt #: 48 total cpu time spent up to now is 33.3 secs Computing kpt #: 49 total cpu time spent up to now is 33.8 secs Computing kpt #: 50 total cpu time spent up to now is 34.4 secs Computing kpt #: 51 total cpu time spent up to now is 34.9 secs Computing kpt #: 52 total cpu time spent up to now is 35.4 secs Computing kpt #: 53 total cpu time spent up to now is 35.9 secs Computing kpt #: 54 total cpu time spent up to now is 36.4 secs Computing kpt #: 55 total cpu time spent up to now is 37.0 secs Computing kpt #: 56 total cpu time spent up to now is 37.4 secs Computing kpt #: 57 total cpu time spent up to now is 38.0 secs Computing kpt #: 58 total cpu time spent up to now is 38.4 secs Computing kpt #: 59 total cpu time spent up to now is 38.9 secs Computing kpt #: 60 total cpu time spent up to now is 39.4 secs Computing kpt #: 61 total cpu time spent up to now is 39.9 secs Computing kpt #: 62 total cpu time spent up to now is 40.5 secs Computing kpt #: 63 total cpu time spent up to now is 41.0 secs Computing kpt #: 64 total cpu time spent up to now is 41.5 secs Computing kpt #: 65 total cpu time spent up to now is 42.0 secs Computing kpt #: 66 total cpu time spent up to now is 42.5 secs Computing kpt #: 67 total cpu time spent up to now is 43.1 secs Computing kpt #: 68 total cpu time spent up to now is 43.6 secs Computing kpt #: 69 total cpu time spent up to now is 44.2 secs Computing kpt #: 70 total cpu time spent up to now is 44.7 secs Computing kpt #: 71 total cpu time spent up to now is 45.2 secs Computing kpt #: 72 total cpu time spent up to now is 45.8 secs Computing kpt #: 73 total cpu time spent up to now is 46.3 secs Computing kpt #: 74 total cpu time spent up to now is 46.9 secs Computing kpt #: 75 total cpu time spent up to now is 47.6 secs Computing kpt #: 76 total cpu time spent up to now is 48.2 secs Computing kpt #: 77 total cpu time spent up to now is 48.7 secs Computing kpt #: 78 total cpu time spent up to now is 49.3 secs Computing kpt #: 79 total cpu time spent up to now is 49.8 secs Computing kpt #: 80 total cpu time spent up to now is 50.4 secs Computing kpt #: 81 total cpu time spent up to now is 50.9 secs Computing kpt #: 82 total cpu time spent up to now is 51.5 secs Computing kpt #: 83 total cpu time spent up to now is 52.0 secs Computing kpt #: 84 total cpu time spent up to now is 52.5 secs Computing kpt #: 85 total cpu time spent up to now is 53.2 secs Computing kpt #: 86 total cpu time spent up to now is 53.8 secs Computing kpt #: 87 total cpu time spent up to now is 54.5 secs Computing kpt #: 88 total cpu time spent up to now is 55.3 secs Computing kpt #: 89 total cpu time spent up to now is 56.0 secs Computing kpt #: 90 total cpu time spent up to now is 56.8 secs Computing kpt #: 91 total cpu time spent up to now is 57.6 secs Computing kpt #: 92 total cpu time spent up to now is 58.5 secs Computing kpt #: 93 total cpu time spent up to now is 59.3 secs Computing kpt #: 94 total cpu time spent up to now is 60.2 secs Computing kpt #: 95 total cpu time spent up to now is 61.1 secs Computing kpt #: 96 total cpu time spent up to now is 61.9 secs Computing kpt #: 97 total cpu time spent up to now is 62.5 secs Computing kpt #: 98 total cpu time spent up to now is 63.1 secs Computing kpt #: 99 total cpu time spent up to now is 63.8 secs Computing kpt #: 100 total cpu time spent up to now is 66.2 secs Computing kpt #: 101 total cpu time spent up to now is 66.8 secs Computing kpt #: 102 total cpu time spent up to now is 67.4 secs Computing kpt #: 103 total cpu time spent up to now is 67.9 secs Computing kpt #: 104 total cpu time spent up to now is 68.4 secs Computing kpt #: 105 total cpu time spent up to now is 69.1 secs Computing kpt #: 106 total cpu time spent up to now is 69.6 secs Computing kpt #: 107 total cpu time spent up to now is 70.2 secs Computing kpt #: 108 total cpu time spent up to now is 70.8 secs Computing kpt #: 109 total cpu time spent up to now is 71.4 secs Computing kpt #: 110 total cpu time spent up to now is 72.0 secs Computing kpt #: 111 total cpu time spent up to now is 72.5 secs Computing kpt #: 112 total cpu time spent up to now is 73.1 secs Computing kpt #: 113 total cpu time spent up to now is 73.7 secs Computing kpt #: 114 total cpu time spent up to now is 74.3 secs Computing kpt #: 115 total cpu time spent up to now is 74.9 secs Computing kpt #: 116 total cpu time spent up to now is 75.4 secs Computing kpt #: 117 total cpu time spent up to now is 76.0 secs Computing kpt #: 118 total cpu time spent up to now is 76.5 secs Computing kpt #: 119 total cpu time spent up to now is 77.0 secs Computing kpt #: 120 total cpu time spent up to now is 77.6 secs Computing kpt #: 121 total cpu time spent up to now is 78.1 secs Computing kpt #: 122 total cpu time spent up to now is 78.7 secs Computing kpt #: 123 total cpu time spent up to now is 79.2 secs Computing kpt #: 124 total cpu time spent up to now is 79.7 secs Computing kpt #: 125 total cpu time spent up to now is 80.2 secs Computing kpt #: 126 total cpu time spent up to now is 80.8 secs Computing kpt #: 127 total cpu time spent up to now is 81.3 secs Computing kpt #: 128 total cpu time spent up to now is 81.8 secs Computing kpt #: 129 total cpu time spent up to now is 82.4 secs Computing kpt #: 130 total cpu time spent up to now is 82.9 secs Computing kpt #: 131 total cpu time spent up to now is 83.4 secs Computing kpt #: 132 total cpu time spent up to now is 83.9 secs Computing kpt #: 133 total cpu time spent up to now is 84.5 secs Computing kpt #: 134 total cpu time spent up to now is 85.0 secs Computing kpt #: 135 total cpu time spent up to now is 85.5 secs Computing kpt #: 136 total cpu time spent up to now is 86.1 secs Computing kpt #: 137 total cpu time spent up to now is 86.6 secs Computing kpt #: 138 total cpu time spent up to now is 87.1 secs Computing kpt #: 139 total cpu time spent up to now is 87.6 secs Computing kpt #: 140 total cpu time spent up to now is 88.2 secs Computing kpt #: 141 total cpu time spent up to now is 88.7 secs Computing kpt #: 142 total cpu time spent up to now is 89.2 secs Computing kpt #: 143 total cpu time spent up to now is 89.7 secs Computing kpt #: 144 total cpu time spent up to now is 90.3 secs Computing kpt #: 145 total cpu time spent up to now is 90.8 secs Computing kpt #: 146 total cpu time spent up to now is 91.3 secs Computing kpt #: 147 total cpu time spent up to now is 92.0 secs Computing kpt #: 148 total cpu time spent up to now is 92.5 secs Computing kpt #: 149 total cpu time spent up to now is 93.0 secs Computing kpt #: 150 total cpu time spent up to now is 93.6 secs Computing kpt #: 151 total cpu time spent up to now is 94.1 secs Computing kpt #: 152 total cpu time spent up to now is 94.8 secs Computing kpt #: 153 total cpu time spent up to now is 95.4 secs Computing kpt #: 154 total cpu time spent up to now is 96.1 secs Computing kpt #: 155 total cpu time spent up to now is 96.8 secs Computing kpt #: 156 total cpu time spent up to now is 97.7 secs Computing kpt #: 157 total cpu time spent up to now is 98.5 secs Computing kpt #: 158 total cpu time spent up to now is 99.4 secs Computing kpt #: 159 total cpu time spent up to now is 100.2 secs Computing kpt #: 160 total cpu time spent up to now is 100.9 secs Computing kpt #: 161 total cpu time spent up to now is 101.6 secs Computing kpt #: 162 total cpu time spent up to now is 102.3 secs Computing kpt #: 163 total cpu time spent up to now is 102.9 secs Computing kpt #: 164 total cpu time spent up to now is 103.6 secs Computing kpt #: 165 total cpu time spent up to now is 104.1 secs Computing kpt #: 166 total cpu time spent up to now is 104.6 secs Computing kpt #: 167 total cpu time spent up to now is 105.2 secs Computing kpt #: 168 total cpu time spent up to now is 105.7 secs Computing kpt #: 169 total cpu time spent up to now is 106.2 secs Computing kpt #: 170 total cpu time spent up to now is 106.7 secs Computing kpt #: 171 total cpu time spent up to now is 107.2 secs Computing kpt #: 172 total cpu time spent up to now is 107.8 secs Computing kpt #: 173 total cpu time spent up to now is 108.3 secs Computing kpt #: 174 total cpu time spent up to now is 108.8 secs Computing kpt #: 175 total cpu time spent up to now is 109.3 secs Computing kpt #: 176 total cpu time spent up to now is 110.6 secs Computing kpt #: 177 total cpu time spent up to now is 111.1 secs Computing kpt #: 178 total cpu time spent up to now is 111.6 secs Computing kpt #: 179 total cpu time spent up to now is 112.1 secs Computing kpt #: 180 total cpu time spent up to now is 112.6 secs Computing kpt #: 181 total cpu time spent up to now is 113.2 secs Computing kpt #: 182 total cpu time spent up to now is 113.7 secs Computing kpt #: 183 total cpu time spent up to now is 114.2 secs Computing kpt #: 184 total cpu time spent up to now is 114.7 secs Computing kpt #: 185 total cpu time spent up to now is 115.3 secs Computing kpt #: 186 total cpu time spent up to now is 115.8 secs Computing kpt #: 187 total cpu time spent up to now is 116.3 secs Computing kpt #: 188 total cpu time spent up to now is 116.9 secs Computing kpt #: 189 total cpu time spent up to now is 117.4 secs Computing kpt #: 190 total cpu time spent up to now is 117.9 secs Computing kpt #: 191 total cpu time spent up to now is 118.6 secs Computing kpt #: 192 total cpu time spent up to now is 119.2 secs Computing kpt #: 193 total cpu time spent up to now is 119.9 secs Computing kpt #: 194 total cpu time spent up to now is 120.6 secs Computing kpt #: 195 total cpu time spent up to now is 121.3 secs Computing kpt #: 196 total cpu time spent up to now is 122.2 secs Computing kpt #: 197 total cpu time spent up to now is 123.5 secs Computing kpt #: 198 total cpu time spent up to now is 125.0 secs Computing kpt #: 199 total cpu time spent up to now is 125.9 secs Computing kpt #: 200 total cpu time spent up to now is 126.9 secs Computing kpt #: 201 total cpu time spent up to now is 127.5 secs Computing kpt #: 202 total cpu time spent up to now is 128.0 secs Computing kpt #: 203 total cpu time spent up to now is 128.6 secs Computing kpt #: 204 total cpu time spent up to now is 129.1 secs Computing kpt #: 205 total cpu time spent up to now is 129.6 secs Computing kpt #: 206 total cpu time spent up to now is 130.1 secs Computing kpt #: 207 total cpu time spent up to now is 130.7 secs Computing kpt #: 208 total cpu time spent up to now is 131.2 secs Computing kpt #: 209 total cpu time spent up to now is 131.7 secs Computing kpt #: 210 total cpu time spent up to now is 132.3 secs Computing kpt #: 211 total cpu time spent up to now is 132.8 secs Computing kpt #: 212 total cpu time spent up to now is 133.4 secs Computing kpt #: 213 total cpu time spent up to now is 134.0 secs Computing kpt #: 214 total cpu time spent up to now is 134.6 secs Computing kpt #: 215 total cpu time spent up to now is 135.3 secs Computing kpt #: 216 total cpu time spent up to now is 135.9 secs Computing kpt #: 217 total cpu time spent up to now is 136.5 secs Computing kpt #: 218 total cpu time spent up to now is 137.2 secs Computing kpt #: 219 total cpu time spent up to now is 137.8 secs Computing kpt #: 220 total cpu time spent up to now is 138.4 secs Computing kpt #: 221 total cpu time spent up to now is 139.1 secs Computing kpt #: 222 total cpu time spent up to now is 139.7 secs Computing kpt #: 223 total cpu time spent up to now is 140.4 secs Computing kpt #: 224 total cpu time spent up to now is 141.0 secs Computing kpt #: 225 total cpu time spent up to now is 141.6 secs Computing kpt #: 226 total cpu time spent up to now is 142.3 secs Computing kpt #: 227 total cpu time spent up to now is 142.8 secs Computing kpt #: 228 total cpu time spent up to now is 143.4 secs Computing kpt #: 229 total cpu time spent up to now is 143.9 secs Computing kpt #: 230 total cpu time spent up to now is 144.5 secs Computing kpt #: 231 total cpu time spent up to now is 145.0 secs Computing kpt #: 232 total cpu time spent up to now is 145.5 secs Computing kpt #: 233 total cpu time spent up to now is 146.1 secs Computing kpt #: 234 total cpu time spent up to now is 146.7 secs Computing kpt #: 235 total cpu time spent up to now is 147.3 secs Computing kpt #: 236 total cpu time spent up to now is 148.0 secs Computing kpt #: 237 total cpu time spent up to now is 148.7 secs Computing kpt #: 238 total cpu time spent up to now is 149.4 secs Computing kpt #: 239 total cpu time spent up to now is 150.1 secs Computing kpt #: 240 total cpu time spent up to now is 151.0 secs Computing kpt #: 241 total cpu time spent up to now is 151.9 secs Computing kpt #: 242 total cpu time spent up to now is 153.0 secs Computing kpt #: 243 total cpu time spent up to now is 154.4 secs Computing kpt #: 244 total cpu time spent up to now is 155.3 secs Computing kpt #: 245 total cpu time spent up to now is 156.1 secs Computing kpt #: 246 total cpu time spent up to now is 156.9 secs Computing kpt #: 247 total cpu time spent up to now is 157.5 secs Computing kpt #: 248 total cpu time spent up to now is 158.1 secs Computing kpt #: 249 total cpu time spent up to now is 158.7 secs Computing kpt #: 250 total cpu time spent up to now is 159.4 secs Computing kpt #: 251 total cpu time spent up to now is 160.0 secs Computing kpt #: 252 total cpu time spent up to now is 160.7 secs Computing kpt #: 253 total cpu time spent up to now is 161.4 secs Computing kpt #: 254 total cpu time spent up to now is 162.0 secs Computing kpt #: 255 total cpu time spent up to now is 162.7 secs Computing kpt #: 256 total cpu time spent up to now is 163.3 secs Computing kpt #: 257 total cpu time spent up to now is 163.9 secs Computing kpt #: 258 total cpu time spent up to now is 164.4 secs Computing kpt #: 259 total cpu time spent up to now is 165.0 secs Computing kpt #: 260 total cpu time spent up to now is 165.6 secs Computing kpt #: 261 total cpu time spent up to now is 166.1 secs Computing kpt #: 262 total cpu time spent up to now is 166.7 secs Computing kpt #: 263 total cpu time spent up to now is 167.3 secs Computing kpt #: 264 total cpu time spent up to now is 167.8 secs Computing kpt #: 265 total cpu time spent up to now is 168.4 secs Computing kpt #: 266 total cpu time spent up to now is 169.0 secs Computing kpt #: 267 total cpu time spent up to now is 169.5 secs Computing kpt #: 268 total cpu time spent up to now is 170.1 secs Computing kpt #: 269 total cpu time spent up to now is 170.6 secs Computing kpt #: 270 total cpu time spent up to now is 171.2 secs Computing kpt #: 271 total cpu time spent up to now is 171.7 secs Computing kpt #: 272 total cpu time spent up to now is 172.3 secs Computing kpt #: 273 total cpu time spent up to now is 172.8 secs Computing kpt #: 274 total cpu time spent up to now is 173.5 secs Computing kpt #: 275 total cpu time spent up to now is 174.1 secs Computing kpt #: 276 total cpu time spent up to now is 174.7 secs Computing kpt #: 277 total cpu time spent up to now is 175.3 secs Computing kpt #: 278 total cpu time spent up to now is 175.8 secs Computing kpt #: 279 total cpu time spent up to now is 176.4 secs Computing kpt #: 280 total cpu time spent up to now is 176.9 secs Computing kpt #: 281 total cpu time spent up to now is 177.5 secs Computing kpt #: 282 total cpu time spent up to now is 178.0 secs Computing kpt #: 283 total cpu time spent up to now is 178.5 secs Computing kpt #: 284 total cpu time spent up to now is 179.1 secs Computing kpt #: 285 total cpu time spent up to now is 179.6 secs Computing kpt #: 286 total cpu time spent up to now is 180.1 secs Computing kpt #: 287 total cpu time spent up to now is 180.6 secs Computing kpt #: 288 total cpu time spent up to now is 181.2 secs Computing kpt #: 289 total cpu time spent up to now is 181.7 secs Computing kpt #: 290 total cpu time spent up to now is 182.2 secs Computing kpt #: 291 total cpu time spent up to now is 182.8 secs Computing kpt #: 292 total cpu time spent up to now is 183.3 secs Computing kpt #: 293 total cpu time spent up to now is 183.9 secs Computing kpt #: 294 total cpu time spent up to now is 184.4 secs Computing kpt #: 295 total cpu time spent up to now is 185.0 secs Computing kpt #: 296 total cpu time spent up to now is 185.7 secs Computing kpt #: 297 total cpu time spent up to now is 186.3 secs Computing kpt #: 298 total cpu time spent up to now is 186.9 secs Computing kpt #: 299 total cpu time spent up to now is 187.5 secs Computing kpt #: 300 total cpu time spent up to now is 188.0 secs Computing kpt #: 301 total cpu time spent up to now is 188.6 secs Computing kpt #: 302 total cpu time spent up to now is 189.1 secs Computing kpt #: 303 total cpu time spent up to now is 189.7 secs Computing kpt #: 304 total cpu time spent up to now is 190.2 secs Computing kpt #: 305 total cpu time spent up to now is 190.7 secs Computing kpt #: 306 total cpu time spent up to now is 191.3 secs Computing kpt #: 307 total cpu time spent up to now is 191.8 secs Computing kpt #: 308 total cpu time spent up to now is 192.3 secs Computing kpt #: 309 total cpu time spent up to now is 192.9 secs Computing kpt #: 310 total cpu time spent up to now is 193.4 secs Computing kpt #: 311 total cpu time spent up to now is 193.9 secs Computing kpt #: 312 total cpu time spent up to now is 194.5 secs Computing kpt #: 313 total cpu time spent up to now is 195.0 secs Computing kpt #: 314 total cpu time spent up to now is 195.5 secs Computing kpt #: 315 total cpu time spent up to now is 196.0 secs Computing kpt #: 316 total cpu time spent up to now is 196.6 secs Computing kpt #: 317 total cpu time spent up to now is 197.1 secs Computing kpt #: 318 total cpu time spent up to now is 197.6 secs Computing kpt #: 319 total cpu time spent up to now is 198.2 secs Computing kpt #: 320 total cpu time spent up to now is 198.7 secs Computing kpt #: 321 total cpu time spent up to now is 199.4 secs Computing kpt #: 322 total cpu time spent up to now is 200.1 secs Computing kpt #: 323 total cpu time spent up to now is 200.7 secs Computing kpt #: 324 total cpu time spent up to now is 201.4 secs Computing kpt #: 325 total cpu time spent up to now is 202.1 secs Computing kpt #: 326 total cpu time spent up to now is 202.8 secs Computing kpt #: 327 total cpu time spent up to now is 203.5 secs Computing kpt #: 328 total cpu time spent up to now is 204.2 secs Computing kpt #: 329 total cpu time spent up to now is 204.8 secs Computing kpt #: 330 total cpu time spent up to now is 205.4 secs Computing kpt #: 331 total cpu time spent up to now is 206.1 secs Computing kpt #: 332 total cpu time spent up to now is 206.6 secs Computing kpt #: 333 total cpu time spent up to now is 207.1 secs Computing kpt #: 334 total cpu time spent up to now is 207.7 secs Computing kpt #: 335 total cpu time spent up to now is 208.2 secs Computing kpt #: 336 total cpu time spent up to now is 208.7 secs Computing kpt #: 337 total cpu time spent up to now is 209.3 secs Computing kpt #: 338 total cpu time spent up to now is 209.8 secs Computing kpt #: 339 total cpu time spent up to now is 210.3 secs Computing kpt #: 340 total cpu time spent up to now is 210.8 secs Computing kpt #: 341 total cpu time spent up to now is 211.3 secs Computing kpt #: 342 total cpu time spent up to now is 211.8 secs Computing kpt #: 343 total cpu time spent up to now is 212.3 secs Computing kpt #: 344 total cpu time spent up to now is 212.8 secs Computing kpt #: 345 total cpu time spent up to now is 213.3 secs Computing kpt #: 346 total cpu time spent up to now is 213.9 secs Computing kpt #: 347 total cpu time spent up to now is 214.4 secs Computing kpt #: 348 total cpu time spent up to now is 214.9 secs Computing kpt #: 349 total cpu time spent up to now is 215.5 secs Computing kpt #: 350 total cpu time spent up to now is 216.0 secs Computing kpt #: 351 total cpu time spent up to now is 216.7 secs Computing kpt #: 352 total cpu time spent up to now is 217.3 secs Computing kpt #: 353 total cpu time spent up to now is 217.9 secs Computing kpt #: 354 total cpu time spent up to now is 218.4 secs ethr = 2.50E-08, avg # of iterations = 21.3 total cpu time spent up to now is 218.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2871 PWs) bands (ev): -16.9769 -16.9769 -3.5713 -3.5713 -1.8064 -1.8064 -1.6202 -1.6202 -1.3485 -1.3485 0.8303 0.8303 5.5351 5.5351 6.8256 6.8256 6.8328 6.8328 6.8565 6.8565 7.1274 7.1274 7.1334 7.1334 7.4773 7.4773 8.8056 8.8056 9.0475 9.0475 9.0804 9.0804 9.4221 9.4221 9.4731 9.4731 9.7196 9.7196 11.1648 11.1648 12.4440 12.4440 12.4683 12.4683 13.2764 13.2764 13.6872 13.6872 k = 0.0000 0.0000 0.0205 ( 2867 PWs) bands (ev): -16.9768 -16.9768 -3.5715 -3.5715 -1.8079 -1.8079 -1.6199 -1.6199 -1.3467 -1.3467 0.8296 0.8296 5.5368 5.5368 6.8245 6.8245 6.8325 6.8325 6.8563 6.8563 7.1262 7.1262 7.1330 7.1330 7.4783 7.4783 8.8051 8.8051 9.0468 9.0468 9.0807 9.0807 9.4199 9.4199 9.4704 9.4704 9.7229 9.7229 11.1642 11.1642 12.4405 12.4405 12.4672 12.4672 13.2732 13.2732 13.6930 13.6930 k = 0.0000 0.0000 0.0411 ( 2863 PWs) bands (ev): -16.9765 -16.9765 -3.5722 -3.5722 -1.8121 -1.8121 -1.6190 -1.6190 -1.3413 -1.3413 0.8272 0.8272 5.5417 5.5417 6.8201 6.8201 6.8326 6.8326 6.8560 6.8560 7.1188 7.1188 7.1351 7.1351 7.4810 7.4810 8.8036 8.8036 9.0446 9.0446 9.0814 9.0814 9.4129 9.4129 9.4634 9.4634 9.7323 9.7323 11.1624 11.1624 12.4231 12.4231 12.4713 12.4713 13.2636 13.2636 13.7102 13.7102 k = 0.0000 0.0000 0.0616 ( 2863 PWs) bands (ev): -16.9760 -16.9760 -3.5734 -3.5734 -1.8186 -1.8186 -1.6180 -1.6180 -1.3324 -1.3324 0.8234 0.8234 5.5497 5.5497 6.8117 6.8117 6.8339 6.8339 6.8559 6.8559 7.1049 7.1049 7.1402 7.1402 7.4853 7.4853 8.8011 8.8011 9.0409 9.0409 9.0827 9.0827 9.4009 9.4009 9.4538 9.4538 9.7462 9.7462 11.1594 11.1594 12.3895 12.3895 12.4841 12.4841 13.2481 13.2481 13.7387 13.7387 k = 0.0000 0.0000 0.0822 ( 2867 PWs) bands (ev): -16.9753 -16.9753 -3.5749 -3.5749 -1.8271 -1.8271 -1.6172 -1.6172 -1.3200 -1.3200 0.8180 0.8180 5.5609 5.5609 6.7993 6.7993 6.8362 6.8362 6.8561 6.8561 7.0851 7.0851 7.1474 7.1474 7.4910 7.4910 8.7977 8.7977 9.0358 9.0358 9.0842 9.0842 9.3841 9.3841 9.4434 9.4434 9.7629 9.7629 11.1552 11.1552 12.3434 12.3434 12.5036 12.5036 13.2270 13.2270 13.7783 13.7783 k = 0.0000 0.0000 0.1027 ( 2859 PWs) bands (ev): -16.9743 -16.9743 -3.5770 -3.5770 -1.8370 -1.8370 -1.6170 -1.6170 -1.3043 -1.3043 0.8112 0.8112 5.5750 5.5750 6.7833 6.7833 6.8392 6.8392 6.8570 6.8570 7.0599 7.0599 7.1564 7.1564 7.4984 7.4984 8.7935 8.7935 9.0294 9.0294 9.0861 9.0861 9.3637 9.3637 9.4325 9.4325 9.7810 9.7810 11.1500 11.1500 12.2873 12.2873 12.5291 12.5291 13.2010 13.2010 13.8289 13.8289 k = 0.0000 0.0000 0.1233 ( 2859 PWs) bands (ev): -16.9732 -16.9732 -3.5795 -3.5795 -1.8478 -1.8478 -1.6176 -1.6176 -1.2855 -1.2855 0.8029 0.8029 5.5918 5.5918 6.7642 6.7642 6.8430 6.8430 6.8585 6.8585 7.0294 7.0294 7.1669 7.1669 7.5069 7.5069 8.7886 8.7886 9.0217 9.0217 9.0880 9.0880 9.3410 9.3410 9.4209 9.4209 9.7995 9.7995 11.1436 11.1436 12.2236 12.2236 12.5601 12.5601 13.1707 13.1707 13.8900 13.8900 k = 0.0000 0.0000 0.1438 ( 2857 PWs) bands (ev): -16.9719 -16.9719 -3.5824 -3.5824 -1.8590 -1.8590 -1.6192 -1.6192 -1.2638 -1.2638 0.7934 0.7934 5.6112 5.6112 6.7423 6.7423 6.8475 6.8475 6.8608 6.8608 6.9939 6.9939 7.1787 7.1787 7.5167 7.5167 8.7831 8.7831 9.0126 9.0126 9.0898 9.0898 9.3173 9.3173 9.4084 9.4084 9.8177 9.8177 11.1362 11.1362 12.1543 12.1543 12.5965 12.5965 13.1368 13.1368 13.9612 13.9612 k = 0.0000 0.0000 0.1643 ( 2857 PWs) bands (ev): -16.9704 -16.9704 -3.5858 -3.5858 -1.8705 -1.8705 -1.6218 -1.6218 -1.2395 -1.2395 0.7825 0.7825 5.6327 5.6327 6.7181 6.7181 6.8526 6.8526 6.8639 6.8639 6.9536 6.9536 7.1915 7.1915 7.5273 7.5273 8.7771 8.7771 9.0024 9.0024 9.0912 9.0912 9.2934 9.2934 9.3949 9.3949 9.8352 9.8352 11.1277 11.1277 12.0809 12.0809 12.6381 12.6381 13.1001 13.1001 14.0422 14.0422 k = 0.0000 0.0000 0.1849 ( 2857 PWs) bands (ev): -16.9687 -16.9687 -3.5896 -3.5896 -1.8819 -1.8819 -1.6254 -1.6254 -1.2128 -1.2128 0.7705 0.7705 5.6559 5.6559 6.6921 6.6921 6.8583 6.8583 6.8677 6.8677 6.9090 6.9090 7.2051 7.2051 7.5388 7.5388 8.7707 8.7707 8.9909 8.9909 9.0918 9.0918 9.2701 9.2701 9.3802 9.3802 9.8517 9.8517 11.1183 11.1183 12.0051 12.0051 12.6847 12.6847 13.0613 13.0613 14.1324 14.1324 k = 0.0000 0.0000 0.2054 ( 2855 PWs) bands (ev): -16.9668 -16.9668 -3.5939 -3.5939 -1.8931 -1.8931 -1.6300 -1.6300 -1.1839 -1.1839 0.7574 0.7574 5.6803 5.6803 6.6648 6.6648 6.8562 6.8562 6.8660 6.8660 6.8754 6.8754 7.2191 7.2191 7.5510 7.5510 8.7640 8.7640 8.9784 8.9784 9.0912 9.0912 9.2481 9.2481 9.3643 9.3643 9.8670 9.8670 11.1079 11.1079 11.9280 11.9280 12.7362 12.7362 13.0209 13.0209 14.2314 14.2314 k = 0.0000 0.0000 0.2260 ( 2855 PWs) bands (ev): -16.9647 -16.9647 -3.5985 -3.5985 -1.9038 -1.9038 -1.6354 -1.6354 -1.1531 -1.1531 0.7433 0.7433 5.7054 5.7054 6.6369 6.6369 6.8053 6.8053 6.8724 6.8724 6.8803 6.8803 7.2335 7.2335 7.5639 7.5639 8.7570 8.7570 8.9651 8.9651 9.0887 9.0887 9.2279 9.2279 9.3475 9.3475 9.8810 9.8810 11.0964 11.0964 11.8508 11.8508 12.7923 12.7923 12.9796 12.9796 14.3388 14.3388 k = 0.0000 0.0000 0.2465 ( 2855 PWs) bands (ev): -16.9625 -16.9625 -3.6036 -3.6036 -1.9141 -1.9141 -1.6415 -1.6415 -1.1206 -1.1206 0.7283 0.7283 5.7303 5.7303 6.6092 6.6092 6.7489 6.7489 6.8802 6.8802 6.8874 6.8874 7.2479 7.2479 7.5773 7.5773 8.7498 8.7498 8.9509 8.9509 9.0839 9.0839 9.2101 9.2101 9.3297 9.3297 9.8938 9.8938 11.0839 11.0839 11.7743 11.7743 12.8530 12.8530 12.9378 12.9378 14.4539 14.4539 k = 0.0000 0.0000 0.2670 ( 2847 PWs) bands (ev): -16.9601 -16.9601 -3.6091 -3.6091 -1.9239 -1.9239 -1.6481 -1.6481 -1.0866 -1.0866 0.7125 0.7125 5.7540 5.7540 6.5828 6.5828 6.6892 6.6892 6.8891 6.8891 6.8955 6.8955 7.2620 7.2620 7.5911 7.5911 8.7425 8.7425 8.9360 8.9360 9.0762 9.0762 9.1950 9.1950 9.3112 9.3112 9.9053 9.9053 11.0704 11.0704 11.6993 11.6993 12.8951 12.8951 12.9187 12.9187 14.5764 14.5764 k = 0.0000 0.0000 0.2876 ( 2847 PWs) bands (ev): -16.9576 -16.9576 -3.6149 -3.6149 -1.9330 -1.9330 -1.6552 -1.6552 -1.0513 -1.0513 0.6961 0.6961 5.7752 5.7752 6.5585 6.5585 6.6269 6.6269 6.8989 6.8989 6.9046 6.9046 7.2758 7.2758 7.6052 7.6052 8.7349 8.7349 8.9204 8.9204 9.0655 9.0655 9.1823 9.1823 9.2921 9.2921 9.9156 9.9156 11.0557 11.0557 11.6264 11.6264 12.8536 12.8536 12.9876 12.9876 14.7056 14.7056 k = 0.0000 0.0000 0.3081 ( 2851 PWs) bands (ev): -16.9549 -16.9549 -3.6211 -3.6211 -1.9416 -1.9416 -1.6627 -1.6627 -1.0147 -1.0147 0.6791 0.6791 5.7927 5.7927 6.5370 6.5370 6.5631 6.5631 6.9097 6.9097 6.9144 6.9144 7.2888 7.2888 7.6196 7.6196 8.7270 8.7270 8.9044 8.9044 9.0521 9.0521 9.1715 9.1715 9.2726 9.2726 9.9246 9.9246 11.0399 11.0399 11.5563 11.5563 12.8118 12.8118 13.0609 13.0609 14.7207 14.7207 k = 0.0000 0.0000 0.3287 ( 2847 PWs) bands (ev): -16.9520 -16.9520 -3.6276 -3.6276 -1.9497 -1.9497 -1.6703 -1.6703 -0.9771 -0.9771 0.6617 0.6617 5.8047 5.8047 6.4923 6.4923 6.5258 6.5258 6.9215 6.9215 6.9253 6.9253 7.3011 7.3011 7.6342 7.6342 8.7189 8.7189 8.8881 8.8881 9.0369 9.0369 9.1614 9.1614 9.2530 9.2530 9.9326 9.9326 11.0229 11.0229 11.4893 11.4893 12.7702 12.7702 13.1382 13.1382 14.6927 14.6927 k = 0.0000 0.0000 0.3492 ( 2853 PWs) bands (ev): -16.9491 -16.9491 -3.6345 -3.6345 -1.9571 -1.9571 -1.6780 -1.6780 -0.9385 -0.9385 0.6439 0.6439 5.8099 5.8099 6.4244 6.4244 6.5166 6.5166 6.9337 6.9337 6.9373 6.9373 7.3123 7.3123 7.6489 7.6489 8.7103 8.7103 8.8717 8.8717 9.0205 9.0205 9.1509 9.1509 9.2337 9.2337 9.9395 9.9395 11.0045 11.0045 11.4259 11.4259 12.7287 12.7287 13.2194 13.2194 14.6597 14.6597 k = 0.0000 0.0000 0.3698 ( 2849 PWs) bands (ev): -16.9460 -16.9460 -3.6416 -3.6416 -1.9641 -1.9641 -1.6857 -1.6857 -0.8990 -0.8990 0.6260 0.6260 5.8071 5.8071 6.3544 6.3544 6.5162 6.5162 6.9459 6.9459 6.9512 6.9512 7.3224 7.3224 7.6638 7.6638 8.7011 8.7011 8.8553 8.8553 9.0035 9.0035 9.1390 9.1390 9.2150 9.2150 9.9455 9.9455 10.9849 10.9849 11.3663 11.3663 12.6869 12.6869 13.3042 13.3042 14.6221 14.6221 k = 0.0000 0.0000 0.3903 ( 2845 PWs) bands (ev): -16.9428 -16.9428 -3.6489 -3.6489 -1.9707 -1.9707 -1.6932 -1.6932 -0.8589 -0.8589 0.6080 0.6080 5.7958 5.7958 6.2832 6.2832 6.5242 6.5242 6.9583 6.9583 6.9667 6.9667 7.3312 7.3312 7.6786 7.6786 8.6912 8.6912 8.8391 8.8391 8.9864 8.9864 9.1251 9.1251 9.1970 9.1970 9.9506 9.9506 10.9639 10.9639 11.3108 11.3108 12.6445 12.6445 13.3925 13.3925 14.5803 14.5803 k = 0.0000 0.0000 0.4108 ( 2853 PWs) bands (ev): -16.9395 -16.9395 -3.6565 -3.6565 -1.9769 -1.9769 -1.7004 -1.7004 -0.8181 -0.8181 0.5900 0.5900 5.7761 5.7761 6.2113 6.2113 6.5403 6.5403 6.9709 6.9709 6.9836 6.9836 7.3385 7.3385 7.6933 7.6933 8.6804 8.6804 8.8232 8.8232 8.9695 8.9695 9.1089 9.1089 9.1797 9.1797 9.9550 9.9550 10.9414 10.9414 11.2593 11.2593 12.6010 12.6010 13.4842 13.4842 14.5349 14.5349 k = 0.0000 0.0000 0.4314 ( 2853 PWs) bands (ev): -16.9361 -16.9361 -3.6643 -3.6643 -1.9828 -1.9828 -1.7072 -1.7072 -0.7768 -0.7768 0.5722 0.5722 5.7490 5.7490 6.1389 6.1389 6.5637 6.5637 6.9839 6.9839 7.0018 7.0018 7.3444 7.3444 7.7079 7.7079 8.6685 8.6685 8.8079 8.8079 8.9529 8.9529 9.0908 9.0908 9.1626 9.1626 9.9586 9.9586 10.9175 10.9175 11.2119 11.2119 12.5556 12.5556 13.5792 13.5792 14.4865 14.4865 k = 0.0000 0.0000 0.4519 ( 2841 PWs) bands (ev): -16.9327 -16.9327 -3.6722 -3.6722 -1.9885 -1.9885 -1.7135 -1.7135 -0.7352 -0.7352 0.5547 0.5547 5.7155 5.7155 6.0663 6.0663 6.5933 6.5933 6.9974 6.9974 7.0212 7.0212 7.3487 7.3487 7.7224 7.7224 8.6556 8.6556 8.7934 8.7934 8.9369 8.9369 9.0712 9.0712 9.1452 9.1452 9.9616 9.9616 10.8921 10.8921 11.1684 11.1684 12.5076 12.5076 13.6772 13.6772 14.4357 14.4357 k = 0.0000 0.0000 0.4725 ( 2841 PWs) bands (ev): -16.9291 -16.9291 -3.6802 -3.6802 -1.9941 -1.9941 -1.7192 -1.7192 -0.6933 -0.6933 0.5376 0.5376 5.6769 5.6769 5.9937 5.9937 6.6276 6.6276 7.0111 7.0111 7.0416 7.0416 7.3515 7.3515 7.7365 7.7365 8.6413 8.6413 8.7795 8.7795 8.9212 8.9212 9.0508 9.0508 9.1270 9.1270 9.9640 9.9640 10.8652 10.8652 11.1284 11.1284 12.4561 12.4561 13.7781 13.7781 14.3835 14.3835 k = 0.0000 0.0000 0.4930 ( 2841 PWs) bands (ev): -16.9255 -16.9255 -3.6882 -3.6882 -1.9996 -1.9996 -1.7242 -1.7242 -0.6512 -0.6512 0.5209 0.5209 5.6344 5.6344 5.9215 5.9215 6.6655 6.6655 7.0250 7.0250 7.0631 7.0631 7.3528 7.3528 7.7504 7.7504 8.6258 8.6258 8.7665 8.7665 8.9060 8.9060 9.0302 9.0302 9.1077 9.1077 9.9659 9.9659 10.8369 10.8369 11.0915 11.0915 12.4003 12.4003 13.8817 13.8817 14.3309 14.3309 k = 0.0000 0.0000 0.5136 ( 2853 PWs) bands (ev): -16.9219 -16.9219 -3.6963 -3.6963 -2.0051 -2.0051 -1.7285 -1.7285 -0.6092 -0.6092 0.5048 0.5048 5.5890 5.5890 5.8498 5.8498 6.7058 6.7058 7.0390 7.0390 7.0854 7.0854 7.3527 7.3527 7.7638 7.7638 8.6092 8.6092 8.7543 8.7543 8.8908 8.8908 9.0098 9.0098 9.0871 9.0871 9.9672 9.9672 10.8072 10.8072 11.0571 11.0571 12.3394 12.3394 13.9871 13.9871 14.2794 14.2794 k = 0.0000 0.0000 0.5341 ( 2853 PWs) bands (ev): -16.9182 -16.9182 -3.7045 -3.7045 -2.0107 -2.0107 -1.7320 -1.7320 -0.5672 -0.5672 0.4894 0.4894 5.5418 5.5418 5.7788 5.7788 6.7477 6.7477 7.0533 7.0533 7.1083 7.1083 7.3515 7.3515 7.7769 7.7769 8.5916 8.5916 8.7429 8.7429 8.8756 8.8756 8.9901 8.9901 9.0655 9.0655 9.9682 9.9682 10.7761 10.7761 11.0245 11.0245 12.2726 12.2726 14.0915 14.0915 14.2332 14.2332 k = 0.0000 0.0000 0.5546 ( 2849 PWs) bands (ev): -16.9146 -16.9146 -3.7125 -3.7125 -2.0163 -2.0163 -1.7347 -1.7347 -0.5255 -0.5255 0.4748 0.4748 5.4934 5.4934 5.7088 5.7088 6.7902 6.7902 7.0677 7.0677 7.1316 7.1316 7.3495 7.3495 7.7895 7.7895 8.5731 8.5731 8.7324 8.7324 8.8599 8.8599 8.9712 8.9712 9.0432 9.0432 9.9688 9.9688 10.7438 10.7438 10.9930 10.9930 12.1996 12.1996 14.1533 14.1533 14.2348 14.2348 k = 0.0000 0.0000 0.5752 ( 2849 PWs) bands (ev): -16.9108 -16.9108 -3.7206 -3.7206 -2.0220 -2.0220 -1.7367 -1.7367 -0.4841 -0.4841 0.4609 0.4609 5.4445 5.4445 5.6399 5.6399 6.8327 6.8327 7.0821 7.0821 7.1546 7.1546 7.3474 7.3474 7.8015 7.8015 8.5540 8.5540 8.7228 8.7228 8.8435 8.8435 8.9530 8.9530 9.0209 9.0209 9.9691 9.9691 10.7102 10.7102 10.9619 10.9619 12.1200 12.1200 14.1236 14.1236 14.3338 14.3338 k = 0.0000 0.0000 0.5957 ( 2843 PWs) bands (ev): -16.9071 -16.9071 -3.7285 -3.7285 -2.0277 -2.0277 -1.7378 -1.7378 -0.4433 -0.4433 0.4479 0.4479 5.3959 5.3959 5.5722 5.5722 6.8746 6.8746 7.0967 7.0967 7.1764 7.1764 7.3460 7.3460 7.8130 7.8130 8.5344 8.5344 8.7140 8.7140 8.8262 8.8262 8.9348 8.9348 8.9997 8.9997 9.9691 9.9691 10.6754 10.6754 10.9305 10.9305 12.0340 12.0340 14.0867 14.0867 14.4425 14.4425 k = 0.0000 0.0000 0.6163 ( 2847 PWs) bands (ev): -16.9034 -16.9034 -3.7363 -3.7363 -2.0336 -2.0336 -1.7383 -1.7383 -0.4031 -0.4031 0.4359 0.4359 5.3478 5.3478 5.5059 5.5059 6.9151 6.9151 7.1111 7.1111 7.1955 7.1955 7.3472 7.3472 7.8238 7.8238 8.5144 8.5144 8.7061 8.7061 8.8080 8.8080 8.9154 8.9154 8.9810 8.9810 9.9689 9.9689 10.6394 10.6394 10.8980 10.8980 11.9418 11.9418 14.0545 14.0545 14.4673 14.4673 k = 0.0000 0.0000 0.6368 ( 2843 PWs) bands (ev): -16.8998 -16.8998 -3.7439 -3.7439 -2.0394 -2.0394 -1.7381 -1.7381 -0.3637 -0.3637 0.4249 0.4249 5.3009 5.3009 5.4411 5.4411 6.9538 6.9538 7.1255 7.1255 7.2097 7.2097 7.3530 7.3530 7.8340 7.8340 8.4941 8.4941 8.6992 8.6992 8.7892 8.7892 8.8939 8.8939 8.9660 8.9660 9.9683 9.9683 10.6023 10.6023 10.8640 10.8640 11.8440 11.8440 14.0288 14.0288 14.4748 14.4748 k = 0.0000 0.0000 0.6573 ( 2839 PWs) bands (ev): -16.8961 -16.8961 -3.7514 -3.7514 -2.0453 -2.0453 -1.7373 -1.7373 -0.3252 -0.3252 0.4149 0.4149 5.2555 5.2555 5.3780 5.3780 6.9899 6.9899 7.1399 7.1399 7.2175 7.2175 7.3655 7.3655 7.8436 7.8436 8.4738 8.4738 8.6933 8.6933 8.7699 8.7699 8.8702 8.8702 8.9550 8.9550 9.9677 9.9677 10.5642 10.5642 10.8279 10.8279 11.7412 11.7412 14.0108 14.0108 14.4925 14.4925 k = 0.0000 0.0000 0.6779 ( 2839 PWs) bands (ev): -16.8925 -16.8925 -3.7587 -3.7587 -2.0511 -2.0511 -1.7360 -1.7360 -0.2878 -0.2878 0.4059 0.4059 5.2119 5.2119 5.3166 5.3166 7.0228 7.0228 7.1540 7.1540 7.2185 7.2185 7.3850 7.3850 7.8525 7.8525 8.4535 8.4535 8.6881 8.6881 8.7506 8.7506 8.8451 8.8451 8.9472 8.9472 9.9668 9.9668 10.5251 10.5251 10.7895 10.7895 11.6342 11.6342 14.0007 14.0007 14.5206 14.5206 k = 0.0000 0.0000 0.6984 ( 2835 PWs) bands (ev): -16.8890 -16.8890 -3.7657 -3.7657 -2.0568 -2.0568 -1.7342 -1.7342 -0.2517 -0.2517 0.3980 0.3980 5.1706 5.1706 5.2571 5.2571 7.0518 7.0518 7.1675 7.1675 7.2150 7.2150 7.4103 7.4103 7.8609 7.8609 8.4335 8.4335 8.6833 8.6833 8.7316 8.7316 8.8196 8.8196 8.9419 8.9419 9.9658 9.9658 10.4850 10.4850 10.7488 10.7488 11.5237 11.5237 13.9985 13.9985 14.5585 14.5585 k = 0.0000 0.0000 0.7190 ( 2845 PWs) bands (ev): -16.8855 -16.8855 -3.7725 -3.7725 -2.0624 -2.0624 -1.7320 -1.7320 -0.2168 -0.2168 0.3911 0.3911 5.1317 5.1317 5.1996 5.1996 7.0760 7.0760 7.1789 7.1789 7.2103 7.2103 7.4397 7.4397 7.8688 7.8688 8.4135 8.4135 8.6780 8.6780 8.7138 8.7138 8.7949 8.7949 8.9383 8.9383 9.9646 9.9646 10.4441 10.4441 10.7059 10.7059 11.4105 11.4105 14.0036 14.0036 14.6055 14.6056 k = 0.0000 0.0000 0.7395 ( 2843 PWs) bands (ev): -16.8821 -16.8821 -3.7791 -3.7791 -2.0678 -2.0678 -1.7296 -1.7296 -0.1834 -0.1834 0.3853 0.3853 5.0956 5.0956 5.1442 5.1442 7.0945 7.0945 7.1836 7.1836 7.2112 7.2112 7.4720 7.4720 7.8764 7.8764 8.3940 8.3940 8.6698 8.6698 8.6989 8.6989 8.7725 8.7725 8.9362 8.9362 9.9634 9.9634 10.4026 10.4026 10.6611 10.6611 11.2954 11.2954 14.0148 14.0148 14.6609 14.6609 k = 0.0000 0.0000 0.7601 ( 2841 PWs) bands (ev): -16.8787 -16.8787 -3.7854 -3.7854 -2.0730 -2.0730 -1.7269 -1.7269 -0.1516 -0.1516 0.3805 0.3805 5.0623 5.0623 5.0911 5.0911 7.1058 7.1058 7.1810 7.1810 7.2200 7.2200 7.5065 7.5065 7.8838 7.8838 8.3747 8.3747 8.6563 8.6563 8.6882 8.6882 8.7543 8.7543 8.9351 8.9351 9.9620 9.9620 10.3604 10.3604 10.6147 10.6147 11.1791 11.1791 14.0305 14.0305 14.7032 14.7032 k = 0.0000 0.0000 0.7806 ( 2833 PWs) bands (ev): -16.8755 -16.8755 -3.7914 -3.7914 -2.0780 -2.0780 -1.7240 -1.7240 -0.1215 -0.1215 0.3767 0.3767 5.0307 5.0307 5.0417 5.0417 7.1083 7.1083 7.1787 7.1787 7.2310 7.2310 7.5426 7.5426 7.8912 7.8912 8.3562 8.3562 8.6383 8.6383 8.6793 8.6793 8.7423 8.7423 8.9347 8.9347 9.9607 9.9607 10.3177 10.3177 10.5674 10.5674 11.0621 11.0621 14.0486 14.0486 14.7035 14.7035 k = 0.0000 0.0000 0.8011 ( 2837 PWs) bands (ev): -16.8724 -16.8724 -3.7972 -3.7972 -2.0827 -2.0827 -1.7210 -1.7210 -0.0931 -0.0931 0.3738 0.3738 4.9890 4.9890 5.0078 5.0078 7.1024 7.1024 7.1795 7.1795 7.2410 7.2410 7.5798 7.5798 7.8987 7.8987 8.3380 8.3380 8.6180 8.6180 8.6694 8.6694 8.7375 8.7375 8.9350 8.9350 9.9592 9.9592 10.2747 10.2747 10.5195 10.5195 10.9450 10.9450 14.0667 14.0667 14.7151 14.7151 k = 0.0000 0.0000 0.8217 ( 2839 PWs) bands (ev): -16.8694 -16.8694 -3.8026 -3.8026 -2.0870 -2.0870 -1.7180 -1.7180 -0.0666 -0.0666 0.3718 0.3718 4.9431 4.9431 4.9840 4.9840 7.0907 7.0907 7.1816 7.1816 7.2493 7.2493 7.6178 7.6178 7.9064 7.9064 8.3206 8.3206 8.5965 8.5965 8.6591 8.6591 8.7388 8.7388 8.9357 8.9357 9.9577 9.9577 10.2316 10.2316 10.4718 10.4718 10.8282 10.8282 14.0826 14.0826 14.7404 14.7404 k = 0.0000 0.0000 0.8422 ( 2835 PWs) bands (ev): -16.8665 -16.8665 -3.8078 -3.8078 -2.0911 -2.0911 -1.7149 -1.7149 -0.0419 -0.0419 0.3706 0.3706 4.8991 4.8991 4.9640 4.9640 7.0761 7.0761 7.1829 7.1829 7.2557 7.2557 7.6563 7.6563 7.9145 7.9145 8.3039 8.3039 8.5745 8.5745 8.6499 8.6499 8.7445 8.7445 8.9369 8.9369 9.9562 9.9562 10.1885 10.1885 10.4248 10.4248 10.7124 10.7124 14.0946 14.0946 14.7802 14.7802 k = 0.0000 0.0000 0.8628 ( 2835 PWs) bands (ev): -16.8637 -16.8637 -3.8126 -3.8126 -2.0949 -2.0949 -1.7119 -1.7119 -0.0192 -0.0192 0.3701 0.3701 4.8574 4.8574 4.9475 4.9475 7.0599 7.0599 7.1818 7.1818 7.2602 7.2602 7.6951 7.6951 7.9229 7.9229 8.2881 8.2881 8.5524 8.5524 8.6428 8.6428 8.7532 8.7532 8.9381 8.9381 9.9547 9.9547 10.1455 10.1455 10.3789 10.3789 10.5979 10.5979 14.1021 14.1021 14.8341 14.8341 k = 0.0000 0.0000 0.8833 ( 2835 PWs) bands (ev): -16.8611 -16.8611 -3.8172 -3.8172 -2.0983 -2.0983 -1.7090 -1.7090 0.0017 0.0017 0.3702 0.3702 4.8181 4.8181 4.9343 4.9343 7.0431 7.0431 7.1775 7.1775 7.2635 7.2635 7.7338 7.7338 7.9318 7.9318 8.2730 8.2730 8.5308 8.5308 8.6384 8.6384 8.7642 8.7642 8.9396 8.9396 9.9530 9.9530 10.1029 10.1029 10.3344 10.3344 10.4853 10.4853 14.1052 14.1052 14.8985 14.8985 k = 0.0000 0.0000 0.9039 ( 2837 PWs) bands (ev): -16.8587 -16.8587 -3.8214 -3.8214 -2.1014 -2.1014 -1.7061 -1.7061 0.0206 0.0206 0.3710 0.3710 4.7814 4.7814 4.9244 4.9244 7.0262 7.0262 7.1695 7.1695 7.2662 7.2662 7.7718 7.7718 7.9410 7.9410 8.2589 8.2589 8.5099 8.5099 8.6373 8.6373 8.7771 8.7771 8.9412 8.9412 9.9513 9.9513 10.0609 10.0609 10.2910 10.2910 10.3756 10.3756 14.1047 14.1047 14.9044 14.9044 k = 0.0000 0.0000 0.9244 ( 2845 PWs) bands (ev): -16.8563 -16.8563 -3.8253 -3.8253 -2.1042 -2.1042 -1.7033 -1.7033 0.0377 0.0377 0.3721 0.3721 4.7473 4.7473 4.9174 4.9174 7.0096 7.0096 7.1577 7.1577 7.2684 7.2684 7.8089 7.8089 7.9503 7.9503 8.2457 8.2457 8.4898 8.4898 8.6400 8.6400 8.7916 8.7916 8.9429 8.9429 9.9492 9.9492 10.0195 10.0195 10.2421 10.2421 10.2766 10.2766 14.1014 14.1014 14.8896 14.8896 k = 0.0000 0.0000 0.9449 ( 2851 PWs) bands (ev): -16.8542 -16.8542 -3.8289 -3.8289 -2.1067 -2.1067 -1.7007 -1.7007 0.0530 0.0530 0.3736 0.3736 4.7157 4.7157 4.9132 4.9132 6.9934 6.9934 7.1425 7.1425 7.2706 7.2706 7.8445 7.8445 7.9597 7.9597 8.2335 8.2335 8.4710 8.4710 8.6468 8.6468 8.8071 8.8071 8.9446 8.9446 9.9464 9.9464 9.9789 9.9789 10.1539 10.1539 10.2229 10.2229 14.0963 14.0963 14.8755 14.8755 k = 0.0000 0.0000 0.9655 ( 2855 PWs) bands (ev): -16.8522 -16.8522 -3.8322 -3.8322 -2.1089 -2.1089 -1.6983 -1.6983 0.0665 0.0665 0.3754 0.3754 4.6867 4.6867 4.9115 4.9115 6.9781 6.9781 7.1245 7.1245 7.2727 7.2727 7.8780 7.8780 7.9691 7.9691 8.2224 8.2224 8.4533 8.4533 8.6583 8.6583 8.8237 8.8237 8.9462 8.9462 9.9363 9.9363 9.9432 9.9432 10.0572 10.0572 10.1871 10.1871 14.0900 14.0900 14.8623 14.8623 k = 0.0000 0.0000 0.9860 ( 2853 PWs) bands (ev): -16.8504 -16.8504 -3.8352 -3.8352 -2.1108 -2.1108 -1.6960 -1.6960 0.0783 0.0783 0.3773 0.3773 4.6605 4.6605 4.9119 4.9119 6.9637 6.9637 7.1046 7.1046 7.2747 7.2747 7.9091 7.9091 7.9782 7.9782 8.2124 8.2124 8.4370 8.4370 8.6747 8.6747 8.8409 8.8409 8.9479 8.9479 9.8926 9.8926 9.9229 9.9229 9.9817 9.9817 10.1560 10.1560 14.0833 14.0833 14.8504 14.8504 k = 0.0000 0.0000 1.0066 ( 2857 PWs) bands (ev): -16.8487 -16.8487 -3.8378 -3.8378 -2.1125 -2.1125 -1.6939 -1.6939 0.0886 0.0886 0.3793 0.3793 4.6369 4.6369 4.9139 4.9139 6.9504 6.9504 7.0836 7.0836 7.2765 7.2765 7.9371 7.9371 7.9868 7.9868 8.2035 8.2035 8.4222 8.4222 8.6963 8.6963 8.8583 8.8583 8.9496 8.9496 9.8238 9.8238 9.8801 9.8801 9.9585 9.9585 10.1283 10.1283 14.0764 14.0764 14.8396 14.8396 k = 0.0000 0.0000 1.0271 ( 2857 PWs) bands (ev): -16.8473 -16.8473 -3.8402 -3.8402 -2.1139 -2.1139 -1.6921 -1.6921 0.0974 0.0974 0.3813 0.3813 4.6161 4.6161 4.9173 4.9173 6.9383 6.9383 7.0625 7.0625 7.2781 7.2781 7.9617 7.9617 7.9949 7.9949 8.1958 8.1958 8.4088 8.4088 8.7234 8.7234 8.8757 8.8757 8.9512 8.9512 9.7362 9.7362 9.8438 9.8438 9.9533 9.9533 10.1041 10.1041 14.0698 14.0698 14.8300 14.8300 k = 0.0000 0.0000 1.0476 ( 2856 PWs) bands (ev): -16.8460 -16.8460 -3.8422 -3.8422 -2.1151 -2.1151 -1.6904 -1.6904 0.1048 0.1048 0.3832 0.3832 4.5980 4.5980 4.9214 4.9214 6.9276 6.9276 7.0420 7.0420 7.2795 7.2795 7.9824 7.9824 8.0027 8.0027 8.1892 8.1892 8.3969 8.3969 8.7555 8.7555 8.8925 8.8925 8.9528 8.9528 9.6470 9.6470 9.8128 9.8128 9.9510 9.9510 10.0832 10.0832 14.0637 14.0637 14.8218 14.8218 k = 0.0000 0.0000 1.0682 ( 2864 PWs) bands (ev): -16.8449 -16.8449 -3.8439 -3.8439 -2.1160 -2.1160 -1.6890 -1.6890 0.1109 0.1109 0.3849 0.3849 4.5826 4.5826 4.9259 4.9259 6.9183 6.9183 7.0231 7.0231 7.2806 7.2806 7.9981 7.9981 8.0109 8.0109 8.1837 8.1837 8.3868 8.3868 8.7920 8.7920 8.9084 8.9084 8.9545 8.9545 9.5605 9.5605 9.7857 9.7857 9.9497 9.9497 10.0656 10.0656 14.0583 14.0583 14.8147 14.8147 k = 0.0000 0.0000 1.0887 ( 2866 PWs) bands (ev): -16.8440 -16.8440 -3.8453 -3.8453 -2.1168 -2.1168 -1.6878 -1.6878 0.1157 0.1157 0.3864 0.3864 4.5701 4.5701 4.9304 4.9304 6.9107 6.9107 7.0064 7.0064 7.2815 7.2815 8.0078 8.0078 8.0206 8.0206 8.1794 8.1794 8.3783 8.3783 8.8315 8.8315 8.9229 8.9229 8.9570 8.9570 9.4785 9.4785 9.7627 9.7627 9.9488 9.9488 10.0512 10.0512 14.0538 14.0538 14.8089 14.8089 k = 0.0000 0.0000 1.1093 ( 2866 PWs) bands (ev): -16.8433 -16.8433 -3.8464 -3.8464 -2.1174 -2.1174 -1.6869 -1.6869 0.1194 0.1194 0.3876 0.3876 4.5603 4.5603 4.9343 4.9343 6.9047 6.9047 6.9927 6.9927 7.2822 7.2822 8.0132 8.0132 8.0300 8.0300 8.1761 8.1761 8.3716 8.3716 8.8707 8.8707 8.9354 8.9354 8.9618 8.9618 9.4029 9.4029 9.7442 9.7442 9.9483 9.9483 10.0400 10.0400 14.0501 14.0501 14.8045 14.8045 k = 0.0000 0.0000 1.1298 ( 2862 PWs) bands (ev): -16.8428 -16.8428 -3.8472 -3.8472 -2.1178 -2.1178 -1.6862 -1.6862 0.1220 0.1220 0.3885 0.3885 4.5533 4.5533 4.9373 4.9373 6.9003 6.9003 6.9825 6.9825 7.2828 7.2828 8.0166 8.0166 8.0371 8.0371 8.1738 8.1738 8.3668 8.3668 8.9028 8.9028 8.9439 8.9439 8.9739 8.9739 9.3373 9.3373 9.7306 9.7306 9.9479 9.9479 10.0321 10.0321 14.0475 14.0475 14.8012 14.8012 k = 0.0000 0.0000 1.1504 ( 2866 PWs) bands (ev): -16.8425 -16.8425 -3.8477 -3.8477 -2.1181 -2.1181 -1.6858 -1.6858 0.1235 0.1235 0.3890 0.3890 4.5491 4.5491 4.9393 4.9393 6.8977 6.8977 6.9762 6.9762 7.2830 7.2830 8.0185 8.0185 8.0414 8.0414 8.1725 8.1725 8.3639 8.3639 8.9209 8.9209 8.9473 8.9473 8.9934 8.9934 9.2886 9.2886 9.7221 9.7221 9.9478 9.9478 10.0272 10.0272 14.0459 14.0459 14.7993 14.7993 k = 0.0000 0.0000 1.1709 ( 2866 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6857 -1.6857 0.1241 0.1241 0.3892 0.3892 4.5477 4.5477 4.9400 4.9400 6.8969 6.8969 6.9740 6.9740 7.2831 7.2831 8.0192 8.0192 8.0428 8.0428 8.1720 8.1720 8.3628 8.3628 8.9262 8.9262 8.9481 8.9481 9.0039 9.0039 9.2694 9.2694 9.7193 9.7193 9.9477 9.9477 10.0256 10.0256 14.0453 14.0453 14.7987 14.7987 k = 0.0000 0.0000 1.1709 ( 2866 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6857 -1.6857 0.1241 0.1241 0.3892 0.3892 4.5477 4.5477 4.9400 4.9400 6.8969 6.8969 6.9740 6.9740 7.2831 7.2831 8.0192 8.0192 8.0428 8.0428 8.1720 8.1720 8.3628 8.3628 8.9262 8.9262 8.9481 8.9481 9.0039 9.0039 9.2694 9.2694 9.7193 9.7193 9.9477 9.9477 10.0256 10.0256 14.0453 14.0453 14.7987 14.7987 k =-0.0080 0.0169 1.1709 ( 2870 PWs) bands (ev): -16.8425 -16.8425 -3.8477 -3.8477 -2.1180 -2.1180 -1.6860 -1.6860 0.1249 0.1249 0.3875 0.3875 4.5504 4.5504 4.9410 4.9410 6.8968 6.8968 6.9737 6.9737 7.2828 7.2828 8.0181 8.0181 8.0416 8.0416 8.1727 8.1727 8.3631 8.3631 8.9185 8.9185 8.9478 8.9478 9.0129 9.0129 9.2701 9.2701 9.7189 9.7189 9.9495 9.9495 10.0257 10.0257 14.0483 14.0483 14.8016 14.8016 k =-0.0159 0.0337 1.1709 ( 2868 PWs) bands (ev): -16.8427 -16.8427 -3.8473 -3.8473 -2.1176 -2.1176 -1.6869 -1.6869 0.1274 0.1274 0.3823 0.3823 4.5583 4.5583 4.9443 4.9443 6.8968 6.8968 6.9725 6.9725 7.2819 7.2819 8.0134 8.0134 8.0397 8.0397 8.1744 8.1744 8.3640 8.3640 8.9013 8.9013 8.9472 8.9472 9.0338 9.0338 9.2723 9.2723 9.7175 9.7175 9.9546 9.9546 10.0258 10.0258 14.0570 14.0570 14.8106 14.8106 k =-0.0239 0.0506 1.1709 ( 2864 PWs) bands (ev): -16.8432 -16.8432 -3.8467 -3.8467 -2.1169 -2.1169 -1.6883 -1.6883 0.1315 0.1315 0.3738 0.3738 4.5714 4.5714 4.9497 4.9497 6.8967 6.8967 6.9707 6.9707 7.2804 7.2804 8.0029 8.0029 8.0400 8.0400 8.1768 8.1768 8.3655 8.3655 8.8811 8.8811 8.9464 8.9464 9.0598 9.0598 9.2759 9.2759 9.7155 9.7155 9.9632 9.9632 10.0260 10.0260 14.0713 14.0713 14.8254 14.8254 k =-0.0319 0.0675 1.1709 ( 2860 PWs) bands (ev): -16.8437 -16.8437 -3.8458 -3.8458 -2.1160 -2.1160 -1.6904 -1.6904 0.1372 0.1372 0.3621 0.3621 4.5896 4.5896 4.9572 4.9572 6.8968 6.8968 6.9681 6.9681 7.2780 7.2780 7.9866 7.9866 8.0432 8.0432 8.1792 8.1792 8.3674 8.3674 8.8605 8.8605 8.9455 8.9455 9.0886 9.0886 9.2810 9.2810 9.7128 9.7128 9.9751 9.9751 10.0262 10.0262 14.0909 14.0909 14.8460 14.8460 k =-0.0398 0.0843 1.1709 ( 2852 PWs) bands (ev): -16.8445 -16.8445 -3.8447 -3.8447 -2.1147 -2.1147 -1.6930 -1.6930 0.1445 0.1445 0.3473 0.3473 4.6126 4.6126 4.9669 4.9669 6.8967 6.8967 6.9648 6.9648 7.2749 7.2749 7.9661 7.9661 8.0486 8.0486 8.1812 8.1812 8.3699 8.3699 8.8403 8.8403 8.9444 8.9444 9.1192 9.1192 9.2874 9.2874 9.7097 9.7097 9.9900 9.9900 10.0266 10.0266 14.1152 14.1152 14.8725 14.8725 k =-0.0478 0.1012 1.1709 ( 2848 PWs) bands (ev): -16.8453 -16.8453 -3.8433 -3.8433 -2.1132 -2.1132 -1.6962 -1.6962 0.1532 0.1532 0.3296 0.3296 4.6403 4.6403 4.9787 4.9787 6.8966 6.8966 6.9609 6.9609 7.2707 7.2707 7.9421 7.9421 8.0556 8.0556 8.1825 8.1825 8.3729 8.3729 8.8209 8.8209 8.9431 8.9431 9.1512 9.1512 9.2953 9.2953 9.7067 9.7067 10.0078 10.0078 10.0271 10.0271 14.1435 14.1435 14.9045 14.9045 k =-0.0558 0.1181 1.1709 ( 2840 PWs) bands (ev): -16.8464 -16.8464 -3.8417 -3.8417 -2.1113 -2.1113 -1.7000 -1.7000 0.1633 0.1633 0.3094 0.3094 4.6722 4.6722 4.9927 4.9927 6.8964 6.8964 6.9563 6.9563 7.2654 7.2654 7.9155 7.9155 8.0643 8.0643 8.1829 8.1829 8.3764 8.3764 8.8026 8.8026 8.9417 8.9417 9.1842 9.1842 9.3048 9.3048 9.7040 9.7040 10.0265 10.0265 10.0295 10.0295 14.1750 14.1750 14.9421 14.9421 k =-0.0558 0.1181 1.1709 ( 2840 PWs) bands (ev): -16.8464 -16.8464 -3.8417 -3.8417 -2.1113 -2.1113 -1.7000 -1.7000 0.1633 0.1633 0.3094 0.3094 4.6722 4.6722 4.9927 4.9927 6.8964 6.8964 6.9563 6.9563 7.2654 7.2654 7.9155 7.9155 8.0643 8.0643 8.1829 8.1829 8.3764 8.3764 8.8026 8.8026 8.9417 8.9417 9.1842 9.1842 9.3048 9.3048 9.7040 9.7040 10.0265 10.0265 10.0295 10.0295 14.1750 14.1750 14.9421 14.9421 k =-0.0619 0.1311 1.1565 ( 2837 PWs) bands (ev): -16.8474 -16.8474 -3.8402 -3.8402 -2.1096 -2.1096 -1.7034 -1.7034 0.1717 0.1717 0.2921 0.2921 4.7004 4.7004 5.0045 5.0045 6.8966 6.8966 6.9535 6.9535 7.2605 7.2605 7.8927 7.8927 8.0716 8.0716 8.1828 8.1828 8.3800 8.3800 8.7881 8.7881 8.9397 8.9397 9.1992 9.1992 9.3272 9.3272 9.7037 9.7037 10.0287 10.0287 10.0469 10.0469 14.2010 14.2010 14.9752 14.9752 k =-0.0681 0.1442 1.1420 ( 2841 PWs) bands (ev): -16.8485 -16.8485 -3.8385 -3.8385 -2.1078 -2.1078 -1.7070 -1.7070 0.1801 0.1801 0.2736 0.2736 4.7320 4.7320 5.0168 5.0168 6.8975 6.8975 6.9524 6.9524 7.2545 7.2545 7.8675 7.8675 8.0790 8.0790 8.1824 8.1824 8.3848 8.3848 8.7730 8.7730 8.9360 8.9360 9.1988 9.1988 9.3711 9.3711 9.7062 9.7062 10.0320 10.0320 10.0673 10.0673 14.2278 14.2278 15.0120 15.0120 k =-0.0743 0.1573 1.1276 ( 2845 PWs) bands (ev): -16.8498 -16.8498 -3.8366 -3.8366 -2.1058 -2.1058 -1.7106 -1.7106 0.1882 0.1882 0.2542 0.2542 4.7668 4.7668 5.0295 5.0295 6.8989 6.8989 6.9529 6.9529 7.2474 7.2474 7.8403 7.8403 8.0865 8.0865 8.1818 8.1818 8.3910 8.3910 8.7581 8.7581 8.9310 8.9310 9.1939 9.1939 9.4247 9.4247 9.7115 9.7115 10.0375 10.0375 10.0904 10.0904 14.2542 14.2542 15.0525 15.0525 k =-0.0804 0.1703 1.1131 ( 2837 PWs) bands (ev): -16.8513 -16.8513 -3.8345 -3.8345 -2.1037 -2.1037 -1.7143 -1.7143 0.1951 0.1951 0.2351 0.2351 4.8045 4.8045 5.0425 5.0425 6.9009 6.9009 6.9551 6.9551 7.2392 7.2392 7.8113 7.8113 8.0940 8.0940 8.1810 8.1810 8.3987 8.3987 8.7438 8.7438 8.9249 8.9249 9.1889 9.1889 9.4823 9.4823 9.7195 9.7195 10.0454 10.0454 10.1165 10.1165 14.2789 14.2789 15.0965 15.0965 k =-0.0866 0.1834 1.0987 ( 2841 PWs) bands (ev): -16.8529 -16.8529 -3.8324 -3.8324 -2.1017 -2.1017 -1.7177 -1.7177 0.1951 0.1951 0.2219 0.2219 4.8450 4.8450 5.0559 5.0559 6.9033 6.9033 6.9588 6.9588 7.2298 7.2298 7.7808 7.7808 8.1014 8.1014 8.1800 8.1800 8.4077 8.4077 8.7306 8.7306 8.9179 8.9179 9.1850 9.1850 9.5416 9.5416 9.7300 9.7300 10.0560 10.0560 10.1456 10.1456 14.2998 14.2998 15.1439 15.1439 k =-0.0928 0.1965 1.0842 ( 2839 PWs) bands (ev): -16.8547 -16.8547 -3.8302 -3.8302 -2.0997 -2.0997 -1.7207 -1.7207 0.1798 0.1798 0.2232 0.2232 4.8878 4.8878 5.0695 5.0695 6.9059 6.9059 6.9639 6.9639 7.2191 7.2191 7.7491 7.7491 8.1088 8.1088 8.1789 8.1789 8.4180 8.4180 8.7187 8.7187 8.9102 8.9102 9.1827 9.1827 9.6013 9.6013 9.7431 9.7431 10.0695 10.0695 10.1780 10.1780 14.3146 14.3146 15.1944 15.1944 k =-0.0989 0.2095 1.0698 ( 2841 PWs) bands (ev): -16.8566 -16.8566 -3.8280 -3.8280 -2.0980 -2.0980 -1.7230 -1.7230 0.1581 0.1581 0.2303 0.2303 4.9327 4.9327 5.0835 5.0835 6.9086 6.9086 6.9702 6.9702 7.2073 7.2073 7.7166 7.7166 8.1161 8.1161 8.1777 8.1777 8.4296 8.4296 8.7082 8.7082 8.9021 8.9021 9.1817 9.1817 9.6601 9.6601 9.7594 9.7594 10.0864 10.0864 10.2140 10.2140 14.3202 14.3202 15.2476 15.2476 k =-0.1051 0.2226 1.0553 ( 2837 PWs) bands (ev): -16.8586 -16.8586 -3.8258 -3.8258 -2.0966 -2.0966 -1.7246 -1.7246 0.1347 0.1347 0.2384 0.2384 4.9793 4.9793 5.0977 5.0977 6.9114 6.9114 6.9776 6.9776 7.1942 7.1942 7.6838 7.6838 8.1233 8.1233 8.1765 8.1765 8.4424 8.4424 8.6992 8.6992 8.8938 8.8938 9.1820 9.1820 9.7149 9.7149 9.7814 9.7814 10.1069 10.1069 10.2537 10.2537 14.3130 14.3130 15.2914 15.2914 k =-0.1113 0.2357 1.0409 ( 2845 PWs) bands (ev): -16.8608 -16.8608 -3.8237 -3.8237 -2.0957 -2.0957 -1.7252 -1.7252 0.1106 0.1106 0.2468 0.2468 5.0271 5.0271 5.1124 5.1124 6.9139 6.9139 6.9857 6.9857 7.1798 7.1798 7.6510 7.6510 8.1303 8.1303 8.1753 8.1753 8.4563 8.4563 8.6915 8.6915 8.8853 8.8853 9.1834 9.1834 9.7580 9.7580 9.8163 9.8163 10.1312 10.1312 10.2973 10.2973 14.2894 14.2894 15.2132 15.2132 k =-0.1175 0.2487 1.0264 ( 2839 PWs) bands (ev): -16.8630 -16.8630 -3.8217 -3.8217 -2.0954 -2.0954 -1.7246 -1.7246 0.0861 0.0861 0.2550 0.2550 5.0754 5.0754 5.1282 5.1282 6.9163 6.9163 6.9945 6.9945 7.1644 7.1644 7.6187 7.6187 8.1372 8.1372 8.1742 8.1742 8.4710 8.4710 8.6851 8.6851 8.8768 8.8768 9.1859 9.1859 9.7866 9.7866 9.8671 9.8671 10.1594 10.1594 10.3448 10.3448 14.2466 14.2466 15.1414 15.1414 k =-0.1236 0.2618 1.0120 ( 2841 PWs) bands (ev): -16.8653 -16.8653 -3.8199 -3.8199 -2.0957 -2.0957 -1.7227 -1.7227 0.0616 0.0616 0.2630 0.2630 5.1200 5.1200 5.1486 5.1486 6.9180 6.9180 7.0035 7.0035 7.1481 7.1481 7.5872 7.5872 8.1441 8.1441 8.1732 8.1732 8.4864 8.4864 8.6799 8.6799 8.8682 8.8682 9.1891 9.1891 9.8093 9.8093 9.9250 9.9250 10.1916 10.1916 10.3962 10.3962 14.1846 14.1846 15.0818 15.0818 k =-0.1298 0.2748 0.9975 ( 2847 PWs) bands (ev): -16.8677 -16.8677 -3.8182 -3.8182 -2.0968 -2.0968 -1.7193 -1.7193 0.0371 0.0371 0.2707 0.2707 5.1476 5.1476 5.1867 5.1867 6.9190 6.9190 7.0126 7.0126 7.1311 7.1311 7.5568 7.5568 8.1505 8.1505 8.1726 8.1726 8.5022 8.5022 8.6757 8.6757 8.8595 8.8595 9.1931 9.1931 9.8309 9.8309 9.9856 9.9856 10.2278 10.2278 10.4512 10.4512 14.1054 14.1054 15.0315 15.0315 k =-0.1360 0.2879 0.9831 ( 2850 PWs) bands (ev): -16.8701 -16.8701 -3.8168 -3.8168 -2.0987 -2.0987 -1.7144 -1.7144 0.0129 0.0129 0.2780 0.2780 5.1647 5.1647 5.2358 5.2358 6.9192 6.9192 7.0212 7.0212 7.1139 7.1139 7.5280 7.5280 8.1562 8.1562 8.1730 8.1730 8.5178 8.5178 8.6728 8.6728 8.8508 8.8508 9.1978 9.1978 9.8530 9.8530 10.0478 10.0478 10.2678 10.2678 10.5098 10.5098 14.0132 14.0132 14.9861 14.9861 k =-0.1421 0.3010 0.9686 ( 2854 PWs) bands (ev): -16.8726 -16.8726 -3.8156 -3.8156 -2.1015 -2.1015 -1.7079 -1.7079 -0.0111 -0.0111 0.2850 0.2850 5.1798 5.1798 5.2867 5.2867 6.9185 6.9185 7.0282 7.0282 7.0975 7.0975 7.5009 7.5009 8.1600 8.1600 8.1754 8.1754 8.5330 8.5330 8.6710 8.6710 8.8420 8.8420 9.2031 9.2031 9.8762 9.8762 10.1113 10.1113 10.3113 10.3113 10.5715 10.5715 13.9121 13.9121 14.9411 14.9411 k =-0.1483 0.3140 0.9542 ( 2862 PWs) bands (ev): -16.8751 -16.8751 -3.8146 -3.8146 -2.1050 -2.1050 -1.6999 -1.6999 -0.0345 -0.0345 0.2915 0.2915 5.1944 5.1944 5.3379 5.3379 6.9166 6.9166 7.0311 7.0311 7.0845 7.0845 7.4759 7.4759 8.1616 8.1616 8.1804 8.1804 8.5469 8.5469 8.6708 8.6708 8.8330 8.8330 9.2089 9.2089 9.9010 9.9010 10.1764 10.1764 10.3581 10.3581 10.6360 10.6360 13.8062 13.8062 14.8933 14.8933 k =-0.1545 0.3271 0.9397 ( 2866 PWs) bands (ev): -16.8776 -16.8776 -3.8139 -3.8139 -2.1093 -2.1093 -1.6905 -1.6905 -0.0574 -0.0574 0.2976 0.2976 5.2084 5.2084 5.3889 5.3889 6.9135 6.9135 7.0261 7.0261 7.0789 7.0789 7.4530 7.4530 8.1617 8.1617 8.1873 8.1873 8.5588 8.5588 8.6724 8.6724 8.8237 8.8237 9.2151 9.2151 9.9276 9.9276 10.2434 10.2434 10.4078 10.4078 10.7030 10.7030 13.6983 13.6983 14.8408 14.8408 k =-0.1606 0.3402 0.9253 ( 2866 PWs) bands (ev): -16.8801 -16.8801 -3.8134 -3.8134 -2.1143 -2.1143 -1.6797 -1.6797 -0.0796 -0.0796 0.3033 0.3033 5.2221 5.2221 5.4392 5.4392 6.9092 6.9092 7.0130 7.0130 7.0810 7.0810 7.4325 7.4325 8.1614 8.1614 8.1952 8.1952 8.5679 8.5679 8.6763 8.6763 8.8143 8.8143 9.2218 9.2218 9.9564 9.9564 10.3123 10.3123 10.4600 10.4600 10.7721 10.7721 13.5910 13.5910 14.7833 14.7833 k =-0.1668 0.3532 0.9108 ( 2866 PWs) bands (ev): -16.8826 -16.8826 -3.8131 -3.8131 -2.1199 -2.1199 -1.6677 -1.6677 -0.1011 -0.1011 0.3085 0.3085 5.2352 5.2352 5.4886 5.4886 6.9039 6.9039 6.9958 6.9958 7.0868 7.0868 7.4143 7.4143 8.1610 8.1610 8.2038 8.2038 8.5738 8.5738 8.6826 8.6826 8.8048 8.8048 9.2287 9.2287 9.9876 9.9876 10.3833 10.3833 10.5142 10.5142 10.8428 10.8428 13.4858 13.4858 14.7210 14.7210 k =-0.1730 0.3663 0.8964 ( 2856 PWs) bands (ev): -16.8851 -16.8851 -3.8131 -3.8131 -2.1258 -2.1258 -1.6548 -1.6548 -0.1217 -0.1217 0.3133 0.3133 5.2478 5.2478 5.5368 5.5368 6.8975 6.8975 6.9772 6.9772 7.0938 7.0938 7.3983 7.3983 8.1607 8.1607 8.2130 8.2130 8.5765 8.5765 8.6907 8.6907 8.7954 8.7954 9.2358 9.2358 10.0214 10.0214 10.4562 10.4562 10.5702 10.5702 10.9148 10.9148 13.3842 13.3842 14.6549 14.6549 k =-0.1792 0.3794 0.8819 ( 2857 PWs) bands (ev): -16.8875 -16.8875 -3.8132 -3.8132 -2.1322 -2.1322 -1.6410 -1.6410 -0.1415 -0.1415 0.3176 0.3176 5.2597 5.2597 5.5835 5.5835 6.8903 6.8903 6.9582 6.9582 7.1010 7.1010 7.3844 7.3844 8.1605 8.1605 8.2229 8.2229 8.5763 8.5763 8.6994 8.6994 8.7865 8.7865 9.2431 9.2431 10.0578 10.0578 10.5304 10.5304 10.6278 10.6278 10.9877 10.9877 13.2871 13.2871 14.5862 14.5862 k =-0.1853 0.3924 0.8675 ( 2861 PWs) bands (ev): -16.8898 -16.8898 -3.8136 -3.8136 -2.1387 -2.1387 -1.6267 -1.6267 -0.1602 -0.1602 0.3215 0.3215 5.2710 5.2710 5.6285 5.6285 6.8824 6.8824 6.9395 6.9395 7.1080 7.1080 7.3724 7.3724 8.1604 8.1604 8.2332 8.2332 8.5738 8.5738 8.7070 8.7070 8.7790 8.7790 9.2505 9.2505 10.0971 10.0971 10.6046 10.6046 10.6877 10.6877 11.0610 11.0610 13.1954 13.1954 14.5164 14.5164 k =-0.1915 0.4055 0.8530 ( 2856 PWs) bands (ev): -16.8920 -16.8920 -3.8141 -3.8141 -2.1454 -2.1454 -1.6120 -1.6120 -0.1779 -0.1779 0.3251 0.3251 5.2814 5.2814 5.6715 5.6715 6.8742 6.8742 6.9214 6.9214 7.1145 7.1145 7.3621 7.3621 8.1606 8.1606 8.2443 8.2443 8.5697 8.5697 8.7112 8.7112 8.7747 8.7747 9.2578 9.2578 10.1393 10.1393 10.6759 10.6759 10.7518 10.7518 11.1343 11.1343 13.1095 13.1095 14.4468 14.4468 k =-0.1977 0.4186 0.8386 ( 2858 PWs) bands (ev): -16.8942 -16.8942 -3.8148 -3.8148 -2.1520 -2.1520 -1.5972 -1.5972 -0.1946 -0.1946 0.3282 0.3282 5.2909 5.2909 5.7123 5.7123 6.8659 6.8659 6.9042 6.9042 7.1205 7.1205 7.3533 7.3533 8.1611 8.1611 8.2558 8.2558 8.5645 8.5645 8.7097 8.7097 8.7751 8.7751 9.2650 9.2650 10.1842 10.1842 10.7402 10.7402 10.8232 10.8232 11.2072 11.2072 13.0299 13.0299 14.3792 14.3792 k =-0.2038 0.4316 0.8241 ( 2860 PWs) bands (ev): -16.8962 -16.8962 -3.8156 -3.8156 -2.1585 -2.1585 -1.5824 -1.5824 -0.2101 -0.2101 0.3310 0.3310 5.2996 5.2996 5.7508 5.7508 6.8577 6.8577 6.8880 6.8880 7.1259 7.1259 7.3457 7.3457 8.1619 8.1619 8.2680 8.2680 8.5584 8.5584 8.7027 8.7027 8.7798 8.7798 9.2720 9.2720 10.2317 10.2317 10.7955 10.7955 10.9026 10.9026 11.2791 11.2791 12.9568 12.9568 14.3151 14.3151 k =-0.2100 0.4447 0.8097 ( 2856 PWs) bands (ev): -16.8982 -16.8982 -3.8164 -3.8164 -2.1648 -2.1648 -1.5680 -1.5680 -0.2245 -0.2245 0.3334 0.3334 5.3074 5.3074 5.7867 5.7867 6.8498 6.8498 6.8731 6.8731 7.1307 7.1307 7.3391 7.3391 8.1629 8.1629 8.2808 8.2808 8.5518 8.5518 8.6921 8.6921 8.7869 8.7869 9.2788 9.2788 10.2817 10.2817 10.8429 10.8429 10.9877 10.9877 11.3494 11.3494 12.8903 12.8903 14.2562 14.2562 k =-0.2162 0.4578 0.7952 ( 2852 PWs) bands (ev): -16.9000 -16.9000 -3.8173 -3.8173 -2.1709 -2.1709 -1.5540 -1.5540 -0.2377 -0.2377 0.3356 0.3356 5.3142 5.3142 5.8198 5.8198 6.8424 6.8424 6.8596 6.8596 7.1349 7.1349 7.3333 7.3333 8.1641 8.1641 8.2941 8.2941 8.5449 8.5449 8.6792 8.6792 8.7947 8.7947 9.2853 9.2853 10.3338 10.3338 10.8831 10.8831 11.0762 11.0762 11.4176 11.4176 12.8301 12.8301 14.2042 14.2042 k =-0.2223 0.4708 0.7808 ( 2854 PWs) bands (ev): -16.9017 -16.9017 -3.8183 -3.8183 -2.1765 -2.1765 -1.5408 -1.5408 -0.2497 -0.2497 0.3374 0.3374 5.3201 5.3201 5.8500 5.8500 6.8355 6.8355 6.8477 6.8477 7.1385 7.1385 7.3282 7.3282 8.1655 8.1655 8.3079 8.3079 8.5379 8.5379 8.6650 8.6650 8.8024 8.8024 9.2913 9.2913 10.3877 10.3877 10.9163 10.9163 11.1664 11.1664 11.4830 11.4830 12.7761 12.7761 14.1603 14.1603 k =-0.2285 0.4839 0.7663 ( 2854 PWs) bands (ev): -16.9032 -16.9032 -3.8192 -3.8192 -2.1817 -2.1817 -1.5284 -1.5284 -0.2604 -0.2604 0.3390 0.3390 5.3252 5.3252 5.8772 5.8772 6.8289 6.8289 6.8377 6.8377 7.1416 7.1416 7.3236 7.3236 8.1670 8.1670 8.3220 8.3220 8.5310 8.5310 8.6501 8.6501 8.8096 8.8096 9.2969 9.2969 10.4428 10.4428 10.9422 10.9422 11.2571 11.2571 11.5447 11.5447 12.7280 12.7280 14.0905 14.0905 k =-0.2347 0.4970 0.7519 ( 2852 PWs) bands (ev): -16.9045 -16.9045 -3.8201 -3.8201 -2.1865 -2.1865 -1.5171 -1.5171 -0.2699 -0.2699 0.3404 0.3404 5.3294 5.3294 5.9014 5.9014 6.8222 6.8222 6.8300 6.8300 7.1442 7.1442 7.3195 7.3195 8.1687 8.1687 8.3364 8.3364 8.5244 8.5244 8.6347 8.6347 8.8160 8.8160 9.3019 9.3019 10.4985 10.4985 10.9606 10.9606 11.3466 11.3466 11.6020 11.6020 12.6854 12.6854 13.9827 13.9827 k =-0.2409 0.5100 0.7374 ( 2854 PWs) bands (ev): -16.9057 -16.9057 -3.8209 -3.8209 -2.1907 -2.1907 -1.5069 -1.5069 -0.2782 -0.2782 0.3415 0.3415 5.3329 5.3329 5.9223 5.9223 6.8154 6.8154 6.8245 6.8245 7.1463 7.1463 7.3159 7.3159 8.1703 8.1703 8.3508 8.3508 8.5181 8.5181 8.6192 8.6192 8.8215 8.8215 9.3064 9.3064 10.5541 10.5541 10.9713 10.9713 11.4334 11.4334 11.6538 11.6538 12.6479 12.6479 13.8788 13.8788 k =-0.2470 0.5231 0.7230 ( 2852 PWs) bands (ev): -16.9068 -16.9068 -3.8216 -3.8216 -2.1943 -2.1943 -1.4981 -1.4981 -0.2851 -0.2851 0.3424 0.3424 5.3357 5.3357 5.9401 5.9401 6.8093 6.8093 6.8207 6.8207 7.1479 7.1479 7.3128 7.3128 8.1718 8.1718 8.3651 8.3651 8.5126 8.5126 8.6041 8.6041 8.8261 8.8261 9.3103 9.3103 10.6088 10.6088 10.9744 10.9744 11.5156 11.5156 11.6992 11.6992 12.6156 12.6156 13.7822 13.7822 k =-0.2532 0.5362 0.7085 ( 2861 PWs) bands (ev): -16.9076 -16.9076 -3.8222 -3.8222 -2.1974 -2.1974 -1.4907 -1.4907 -0.2909 -0.2909 0.3431 0.3431 5.3379 5.3379 5.9546 5.9546 6.8041 6.8041 6.8179 6.8179 7.1492 7.1492 7.3101 7.3101 8.1732 8.1732 8.3787 8.3787 8.5077 8.5077 8.5896 8.5896 8.8299 8.8299 9.3135 9.3135 10.6613 10.6613 10.9701 10.9701 11.5905 11.5905 11.7369 11.7369 12.5884 12.5884 13.6957 13.6957 k =-0.2594 0.5492 0.6941 ( 2867 PWs) bands (ev): -16.9083 -16.9083 -3.8227 -3.8227 -2.1997 -2.1997 -1.4849 -1.4849 -0.2953 -0.2953 0.3437 0.3437 5.3395 5.3395 5.9658 5.9658 6.8001 6.8001 6.8159 6.8159 7.1501 7.1501 7.3080 7.3080 8.1744 8.1744 8.3910 8.3910 8.5037 8.5037 8.5766 8.5766 8.8327 8.8327 9.3160 9.3160 10.7105 10.7105 10.9593 10.9593 11.6556 11.6556 11.7660 11.7660 12.5666 12.5666 13.6227 13.6227 k =-0.2655 0.5623 0.6796 ( 2862 PWs) bands (ev): -16.9087 -16.9087 -3.8231 -3.8231 -2.2014 -2.2014 -1.4807 -1.4807 -0.2985 -0.2985 0.3441 0.3441 5.3406 5.3406 5.9738 5.9738 6.7972 6.7972 6.8146 6.8146 7.1508 7.1508 7.3064 7.3064 8.1753 8.1753 8.4013 8.4013 8.5008 8.5008 8.5659 8.5659 8.8348 8.8348 9.3178 9.3178 10.7539 10.7539 10.9437 10.9437 11.7078 11.7078 11.7852 11.7852 12.5506 12.5506 13.5669 13.5669 k =-0.2717 0.5754 0.6652 ( 2864 PWs) bands (ev): -16.9090 -16.9090 -3.8233 -3.8233 -2.2025 -2.2025 -1.4781 -1.4781 -0.3004 -0.3004 0.3443 0.3443 5.3413 5.3413 5.9786 5.9786 6.7955 6.7955 6.8139 6.8139 7.1511 7.1511 7.3055 7.3055 8.1759 8.1759 8.4082 8.4082 8.4991 8.4991 8.5586 8.5586 8.8360 8.8360 9.3189 9.3189 10.7872 10.7872 10.9272 10.9272 11.7434 11.7434 11.7943 11.7943 12.5409 12.5409 13.5317 13.5317 k =-0.2779 0.5884 0.6507 ( 2862 PWs) bands (ev): -16.9091 -16.9091 -3.8234 -3.8234 -2.2028 -2.2028 -1.4773 -1.4773 -0.3010 -0.3010 0.3444 0.3444 5.3415 5.3415 5.9802 5.9802 6.7949 6.7949 6.8137 6.8137 7.1513 7.1513 7.3052 7.3052 8.1761 8.1761 8.4108 8.4108 8.4985 8.4985 8.5560 8.5560 8.8364 8.8364 9.3193 9.3193 10.8008 10.8008 10.9193 10.9193 11.7569 11.7569 11.7961 11.7961 12.5376 12.5376 13.5197 13.5197 k =-0.2779 0.5884 0.6507 ( 2862 PWs) bands (ev): -16.9091 -16.9091 -3.8234 -3.8234 -2.2028 -2.2028 -1.4773 -1.4773 -0.3010 -0.3010 0.3444 0.3444 5.3415 5.3415 5.9802 5.9802 6.7949 6.7949 6.8137 6.8137 7.1513 7.1513 7.3052 7.3052 8.1761 8.1761 8.4108 8.4108 8.4985 8.4985 8.5560 8.5560 8.8364 8.8364 9.3193 9.3193 10.8008 10.8008 10.9193 10.9193 11.7569 11.7569 11.7961 11.7961 12.5376 12.5376 13.5197 13.5197 k =-0.2717 0.5753 0.6363 ( 2860 PWs) bands (ev): -16.9083 -16.9083 -3.8272 -3.8272 -2.2014 -2.2014 -1.4671 -1.4671 -0.2829 -0.2829 0.3107 0.3107 5.3424 5.3424 5.9881 5.9881 6.7841 6.7841 6.8212 6.8212 7.1639 7.1639 7.2931 7.2931 8.2078 8.2078 8.3934 8.3934 8.4935 8.4935 8.5277 8.5277 8.8467 8.8467 9.2883 9.2883 10.7512 10.7512 10.9431 10.9431 11.7077 11.7077 11.8063 11.8063 12.6101 12.6101 13.5281 13.5281 k =-0.2655 0.5623 0.6218 ( 2860 PWs) bands (ev): -16.9077 -16.9077 -3.8300 -3.8300 -2.2001 -2.2001 -1.4580 -1.4580 -0.2627 -0.2627 0.2744 0.2744 5.3475 5.3475 5.9977 5.9977 6.7740 6.7740 6.8290 6.8290 7.1722 7.1722 7.2796 7.2796 8.2396 8.2396 8.3763 8.3763 8.4904 8.4904 8.5011 8.5011 8.8589 8.8589 9.2585 9.2585 10.7020 10.7020 10.9680 10.9680 11.6518 11.6518 11.8219 11.8219 12.6840 12.6840 13.5410 13.5410 k =-0.2594 0.5492 0.6074 ( 2856 PWs) bands (ev): -16.9073 -16.9073 -3.8319 -3.8319 -2.1987 -2.1987 -1.4499 -1.4499 -0.2405 -0.2405 0.2358 0.2358 5.3566 5.3566 6.0090 6.0090 6.7647 6.7647 6.8370 6.8370 7.1759 7.1759 7.2651 7.2651 8.2711 8.2711 8.3591 8.3591 8.4768 8.4768 8.4898 8.4898 8.8728 8.8728 9.2298 9.2298 10.6543 10.6543 10.9937 10.9937 11.5940 11.5940 11.8388 11.8388 12.7588 12.7588 13.5584 13.5584 k =-0.2532 0.5361 0.5929 ( 2858 PWs) bands (ev): -16.9071 -16.9071 -3.8329 -3.8329 -2.1972 -2.1972 -1.4431 -1.4431 -0.2163 -0.2163 0.1949 0.1949 5.3696 5.3696 6.0219 6.0219 6.7562 6.7562 6.8451 6.8451 7.1746 7.1746 7.2497 7.2497 8.3021 8.3021 8.3410 8.3410 8.4567 8.4567 8.4910 8.4910 8.8882 8.8882 9.2025 9.2025 10.6088 10.6088 11.0200 11.0200 11.5350 11.5350 11.8563 11.8563 12.8336 12.8336 13.5799 13.5799 k =-0.2470 0.5230 0.5784 ( 2854 PWs) bands (ev): -16.9071 -16.9071 -3.8328 -3.8328 -2.1957 -2.1957 -1.4377 -1.4377 -0.1900 -0.1900 0.1521 0.1521 5.3862 5.3862 6.0363 6.0363 6.7484 6.7484 6.8534 6.8534 7.1681 7.1681 7.2335 7.2335 8.3198 8.3198 8.3337 8.3337 8.4417 8.4417 8.4947 8.4947 8.9051 8.9051 9.1766 9.1766 10.5658 10.5658 11.0470 11.0470 11.4750 11.4750 11.8745 11.8745 12.9080 12.9080 13.6053 13.6053 k =-0.2408 0.5100 0.5640 ( 2858 PWs) bands (ev): -16.9073 -16.9073 -3.8317 -3.8317 -2.1941 -2.1941 -1.4336 -1.4336 -0.1618 -0.1618 0.1075 0.1075 5.4063 5.4063 6.0523 6.0523 6.7413 6.7413 6.8618 6.8618 7.1563 7.1563 7.2170 7.2170 8.2977 8.2977 8.3625 8.3625 8.4326 8.4326 8.5009 8.5009 8.9233 8.9233 9.1522 9.1522 10.5257 10.5257 11.0747 11.0747 11.4145 11.4145 11.8933 11.8933 12.9811 12.9811 13.6343 13.6343 k =-0.2347 0.4969 0.5495 ( 2858 PWs) bands (ev): -16.9078 -16.9078 -3.8295 -3.8295 -2.1923 -2.1923 -1.4309 -1.4309 -0.1318 -0.1318 0.0613 0.0613 5.4297 5.4297 6.0698 6.0698 6.7351 6.7351 6.8703 6.8703 7.1394 7.1394 7.2002 7.2002 8.2728 8.2728 8.3902 8.3902 8.4294 8.4294 8.5102 8.5102 8.9425 8.9425 9.1292 9.1292 10.4887 10.4887 11.1033 11.1033 11.3535 11.3535 11.9129 11.9129 13.0522 13.0522 13.6664 13.6664 k =-0.2285 0.4838 0.5350 ( 2856 PWs) bands (ev): -16.9084 -16.9084 -3.8263 -3.8263 -2.1904 -2.1904 -1.4295 -1.4295 -0.1002 -0.1002 0.0138 0.0138 5.4560 5.4560 6.0887 6.0887 6.7296 6.7296 6.8789 6.8789 7.1175 7.1175 7.1834 7.1834 8.2459 8.2459 8.4155 8.4155 8.4316 8.4316 8.5231 8.5231 8.9627 8.9627 9.1080 9.1080 10.4551 10.4551 11.1328 11.1328 11.2924 11.2924 11.9332 11.9332 13.1206 13.1206 13.7013 13.7013 k =-0.2223 0.4707 0.5206 ( 2860 PWs) bands (ev): -16.9093 -16.9093 -3.8222 -3.8222 -2.1882 -2.1882 -1.4294 -1.4294 -0.0679 -0.0679 -0.0340 -0.0340 5.4849 5.4849 6.1090 6.1090 6.7249 6.7249 6.8875 6.8875 7.0911 7.0911 7.1668 7.1668 8.2177 8.2177 8.4358 8.4358 8.4404 8.4404 8.5399 8.5399 8.9834 8.9834 9.0883 9.0883 10.4251 10.4251 11.1631 11.1631 11.2316 11.2316 11.9545 11.9545 13.1854 13.1854 13.7387 13.7387 k =-0.2161 0.4577 0.5061 ( 2856 PWs) bands (ev): -16.9103 -16.9103 -3.8170 -3.8170 -2.1857 -2.1857 -1.4306 -1.4306 -0.0859 -0.0859 -0.0311 -0.0311 5.5161 5.5161 6.1306 6.1306 6.7209 6.7209 6.8960 6.8960 7.0608 7.0608 7.1503 7.1503 8.1887 8.1887 8.4475 8.4475 8.4588 8.4588 8.5608 8.5608 9.0045 9.0045 9.0705 9.0705 10.3988 10.3988 11.1683 11.1683 11.1972 11.1972 11.9768 11.9768 13.2458 13.2458 13.7780 13.7780 k =-0.2100 0.4446 0.4917 ( 2858 PWs) bands (ev): -16.9116 -16.9116 -3.8110 -3.8110 -2.1829 -2.1829 -1.4329 -1.4329 -0.1360 -0.1360 0.0041 0.0041 5.5493 5.5493 6.1535 6.1535 6.7177 6.7177 6.9042 6.9042 7.0274 7.0274 7.1341 7.1341 8.1592 8.1592 8.4611 8.4611 8.4758 8.4758 8.5849 8.5849 9.0256 9.0256 9.0545 9.0545 10.3766 10.3766 11.1089 11.1089 11.2290 11.2290 12.0002 12.0002 13.3006 13.3006 13.8188 13.8188 k =-0.2038 0.4315 0.4772 ( 2862 PWs) bands (ev): -16.9130 -16.9130 -3.8040 -3.8040 -2.1796 -2.1796 -1.4362 -1.4362 -0.1869 -0.1869 0.0407 0.0407 5.5841 5.5841 6.1777 6.1777 6.7152 6.7152 6.9114 6.9114 6.9922 6.9922 7.1183 7.1183 8.1295 8.1295 8.4771 8.4771 8.4911 8.4911 8.6115 8.6115 9.0390 9.0390 9.0480 9.0480 10.3585 10.3585 11.0488 11.0488 11.2631 11.2631 12.0248 12.0248 13.3488 13.3488 13.8607 13.8607 k =-0.1976 0.4184 0.4627 ( 2854 PWs) bands (ev): -16.9146 -16.9146 -3.7963 -3.7963 -2.1759 -2.1759 -1.4406 -1.4406 -0.2383 -0.2383 0.0782 0.0782 5.6203 5.6203 6.2031 6.2031 6.7135 6.7135 6.9140 6.9140 6.9593 6.9593 7.1031 7.1031 8.0997 8.0997 8.4953 8.4953 8.5056 8.5056 8.6398 8.6398 9.0277 9.0277 9.0678 9.0678 10.3448 10.3448 10.9892 10.9892 11.2987 11.2987 12.0508 12.0508 13.3893 13.3893 13.9031 13.9031 k =-0.1914 0.4054 0.4483 ( 2854 PWs) bands (ev): -16.9164 -16.9164 -3.7879 -3.7879 -2.1717 -2.1717 -1.4457 -1.4457 -0.2899 -0.2899 0.1161 0.1161 5.6572 5.6572 6.2297 6.2297 6.7123 6.7123 6.8960 6.8960 6.9453 6.9453 7.0884 7.0884 8.0700 8.0700 8.5150 8.5150 8.5197 8.5197 8.6689 8.6689 9.0176 9.0176 9.0874 9.0874 10.3357 10.3357 10.9303 10.9303 11.3355 11.3355 12.0782 12.0782 13.4210 13.4210 13.9457 13.9457 k =-0.1853 0.3923 0.4338 ( 2854 PWs) bands (ev): -16.9183 -16.9183 -3.7788 -3.7788 -2.1669 -2.1669 -1.4516 -1.4516 -0.3416 -0.3416 0.1544 0.1544 5.6945 5.6945 6.2575 6.2575 6.7117 6.7117 6.8593 6.8593 6.9490 6.9490 7.0745 7.0745 8.0403 8.0403 8.5321 8.5321 8.5375 8.5375 8.6985 8.6985 9.0097 9.0097 9.1061 9.1061 10.3312 10.3312 10.8722 10.8722 11.3736 11.3736 12.1072 12.1072 13.4427 13.4427 13.9878 13.9878 k =-0.1791 0.3792 0.4194 ( 2866 PWs) bands (ev): -16.9203 -16.9203 -3.7691 -3.7691 -2.1615 -2.1615 -1.4581 -1.4581 -0.3931 -0.3931 0.1928 0.1928 5.7317 5.7317 6.2863 6.2863 6.7115 6.7115 6.8186 6.8186 6.9563 6.9563 7.0611 7.0611 8.0109 8.0109 8.5456 8.5456 8.5596 8.5596 8.7282 8.7282 9.0038 9.0038 9.1233 9.1233 10.3317 10.3317 10.8149 10.8149 11.4130 11.4130 12.1378 12.1378 13.4534 13.4534 14.0291 14.0291 k =-0.1729 0.3661 0.4049 ( 2862 PWs) bands (ev): -16.9225 -16.9225 -3.7590 -3.7590 -2.1553 -2.1553 -1.4652 -1.4652 -0.4443 -0.4443 0.2312 0.2312 5.7681 5.7681 6.3162 6.3162 6.7113 6.7113 6.7780 6.7780 6.9645 6.9645 7.0487 7.0487 7.9819 7.9819 8.5588 8.5588 8.5829 8.5829 8.7580 8.7580 9.0004 9.0004 9.1389 9.1389 10.3371 10.3371 10.7586 10.7586 11.4537 11.4537 12.1702 12.1702 13.4523 13.4523 14.0690 14.0690 k =-0.1667 0.3531 0.3904 ( 2856 PWs) bands (ev): -16.9248 -16.9248 -3.7485 -3.7485 -2.1485 -2.1485 -1.4726 -1.4726 -0.4951 -0.4951 0.2693 0.2693 5.8032 5.8032 6.3471 6.3471 6.7082 6.7082 6.7415 6.7415 6.9728 6.9728 7.0372 7.0372 7.9532 7.9532 8.5719 8.5719 8.6070 8.6070 8.7875 8.7875 8.9993 8.9993 9.1528 9.1528 10.3474 10.3474 10.7035 10.7035 11.4956 11.4956 12.2043 12.2043 13.4390 13.4390 14.1071 14.1071 k =-0.1606 0.3400 0.3760 ( 2862 PWs) bands (ev): -16.9273 -16.9273 -3.7377 -3.7377 -2.1408 -2.1408 -1.4804 -1.4804 -0.5453 -0.5453 0.3069 0.3069 5.8360 5.8360 6.3790 6.3790 6.6876 6.6876 6.7248 6.7248 6.9807 6.9807 7.0269 7.0269 7.9249 7.9249 8.5847 8.5847 8.6314 8.6314 8.8166 8.8166 9.0005 9.0005 9.1648 9.1648 10.3626 10.3626 10.6497 10.6497 11.5386 11.5386 12.2402 12.2402 13.4133 13.4133 14.1429 14.1429 k =-0.1544 0.3269 0.3615 ( 2866 PWs) bands (ev): -16.9298 -16.9298 -3.7267 -3.7267 -2.1323 -2.1323 -1.4884 -1.4884 -0.5948 -0.5948 0.3439 0.3439 5.8657 5.8657 6.4117 6.4117 6.6545 6.6545 6.7240 6.7240 6.9874 6.9874 7.0186 7.0186 7.8970 7.8970 8.5973 8.5973 8.6561 8.6561 8.8452 8.8452 9.0043 9.0043 9.1748 9.1748 10.3822 10.3822 10.5975 10.5975 11.5826 11.5826 12.2779 12.2779 13.3757 13.3757 14.1761 14.1761 k =-0.1482 0.3138 0.3471 ( 2861 PWs) bands (ev): -16.9323 -16.9323 -3.7157 -3.7157 -2.1229 -2.1229 -1.4966 -1.4966 -0.6435 -0.6435 0.3801 0.3801 5.8913 5.8913 6.4452 6.4452 6.6229 6.6229 6.7262 6.7262 6.9904 6.9904 7.0146 7.0146 7.8696 7.8696 8.6098 8.6098 8.6810 8.6810 8.8732 8.8732 9.0106 9.0106 9.1830 9.1830 10.4052 10.4052 10.5480 10.5480 11.6276 11.6276 12.3175 12.3175 13.3273 13.3273 14.2062 14.2062 k =-0.1420 0.3007 0.3326 ( 2859 PWs) bands (ev): -16.9350 -16.9350 -3.7047 -3.7047 -2.1126 -2.1126 -1.5048 -1.5048 -0.6914 -0.6914 0.4155 0.4155 5.9114 5.9114 6.4793 6.4793 6.5958 6.5958 6.7295 6.7295 6.9875 6.9875 7.0172 7.0172 7.8427 7.8427 8.6220 8.6220 8.7058 8.7058 8.9005 8.9005 9.0194 9.0194 9.1893 9.1893 10.4265 10.4265 10.5059 10.5059 11.6734 11.6734 12.3589 12.3589 13.2696 13.2696 14.2329 14.2329 k =-0.1359 0.2877 0.3181 ( 2863 PWs) bands (ev): -16.9376 -16.9376 -3.6939 -3.6939 -2.1015 -2.1015 -1.5131 -1.5131 -0.7382 -0.7382 0.4498 0.4498 5.9251 5.9251 6.5139 6.5139 6.5749 6.5749 6.7335 6.7335 6.9816 6.9816 7.0235 7.0235 7.8164 7.8164 8.6339 8.6339 8.7304 8.7304 8.9267 8.9267 9.0307 9.0307 9.1941 9.1941 10.4206 10.4206 10.4965 10.4965 11.7199 11.7199 12.4021 12.4021 13.2041 13.2041 14.2559 14.2559 k =-0.1297 0.2746 0.3037 ( 2863 PWs) bands (ev): -16.9403 -16.9403 -3.6832 -3.6832 -2.0894 -2.0894 -1.5213 -1.5213 -0.7838 -0.7838 0.4829 0.4829 5.9315 5.9315 6.5481 6.5481 6.5618 6.5618 6.7380 6.7380 6.9751 6.9751 7.0310 7.0310 7.7907 7.7907 8.6456 8.6456 8.7547 8.7547 8.9517 8.9517 9.0446 9.0446 9.1975 9.1975 10.3824 10.3824 10.5246 10.5246 11.7669 11.7669 12.4470 12.4470 13.1328 13.1328 14.2748 14.2748 k =-0.1235 0.2615 0.2892 ( 2871 PWs) bands (ev): -16.9430 -16.9430 -3.6728 -3.6728 -2.0765 -2.0765 -1.5293 -1.5293 -0.8284 -0.8284 0.5148 0.5148 5.9300 5.9300 6.5541 6.5541 6.5846 6.5846 6.7430 6.7430 6.9690 6.9690 7.0387 7.0387 7.7654 7.7654 8.6570 8.6570 8.7785 8.7785 8.9753 8.9753 9.0608 9.0608 9.1999 9.1999 10.3379 10.3379 10.5636 10.5636 11.8143 11.8143 12.4935 12.4935 13.0577 13.0577 14.2894 14.2894 k =-0.1173 0.2484 0.2748 ( 2873 PWs) bands (ev): -16.9457 -16.9457 -3.6627 -3.6627 -2.0628 -2.0628 -1.5372 -1.5372 -0.8716 -0.8716 0.5454 0.5454 5.9210 5.9210 6.5553 6.5553 6.6192 6.6192 6.7483 6.7483 6.9636 6.9636 7.0465 7.0465 7.7410 7.7410 8.6682 8.6682 8.8020 8.8020 8.9975 8.9975 9.0794 9.0794 9.2016 9.2016 10.2930 10.2930 10.6073 10.6073 11.8618 11.8618 12.5415 12.5415 12.9807 12.9807 14.2993 14.2993 k =-0.1112 0.2354 0.2603 ( 2869 PWs) bands (ev): -16.9484 -16.9484 -3.6531 -3.6531 -2.0482 -2.0482 -1.5449 -1.5449 -0.9135 -0.9135 0.5746 0.5746 5.9054 5.9054 6.5630 6.5630 6.6534 6.6534 6.7542 6.7542 6.9592 6.9592 7.0542 7.0542 7.7173 7.7173 8.6793 8.6793 8.8249 8.8249 9.0180 9.0180 9.1001 9.1001 9.2032 9.2032 10.2488 10.2488 10.6540 10.6540 11.9093 11.9093 12.5908 12.5908 12.9034 12.9034 14.3042 14.3042 k =-0.1050 0.2223 0.2458 ( 2869 PWs) bands (ev): -16.9510 -16.9510 -3.6439 -3.6439 -2.0330 -2.0330 -1.5523 -1.5523 -0.9541 -0.9541 0.6023 0.6023 5.8844 5.8844 6.5760 6.5760 6.6865 6.6865 6.7604 6.7604 6.9559 6.9559 7.0617 7.0617 7.6944 7.6944 8.6902 8.6902 8.8470 8.8470 9.0368 9.0368 9.1223 9.1223 9.2051 9.2051 10.2055 10.2055 10.7028 10.7028 11.9565 11.9565 12.6411 12.6411 12.8276 12.8276 14.3037 14.3037 k =-0.0988 0.2092 0.2314 ( 2857 PWs) bands (ev): -16.9536 -16.9536 -3.6353 -3.6353 -2.0171 -2.0171 -1.5594 -1.5594 -0.9931 -0.9931 0.6285 0.6285 5.8594 5.8594 6.5931 6.5931 6.7177 6.7177 6.7675 6.7675 6.9543 6.9543 7.0689 7.0689 7.6723 7.6723 8.7009 8.7009 8.8685 8.8685 9.0536 9.0536 9.1458 9.1458 9.2082 9.2082 10.1634 10.1634 10.7528 10.7528 12.0031 12.0031 12.6922 12.6922 12.7549 12.7549 14.2972 14.2972 k =-0.0926 0.1961 0.2169 ( 2857 PWs) bands (ev): -16.9561 -16.9561 -3.6271 -3.6271 -2.0006 -2.0006 -1.5662 -1.5662 -1.0307 -1.0307 0.6531 0.6531 5.8316 5.8316 6.6128 6.6128 6.7451 6.7451 6.7760 6.7760 6.9547 6.9547 7.0759 7.0759 7.6510 7.6510 8.7115 8.7115 8.8889 8.8889 9.0680 9.0680 9.1702 9.1702 9.2132 9.2132 10.1226 10.1226 10.8032 10.8032 12.0490 12.0490 12.6853 12.6853 12.7449 12.7449 14.2843 14.2843 k =-0.0865 0.1831 0.2025 ( 2855 PWs) bands (ev): -16.9585 -16.9585 -3.6196 -3.6196 -1.9838 -1.9838 -1.5726 -1.5726 -1.0666 -1.0666 0.6762 0.6762 5.8022 5.8022 6.6341 6.6341 6.7653 6.7653 6.7888 6.7888 6.9578 6.9578 7.0825 7.0825 7.6307 7.6307 8.7217 8.7217 8.9084 8.9084 9.0794 9.0794 9.1951 9.1951 9.2209 9.2209 10.0829 10.0829 10.8531 10.8531 12.0939 12.0939 12.6224 12.6224 12.7967 12.7967 14.2641 14.2641 k =-0.0803 0.1700 0.1880 ( 2853 PWs) bands (ev): -16.9609 -16.9609 -3.6126 -3.6126 -1.9666 -1.9666 -1.5786 -1.5786 -1.1009 -1.1009 0.6976 0.6976 5.7722 5.7722 6.6562 6.6562 6.7771 6.7771 6.8059 6.8059 6.9644 6.9644 7.0888 7.0888 7.6113 7.6113 8.7317 8.7317 8.9269 8.9269 9.0876 9.0876 9.2202 9.2202 9.2319 9.2319 10.0445 10.0445 10.9015 10.9015 12.1374 12.1374 12.5659 12.5659 12.8486 12.8486 14.2363 14.2363 k =-0.0741 0.1569 0.1735 ( 2853 PWs) bands (ev): -16.9631 -16.9631 -3.6062 -3.6062 -1.9493 -1.9493 -1.5843 -1.5843 -1.1335 -1.1335 0.7174 0.7174 5.7422 5.7422 6.6784 6.6784 6.7852 6.7852 6.8218 6.8218 6.9750 6.9750 7.0947 7.0947 7.5930 7.5930 8.7413 8.7413 8.9442 8.9442 9.0927 9.0927 9.2431 9.2431 9.2484 9.2484 10.0074 10.0074 10.9475 10.9475 12.1793 12.1793 12.5171 12.5171 12.8999 12.8999 14.2004 14.2004 k =-0.0679 0.1438 0.1591 ( 2853 PWs) bands (ev): -16.9652 -16.9652 -3.6003 -3.6003 -1.9320 -1.9320 -1.5896 -1.5896 -1.1643 -1.1643 0.7356 0.7356 5.7129 5.7129 6.7001 6.7001 6.7920 6.7920 6.8338 6.8338 6.9894 6.9894 7.1003 7.1003 7.5757 7.5757 8.7505 8.7505 8.9604 8.9604 9.0951 9.0951 9.2608 9.2608 9.2729 9.2729 9.9716 9.9716 10.9902 10.9902 12.2194 12.2194 12.4768 12.4768 12.9503 12.9503 14.1566 14.1566 k =-0.0618 0.1308 0.1446 ( 2853 PWs) bands (ev): -16.9671 -16.9671 -3.5951 -3.5951 -1.9148 -1.9148 -1.5945 -1.5945 -1.1933 -1.1933 0.7522 0.7522 5.6848 5.6848 6.7209 6.7209 6.7983 6.7983 6.8419 6.8419 7.0066 7.0066 7.1054 7.1054 7.5597 7.5597 8.7593 8.7593 8.9752 8.9752 9.0956 9.0956 9.2791 9.2791 9.2984 9.2984 9.9372 9.9372 11.0286 11.0286 12.2571 12.2571 12.4456 12.4456 12.9990 12.9990 14.1058 14.1058 k =-0.0556 0.1177 0.1301 ( 2861 PWs) bands (ev): -16.9689 -16.9689 -3.5904 -3.5904 -1.8980 -1.8980 -1.5990 -1.5990 -1.2203 -1.2203 0.7672 0.7672 5.6584 5.6584 6.7403 6.7403 6.8041 6.8041 6.8471 6.8471 7.0253 7.0253 7.1101 7.1101 7.5447 7.5447 8.7675 8.7675 8.9888 8.9888 9.0947 9.0947 9.2983 9.2983 9.3238 9.3238 9.9042 9.9042 11.0621 11.0621 12.2924 12.2924 12.4238 12.4238 13.0457 13.0457 14.0496 14.0496 k =-0.0494 0.1046 0.1157 ( 2859 PWs) bands (ev): -16.9705 -16.9705 -3.5863 -3.5863 -1.8818 -1.8818 -1.6031 -1.6031 -1.2452 -1.2452 0.7805 0.7805 5.6339 5.6339 6.7582 6.7582 6.8095 6.8095 6.8502 6.8502 7.0443 7.0443 7.1143 7.1143 7.5312 7.5312 8.7750 8.7750 9.0010 9.0010 9.0930 9.0930 9.3180 9.3180 9.3486 9.3486 9.8728 9.8728 11.0903 11.0903 12.3247 12.3247 12.4111 12.4111 13.0896 13.0896 13.9904 13.9904 k =-0.0432 0.0915 0.1012 ( 2859 PWs) bands (ev): -16.9720 -16.9720 -3.5827 -3.5827 -1.8665 -1.8665 -1.6068 -1.6068 -1.2678 -1.2678 0.7923 0.7923 5.6117 5.6117 6.7743 6.7743 6.8144 6.8144 6.8521 6.8521 7.0626 7.0626 7.1181 7.1181 7.5190 7.5190 8.7819 8.7819 9.0119 9.0119 9.0909 9.0909 9.3376 9.3376 9.3725 9.3725 9.8431 9.8431 11.1130 11.1130 12.3537 12.3537 12.4069 12.4069 13.1303 13.1303 13.9308 13.9308 k =-0.0371 0.0785 0.0868 ( 2859 PWs) bands (ev): -16.9733 -16.9733 -3.5796 -3.5796 -1.8522 -1.8522 -1.6101 -1.6101 -1.2881 -1.2881 0.8024 0.8024 5.5919 5.5919 6.7885 6.7885 6.8189 6.8189 6.8532 6.8532 7.0795 7.0795 7.1214 7.1214 7.5082 7.5082 8.7880 8.7880 9.0213 9.0213 9.0886 9.0886 9.3565 9.3565 9.3952 9.3952 9.8154 9.8154 11.1305 11.1305 12.3786 12.3786 12.4104 12.4104 13.1670 13.1670 13.8734 13.8734 k =-0.0309 0.0654 0.0723 ( 2855 PWs) bands (ev): -16.9744 -16.9744 -3.5770 -3.5770 -1.8393 -1.8393 -1.6130 -1.6130 -1.3058 -1.3058 0.8110 0.8110 5.5749 5.5749 6.8005 6.8005 6.8227 6.8227 6.8540 6.8540 7.0943 7.0943 7.1243 7.1243 7.4990 7.4990 8.7933 8.7933 9.0293 9.0293 9.0864 9.0864 9.3742 9.3742 9.4160 9.4160 9.7899 9.7899 11.1434 11.1434 12.3985 12.3985 12.4205 12.4205 13.1992 13.1992 13.8206 13.8206 k =-0.0247 0.0523 0.0578 ( 2867 PWs) bands (ev): -16.9753 -16.9753 -3.5750 -3.5750 -1.8281 -1.8281 -1.6155 -1.6155 -1.3208 -1.3208 0.8179 0.8179 5.5608 5.5608 6.8101 6.8101 6.8260 6.8260 6.8546 6.8546 7.1068 7.1068 7.1268 7.1268 7.4912 7.4912 8.7976 8.7976 9.0358 9.0358 9.0843 9.0843 9.3900 9.3900 9.4346 9.4346 9.7670 9.7670 11.1525 11.1525 12.4138 12.4138 12.4343 12.4343 13.2264 13.2264 13.7747 13.7747 k =-0.0185 0.0392 0.0434 ( 2863 PWs) bands (ev): -16.9760 -16.9760 -3.5734 -3.5734 -1.8189 -1.8189 -1.6175 -1.6175 -1.3327 -1.3327 0.8234 0.8234 5.5496 5.5496 6.8173 6.8173 6.8287 6.8287 6.8552 6.8552 7.1165 7.1165 7.1289 7.1289 7.4853 7.4853 8.8011 8.8011 9.0410 9.0410 9.0827 9.0827 9.4034 9.4034 9.4504 9.4504 9.7476 9.7476 11.1585 11.1585 12.4261 12.4261 12.4480 12.4480 13.2480 13.2480 13.7374 13.7374 k =-0.0124 0.0262 0.0289 ( 2863 PWs) bands (ev): -16.9765 -16.9765 -3.5722 -3.5722 -1.8121 -1.8121 -1.6190 -1.6190 -1.3414 -1.3414 0.8272 0.8272 5.5416 5.5416 6.8221 6.8221 6.8308 6.8308 6.8558 6.8558 7.1232 7.1232 7.1308 7.1308 7.4810 7.4810 8.8036 8.8036 9.0446 9.0446 9.0814 9.0814 9.4136 9.4136 9.4626 9.4626 9.7326 9.7326 11.1622 11.1622 12.4357 12.4357 12.4589 12.4589 13.2637 13.2637 13.7098 13.7098 k =-0.0062 0.0131 0.0145 ( 2863 PWs) bands (ev): -16.9768 -16.9768 -3.5715 -3.5715 -1.8078 -1.8078 -1.6199 -1.6199 -1.3467 -1.3467 0.8296 0.8296 5.5368 5.5368 6.8247 6.8247 6.8323 6.8323 6.8563 6.8563 7.1266 7.1266 7.1326 7.1326 7.4784 7.4784 8.8051 8.8051 9.0468 9.0468 9.0807 9.0807 9.4199 9.4199 9.4704 9.4704 9.7229 9.7229 11.1642 11.1642 12.4418 12.4418 12.4659 12.4659 13.2732 13.2732 13.6929 13.6929 k = 0.0000 0.0000 0.0000 ( 2871 PWs) bands (ev): -16.9769 -16.9769 -3.5713 -3.5713 -1.8064 -1.8064 -1.6202 -1.6202 -1.3485 -1.3485 0.8303 0.8303 5.5351 5.5351 6.8256 6.8256 6.8328 6.8328 6.8565 6.8565 7.1274 7.1274 7.1334 7.1334 7.4773 7.4773 8.8056 8.8056 9.0475 9.0475 9.0804 9.0804 9.4221 9.4221 9.4731 9.4731 9.7196 9.7196 11.1648 11.1648 12.4440 12.4440 12.4683 12.4683 13.2764 13.2764 13.6872 13.6872 k = 0.0000 0.0000 0.0000 ( 2871 PWs) bands (ev): -16.9769 -16.9769 -3.5713 -3.5713 -1.8064 -1.8064 -1.6202 -1.6202 -1.3485 -1.3485 0.8303 0.8303 5.5351 5.5351 6.8256 6.8256 6.8328 6.8328 6.8565 6.8565 7.1274 7.1274 7.1334 7.1334 7.4773 7.4773 8.8056 8.8056 9.0475 9.0475 9.0804 9.0804 9.4221 9.4221 9.4731 9.4731 9.7196 9.7196 11.1648 11.1648 12.4440 12.4440 12.4683 12.4683 13.2764 13.2764 13.6872 13.6872 k = 0.0185 0.0087 0.0000 ( 2863 PWs) bands (ev): -16.9769 -16.9769 -3.5718 -3.5718 -1.8156 -1.8156 -1.6093 -1.6093 -1.3485 -1.3485 0.8289 0.8289 5.5366 5.5366 6.8248 6.8248 6.8322 6.8322 6.8555 6.8555 7.1281 7.1281 7.1342 7.1342 7.4775 7.4775 8.8048 8.8048 9.0476 9.0476 9.0815 9.0815 9.4227 9.4227 9.4737 9.4737 9.7196 9.7196 11.1659 11.1659 12.4437 12.4437 12.4679 12.4679 13.2662 13.2662 13.6894 13.6894 k = 0.0370 0.0175 0.0000 ( 2863 PWs) bands (ev): -16.9769 -16.9769 -3.5731 -3.5731 -1.8384 -1.8384 -1.5812 -1.5812 -1.3485 -1.3485 0.8247 0.8247 5.5408 5.5408 6.8224 6.8224 6.8302 6.8302 6.8524 6.8524 7.1300 7.1300 7.1365 7.1365 7.4776 7.4776 8.8026 8.8026 9.0477 9.0477 9.0848 9.0848 9.4244 9.4244 9.4754 9.4754 9.7196 9.7196 11.1692 11.1692 12.4428 12.4428 12.4667 12.4667 13.2364 13.2364 13.6958 13.6958 k = 0.0556 0.0262 0.0000 ( 2863 PWs) bands (ev): -16.9769 -16.9769 -3.5752 -3.5752 -1.8677 -1.8677 -1.5431 -1.5431 -1.3485 -1.3485 0.8176 0.8176 5.5478 5.5478 6.8185 6.8185 6.8269 6.8269 6.8474 6.8474 7.1331 7.1331 7.1403 7.1403 7.4777 7.4777 8.7988 8.7988 9.0479 9.0479 9.0902 9.0902 9.4273 9.4273 9.4782 9.4782 9.7195 9.7195 11.1746 11.1746 12.4413 12.4413 12.4647 12.4647 13.1888 13.1888 13.7066 13.7066 k = 0.0741 0.0350 0.0000 ( 2863 PWs) bands (ev): -16.9769 -16.9769 -3.5782 -3.5782 -1.8993 -1.8993 -1.4994 -1.4994 -1.3485 -1.3485 0.8078 0.8078 5.5574 5.5574 6.8134 6.8134 6.8225 6.8225 6.8406 6.8406 7.1372 7.1372 7.1453 7.1453 7.4778 7.4778 8.7937 8.7937 9.0483 9.0483 9.0979 9.0979 9.4313 9.4313 9.4821 9.4821 9.7195 9.7195 11.1821 11.1821 12.4392 12.4392 12.4618 12.4618 13.1254 13.1254 13.7217 13.7217 k = 0.0926 0.0437 0.0000 ( 2867 PWs) bands (ev): -16.9769 -16.9769 -3.5820 -3.5820 -1.9312 -1.9312 -1.4520 -1.4520 -1.3485 -1.3485 0.7952 0.7952 5.5695 5.5695 6.8071 6.8071 6.8169 6.8169 6.8324 6.8324 7.1422 7.1422 7.1514 7.1514 7.4779 7.4779 8.7871 8.7871 9.0487 9.0487 9.1079 9.1079 9.4363 9.4363 9.4870 9.4870 9.7195 9.7195 11.1914 11.1914 12.4365 12.4365 12.4582 12.4582 13.0481 13.0481 13.7411 13.7411 k = 0.1111 0.0525 0.0000 ( 2863 PWs) bands (ev): -16.9768 -16.9768 -3.5865 -3.5865 -1.9624 -1.9624 -1.4021 -1.4021 -1.3485 -1.3485 0.7800 0.7800 5.5837 5.5837 6.7999 6.7999 6.8102 6.8102 6.8232 6.8232 7.1480 7.1480 7.1583 7.1583 7.4781 7.4781 8.7796 8.7796 9.0491 9.0491 9.1203 9.1203 9.4424 9.4424 9.4929 9.4929 9.7195 9.7195 11.2024 11.2024 12.4332 12.4332 12.4538 12.4538 12.9585 12.9585 13.7650 13.7650 k = 0.1296 0.0612 0.0000 ( 2867 PWs) bands (ev): -16.9768 -16.9768 -3.5916 -3.5916 -1.9924 -1.9924 -1.3502 -1.3502 -1.3485 -1.3485 0.7622 0.7622 5.5999 5.5999 6.7919 6.7919 6.8022 6.8022 6.8134 6.8134 7.1543 7.1543 7.1660 7.1660 7.4783 7.4783 8.7710 8.7710 9.0496 9.0496 9.1351 9.1351 9.4496 9.4496 9.4998 9.4998 9.7193 9.7193 11.2149 11.2149 12.4293 12.4293 12.4486 12.4486 12.8576 12.8576 13.7934 13.7934 k = 0.1481 0.0700 0.0000 ( 2859 PWs) bands (ev): -16.9767 -16.9767 -3.5974 -3.5974 -2.0210 -2.0210 -1.3486 -1.3486 -1.2966 -1.2966 0.7420 0.7420 5.6176 5.6176 6.7835 6.7835 6.7929 6.7929 6.8039 6.8039 7.1610 7.1610 7.1742 7.1742 7.4786 7.4786 8.7615 8.7615 9.0501 9.0501 9.1524 9.1524 9.4576 9.4576 9.5076 9.5076 9.7194 9.7194 11.2286 11.2286 12.4249 12.4249 12.4427 12.4427 12.7466 12.7466 13.8263 13.8263 k = 0.1667 0.0787 0.0000 ( 2863 PWs) bands (ev): -16.9767 -16.9767 -3.6036 -3.6036 -2.0481 -2.0481 -1.3486 -1.3486 -1.2418 -1.2418 0.7193 0.7193 5.6365 5.6365 6.7747 6.7747 6.7821 6.7821 6.7949 6.7949 7.1680 7.1680 7.1826 7.1826 7.4789 7.4789 8.7514 8.7514 9.0506 9.0506 9.1722 9.1722 9.4665 9.4665 9.5160 9.5160 9.7194 9.7194 11.2434 11.2434 12.4198 12.4198 12.4360 12.4360 12.6267 12.6267 13.7848 13.7848 k = 0.1852 0.0875 0.0000 ( 2863 PWs) bands (ev): -16.9766 -16.9766 -3.6103 -3.6103 -2.0735 -2.0735 -1.3486 -1.3486 -1.1859 -1.1859 0.6943 0.6943 5.6562 5.6562 6.7656 6.7656 6.7706 6.7706 6.7864 6.7864 7.1751 7.1751 7.1912 7.1912 7.4792 7.4792 8.7406 8.7406 9.0511 9.0511 9.1948 9.1948 9.4763 9.4763 9.5253 9.5253 9.7193 9.7193 11.2589 11.2589 12.4140 12.4140 12.4287 12.4287 12.4994 12.4994 13.7021 13.7021 k = 0.2037 0.0962 0.0000 ( 2867 PWs) bands (ev): -16.9766 -16.9766 -3.6173 -3.6173 -2.0973 -2.0973 -1.3487 -1.3487 -1.1292 -1.1292 0.6671 0.6671 5.6763 5.6763 6.7566 6.7566 6.7590 6.7590 6.7781 6.7781 7.1823 7.1823 7.1998 7.1998 7.4794 7.4794 8.7296 8.7296 9.0516 9.0516 9.2202 9.2202 9.4869 9.4869 9.5350 9.5350 9.7193 9.7193 11.2749 11.2749 12.3645 12.3645 12.4092 12.4092 12.4208 12.4208 13.6285 13.6285 k = 0.2222 0.1049 0.0000 ( 2863 PWs) bands (ev): -16.9765 -16.9765 -3.6245 -3.6245 -2.1193 -2.1193 -1.3487 -1.3487 -1.0718 -1.0718 0.6379 0.6379 5.6964 5.6964 6.7476 6.7476 6.7480 6.7480 6.7701 6.7701 7.1894 7.1894 7.2084 7.2084 7.4797 7.4797 8.7183 8.7183 9.0522 9.0522 9.2485 9.2485 9.4984 9.4984 9.5453 9.5453 9.7193 9.7193 11.2912 11.2912 12.2268 12.2268 12.4021 12.4021 12.4123 12.4123 13.5633 13.5633 k = 0.2407 0.1137 0.0000 ( 2847 PWs) bands (ev): -16.9764 -16.9764 -3.6318 -3.6318 -2.1397 -2.1397 -1.3487 -1.3487 -1.0140 -1.0140 0.6068 0.6068 5.7160 5.7160 6.7378 6.7378 6.7389 6.7389 6.7624 6.7624 7.1963 7.1963 7.2167 7.2167 7.4801 7.4801 8.7071 8.7071 9.0527 9.0527 9.2797 9.2797 9.5107 9.5107 9.5560 9.5560 9.7194 9.7194 11.3075 11.3075 12.0853 12.0853 12.3952 12.3952 12.4034 12.4034 13.5057 13.5057 k = 0.2593 0.1224 0.0000 ( 2835 PWs) bands (ev): -16.9764 -16.9764 -3.6391 -3.6391 -2.1585 -2.1585 -1.3487 -1.3487 -0.9559 -0.9559 0.5739 0.5739 5.7347 5.7347 6.7289 6.7289 6.7305 6.7305 6.7550 6.7550 7.2030 7.2030 7.2248 7.2248 7.4804 7.4804 8.6960 8.6960 9.0531 9.0531 9.3136 9.3136 9.5240 9.5240 9.5668 9.5668 9.7194 9.7194 11.3236 11.3236 11.9418 11.9418 12.3880 12.3880 12.3942 12.3942 13.4547 13.4547 k = 0.2778 0.1312 0.0000 ( 2843 PWs) bands (ev): -16.9763 -16.9763 -3.6464 -3.6464 -2.1757 -2.1757 -1.3488 -1.3488 -0.8979 -0.8979 0.5394 0.5394 5.7521 5.7521 6.7213 6.7213 6.7222 6.7222 6.7476 6.7476 7.2094 7.2094 7.2324 7.2324 7.4808 7.4808 8.6850 8.6850 9.0535 9.0535 9.3501 9.3501 9.5386 9.5386 9.5777 9.5777 9.7195 9.7195 11.3393 11.3393 11.7974 11.7974 12.3806 12.3806 12.3848 12.3848 13.4098 13.4098 k = 0.2963 0.1399 0.0000 ( 2843 PWs) bands (ev): -16.9763 -16.9763 -3.6535 -3.6535 -2.1913 -2.1913 -1.3488 -1.3488 -0.8401 -0.8401 0.5036 0.5036 5.7681 5.7681 6.7145 6.7145 6.7154 6.7154 6.7408 6.7408 7.2154 7.2154 7.2396 7.2396 7.4811 7.4811 8.6744 8.6744 9.0539 9.0539 9.3884 9.3884 9.5553 9.5553 9.5885 9.5885 9.7196 9.7196 11.3543 11.3543 11.6532 11.6532 12.3730 12.3730 12.3753 12.3753 13.3703 13.3703 k = 0.3148 0.1487 0.0000 ( 2843 PWs) bands (ev): -16.9762 -16.9762 -3.6604 -3.6604 -2.2053 -2.2053 -1.3488 -1.3488 -0.7829 -0.7829 0.4666 0.4666 5.7822 5.7822 6.7072 6.7072 6.7112 6.7112 6.7344 6.7344 7.2211 7.2211 7.2464 7.2464 7.4815 7.4815 8.6643 8.6643 9.0543 9.0543 9.4271 9.4271 9.5756 9.5756 9.5991 9.5991 9.7198 9.7198 11.3685 11.3685 11.5101 11.5101 12.3650 12.3650 12.3663 12.3663 13.3356 13.3356 k = 0.3333 0.1574 0.0000 ( 2847 PWs) bands (ev): -16.9762 -16.9762 -3.6668 -3.6668 -2.2179 -2.2179 -1.3488 -1.3488 -0.7265 -0.7265 0.4287 0.4287 5.7946 5.7946 6.7003 6.7003 6.7086 6.7086 6.7283 6.7283 7.2263 7.2263 7.2526 7.2526 7.4818 7.4818 8.6547 8.6547 9.0546 9.0546 9.4637 9.4637 9.6019 9.6019 9.6093 9.6093 9.7202 9.7202 11.3687 11.3687 11.3818 11.3818 12.3561 12.3561 12.3586 12.3586 13.3052 13.3052 k = 0.3519 0.1662 0.0000 ( 2847 PWs) bands (ev): -16.9761 -16.9761 -3.6729 -3.6729 -2.2290 -2.2290 -1.3489 -1.3489 -0.6715 -0.6715 0.3903 0.3903 5.8050 5.8050 6.6942 6.6942 6.7075 6.7075 6.7230 6.7230 7.2310 7.2310 7.2582 7.2582 7.4821 7.4821 8.6459 8.6459 9.0549 9.0549 9.4948 9.4948 9.6189 9.6189 9.6370 9.6370 9.7213 9.7213 11.2296 11.2296 11.3940 11.3940 12.3473 12.3473 12.3515 12.3515 13.2789 13.2789 k = 0.3704 0.1749 0.0000 ( 2855 PWs) bands (ev): -16.9761 -16.9761 -3.6784 -3.6784 -2.2387 -2.2387 -1.3489 -1.3489 -0.6182 -0.6182 0.3519 0.3519 5.8135 5.8135 6.6887 6.6887 6.7076 6.7076 6.7182 6.7182 7.2352 7.2352 7.2633 7.2633 7.4822 7.4822 8.6380 8.6380 9.0550 9.0550 9.5188 9.5188 9.6278 9.6278 9.6803 9.6803 9.7256 9.7256 11.0935 11.0935 11.4050 11.4050 12.3390 12.3390 12.3448 12.3448 13.2564 13.2564 k = 0.3889 0.1836 0.0000 ( 2855 PWs) bands (ev): -16.9760 -16.9760 -3.6833 -3.6833 -2.2470 -2.2470 -1.3489 -1.3489 -0.5674 -0.5674 0.3141 0.3141 5.8203 5.8203 6.6838 6.6838 6.7084 6.7084 6.7143 6.7143 7.2390 7.2390 7.2677 7.2677 7.4825 7.4825 8.6310 8.6310 9.0552 9.0552 9.5365 9.5365 9.6359 9.6359 9.7096 9.7096 9.7545 9.7545 10.9609 10.9609 11.4147 11.4147 12.3314 12.3314 12.3388 12.3388 13.2372 13.2372 k = 0.4074 0.1924 0.0000 ( 2859 PWs) bands (ev): -16.9760 -16.9760 -3.6876 -3.6876 -2.2540 -2.2540 -1.3489 -1.3489 -0.5200 -0.5200 0.2777 0.2777 5.8256 5.8256 6.6797 6.6797 6.7082 6.7082 6.7125 6.7125 7.2421 7.2421 7.2714 7.2714 7.4827 7.4827 8.6249 8.6249 9.0554 9.0554 9.5495 9.5495 9.6429 9.6429 9.7146 9.7146 9.8163 9.8163 10.8322 10.8322 11.4230 11.4230 12.3246 12.3246 12.3334 12.3334 13.2213 13.2213 k = 0.4259 0.2011 0.0000 ( 2859 PWs) bands (ev): -16.9760 -16.9760 -3.6912 -3.6912 -2.2597 -2.2597 -1.3489 -1.3489 -0.4772 -0.4772 0.2439 0.2439 5.8296 5.8296 6.6763 6.6763 6.7061 6.7061 6.7137 6.7137 7.2447 7.2447 7.2745 7.2745 7.4829 7.4829 8.6199 8.6199 9.0556 9.0556 9.5592 9.5592 9.6489 9.6489 9.7158 9.7158 9.8892 9.8892 10.7079 10.7079 11.4299 11.4299 12.3189 12.3189 12.3288 12.3288 13.2086 13.2086 k = 0.4444 0.2099 0.0000 ( 2867 PWs) bands (ev): -16.9759 -16.9759 -3.6940 -3.6940 -2.2641 -2.2641 -1.3490 -1.3490 -0.4404 -0.4404 0.2142 0.2142 5.8324 5.8324 6.6736 6.6736 6.7040 6.7040 6.7155 6.7155 7.2467 7.2467 7.2769 7.2769 7.4830 7.4830 8.6159 8.6159 9.0556 9.0556 9.5662 9.5662 9.6536 9.6536 9.7163 9.7163 9.9693 9.9693 10.5885 10.5885 11.4353 11.4353 12.3143 12.3143 12.3251 12.3251 13.1987 13.1987 k = 0.4630 0.2186 0.0000 ( 2887 PWs) bands (ev): -16.9759 -16.9759 -3.6960 -3.6960 -2.2672 -2.2672 -1.3490 -1.3490 -0.4117 -0.4117 0.1906 0.1906 5.8342 5.8342 6.6716 6.6716 6.7022 6.7022 6.7170 6.7170 7.2482 7.2482 7.2786 7.2786 7.4829 7.4829 8.6130 8.6130 9.0555 9.0555 9.5710 9.5710 9.6570 9.6570 9.7165 9.7165 10.0550 10.0550 10.4749 10.4749 11.4392 11.4392 12.3109 12.3109 12.3223 12.3223 13.1918 13.1918 k = 0.4815 0.2274 0.0000 ( 2896 PWs) bands (ev): -16.9759 -16.9759 -3.6973 -3.6973 -2.2691 -2.2691 -1.3490 -1.3490 -0.3933 -0.3933 0.1752 0.1752 5.8353 5.8353 6.6704 6.6704 6.7012 6.7012 6.7181 6.7181 7.2490 7.2490 7.2796 7.2796 7.4830 7.4830 8.6110 8.6110 9.0555 9.0555 9.5738 9.5738 9.6591 9.6591 9.7166 9.7166 10.1434 10.1434 10.3697 10.3697 11.4415 11.4415 12.3088 12.3088 12.3207 12.3207 13.1876 13.1876 k = 0.5000 0.2361 0.0000 ( 2912 PWs) bands (ev): -16.9759 -16.9759 -3.6977 -3.6977 -2.2697 -2.2697 -1.3490 -1.3490 -0.3869 -0.3869 0.1698 0.1698 5.8356 5.8356 6.6700 6.6700 6.7008 6.7008 6.7183 6.7183 7.2492 7.2492 7.2799 7.2799 7.4829 7.4829 8.6104 8.6104 9.0555 9.0555 9.5746 9.5746 9.6596 9.6596 9.7166 9.7166 10.2052 10.2052 10.3021 10.3021 11.4422 11.4422 12.3081 12.3081 12.3201 12.3201 13.1863 13.1863 k = 0.5000 0.2361 0.0000 ( 2912 PWs) bands (ev): -16.9759 -16.9759 -3.6977 -3.6977 -2.2697 -2.2697 -1.3490 -1.3490 -0.3869 -0.3869 0.1698 0.1698 5.8356 5.8356 6.6700 6.6700 6.7008 6.7008 6.7183 6.7183 7.2492 7.2492 7.2799 7.2799 7.4829 7.4829 8.6104 8.6104 9.0555 9.0555 9.5746 9.5746 9.6596 9.6596 9.7166 9.7166 10.2052 10.2052 10.3021 10.3021 11.4422 11.4422 12.3081 12.3081 12.3201 12.3201 13.1863 13.1863 k = 0.4938 0.2492 0.0144 ( 2896 PWs) bands (ev): -16.9758 -16.9758 -3.6976 -3.6976 -2.2695 -2.2695 -1.3503 -1.3503 -0.3871 -0.3871 0.1714 0.1714 5.8363 5.8363 6.6582 6.6582 6.6907 6.6907 6.7403 6.7403 7.2477 7.2477 7.2783 7.2783 7.4836 7.4836 8.6108 8.6108 9.0549 9.0549 9.5685 9.5685 9.6491 9.6491 9.7292 9.7292 10.2047 10.2047 10.3052 10.3052 11.4463 11.4463 12.3057 12.3057 12.3185 12.3185 13.1897 13.1897 k = 0.4877 0.2623 0.0289 ( 2884 PWs) bands (ev): -16.9755 -16.9755 -3.6974 -3.6974 -2.2692 -2.2692 -1.3542 -1.3542 -0.3878 -0.3878 0.1760 0.1760 5.8384 5.8384 6.6303 6.6303 6.6874 6.6874 6.7713 6.7713 7.2425 7.2425 7.2738 7.2738 7.4856 7.4856 8.6120 8.6120 9.0528 9.0528 9.5516 9.5516 9.6273 9.6273 9.7555 9.7555 10.2026 10.2026 10.3141 10.3141 11.4583 11.4583 12.2955 12.2955 12.3165 12.3165 13.2001 13.2001 k = 0.4815 0.2753 0.0433 ( 2872 PWs) bands (ev): -16.9750 -16.9750 -3.6970 -3.6970 -2.2685 -2.2685 -1.3607 -1.3607 -0.3888 -0.3888 0.1836 0.1836 5.8418 5.8418 6.5986 6.5986 6.6869 6.6869 6.8032 6.8032 7.2330 7.2330 7.2674 7.2674 7.4886 7.4886 8.6139 8.6139 9.0493 9.0493 9.5275 9.5275 9.6003 9.6003 9.7866 9.7866 10.1993 10.1993 10.3283 10.3283 11.4779 11.4779 12.2762 12.2762 12.3162 12.3162 13.2171 13.2171 k = 0.4753 0.2884 0.0578 ( 2872 PWs) bands (ev): -16.9743 -16.9743 -3.6966 -3.6966 -2.2676 -2.2676 -1.3695 -1.3695 -0.3901 -0.3901 0.1939 0.1939 5.8464 5.8464 6.5659 6.5659 6.6872 6.6872 6.8350 6.8350 7.2183 7.2183 7.2599 7.2599 7.4927 7.4927 8.6165 8.6165 9.0442 9.0442 9.4990 9.4990 9.5691 9.5691 9.8201 9.8201 10.1945 10.1945 10.3472 10.3472 11.5046 11.5046 12.2495 12.2495 12.3166 12.3166 13.2403 13.2403 k = 0.4691 0.3014 0.0722 ( 2868 PWs) bands (ev): -16.9734 -16.9734 -3.6960 -3.6960 -2.2665 -2.2665 -1.3804 -1.3804 -0.3916 -0.3916 0.2066 0.2066 5.8520 5.8520 6.5329 6.5329 6.6879 6.6879 6.8666 6.8666 7.1982 7.1982 7.2518 7.2518 7.4981 7.4981 8.6197 8.6197 9.0376 9.0376 9.4677 9.4677 9.5345 9.5345 9.8552 9.8552 10.1885 10.1885 10.3700 10.3700 11.5376 11.5376 12.2169 12.2169 12.3174 12.3174 13.2692 13.2692 k = 0.4630 0.3145 0.0867 ( 2874 PWs) bands (ev): -16.9723 -16.9723 -3.6955 -3.6955 -2.2652 -2.2652 -1.3932 -1.3932 -0.3933 -0.3933 0.2215 0.2215 5.8584 5.8584 6.5000 6.5000 6.6888 6.6888 6.8977 6.8977 7.1734 7.1734 7.2432 7.2432 7.5046 7.5046 8.6232 8.6232 9.0296 9.0296 9.4339 9.4339 9.4981 9.4981 9.8913 9.8913 10.1810 10.1810 10.3962 10.3962 11.5762 11.5762 12.1795 12.1795 12.3184 12.3184 13.3033 13.3033 k = 0.4568 0.3276 0.1011 ( 2862 PWs) bands (ev): -16.9710 -16.9710 -3.6949 -3.6949 -2.2636 -2.2636 -1.4076 -1.4076 -0.3950 -0.3950 0.2383 0.2383 5.8655 5.8655 6.4672 6.4672 6.6899 6.6899 6.9284 6.9284 7.1445 7.1445 7.2338 7.2338 7.5126 7.5126 8.6269 8.6269 9.0203 9.0203 9.3977 9.3977 9.4614 9.4614 9.9283 9.9283 10.1722 10.1722 10.4254 10.4254 11.6194 11.6194 12.1387 12.1387 12.3196 12.3196 13.3419 13.3419 k = 0.4506 0.3406 0.1156 ( 2858 PWs) bands (ev): -16.9696 -16.9696 -3.6944 -3.6944 -2.2618 -2.2618 -1.4232 -1.4232 -0.3967 -0.3967 0.2566 0.2566 5.8728 5.8728 6.4347 6.4347 6.6913 6.6913 6.9584 6.9584 7.1124 7.1124 7.2235 7.2235 7.5217 7.5217 8.6308 8.6308 9.0095 9.0095 9.3591 9.3591 9.4256 9.4256 9.9659 9.9659 10.1617 10.1617 10.4572 10.4572 11.6666 11.6666 12.0957 12.0957 12.3207 12.3207 13.3844 13.3844 k = 0.4445 0.3537 0.1300 ( 2854 PWs) bands (ev): -16.9679 -16.9679 -3.6941 -3.6941 -2.2599 -2.2599 -1.4397 -1.4397 -0.3984 -0.3984 0.2761 0.2761 5.8800 5.8800 6.4026 6.4026 6.6928 6.6928 6.9875 6.9875 7.0779 7.0779 7.2122 7.2122 7.5320 7.5320 8.6347 8.6347 8.9971 8.9971 9.3184 9.3184 9.3913 9.3913 10.0039 10.0039 10.1498 10.1498 10.4915 10.4915 11.7168 11.7168 12.0517 12.0517 12.3219 12.3219 13.4302 13.4302 k = 0.4383 0.3668 0.1445 ( 2858 PWs) bands (ev): -16.9662 -16.9662 -3.6939 -3.6939 -2.2578 -2.2578 -1.4568 -1.4568 -0.3999 -0.3999 0.2964 0.2964 5.8865 5.8865 6.3710 6.3710 6.6945 6.6945 7.0137 7.0137 7.0439 7.0439 7.2001 7.2001 7.5434 7.5434 8.6382 8.6382 8.9833 8.9833 9.2767 9.2767 9.3584 9.3584 10.0418 10.0418 10.1366 10.1366 10.5280 10.5280 11.7691 11.7691 12.0075 12.0075 12.3228 12.3228 13.4789 13.4789 k = 0.4321 0.3798 0.1589 ( 2862 PWs) bands (ev): -16.9642 -16.9642 -3.6939 -3.6939 -2.2555 -2.2555 -1.4740 -1.4740 -0.4013 -0.4013 0.3172 0.3172 5.8918 5.8918 6.3399 6.3399 6.6964 6.6964 7.0004 7.0004 7.0477 7.0477 7.1871 7.1871 7.5561 7.5561 8.6412 8.6412 8.9681 8.9681 9.2350 9.2350 9.3267 9.3267 10.0778 10.0778 10.1239 10.1239 10.5665 10.5665 11.8226 11.8226 11.9642 11.9642 12.3235 12.3235 13.5301 13.5301 k = 0.4260 0.3929 0.1734 ( 2858 PWs) bands (ev): -16.9622 -16.9622 -3.6943 -3.6943 -2.2532 -2.2532 -1.4911 -1.4911 -0.4025 -0.4025 0.3383 0.3383 5.8952 5.8952 6.3095 6.3095 6.6984 6.6984 6.9647 6.9647 7.0736 7.0736 7.1734 7.1734 7.5702 7.5702 8.6438 8.6438 8.9516 8.9516 9.1942 9.1942 9.2958 9.2958 10.0926 10.0926 10.1305 10.1305 10.6068 10.6068 11.8760 11.8760 11.9226 11.9226 12.3239 12.3239 13.5837 13.5837 k = 0.4198 0.4060 0.1878 ( 2856 PWs) bands (ev): -16.9600 -16.9600 -3.6951 -3.6951 -2.2507 -2.2507 -1.5077 -1.5077 -0.4035 -0.4035 0.3593 0.3593 5.8961 5.8961 6.2799 6.2799 6.7007 6.7007 6.9294 6.9294 7.0993 7.0993 7.1592 7.1592 7.5852 7.5852 8.6456 8.6456 8.9338 8.9338 9.1550 9.1550 9.2654 9.2654 10.0777 10.0777 10.1651 10.1651 10.6489 10.6489 11.8824 11.8824 11.9291 11.9291 12.3238 12.3238 13.6397 13.6397 k = 0.4136 0.4190 0.2023 ( 2854 PWs) bands (ev): -16.9577 -16.9577 -3.6963 -3.6963 -2.2482 -2.2482 -1.5235 -1.5235 -0.4043 -0.4043 0.3800 0.3800 5.8937 5.8937 6.2511 6.2511 6.7031 6.7031 6.8967 6.8967 7.1229 7.1229 7.1457 7.1457 7.6014 7.6014 8.6466 8.6466 8.9147 8.9147 9.1176 9.1176 9.2353 9.2353 10.0570 10.0570 10.2034 10.2034 10.6924 10.6924 11.8457 11.8457 11.9790 11.9790 12.3230 12.3230 13.6983 13.6983 k = 0.4074 0.4321 0.2167 ( 2852 PWs) bands (ev): -16.9553 -16.9553 -3.6980 -3.6980 -2.2456 -2.2456 -1.5382 -1.5382 -0.4049 -0.4049 0.4001 0.4001 5.8872 5.8872 6.2233 6.2233 6.7056 6.7056 6.8677 6.8677 7.1251 7.1251 7.1521 7.1521 7.6188 7.6188 8.6467 8.6467 8.8945 8.8945 9.0825 9.0825 9.2054 9.2054 10.0337 10.0337 10.2423 10.2423 10.7371 10.7371 11.8120 11.8120 12.0253 12.0253 12.3214 12.3214 13.7598 13.7598 k = 0.4013 0.4452 0.2312 ( 2856 PWs) bands (ev): -16.9528 -16.9528 -3.7003 -3.7003 -2.2430 -2.2430 -1.5516 -1.5516 -0.4053 -0.4053 0.4193 0.4193 5.8760 5.8760 6.1964 6.1964 6.7083 6.7083 6.8436 6.8436 7.1100 7.1100 7.1740 7.1740 7.6372 7.6372 8.6457 8.6457 8.8733 8.8733 9.0498 9.0498 9.1756 9.1756 10.0082 10.0082 10.2811 10.2811 10.7828 10.7828 11.7817 11.7817 12.0662 12.0662 12.3188 12.3188 13.8248 13.8248 k = 0.3951 0.4582 0.2456 ( 2854 PWs) bands (ev): -16.9503 -16.9503 -3.7032 -3.7032 -2.2404 -2.2404 -1.5634 -1.5634 -0.4055 -0.4055 0.4375 0.4375 5.8598 5.8598 6.1707 6.1707 6.7111 6.7111 6.8253 6.8253 7.0936 7.0936 7.1958 7.1958 7.6566 7.6566 8.6437 8.6437 8.8512 8.8512 9.0194 9.0194 9.1460 9.1460 9.9807 9.9807 10.3198 10.3198 10.8292 10.8292 11.7549 11.7549 12.1002 12.1002 12.3150 12.3150 13.8938 13.8938 k = 0.3889 0.4713 0.2601 ( 2848 PWs) bands (ev): -16.9477 -16.9477 -3.7067 -3.7067 -2.2378 -2.2378 -1.5735 -1.5735 -0.4055 -0.4055 0.4543 0.4543 5.8384 5.8384 6.1461 6.1461 6.7141 6.7141 6.8132 6.8132 7.0767 7.0767 7.2166 7.2166 7.6772 7.6772 8.6406 8.6406 8.8285 8.8285 8.9913 8.9913 9.1163 9.1163 9.9515 9.9515 10.3581 10.3581 10.8757 10.8757 11.7319 11.7319 12.1262 12.1262 12.3097 12.3097 13.9670 13.9670 k = 0.3828 0.4844 0.2745 ( 2852 PWs) bands (ev): -16.9450 -16.9450 -3.7108 -3.7108 -2.2352 -2.2352 -1.5817 -1.5817 -0.4052 -0.4052 0.4696 0.4696 5.8120 5.8120 6.1228 6.1228 6.7174 6.7174 6.8075 6.8075 7.0595 7.0595 7.2361 7.2361 7.6987 7.6987 8.6362 8.6362 8.8054 8.8054 8.9654 8.9654 9.0866 9.0866 9.9205 9.9205 10.3958 10.3958 10.9219 10.9219 11.7125 11.7125 12.1433 12.1433 12.3028 12.3028 14.0405 14.0405 k = 0.3766 0.4974 0.2890 ( 2856 PWs) bands (ev): -16.9423 -16.9423 -3.7155 -3.7155 -2.2327 -2.2327 -1.5879 -1.5879 -0.4047 -0.4047 0.4832 0.4832 5.7813 5.7813 6.1009 6.1009 6.7209 6.7209 6.8079 6.8079 7.0420 7.0420 7.2542 7.2542 7.7210 7.7210 8.6308 8.6308 8.7820 8.7820 8.9415 8.9415 9.0568 9.0568 9.8881 9.8881 10.4330 10.4330 10.9671 10.9671 11.6969 11.6969 12.1514 12.1514 12.2940 12.2940 14.0544 14.0546 k = 0.3704 0.5105 0.3034 ( 2848 PWs) bands (ev): -16.9397 -16.9397 -3.7209 -3.7209 -2.2303 -2.2303 -1.5921 -1.5921 -0.4038 -0.4038 0.4949 0.4949 5.7470 5.7470 6.0804 6.0804 6.7249 6.7249 6.8138 6.8138 7.0245 7.0245 7.2709 7.2709 7.7444 7.7444 8.6243 8.6243 8.7586 8.7586 8.9196 8.9196 9.0271 9.0271 9.8545 9.8545 10.4695 10.4695 11.0105 11.0105 11.6848 11.6848 12.1512 12.1512 12.2828 12.2828 13.9925 13.9925 k = 0.3643 0.5236 0.3179 ( 2844 PWs) bands (ev): -16.9370 -16.9370 -3.7268 -3.7268 -2.2280 -2.2280 -1.5942 -1.5942 -0.4026 -0.4026 0.5044 0.5044 5.7100 5.7100 6.0615 6.0615 6.7292 6.7292 6.8248 6.8248 7.0070 7.0070 7.2861 7.2861 7.7686 7.7686 8.6167 8.6167 8.7354 8.7354 8.8993 8.8993 8.9973 8.9973 9.8197 9.8197 10.5051 10.5051 11.0509 11.0509 11.6761 11.6761 12.1443 12.1443 12.2693 12.2693 13.9290 13.9290 k = 0.3581 0.5366 0.3323 ( 2848 PWs) bands (ev): -16.9344 -16.9344 -3.7333 -3.7333 -2.2257 -2.2257 -1.5942 -1.5942 -0.4011 -0.4011 0.5116 0.5116 5.6713 5.6713 6.0441 6.0441 6.7338 6.7338 6.8402 6.8402 6.9896 6.9896 7.2996 7.2996 7.7936 7.7936 8.6080 8.6080 8.7123 8.7123 8.8806 8.8806 8.9675 8.9675 9.7840 9.7840 10.5398 10.5398 11.0870 11.0870 11.6706 11.6706 12.1330 12.1330 12.2531 12.2531 13.8687 13.8687 k = 0.3519 0.5497 0.3468 ( 2852 PWs) bands (ev): -16.9318 -16.9318 -3.7402 -3.7402 -2.2235 -2.2235 -1.5923 -1.5923 -0.3990 -0.3990 0.5164 0.5164 5.6319 5.6319 6.0283 6.0283 6.7387 6.7387 6.8591 6.8591 6.9723 6.9723 7.3114 7.3114 7.8195 7.8195 8.5982 8.5982 8.6895 8.6895 8.8633 8.8633 8.9380 8.9380 9.7475 9.7475 10.5736 10.5736 11.1172 11.1172 11.6682 11.6682 12.1203 12.1203 12.2342 12.2342 13.8124 13.8124 k = 0.3457 0.5628 0.3612 ( 2852 PWs) bands (ev): -16.9292 -16.9292 -3.7475 -3.7475 -2.2214 -2.2214 -1.5885 -1.5885 -0.3964 -0.3964 0.5185 0.5185 5.5927 5.5927 6.0143 6.0143 6.7438 6.7438 6.8810 6.8810 6.9554 6.9554 7.3215 7.3215 7.8462 7.8462 8.5874 8.5874 8.6672 8.6672 8.8469 8.8469 8.9091 8.9091 9.7107 9.7107 10.6064 10.6064 11.1395 11.1395 11.6685 11.6685 12.1097 12.1097 12.2124 12.2124 13.7607 13.7607 k = 0.3396 0.5758 0.3757 ( 2866 PWs) bands (ev): -16.9268 -16.9268 -3.7551 -3.7551 -2.2193 -2.2193 -1.5829 -1.5829 -0.3933 -0.3933 0.5179 0.5179 5.5546 5.5546 6.0019 6.0019 6.7490 6.7490 6.9045 6.9045 6.9394 6.9394 7.3296 7.3296 7.8735 7.8735 8.5755 8.5755 8.6453 8.6453 8.8307 8.8307 8.8818 8.8818 9.6734 9.6734 10.6382 10.6382 11.1522 11.1522 11.6712 11.6712 12.1043 12.1043 12.1878 12.1878 13.7136 13.7136 k = 0.3334 0.5889 0.3901 ( 2870 PWs) bands (ev): -16.9244 -16.9244 -3.7629 -3.7629 -2.2174 -2.2174 -1.5757 -1.5757 -0.3894 -0.3894 0.5143 0.5143 5.5182 5.5182 5.9914 5.9914 6.7545 6.7545 6.9175 6.9175 6.9359 6.9359 7.3359 7.3359 7.9015 7.9015 8.5626 8.5626 8.6244 8.6244 8.8129 8.8129 8.8579 8.8579 9.6361 9.6361 10.6691 10.6691 11.1539 11.1539 11.6762 11.6762 12.1064 12.1064 12.1609 12.1609 13.6713 13.6713 k = 0.3272 0.6020 0.4046 ( 2874 PWs) bands (ev): -16.9221 -16.9221 -3.7708 -3.7708 -2.2155 -2.2155 -1.5671 -1.5671 -0.3846 -0.3846 0.5078 0.5078 5.4842 5.4842 5.9827 5.9827 6.7602 6.7602 6.9041 6.9041 6.9604 6.9604 7.3403 7.3403 7.9301 7.9301 8.5486 8.5486 8.6045 8.6045 8.7912 8.7912 8.8398 8.8398 9.5989 9.5989 10.6989 10.6989 11.1441 11.1441 11.6832 11.6832 12.1112 12.1112 12.1383 12.1383 13.6340 13.6340 k = 0.3211 0.6150 0.4190 ( 2866 PWs) bands (ev): -16.9200 -16.9200 -3.7787 -3.7787 -2.2137 -2.2137 -1.5574 -1.5574 -0.3789 -0.3789 0.4982 0.4982 5.4530 5.4530 5.9759 5.9759 6.7661 6.7661 6.8888 6.8888 6.9877 6.9877 7.3427 7.3427 7.9595 7.9595 8.5337 8.5337 8.5857 8.5857 8.7652 8.7652 8.8281 8.8281 9.5619 9.5619 10.7279 10.7279 11.1233 11.1233 11.6919 11.6919 12.0882 12.0882 12.1510 12.1510 13.6017 13.6017 k = 0.3149 0.6281 0.4335 ( 2862 PWs) bands (ev): -16.9179 -16.9179 -3.7864 -3.7864 -2.2119 -2.2119 -1.5467 -1.5467 -0.3722 -0.3722 0.4855 0.4855 5.4252 5.4252 5.9710 5.9710 6.7724 6.7724 6.8737 6.8737 7.0153 7.0153 7.3431 7.3431 7.9894 7.9894 8.5177 8.5177 8.5682 8.5682 8.7366 8.7366 8.8210 8.8210 9.5252 9.5252 10.7559 10.7559 11.0928 11.0928 11.7022 11.7022 12.0521 12.0521 12.1842 12.1842 13.5746 13.5746 k = 0.3087 0.6412 0.4479 ( 2870 PWs) bands (ev): -16.9160 -16.9160 -3.7938 -3.7938 -2.2103 -2.2103 -1.5353 -1.5353 -0.3642 -0.3642 0.4697 0.4697 5.4010 5.4010 5.9679 5.9679 6.7788 6.7788 6.8591 6.8591 7.0424 7.0424 7.3414 7.3414 8.0197 8.0197 8.5007 8.5007 8.5522 8.5522 8.7068 8.7068 8.8172 8.8172 9.4890 9.4890 10.7829 10.7829 11.0546 11.0546 11.7137 11.7137 12.0117 12.0117 12.2276 12.2276 13.5526 13.5526 k = 0.3026 0.6542 0.4624 ( 2870 PWs) bands (ev): -16.9143 -16.9143 -3.8009 -3.8009 -2.2087 -2.2087 -1.5235 -1.5235 -0.3548 -0.3548 0.4507 0.4507 5.3807 5.3807 5.9666 5.9666 6.7853 6.7853 6.8450 6.8450 7.0684 7.0684 7.3378 7.3378 8.0503 8.0503 8.4831 8.4831 8.5378 8.5378 8.6764 8.6764 8.8163 8.8163 9.4534 9.4534 10.8091 10.8091 11.0109 11.0109 11.7264 11.7264 11.9682 11.9682 12.2791 12.2791 13.5358 13.5358 k = 0.2964 0.6673 0.4768 ( 2866 PWs) bands (ev): -16.9127 -16.9127 -3.8075 -3.8075 -2.2071 -2.2071 -1.5115 -1.5115 -0.3440 -0.3440 0.4286 0.4286 5.3645 5.3645 5.9673 5.9673 6.7921 6.7921 6.8315 6.8315 7.0929 7.0929 7.3323 7.3323 8.0814 8.0814 8.4650 8.4650 8.5252 8.5252 8.6460 8.6460 8.8180 8.8180 9.4185 9.4185 10.8340 10.8340 10.9640 10.9640 11.7398 11.7398 11.9220 11.9220 12.3371 12.3371 13.5241 13.5241 k = 0.2902 0.6803 0.4913 ( 2866 PWs) bands (ev): -16.9113 -16.9113 -3.8135 -3.8135 -2.2057 -2.2057 -1.4997 -1.4997 -0.3314 -0.3314 0.4034 0.4034 5.3525 5.3525 5.9698 5.9698 6.7991 6.7991 6.8187 6.8187 7.1153 7.1153 7.3249 7.3249 8.1127 8.1127 8.4467 8.4467 8.5144 8.5144 8.6156 8.6156 8.8219 8.8219 9.3845 9.3845 10.8547 10.8547 10.9183 10.9183 11.7536 11.7536 11.8736 11.8736 12.4003 12.4003 13.5176 13.5176 k = 0.2840 0.6934 0.5057 ( 2864 PWs) bands (ev): -16.9101 -16.9101 -3.8188 -3.8188 -2.2042 -2.2042 -1.4882 -1.4882 -0.3172 -0.3172 0.3753 0.3753 5.3449 5.3449 5.9741 5.9741 6.8063 6.8063 6.8065 6.8065 7.1349 7.1349 7.3158 7.3158 8.1443 8.1443 8.4286 8.4286 8.5054 8.5054 8.5855 8.5855 8.8281 8.8281 9.3514 9.3514 10.8458 10.8458 10.9008 10.9008 11.7661 11.7661 11.8248 11.8248 12.4674 12.4674 13.5162 13.5162 k = 0.2779 0.7065 0.5202 ( 2862 PWs) bands (ev): -16.9091 -16.9091 -3.8234 -3.8234 -2.2028 -2.2028 -1.4773 -1.4773 -0.3010 -0.3010 0.3444 0.3444 5.3415 5.3415 5.9802 5.9802 6.7949 6.7949 6.8137 6.8137 7.1513 7.1513 7.3052 7.3052 8.1761 8.1761 8.4108 8.4108 8.4985 8.4985 8.5560 8.5560 8.8364 8.8364 9.3193 9.3193 10.8008 10.8008 10.9193 10.9193 11.7569 11.7569 11.7961 11.7961 12.5376 12.5376 13.5197 13.5197 k = 0.2779 0.7065 0.5202 ( 2862 PWs) bands (ev): -16.9091 -16.9091 -3.8234 -3.8234 -2.2028 -2.2028 -1.4773 -1.4773 -0.3010 -0.3010 0.3444 0.3444 5.3415 5.3415 5.9802 5.9802 6.7949 6.7949 6.8137 6.8137 7.1513 7.1513 7.3052 7.3052 8.1761 8.1761 8.4108 8.4108 8.4985 8.4985 8.5560 8.5560 8.8364 8.8364 9.3193 9.3193 10.8008 10.8008 10.9193 10.9193 11.7569 11.7569 11.7961 11.7961 12.5376 12.5376 13.5197 13.5197 k = 0.2594 0.7025 0.5245 ( 2861 PWs) bands (ev): -16.9089 -16.9089 -3.8246 -3.8246 -2.2024 -2.2024 -1.4739 -1.4739 -0.2959 -0.2959 0.3342 0.3342 5.3421 5.3421 5.9819 5.9819 6.7909 6.7909 6.8166 6.8166 7.1555 7.1555 7.3014 7.3014 8.1857 8.1857 8.4055 8.4055 8.4967 8.4967 8.5474 8.5474 8.8398 8.8398 9.3085 9.3085 10.7891 10.7891 10.9263 10.9263 11.7423 11.7423 11.7903 11.7903 12.5670 12.5670 13.5213 13.5213 k = 0.2408 0.6986 0.5289 ( 2859 PWs) bands (ev): -16.9086 -16.9086 -3.8258 -3.8258 -2.2018 -2.2018 -1.4703 -1.4703 -0.2908 -0.2908 0.3233 0.3233 5.3447 5.3447 5.9828 5.9828 6.7864 6.7864 6.8202 6.8202 7.1594 7.1594 7.2969 7.2969 8.1956 8.1956 8.4005 8.4005 8.4945 8.4945 8.5391 8.5391 8.8443 8.8443 9.2953 9.2953 10.7833 10.7833 10.9337 10.9337 11.7242 11.7242 11.7723 11.7723 12.6097 12.6097 13.5228 13.5228 k = 0.2223 0.6947 0.5332 ( 2861 PWs) bands (ev): -16.9084 -16.9084 -3.8269 -3.8269 -2.2012 -2.2012 -1.4665 -1.4665 -0.2859 -0.2859 0.3119 0.3119 5.3489 5.3489 5.9828 5.9828 6.7818 6.7818 6.8240 6.8240 7.1630 7.1630 7.2918 7.2918 8.2056 8.2056 8.3956 8.3956 8.4918 8.4918 8.5314 8.5314 8.8499 8.8499 9.2798 9.2798 10.7836 10.7836 10.9411 10.9411 11.7037 11.7037 11.7452 11.7452 12.6616 12.6616 13.5247 13.5247 k = 0.2038 0.6907 0.5376 ( 2862 PWs) bands (ev): -16.9082 -16.9082 -3.8279 -3.8279 -2.2005 -2.2005 -1.4625 -1.4625 -0.2812 -0.2812 0.3002 0.3002 5.3546 5.3546 5.9819 5.9819 6.7773 6.7773 6.8276 6.8276 7.1664 7.1664 7.2864 7.2864 8.2157 8.2157 8.3909 8.3909 8.4883 8.4883 8.5247 8.5247 8.8566 8.8566 9.2623 9.2623 10.7895 10.7895 10.9486 10.9486 11.6788 11.6788 11.7144 11.7144 12.7186 12.7186 13.5276 13.5276 k = 0.1853 0.6868 0.5419 ( 2856 PWs) bands (ev): -16.9080 -16.9080 -3.8288 -3.8288 -2.1999 -2.1999 -1.4584 -1.4584 -0.2768 -0.2768 0.2885 0.2885 5.3614 5.3614 5.9801 5.9801 6.7732 6.7732 6.8311 6.8311 7.1695 7.1695 7.2807 7.2807 8.2259 8.2259 8.3865 8.3865 8.4837 8.4837 8.5194 8.5194 8.8646 8.8646 9.2432 9.2432 10.8006 10.8006 10.9559 10.9559 11.6451 11.6451 11.6874 11.6874 12.7772 12.7772 13.5322 13.5322 k = 0.1667 0.6829 0.5463 ( 2858 PWs) bands (ev): -16.9078 -16.9078 -3.8296 -3.8296 -2.1992 -2.1992 -1.4544 -1.4544 -0.2726 -0.2726 0.2771 0.2771 5.3692 5.3692 5.9776 5.9776 6.7693 6.7693 6.8344 6.8344 7.1725 7.1725 7.2748 7.2748 8.2361 8.2361 8.3824 8.3824 8.4777 8.4777 8.5155 8.5155 8.8736 8.8736 9.2227 9.2227 10.8167 10.8167 10.9630 10.9630 11.6030 11.6030 11.6661 11.6661 12.8345 12.8345 13.5392 13.5392 k = 0.1482 0.6789 0.5506 ( 2859 PWs) bands (ev): -16.9077 -16.9077 -3.8304 -3.8304 -2.1985 -2.1985 -1.4504 -1.4504 -0.2689 -0.2689 0.2661 0.2661 5.3775 5.3775 5.9745 5.9745 6.7658 6.7658 6.8374 6.8374 7.1753 7.1753 7.2689 7.2689 8.2462 8.2462 8.3785 8.3785 8.4707 8.4707 8.5128 8.5128 8.8838 8.8838 9.2012 9.2012 10.8370 10.8370 10.9699 10.9699 11.5565 11.5565 11.6482 11.6482 12.8880 12.8880 13.5493 13.5493 k = 0.1297 0.6750 0.5550 ( 2866 PWs) bands (ev): -16.9075 -16.9075 -3.8311 -3.8311 -2.1979 -2.1979 -1.4466 -1.4466 -0.2655 -0.2655 0.2559 0.2559 5.3860 5.3860 5.9709 5.9709 6.7626 6.7626 6.8401 6.8401 7.1780 7.1780 7.2630 7.2630 8.2562 8.2562 8.3748 8.3748 8.4630 8.4630 8.5111 8.5111 8.8951 8.8951 9.1792 9.1792 10.8609 10.8609 10.9767 10.9767 11.5080 11.5080 11.6324 11.6324 12.9360 12.9360 13.5626 13.5626 k = 0.1112 0.6711 0.5593 ( 2868 PWs) bands (ev): -16.9074 -16.9074 -3.8317 -3.8317 -2.1973 -2.1973 -1.4431 -1.4431 -0.2625 -0.2625 0.2465 0.2465 5.3944 5.3944 5.9671 5.9671 6.7598 6.7598 6.8426 6.8426 7.1806 7.1806 7.2575 7.2575 8.2660 8.2660 8.3714 8.3714 8.4553 8.4553 8.5100 8.5100 8.9074 8.9074 9.1569 9.1569 10.8876 10.8876 10.9835 10.9835 11.4589 11.4589 11.6186 11.6186 12.9771 12.9771 13.5789 13.5789 k = 0.0926 0.6671 0.5637 ( 2866 PWs) bands (ev): -16.9073 -16.9073 -3.8322 -3.8322 -2.1967 -2.1967 -1.4400 -1.4400 -0.2600 -0.2600 0.2383 0.2383 5.4023 5.4023 5.9633 5.9633 6.7574 6.7574 6.8446 6.8446 7.1831 7.1831 7.2523 7.2523 8.2753 8.2753 8.3683 8.3683 8.4477 8.4477 8.5094 8.5094 8.9207 8.9207 9.1348 9.1348 10.9157 10.9157 10.9911 10.9911 11.4101 11.4101 11.6067 11.6067 13.0109 13.0109 13.5973 13.5973 k = 0.0741 0.6632 0.5680 ( 2868 PWs) bands (ev): -16.9072 -16.9072 -3.8326 -3.8326 -2.1963 -2.1963 -1.4373 -1.4373 -0.2579 -0.2579 0.2313 0.2313 5.4093 5.4093 5.9596 5.9596 6.7555 6.7555 6.8464 6.8464 7.1854 7.1854 7.2476 7.2476 8.2839 8.2839 8.3654 8.3654 8.4407 8.4407 8.5090 8.5090 8.9346 8.9346 9.1133 9.1133 10.9424 10.9424 11.0014 11.0014 11.3624 11.3624 11.5968 11.5968 13.0373 13.0373 13.6163 13.6163 k = 0.0556 0.6593 0.5724 ( 2870 PWs) bands (ev): -16.9072 -16.9072 -3.8329 -3.8329 -2.1959 -2.1959 -1.4351 -1.4351 -0.2562 -0.2562 0.2257 0.2257 5.4153 5.4153 5.9565 5.9565 6.7539 6.7539 6.8477 6.8477 7.1874 7.1874 7.2436 7.2436 8.2914 8.2914 8.3628 8.3628 8.4346 8.4346 8.5088 8.5088 8.9488 8.9488 9.0930 9.0930 10.9628 10.9628 11.0183 11.0183 11.3171 11.3171 11.5890 11.5890 13.0568 13.0568 13.6341 13.6341 k = 0.0371 0.6553 0.5767 ( 2865 PWs) bands (ev): -16.9071 -16.9071 -3.8332 -3.8332 -2.1957 -2.1957 -1.4335 -1.4335 -0.2551 -0.2551 0.2217 0.2217 5.4197 5.4197 5.9541 5.9541 6.7529 6.7529 6.8487 6.8487 7.1891 7.1891 7.2405 7.2405 8.2975 8.2975 8.3607 8.3607 8.4299 8.4299 8.5087 8.5087 8.9624 8.9624 9.0751 9.0751 10.9740 10.9740 11.0422 11.0422 11.2762 11.2762 11.5834 11.5834 13.0700 13.0700 13.6486 13.6486 k = 0.0185 0.6514 0.5811 ( 2857 PWs) bands (ev): -16.9071 -16.9071 -3.8333 -3.8333 -2.1955 -2.1955 -1.4326 -1.4326 -0.2544 -0.2544 0.2192 0.2192 5.4225 5.4225 5.9525 5.9525 6.7522 6.7522 6.8493 6.8493 7.1903 7.1903 7.2386 7.2386 8.3016 8.3016 8.3592 8.3592 8.4270 8.4270 8.5087 8.5087 8.9734 8.9734 9.0615 9.0615 10.9791 10.9791 11.0655 11.0655 11.2444 11.2444 11.5800 11.5800 13.0777 13.0777 13.6581 13.6581 k = 0.0000 0.6475 0.5855 ( 2858 PWs) bands (ev): -16.9071 -16.9071 -3.8334 -3.8334 -2.1955 -2.1955 -1.4322 -1.4322 -0.2541 -0.2541 0.2184 0.2184 5.4234 5.4234 5.9520 5.9520 6.7520 6.7520 6.8495 6.8495 7.1906 7.1906 7.2379 7.2379 8.3030 8.3030 8.3587 8.3587 8.4260 8.4260 8.5087 8.5087 8.9779 8.9779 9.0561 9.0561 10.9805 10.9805 11.0760 11.0760 11.2314 11.2314 11.5788 11.5788 13.0802 13.0802 13.6614 13.6614 k = 0.0000 0.6475 0.5855 ( 2858 PWs) bands (ev): -16.9071 -16.9071 -3.8334 -3.8334 -2.1955 -2.1955 -1.4322 -1.4322 -0.2541 -0.2541 0.2184 0.2184 5.4234 5.4234 5.9520 5.9520 6.7520 6.7520 6.8495 6.8495 7.1906 7.1906 7.2379 7.2379 8.3030 8.3030 8.3587 8.3587 8.4260 8.4260 8.5087 8.5087 8.9779 8.9779 9.0561 9.0561 10.9805 10.9805 11.0760 11.0760 11.2314 11.2314 11.5788 11.5788 13.0802 13.0802 13.6614 13.6614 k = 0.0063 0.6342 0.6001 ( 2862 PWs) bands (ev): -16.9070 -16.9070 -3.8333 -3.8333 -2.1952 -2.1952 -1.4332 -1.4332 -0.2533 -0.2533 0.2183 0.2183 5.4234 5.4234 5.9481 5.9481 6.7549 6.7549 6.8490 6.8490 7.1915 7.1915 7.2375 7.2375 8.3018 8.3018 8.3540 8.3540 8.4311 8.4311 8.5099 8.5099 8.9767 8.9767 9.0563 9.0563 10.9757 10.9757 11.0758 11.0758 11.2295 11.2295 11.5676 11.5676 13.0860 13.0860 13.6714 13.6714 k = 0.0125 0.6210 0.6147 ( 2866 PWs) bands (ev): -16.9067 -16.9067 -3.8330 -3.8330 -2.1943 -2.1943 -1.4359 -1.4359 -0.2509 -0.2509 0.2183 0.2183 5.4234 5.4234 5.9367 5.9367 6.7633 6.7633 6.8478 6.8478 7.1942 7.1942 7.2363 7.2363 8.2980 8.2980 8.3432 8.3432 8.4434 8.4434 8.5135 8.5135 8.9732 8.9732 9.0569 9.0569 10.9612 10.9612 11.0756 11.0756 11.2234 11.2234 11.5353 11.5353 13.1025 13.1025 13.7015 13.7015 k = 0.0187 0.6077 0.6294 ( 2866 PWs) bands (ev): -16.9062 -16.9062 -3.8326 -3.8326 -2.1929 -2.1929 -1.4404 -1.4404 -0.2468 -0.2468 0.2182 0.2182 5.4232 5.4232 5.9182 5.9182 6.7768 6.7768 6.8458 6.8458 7.1985 7.1985 7.2347 7.2347 8.2913 8.2913 8.3309 8.3309 8.4588 8.4588 8.5194 8.5194 8.9675 8.9675 9.0579 9.0579 10.9373 10.9373 11.0762 11.0762 11.2123 11.2123 11.4848 11.4848 13.1268 13.1268 13.7515 13.7515 k = 0.0250 0.5945 0.6440 ( 2870 PWs) bands (ev): -16.9055 -16.9055 -3.8320 -3.8320 -2.1910 -2.1910 -1.4466 -1.4466 -0.2412 -0.2412 0.2181 0.2181 5.4229 5.4229 5.8935 5.8935 6.7944 6.7944 6.8433 6.8433 7.2042 7.2042 7.2328 7.2328 8.2810 8.2810 8.3200 8.3200 8.4751 8.4751 8.5273 8.5273 8.9595 8.9595 9.0592 9.0592 10.9051 10.9051 11.0778 11.0778 11.1955 11.1955 11.4200 11.4200 13.1560 13.1560 13.8203 13.8203 k = 0.0312 0.5813 0.6586 ( 2868 PWs) bands (ev): -16.9046 -16.9046 -3.8312 -3.8312 -2.1885 -2.1885 -1.4545 -1.4545 -0.2340 -0.2340 0.2179 0.2179 5.4221 5.4221 5.8634 5.8634 6.8151 6.8151 6.8407 6.8407 7.2100 7.2100 7.2316 7.2316 8.2676 8.2676 8.3111 8.3111 8.4915 8.4915 8.5373 8.5373 8.9495 8.9495 9.0609 9.0609 10.8658 10.8658 11.0800 11.0800 11.1722 11.1722 11.3453 11.3453 13.1878 13.1878 13.9063 13.9063 k = 0.0375 0.5680 0.6733 ( 2868 PWs) bands (ev): -16.9036 -16.9036 -3.8304 -3.8304 -2.1856 -2.1856 -1.4639 -1.4639 -0.2252 -0.2252 0.2177 0.2177 5.4209 5.4209 5.8289 5.8289 6.8333 6.8333 6.8426 6.8426 7.2136 7.2136 7.2339 7.2339 8.2522 8.2522 8.3038 8.3038 8.5072 8.5072 8.5490 8.5490 8.9375 8.9375 9.0628 9.0628 10.8209 10.8209 11.0816 11.0816 11.1421 11.1421 11.2648 11.2648 13.2214 13.2214 14.0064 14.0064 k = 0.0437 0.5548 0.6879 ( 2868 PWs) bands (ev): -16.9024 -16.9024 -3.8294 -3.8294 -2.1822 -2.1822 -1.4746 -1.4746 -0.2149 -0.2149 0.2174 0.2174 5.4188 5.4188 5.7907 5.7907 6.8327 6.8327 6.8649 6.8649 7.2129 7.2129 7.2416 7.2416 8.2359 8.2359 8.2972 8.2972 8.5221 8.5221 8.5622 8.5622 8.9238 8.9238 9.0649 9.0649 10.7718 10.7718 11.0775 11.0775 11.1070 11.1070 11.1843 11.1843 13.2566 13.2566 14.1174 14.1174 k = 0.0500 0.5416 0.7025 ( 2868 PWs) bands (ev): -16.9010 -16.9010 -3.8284 -3.8284 -2.1783 -2.1783 -1.4866 -1.4866 -0.2032 -0.2032 0.2170 0.2170 5.4158 5.4158 5.7496 5.7496 6.8300 6.8300 6.8901 6.8901 7.2099 7.2099 7.2527 7.2527 8.2194 8.2194 8.2912 8.2912 8.5361 8.5361 8.5763 8.5763 8.9086 8.9086 9.0671 9.0671 10.7193 10.7193 11.0374 11.0374 11.0848 11.0848 11.1184 11.1184 13.2939 13.2939 14.2354 14.2354 k = 0.0563 0.5283 0.7172 ( 2866 PWs) bands (ev): -16.8994 -16.8994 -3.8272 -3.8272 -2.1740 -2.1740 -1.4997 -1.4997 -0.1900 -0.1900 0.2165 0.2165 5.4116 5.4116 5.7062 5.7062 6.8277 6.8277 6.9154 6.9154 7.2064 7.2064 7.2658 7.2658 8.2031 8.2031 8.2856 8.2856 8.5493 8.5493 8.5910 8.5910 8.8922 8.8922 9.0694 9.0694 10.6644 10.6644 10.9648 10.9648 11.0408 11.0408 11.0999 11.0999 13.3342 13.3342 14.3560 14.3560 k = 0.0625 0.5151 0.7318 ( 2864 PWs) bands (ev): -16.8977 -16.8977 -3.8261 -3.8261 -2.1694 -2.1694 -1.5137 -1.5137 -0.1754 -0.1754 0.2159 0.2159 5.4057 5.4057 5.6611 5.6611 6.8262 6.8262 6.9397 6.9397 7.2032 7.2032 7.2802 7.2802 8.1874 8.1874 8.2801 8.2801 8.5615 8.5615 8.6059 8.6059 8.8747 8.8747 9.0716 9.0716 10.6076 10.6076 10.8815 10.8815 10.9874 10.9874 11.0960 11.0960 13.3782 13.3782 14.4741 14.4741 k = 0.0688 0.5019 0.7465 ( 2858 PWs) bands (ev): -16.8959 -16.8959 -3.8250 -3.8250 -2.1646 -2.1646 -1.5283 -1.5283 -0.1595 -0.1595 0.2152 0.2152 5.3982 5.3982 5.6147 5.6147 6.8256 6.8256 6.9623 6.9623 7.2011 7.2011 7.2956 7.2956 8.1724 8.1724 8.2750 8.2750 8.5726 8.5726 8.6205 8.6205 8.8567 8.8567 9.0738 9.0738 10.5496 10.5496 10.7964 10.7964 10.9326 10.9326 11.0913 11.0913 13.4265 13.4265 14.5813 14.5814 k = 0.0750 0.4886 0.7611 ( 2860 PWs) bands (ev): -16.8939 -16.8939 -3.8239 -3.8239 -2.1594 -2.1594 -1.5434 -1.5434 -0.1424 -0.1424 0.2143 0.2143 5.3886 5.3886 5.5675 5.5675 6.8263 6.8263 6.9822 6.9822 7.2005 7.2005 7.3117 7.3117 8.1582 8.1582 8.2701 8.2701 8.5824 8.5824 8.6346 8.6346 8.8387 8.8387 9.0758 9.0758 10.4908 10.4908 10.7126 10.7126 10.8761 10.8761 11.0837 11.0837 13.4800 13.4800 14.6470 14.6470 k = 0.0813 0.4754 0.7757 ( 2860 PWs) bands (ev): -16.8918 -16.8918 -3.8229 -3.8229 -2.1542 -2.1542 -1.5588 -1.5588 -0.1241 -0.1241 0.2132 0.2132 5.3767 5.3767 5.5199 5.5199 6.8285 6.8285 6.9988 6.9988 7.2023 7.2023 7.3285 7.3285 8.1452 8.1452 8.2655 8.2655 8.5904 8.5904 8.6481 8.6481 8.8213 8.8213 9.0776 9.0776 10.4315 10.4315 10.6316 10.6316 10.8183 10.8183 11.0722 11.0722 13.5391 13.5391 14.6646 14.6646 k = 0.0875 0.4622 0.7904 ( 2864 PWs) bands (ev): -16.8896 -16.8896 -3.8220 -3.8220 -2.1488 -2.1488 -1.5743 -1.5743 -0.1047 -0.1047 0.2120 0.2120 5.3624 5.3624 5.4722 5.4722 6.8323 6.8323 7.0113 7.0113 7.2067 7.2067 7.3456 7.3456 8.1331 8.1331 8.2611 8.2611 8.5960 8.5960 8.6608 8.6608 8.8051 8.8051 9.0792 9.0792 10.3719 10.3719 10.5542 10.5542 10.7599 10.7599 11.0564 11.0564 13.6043 13.6043 14.6644 14.6644 k = 0.0938 0.4489 0.8050 ( 2860 PWs) bands (ev): -16.8873 -16.8873 -3.8213 -3.8213 -2.1435 -2.1435 -1.5896 -1.5896 -0.0842 -0.0842 0.2105 0.2105 5.3454 5.3454 5.4247 5.4247 6.8379 6.8379 7.0197 7.0197 7.2140 7.2140 7.3630 7.3630 8.1225 8.1225 8.2569 8.2569 8.5985 8.5985 8.6726 8.6726 8.7913 8.7913 9.0805 9.0805 10.3125 10.3125 10.4808 10.4808 10.7014 10.7014 11.0356 11.0356 13.6759 13.6759 14.6561 14.6561 k = 0.1000 0.4357 0.8196 ( 2858 PWs) bands (ev): -16.8849 -16.8849 -3.8207 -3.8207 -2.1382 -2.1382 -1.6045 -1.6045 -0.0628 -0.0628 0.2089 0.2089 5.3254 5.3254 5.3781 5.3781 6.8453 6.8453 7.0242 7.0242 7.2237 7.2237 7.3805 7.3805 8.1132 8.1132 8.2531 8.2531 8.5971 8.5971 8.6837 8.6837 8.7807 8.7807 9.0816 9.0816 10.2533 10.2533 10.4117 10.4117 10.6434 10.6434 11.0096 11.0096 13.7540 13.7540 14.6449 14.6449 k = 0.1062 0.4225 0.8343 ( 2860 PWs) bands (ev): -16.8825 -16.8825 -3.8203 -3.8203 -2.1331 -2.1331 -1.6189 -1.6189 -0.0406 -0.0406 0.2070 0.2070 5.3014 5.3014 5.3335 5.3335 6.8544 6.8544 7.0255 7.0255 7.2350 7.2350 7.3979 7.3979 8.1053 8.1053 8.2495 8.2495 8.5912 8.5912 8.6939 8.6939 8.7737 8.7737 9.0824 9.0824 10.1947 10.1947 10.3470 10.3470 10.5866 10.5866 10.9783 10.9783 13.8386 13.8386 14.6333 14.6333 k = 0.1125 0.4092 0.8489 ( 2858 PWs) bands (ev): -16.8800 -16.8800 -3.8201 -3.8201 -2.1283 -2.1283 -1.6325 -1.6325 -0.0177 -0.0177 0.2048 0.2048 5.2706 5.2706 5.2941 5.2941 6.8653 6.8653 7.0244 7.0244 7.2471 7.2471 7.4153 7.4153 8.0991 8.0991 8.2461 8.2461 8.5811 8.5811 8.7036 8.7036 8.7705 8.7705 9.0829 9.0829 10.1369 10.1369 10.2867 10.2867 10.5313 10.5313 10.9415 10.9415 13.9296 13.9296 14.6227 14.6227 k = 0.1187 0.3960 0.8635 ( 2856 PWs) bands (ev): -16.8775 -16.8775 -3.8202 -3.8202 -2.1238 -2.1238 -1.6451 -1.6451 0.0059 0.0059 0.2024 0.2024 5.2314 5.2314 5.2618 5.2618 6.8777 6.8777 7.0218 7.0218 7.2591 7.2591 7.4324 7.4324 8.0944 8.0944 8.2430 8.2430 8.5673 8.5673 8.7126 8.7126 8.7706 8.7706 9.0831 9.0831 10.0802 10.0802 10.2307 10.2307 10.4781 10.4781 10.8995 10.8995 14.0264 14.0264 14.6140 14.6140 k = 0.1250 0.3828 0.8782 ( 2858 PWs) bands (ev): -16.8750 -16.8750 -3.8205 -3.8205 -2.1198 -2.1198 -1.6566 -1.6566 0.0299 0.0299 0.1997 0.1997 5.1893 5.1893 5.2314 5.2314 6.8916 6.8916 7.0182 7.0182 7.2703 7.2703 7.4492 7.4492 8.0914 8.0914 8.2402 8.2402 8.5508 8.5508 8.7213 8.7213 8.7730 8.7730 9.0831 9.0831 10.0247 10.0247 10.1789 10.1789 10.4273 10.4273 10.8526 10.8526 14.1283 14.1283 14.6080 14.6080 k = 0.1313 0.3695 0.8928 ( 2850 PWs) bands (ev): -16.8724 -16.8724 -3.8210 -3.8210 -2.1163 -2.1163 -1.6669 -1.6669 0.0543 0.0543 0.1968 0.1968 5.1474 5.1474 5.2002 5.2002 6.9066 6.9066 7.0142 7.0142 7.2803 7.2803 7.4656 7.4656 8.0902 8.0902 8.2376 8.2376 8.5325 8.5325 8.7296 8.7296 8.7773 8.7773 9.0829 9.0829 9.9706 9.9706 10.1309 10.1309 10.3792 10.3792 10.8010 10.8010 14.2341 14.2341 14.6054 14.6054 k = 0.1375 0.3563 0.9074 ( 2846 PWs) bands (ev): -16.8699 -16.8699 -3.8218 -3.8218 -2.1133 -2.1133 -1.6758 -1.6758 0.0789 0.0789 0.1936 0.1936 5.1067 5.1067 5.1679 5.1679 6.9225 6.9225 7.0101 7.0101 7.2885 7.2885 7.4817 7.4817 8.0908 8.0908 8.2353 8.2353 8.5133 8.5133 8.7377 8.7377 8.7829 8.7829 9.0825 9.0825 9.9180 9.9180 10.0866 10.0866 10.3340 10.3340 10.7455 10.7455 14.3413 14.3413 14.6076 14.6076 k = 0.1437 0.3431 0.9221 ( 2846 PWs) bands (ev): -16.8674 -16.8674 -3.8228 -3.8228 -2.1109 -2.1109 -1.6833 -1.6833 0.1035 0.1035 0.1902 0.1902 5.0673 5.0673 5.1345 5.1345 6.9390 6.9390 7.0064 7.0064 7.2947 7.2947 7.4973 7.4973 8.0931 8.0931 8.2331 8.2331 8.4937 8.4937 8.7457 8.7457 8.7894 8.7894 9.0821 9.0821 9.8669 9.8669 10.0456 10.0456 10.2918 10.2918 10.6864 10.6864 14.4439 14.4439 14.6185 14.6185 k = 0.1500 0.3298 0.9367 ( 2850 PWs) bands (ev): -16.8650 -16.8650 -3.8241 -3.8241 -2.1092 -2.1092 -1.6894 -1.6894 0.1280 0.1280 0.1866 0.1866 5.0296 5.0296 5.1003 5.1003 6.9556 6.9556 7.0032 7.0032 7.2986 7.2986 7.5126 7.5126 8.0971 8.0971 8.2312 8.2312 8.4740 8.4740 8.7538 8.7538 8.7967 8.7967 9.0815 9.0815 9.8174 9.8174 10.0076 10.0076 10.2527 10.2527 10.6247 10.6247 14.5232 14.5232 14.6333 14.6333 k = 0.1562 0.3166 0.9514 ( 2854 PWs) bands (ev): -16.8626 -16.8626 -3.8256 -3.8256 -2.1081 -2.1081 -1.6942 -1.6942 0.1522 0.1522 0.1830 0.1830 4.9937 4.9937 5.0656 5.0656 6.9721 6.9721 7.0009 7.0009 7.3002 7.3002 7.5273 7.5273 8.1027 8.1027 8.2295 8.2295 8.4547 8.4547 8.7622 8.7622 8.8047 8.8047 9.0810 9.0810 9.7695 9.7695 9.9721 9.9721 10.2168 10.2168 10.5610 10.5610 14.5610 14.5610 14.6389 14.6389 k = 0.1625 0.3033 0.9660 ( 2854 PWs) bands (ev): -16.8603 -16.8603 -3.8272 -3.8272 -2.1075 -2.1075 -1.6975 -1.6975 0.1734 0.1734 0.1818 0.1818 4.9597 4.9597 5.0308 5.0308 6.9873 6.9873 7.0005 7.0005 7.2993 7.2993 7.5417 7.5417 8.1099 8.1099 8.2281 8.2281 8.4360 8.4360 8.7712 8.7712 8.8135 8.8135 9.0806 9.0806 9.7233 9.7233 9.9386 9.9386 10.1840 10.1840 10.4964 10.4964 14.5781 14.5781 14.6485 14.6485 k = 0.1688 0.2901 0.9806 ( 2854 PWs) bands (ev): -16.8580 -16.8580 -3.8290 -3.8290 -2.1074 -2.1074 -1.6997 -1.6997 0.1737 0.1737 0.2007 0.2007 4.9277 4.9277 4.9963 4.9963 6.9953 6.9953 7.0078 7.0078 7.2960 7.2960 7.5557 7.5557 8.1185 8.1185 8.2269 8.2269 8.4180 8.4180 8.7810 8.7810 8.8231 8.8231 9.0805 9.0805 9.6789 9.6789 9.9061 9.9061 10.1542 10.1542 10.4319 10.4319 14.5904 14.5904 14.6629 14.6629 k = 0.1750 0.2769 0.9953 ( 2850 PWs) bands (ev): -16.8559 -16.8559 -3.8310 -3.8310 -2.1078 -2.1078 -1.7007 -1.7007 0.1699 0.1699 0.2231 0.2231 4.8978 4.8978 4.9626 4.9626 6.9971 6.9971 7.0215 7.0215 7.2904 7.2904 7.5691 7.5691 8.1283 8.1283 8.2260 8.2260 8.4008 8.4008 8.7918 8.7918 8.8335 8.8335 9.0807 9.0807 9.6363 9.6363 9.8739 9.8739 10.1274 10.1274 10.3686 10.3686 14.6026 14.6026 14.6815 14.6815 k = 0.1812 0.2636 1.0099 ( 2854 PWs) bands (ev): -16.8539 -16.8539 -3.8330 -3.8330 -2.1085 -2.1085 -1.7009 -1.7009 0.1658 0.1658 0.2447 0.2447 4.8700 4.8700 4.9299 4.9299 6.9991 6.9991 7.0353 7.0353 7.2825 7.2825 7.5819 7.5819 8.1390 8.1390 8.2254 8.2254 8.3846 8.3846 8.8037 8.8037 8.8446 8.8446 9.0815 9.0815 9.5955 9.5955 9.8410 9.8410 10.1033 10.1033 10.3080 10.3080 14.6160 14.6160 14.7043 14.7043 k = 0.1875 0.2504 1.0245 ( 2852 PWs) bands (ev): -16.8520 -16.8520 -3.8350 -3.8350 -2.1094 -2.1094 -1.7002 -1.7002 0.1618 0.1618 0.2652 0.2652 4.8444 4.8444 4.8987 4.8987 7.0022 7.0022 7.0481 7.0481 7.2726 7.2726 7.5941 7.5941 8.1504 8.1504 8.2253 8.2253 8.3695 8.3695 8.8170 8.8170 8.8565 8.8565 9.0832 9.0832 9.5568 9.5568 9.8060 9.8060 10.0818 10.0818 10.2515 10.2515 14.6309 14.6309 14.7308 14.7308 k = 0.1938 0.2372 1.0392 ( 2848 PWs) bands (ev): -16.8503 -16.8503 -3.8370 -3.8370 -2.1106 -2.1106 -1.6990 -1.6990 0.1578 0.1578 0.2845 0.2845 4.8209 4.8209 4.8694 4.8694 7.0067 7.0067 7.0597 7.0597 7.2608 7.2608 7.6054 7.6054 8.1620 8.1620 8.2256 8.2256 8.3555 8.3555 8.8315 8.8315 8.8690 8.8690 9.0862 9.0862 9.5202 9.5202 9.7681 9.7681 10.0628 10.0628 10.2006 10.2006 14.6472 14.6472 14.7609 14.7609 k = 0.2000 0.2239 1.0538 ( 2846 PWs) bands (ev): -16.8487 -16.8487 -3.8390 -3.8390 -2.1118 -2.1118 -1.6973 -1.6973 0.1540 0.1540 0.3023 0.3023 4.7997 4.7997 4.8423 4.8423 7.0124 7.0124 7.0701 7.0701 7.2475 7.2475 7.6159 7.6159 8.1734 8.1734 8.2265 8.2265 8.3427 8.3427 8.8470 8.8470 8.8821 8.8821 9.0909 9.0909 9.4859 9.4859 9.7262 9.7262 10.0461 10.0461 10.1564 10.1564 14.6645 14.6645 14.7944 14.7944 k = 0.2062 0.2107 1.0684 ( 2848 PWs) bands (ev): -16.8472 -16.8472 -3.8409 -3.8409 -2.1131 -2.1131 -1.6954 -1.6954 0.1505 0.1505 0.3185 0.3185 4.7806 4.7806 4.8179 4.8179 7.0195 7.0195 7.0792 7.0792 7.2328 7.2328 7.6253 7.6253 8.1841 8.1841 8.2279 8.2279 8.3313 8.3313 8.8632 8.8632 8.8953 8.8953 9.0983 9.0983 9.4540 9.4540 9.6801 9.6801 10.0313 10.0313 10.1195 10.1195 14.6825 14.6825 14.8310 14.8310 k = 0.2125 0.1975 1.0831 ( 2852 PWs) bands (ev): -16.8460 -16.8460 -3.8426 -3.8426 -2.1143 -2.1143 -1.6934 -1.6934 0.1473 0.1473 0.3328 0.3328 4.7637 4.7637 4.7965 4.7965 7.0278 7.0278 7.0869 7.0869 7.2172 7.2172 7.6336 7.6336 8.1935 8.1935 8.2298 8.2298 8.3213 8.3213 8.8794 8.8794 8.9084 8.9084 9.1091 9.1091 9.4249 9.4249 9.6302 9.6302 10.0185 10.0185 10.0901 10.0901 14.7005 14.7005 14.8705 14.8705 k = 0.2188 0.1842 1.0977 ( 2850 PWs) bands (ev): -16.8449 -16.8449 -3.8441 -3.8441 -2.1154 -2.1154 -1.6915 -1.6915 0.1444 0.1444 0.3453 0.3453 4.7489 4.7489 4.7783 4.7783 7.0374 7.0374 7.0935 7.0935 7.2010 7.2010 7.6408 7.6408 8.2016 8.2016 8.2321 8.2321 8.3130 8.3130 8.8950 8.8950 8.9206 8.9206 9.1245 9.1245 9.3989 9.3989 9.5775 9.5775 10.0075 10.0075 10.0675 10.0675 14.7178 14.7178 14.9123 14.9123 k = 0.2250 0.1710 1.1124 ( 2852 PWs) bands (ev): -16.8440 -16.8440 -3.8454 -3.8454 -2.1163 -2.1163 -1.6897 -1.6897 0.1420 0.1420 0.3557 0.3557 4.7363 4.7363 4.7635 4.7635 7.0479 7.0479 7.0990 7.0990 7.1845 7.1845 7.6467 7.6467 8.2081 8.2081 8.2342 8.2342 8.3065 8.3065 8.9092 8.9092 8.9310 8.9310 9.1453 9.1453 9.3764 9.3764 9.5234 9.5234 9.9983 9.9983 10.0507 10.0507 14.7338 14.7338 14.9556 14.9556 k = 0.2313 0.1578 1.1270 ( 2852 PWs) bands (ev): -16.8433 -16.8433 -3.8464 -3.8464 -2.1171 -2.1171 -1.6882 -1.6882 0.1401 0.1401 0.3639 0.3639 4.7261 4.7261 4.7522 4.7522 7.0590 7.0590 7.1036 7.1036 7.1682 7.1682 7.6513 7.6513 8.2133 8.2133 8.2355 8.2355 8.3019 8.3019 8.9215 8.9215 8.9390 8.9390 9.1717 9.1717 9.3578 9.3578 9.4697 9.4697 9.9911 9.9911 10.0388 10.0388 14.7474 14.7474 14.9990 14.9990 k = 0.2375 0.1445 1.1416 ( 2852 PWs) bands (ev): -16.8428 -16.8428 -3.8472 -3.8472 -2.1177 -2.1177 -1.6871 -1.6871 0.1387 0.1387 0.3698 0.3698 4.7186 4.7186 4.7443 4.7443 7.0699 7.0699 7.1075 7.1075 7.1526 7.1526 7.6547 7.6547 8.2174 8.2174 8.2358 8.2358 8.2991 8.2991 8.9313 8.9313 8.9442 8.9442 9.2029 9.2029 9.3435 9.3435 9.4189 9.4189 9.9859 9.9859 10.0309 10.0309 14.7579 14.7579 15.0395 15.0395 k = 0.2437 0.1313 1.1563 ( 2846 PWs) bands (ev): -16.8425 -16.8425 -3.8477 -3.8477 -2.1180 -2.1180 -1.6864 -1.6864 0.1378 0.1378 0.3734 0.3734 4.7140 4.7140 4.7397 4.7397 7.0786 7.0786 7.1117 7.1117 7.1393 7.1393 7.6567 7.6567 8.2203 8.2203 8.2353 8.2353 8.2977 8.2977 8.9382 8.9382 8.9467 8.9467 9.2350 9.2350 9.3331 9.3331 9.3764 9.3764 9.9828 9.9828 10.0264 10.0264 14.7645 14.7645 15.0709 15.0709 k = 0.2500 0.1181 1.1709 ( 2832 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6862 -1.6862 0.1375 0.1375 0.3746 0.3746 4.7124 4.7124 4.7381 4.7381 7.0822 7.0822 7.1146 7.1146 7.1328 7.1328 7.6574 7.6574 8.2215 8.2215 8.2351 8.2351 8.2974 8.2974 8.9409 8.9409 8.9473 8.9473 9.2526 9.2526 9.3271 9.3271 9.3580 9.3580 9.9818 9.9818 10.0250 10.0250 14.7668 14.7668 15.0835 15.0835 k = 0.2500 0.1181 1.1709 ( 2832 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6862 -1.6862 0.1375 0.1375 0.3746 0.3746 4.7124 4.7124 4.7381 4.7381 7.0822 7.0822 7.1146 7.1146 7.1328 7.1328 7.6574 7.6574 8.2215 8.2215 8.2351 8.2351 8.2974 8.2974 8.9409 8.9409 8.9473 8.9473 9.2526 9.2526 9.3271 9.3271 9.3580 9.3580 9.9818 9.9818 10.0250 10.0250 14.7668 14.7668 15.0835 15.0835 k = 0.2667 0.1259 1.1622 ( 2848 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6862 -1.6862 0.1374 0.1374 0.3745 0.3745 4.7016 4.7016 4.7499 4.7499 7.0765 7.0765 7.1086 7.1086 7.1420 7.1420 7.6604 7.6604 8.2175 8.2175 8.2380 8.2380 8.2975 8.2975 8.9402 8.9402 8.9471 8.9471 9.2482 9.2482 9.3079 9.3079 9.3830 9.3830 9.9817 9.9817 10.0252 10.0252 14.7370 14.7370 15.1146 15.1146 k = 0.2833 0.1338 1.1535 ( 2852 PWs) bands (ev): -16.8425 -16.8425 -3.8477 -3.8477 -2.1180 -2.1180 -1.6863 -1.6863 0.1372 0.1372 0.3742 0.3742 4.6851 4.6851 4.7694 4.7694 7.0628 7.0628 7.0989 7.0989 7.1582 7.1582 7.6694 7.6694 8.2101 8.2101 8.2423 8.2423 8.2982 8.2982 8.9383 8.9383 8.9469 8.9469 9.2379 9.2379 9.2841 9.2841 9.4220 9.4220 9.9818 9.9818 10.0258 10.0258 14.6688 14.6688 15.1797 15.1797 k = 0.3000 0.1417 1.1448 ( 2850 PWs) bands (ev): -16.8426 -16.8426 -3.8476 -3.8476 -2.1179 -2.1179 -1.6866 -1.6866 0.1370 0.1370 0.3736 0.3736 4.6692 4.6692 4.7905 4.7905 7.0456 7.0456 7.0878 7.0878 7.1749 7.1749 7.6839 7.6839 8.2016 8.2016 8.2449 8.2449 8.3002 8.3002 8.9349 8.9349 8.9467 8.9467 9.2215 9.2215 9.2687 9.2687 9.4618 9.4618 9.9820 9.9820 10.0268 10.0268 14.5886 14.5886 15.1781 15.1781 k = 0.3167 0.1495 1.1361 ( 2850 PWs) bands (ev): -16.8427 -16.8427 -3.8474 -3.8474 -2.1177 -2.1177 -1.6869 -1.6869 0.1369 0.1369 0.3725 0.3725 4.6551 4.6551 4.8121 4.8121 7.0273 7.0273 7.0753 7.0753 7.1906 7.1906 7.7030 7.7030 8.1927 8.1927 8.2442 8.2442 8.3042 8.3042 8.9298 8.9298 8.9464 8.9464 9.2016 9.2016 9.2613 9.2613 9.5002 9.5002 9.9826 9.9826 10.0280 10.0280 14.5080 14.5080 15.1357 15.1357 k = 0.3333 0.1574 1.1274 ( 2848 PWs) bands (ev): -16.8429 -16.8429 -3.8471 -3.8471 -2.1175 -2.1175 -1.6874 -1.6874 0.1370 0.1370 0.3709 0.3709 4.6431 4.6431 4.8337 4.8337 7.0088 7.0088 7.0615 7.0615 7.2050 7.2050 7.7258 7.7258 8.1834 8.1834 8.2401 8.2401 8.3103 8.3103 8.9226 8.9226 8.9461 8.9461 9.1824 9.1824 9.2585 9.2585 9.5365 9.5365 9.9835 9.9835 10.0292 10.0292 14.4321 14.4321 15.0934 15.0934 k = 0.3500 0.1653 1.1187 ( 2852 PWs) bands (ev): -16.8431 -16.8431 -3.8468 -3.8468 -2.1172 -2.1172 -1.6880 -1.6880 0.1374 0.1374 0.3686 0.3686 4.6336 4.6336 4.8551 4.8551 6.9906 6.9906 7.0470 7.0470 7.2181 7.2181 7.7511 7.7511 8.1735 8.1735 8.2332 8.2332 8.3179 8.3179 8.9133 8.9133 8.9457 8.9457 9.1662 9.1662 9.2584 9.2584 9.5698 9.5698 9.9847 9.9847 10.0304 10.0304 14.3634 14.3634 15.0545 15.0545 k = 0.3667 0.1732 1.1100 ( 2850 PWs) bands (ev): -16.8433 -16.8433 -3.8465 -3.8465 -2.1168 -2.1168 -1.6887 -1.6887 0.1382 0.1382 0.3655 0.3655 4.6267 4.6267 4.8760 4.8760 6.9732 6.9732 7.0323 7.0323 7.2298 7.2298 7.7779 7.7779 8.1628 8.1628 8.2246 8.2246 8.3264 8.3264 8.9021 8.9021 8.9453 8.9453 9.1539 9.1539 9.2602 9.2602 9.5999 9.5999 9.9863 9.9863 10.0314 10.0314 14.3037 14.3037 15.0195 15.0195 k = 0.3833 0.1810 1.1013 ( 2847 PWs) bands (ev): -16.8436 -16.8436 -3.8461 -3.8461 -2.1164 -2.1164 -1.6896 -1.6896 0.1395 0.1395 0.3615 0.3615 4.6226 4.6226 4.8960 4.8960 6.9569 6.9569 7.0180 7.0180 7.2400 7.2400 7.8055 7.8055 8.1508 8.1508 8.2155 8.2155 8.3352 8.3352 8.8894 8.8894 8.9448 8.9448 9.1457 9.1457 9.2636 9.2636 9.6264 9.6264 9.9884 9.9884 10.0323 10.0323 14.2538 14.2538 14.9890 14.9890 k = 0.4000 0.1889 1.0926 ( 2849 PWs) bands (ev): -16.8439 -16.8439 -3.8456 -3.8456 -2.1159 -2.1159 -1.6906 -1.6906 0.1412 0.1412 0.3567 0.3567 4.6213 4.6213 4.9149 4.9149 6.9421 6.9421 7.0045 7.0045 7.2486 7.2486 7.8329 7.8329 8.1370 8.1370 8.2067 8.2067 8.3438 8.3438 8.8756 8.8756 8.9444 8.9444 9.1416 9.1416 9.2681 9.2681 9.6491 9.6491 9.9909 9.9909 10.0327 10.0327 14.2142 14.2142 14.9634 14.9634 k = 0.4167 0.1968 1.0839 ( 2850 PWs) bands (ev): -16.8442 -16.8442 -3.8451 -3.8451 -2.1153 -2.1153 -1.6919 -1.6919 0.1436 0.1436 0.3509 0.3509 4.6229 4.6229 4.9325 4.9325 6.9290 6.9290 6.9922 6.9922 7.2556 7.2556 7.8592 7.8592 8.1213 8.1213 8.1990 8.1990 8.3518 8.3518 8.8615 8.8615 8.9438 8.9438 9.1411 9.1411 9.2735 9.2735 9.6679 9.6679 9.9940 9.9940 10.0326 10.0326 14.1851 14.1851 14.9431 14.9431 k = 0.4333 0.2046 1.0752 ( 2852 PWs) bands (ev): -16.8446 -16.8446 -3.8445 -3.8445 -2.1146 -2.1146 -1.6932 -1.6932 0.1464 0.1464 0.3443 0.3443 4.6273 4.6273 4.9485 4.9485 6.9179 6.9179 6.9814 6.9814 7.2610 7.2610 7.8833 7.8833 8.1042 8.1042 8.1928 8.1928 8.3591 8.3591 8.8477 8.8477 8.9433 8.9433 9.1440 9.1440 9.2796 9.2796 9.6827 9.6827 9.9979 9.9979 10.0321 10.0321 14.1662 14.1662 14.9287 14.9287 k = 0.4500 0.2125 1.0665 ( 2850 PWs) bands (ev): -16.8450 -16.8450 -3.8439 -3.8439 -2.1139 -2.1139 -1.6947 -1.6947 0.1499 0.1499 0.3367 0.3367 4.6345 4.6345 4.9627 4.9627 6.9090 6.9090 6.9722 6.9722 7.2647 7.2647 7.9037 7.9037 8.0872 8.0872 8.1882 8.1882 8.3654 8.3654 8.8347 8.8347 8.9427 8.9427 9.1500 9.1500 9.2862 9.2862 9.6934 9.6934 10.0029 10.0029 10.0313 10.0313 14.1569 14.1569 14.9208 14.9208 k = 0.4667 0.2204 1.0577 ( 2851 PWs) bands (ev): -16.8454 -16.8454 -3.8432 -3.8432 -2.1131 -2.1131 -1.6964 -1.6964 0.1539 0.1539 0.3283 0.3283 4.6444 4.6444 4.9750 4.9750 6.9025 6.9025 6.9650 6.9650 7.2666 7.2666 7.9179 7.9179 8.0728 8.0728 8.1850 8.1850 8.3705 8.3705 8.8227 8.8227 8.9420 8.9420 9.1589 9.1589 9.2928 9.2928 9.7002 9.7002 10.0095 10.0095 10.0301 10.0301 14.1562 14.1562 14.9198 14.9198 k = 0.4833 0.2283 1.0490 ( 2850 PWs) bands (ev): -16.8459 -16.8459 -3.8424 -3.8424 -2.1123 -2.1123 -1.6981 -1.6981 0.1584 0.1584 0.3191 0.3191 4.6568 4.6568 4.9852 4.9852 6.8986 6.8986 6.9597 6.9597 7.2666 7.2666 7.9224 7.9224 8.0646 8.0646 8.1831 8.1831 8.3743 8.3743 8.8122 8.8122 8.9414 8.9414 9.1705 9.1705 9.2990 9.2990 9.7033 9.7033 10.0178 10.0178 10.0289 10.0289 14.1629 14.1629 14.9265 14.9265 k = 0.5000 0.2361 1.0403 ( 2840 PWs) bands (ev): -16.8464 -16.8464 -3.8417 -3.8417 -2.1113 -2.1113 -1.7000 -1.7000 0.1632 0.1632 0.3094 0.3094 4.6716 4.6716 4.9933 4.9933 6.8972 6.8972 6.9564 6.9564 7.2649 7.2649 7.9151 7.9151 8.0649 8.0649 8.1825 8.1825 8.3768 8.3768 8.8032 8.8032 8.9407 8.9407 9.1849 9.1849 9.3045 9.3045 9.7034 9.7034 10.0264 10.0264 10.0297 10.0297 14.1757 14.1757 14.9412 14.9412 k = 0.5000 0.2361 1.0403 ( 2840 PWs) bands (ev): -16.8464 -16.8464 -3.8417 -3.8417 -2.1113 -2.1113 -1.7000 -1.7000 0.1632 0.1632 0.3094 0.3094 4.6716 4.6716 4.9933 4.9933 6.8972 6.8972 6.9564 6.9564 7.2649 7.2649 7.9151 7.9151 8.0649 8.0649 8.1825 8.1825 8.3768 8.3768 8.8032 8.8032 8.9407 8.9407 9.1849 9.1849 9.3045 9.3045 9.7034 9.7034 10.0264 10.0264 10.0297 10.0297 14.1757 14.1757 14.9412 14.9412 k = 0.5000 0.2361 1.0199 ( 2838 PWs) bands (ev): -16.8477 -16.8477 -3.8396 -3.8396 -2.1089 -2.1089 -1.7049 -1.7049 0.1756 0.1756 0.2847 0.2847 4.7111 4.7111 5.0109 5.0109 6.8969 6.8969 6.9508 6.9508 7.2577 7.2577 7.8835 7.8835 8.0761 8.0761 8.1818 8.1818 8.3812 8.3812 8.7843 8.7843 8.9391 8.9391 9.2218 9.2218 9.3169 9.3169 9.7013 9.7013 10.0279 10.0279 10.0544 10.0544 14.2126 14.2126 14.9883 14.9883 k = 0.5000 0.2361 0.9995 ( 2840 PWs) bands (ev): -16.8492 -16.8492 -3.8372 -3.8372 -2.1060 -2.1060 -1.7104 -1.7104 0.1889 0.1889 0.2581 0.2581 4.7549 4.7549 5.0311 5.0311 6.8964 6.8964 6.9445 6.9445 7.2489 7.2489 7.8498 7.8498 8.0888 8.0888 8.1800 8.1800 8.3861 8.3861 8.7667 8.7667 8.9373 8.9373 9.2588 9.2588 9.3322 9.3322 9.7006 9.7006 10.0287 10.0287 10.0826 10.0826 14.2504 14.2504 15.0415 15.0415 k = 0.5000 0.2361 0.9791 ( 2836 PWs) bands (ev): -16.8509 -16.8509 -3.8346 -3.8346 -2.1027 -2.1027 -1.7168 -1.7168 0.2006 0.2006 0.2323 0.2323 4.8025 4.8025 5.0538 5.0538 6.8958 6.8958 6.9374 6.9374 7.2384 7.2384 7.8145 7.8145 8.1031 8.1031 8.1773 8.1773 8.3916 8.3916 8.7507 8.7507 8.9355 8.9355 9.2941 9.2941 9.3521 9.3521 9.7017 9.7017 10.0298 10.0298 10.1135 10.1135 14.2871 14.2871 15.1003 15.1003 k = 0.5000 0.2361 0.9587 ( 2844 PWs) bands (ev): -16.8527 -16.8527 -3.8316 -3.8316 -2.0989 -2.0989 -1.7238 -1.7238 0.1901 0.1901 0.2281 0.2281 4.8534 4.8534 5.0789 5.0789 6.8949 6.8949 6.9297 6.9297 7.2261 7.2261 7.7781 7.7781 8.1184 8.1184 8.1739 8.1739 8.3975 8.3975 8.7360 8.7360 8.9336 8.9336 9.3247 9.3247 9.3794 9.3794 9.7051 9.7051 10.0310 10.0310 10.1468 10.1468 14.3203 14.3203 15.1643 15.1643 k = 0.5000 0.2361 0.9383 ( 2844 PWs) bands (ev): -16.8548 -16.8548 -3.8284 -3.8284 -2.0946 -2.0946 -1.7316 -1.7316 0.1603 0.1603 0.2429 0.2429 4.9070 4.9070 5.1064 5.1064 6.8935 6.8935 6.9214 6.9214 7.2121 7.2121 7.7410 7.7410 8.1336 8.1336 8.1711 8.1711 8.4040 8.4040 8.7230 8.7230 8.9318 8.9318 9.3498 9.3498 9.4153 9.4153 9.7115 9.7115 10.0323 10.0323 10.1824 10.1824 14.3474 14.3474 15.2330 15.2330 k = 0.5000 0.2361 0.9179 ( 2846 PWs) bands (ev): -16.8569 -16.8569 -3.8249 -3.8249 -2.0897 -2.0897 -1.7402 -1.7402 0.1275 0.1275 0.2605 0.2605 4.9628 4.9628 5.1364 5.1364 6.8914 6.8914 6.9126 6.9126 7.1967 7.1967 7.7034 7.7034 8.1439 8.1439 8.1736 8.1736 8.4111 8.4111 8.7114 8.7114 8.9299 8.9299 9.3718 9.3718 9.4570 9.4570 9.7213 9.7213 10.0338 10.0338 10.2202 10.2202 14.3656 14.3656 15.3054 15.3054 k = 0.5000 0.2361 0.8975 ( 2838 PWs) bands (ev): -16.8593 -16.8593 -3.8211 -3.8211 -2.0843 -2.0843 -1.7495 -1.7495 0.0937 0.0937 0.2792 0.2792 5.0203 5.0203 5.1688 5.1688 6.8876 6.8876 6.9040 6.9040 7.1800 7.1800 7.6659 7.6659 8.1434 8.1434 8.1873 8.1873 8.4187 8.4187 8.7014 8.7014 8.9282 8.9282 9.3931 9.3931 9.5023 9.5023 9.7348 9.7348 10.0355 10.0355 10.2601 10.2601 14.3719 14.3719 15.3794 15.3794 k = 0.5000 0.2361 0.8771 ( 2854 PWs) bands (ev): -16.8618 -16.8618 -3.8171 -3.8171 -2.0784 -2.0784 -1.7596 -1.7596 0.0595 0.0595 0.2985 0.2985 5.0789 5.0789 5.2036 5.2036 6.8799 6.8799 6.8975 6.8975 7.1624 7.1624 7.6287 7.6287 8.1367 8.1367 8.2072 8.2072 8.4267 8.4267 8.6927 8.6927 8.9265 8.9265 9.4147 9.4147 9.5499 9.5499 9.7523 9.7523 10.0374 10.0374 10.3022 10.3022 14.3641 14.3641 15.3198 15.3198 k = 0.5000 0.2361 0.8568 ( 2854 PWs) bands (ev): -16.8644 -16.8644 -3.8128 -3.8128 -2.0718 -2.0718 -1.7704 -1.7704 0.0254 0.0254 0.3181 0.3181 5.1380 5.1380 5.2408 5.2408 6.8678 6.8678 6.8933 6.8933 7.1443 7.1443 7.5922 7.5922 8.1276 8.1276 8.2298 8.2298 8.4353 8.4353 8.6857 8.6857 8.9248 8.9248 9.4372 9.4372 9.5995 9.5995 9.7741 9.7741 10.0397 10.0397 10.3464 10.3464 14.3408 14.3408 15.2175 15.2175 k = 0.5000 0.2361 0.8364 ( 2854 PWs) bands (ev): -16.8671 -16.8671 -3.8082 -3.8082 -2.0648 -2.0648 -1.7819 -1.7819 -0.0083 -0.0083 0.3377 0.3377 5.1972 5.1972 5.2804 5.2804 6.8522 6.8522 6.8901 6.8901 7.1264 7.1264 7.5565 7.5565 8.1168 8.1168 8.2541 8.2541 8.4445 8.4445 8.6802 8.6802 8.9232 8.9232 9.4606 9.4606 9.6509 9.6509 9.8003 9.8003 10.0424 10.0424 10.3929 10.3929 14.3017 14.3017 15.1124 15.1124 k = 0.5000 0.2361 0.8160 ( 2846 PWs) bands (ev): -16.8700 -16.8700 -3.8035 -3.8035 -2.0572 -2.0572 -1.7940 -1.7940 -0.0413 -0.0413 0.3572 0.3572 5.2558 5.2558 5.3225 5.3225 6.8335 6.8335 6.8871 6.8871 7.1092 7.1092 7.5220 7.5220 8.1050 8.1050 8.2796 8.2796 8.4542 8.4542 8.6763 8.6763 8.9217 8.9217 9.4850 9.4850 9.7039 9.7039 9.8307 9.8307 10.0457 10.0457 10.4417 10.4417 14.2478 14.2478 15.0052 15.0052 k = 0.5000 0.2361 0.7956 ( 2858 PWs) bands (ev): -16.8730 -16.8730 -3.7985 -3.7985 -2.0492 -2.0492 -1.8066 -1.8066 -0.0734 -0.0734 0.3764 0.3764 5.3133 5.3133 5.3671 5.3671 6.8117 6.8117 6.8839 6.8839 7.0932 7.0932 7.4888 7.4888 8.0921 8.0921 8.3060 8.3060 8.4643 8.4643 8.6737 8.6737 8.9204 8.9204 9.5103 9.5103 9.7582 9.7582 9.8651 9.8651 10.0500 10.0500 10.4930 10.4930 14.1809 14.1809 14.8959 14.8959 k = 0.5000 0.2361 0.7752 ( 2862 PWs) bands (ev): -16.8761 -16.8761 -3.7934 -3.7934 -2.0409 -2.0409 -1.8196 -1.8196 -0.1044 -0.1044 0.3951 0.3951 5.3694 5.3694 5.4140 5.4140 6.7868 6.7868 6.8804 6.8804 7.0789 7.0789 7.4571 7.4571 8.0782 8.0782 8.3334 8.3334 8.4749 8.4749 8.6727 8.6727 8.9193 8.9193 9.5364 9.5364 9.8140 9.8140 9.9027 9.9027 10.0560 10.0560 10.5470 10.5470 14.1033 14.1033 14.7849 14.7849 k = 0.5000 0.2361 0.7548 ( 2856 PWs) bands (ev): -16.8793 -16.8793 -3.7880 -3.7880 -2.0324 -2.0324 -1.8327 -1.8327 -0.1341 -0.1341 0.4131 0.4131 5.4240 5.4240 5.4631 5.4631 6.7588 6.7588 6.8767 6.8767 7.0665 7.0665 7.4272 7.4272 8.0634 8.0634 8.3619 8.3619 8.4861 8.4861 8.6731 8.6731 8.9185 8.9185 9.5631 9.5631 9.8708 9.8708 9.9419 9.9419 10.0655 10.0655 10.6039 10.6039 14.0176 14.0176 14.6723 14.6723 k = 0.5000 0.2361 0.7344 ( 2850 PWs) bands (ev): -16.8826 -16.8826 -3.7826 -3.7826 -2.0241 -2.0241 -1.8455 -1.8455 -0.1623 -0.1623 0.4302 0.4302 5.4773 5.4773 5.5136 5.5136 6.7279 6.7279 6.8727 6.8727 7.0562 7.0562 7.3991 7.3991 8.0478 8.0478 8.3908 8.3908 8.4978 8.4978 8.6749 8.6749 8.9181 8.9181 9.5905 9.5905 9.9277 9.9277 9.9794 9.9794 10.0825 10.0825 10.6639 10.6639 13.9260 13.9260 14.5586 14.5586 k = 0.5000 0.2361 0.7140 ( 2856 PWs) bands (ev): -16.8860 -16.8860 -3.7770 -3.7770 -2.0165 -2.0165 -1.8576 -1.8576 -0.1889 -0.1889 0.4463 0.4463 5.5297 5.5297 5.5648 5.5648 6.6943 6.6943 6.8682 6.8682 7.0480 7.0480 7.3729 7.3729 8.0313 8.0313 8.4201 8.4201 8.5101 8.5101 8.6780 8.6780 8.9179 8.9179 9.6181 9.6181 9.9791 9.9791 10.0150 10.0150 10.1123 10.1123 10.7269 10.7269 13.8309 13.8309 14.4438 14.4438 k = 0.5000 0.2361 0.6936 ( 2860 PWs) bands (ev): -16.8895 -16.8895 -3.7713 -3.7713 -2.0104 -2.0104 -1.8679 -1.8679 -0.2138 -0.2138 0.4611 0.4611 5.5813 5.5813 5.6163 5.6163 6.6587 6.6587 6.8635 6.8635 7.0418 7.0418 7.3485 7.3485 8.0140 8.0140 8.4498 8.4498 8.5231 8.5231 8.6823 8.6823 8.9183 8.9183 9.6460 9.6460 10.0077 10.0077 10.0644 10.0644 10.1562 10.1562 10.7933 10.7933 13.7342 13.7342 14.3283 14.3283 k = 0.5000 0.2361 0.6732 ( 2860 PWs) bands (ev): -16.8930 -16.8930 -3.7655 -3.7655 -2.0068 -2.0068 -1.8755 -1.8755 -0.2370 -0.2370 0.4746 0.4746 5.6318 5.6318 5.6683 5.6683 6.6213 6.6213 6.8584 6.8584 7.0375 7.0375 7.3261 7.3261 7.9961 7.9961 8.4792 8.4792 8.5374 8.5374 8.6878 8.6878 8.9191 8.9191 9.6739 9.6739 10.0197 10.0197 10.1252 10.1252 10.2099 10.2099 10.8631 10.8631 13.6376 13.6376 14.2121 14.2121 k = 0.5000 0.2361 0.6528 ( 2852 PWs) bands (ev): -16.8965 -16.8965 -3.7598 -3.7598 -2.0068 -2.0068 -1.8789 -1.8789 -0.2585 -0.2585 0.4865 0.4865 5.6803 5.6803 5.7214 5.7214 6.5826 6.5826 6.8530 6.8530 7.0348 7.0348 7.3057 7.3057 7.9775 7.9775 8.5076 8.5076 8.5536 8.5536 8.6946 8.6946 8.9206 8.9206 9.7016 9.7016 10.0261 10.0261 10.1898 10.1898 10.2693 10.2693 10.9363 10.9363 13.5427 13.5427 14.0957 14.0957 k = 0.5000 0.2361 0.6324 ( 2850 PWs) bands (ev): -16.9001 -16.9001 -3.7540 -3.7540 -2.0114 -2.0114 -1.8773 -1.8773 -0.2782 -0.2782 0.4968 0.4968 5.7261 5.7261 5.7763 5.7763 6.5431 6.5431 6.8473 6.8473 7.0337 7.0337 7.2870 7.2870 7.9583 7.9583 8.5331 8.5331 8.5734 8.5734 8.7024 8.7024 8.9228 8.9228 9.7290 9.7290 10.0301 10.0301 10.2565 10.2565 10.3320 10.3320 11.0129 11.0129 13.4510 13.4510 13.9790 13.9790 k = 0.5000 0.2361 0.6120 ( 2850 PWs) bands (ev): -16.9038 -16.9038 -3.7483 -3.7483 -2.0200 -2.0200 -1.8710 -1.8710 -0.2962 -0.2962 0.5054 0.5054 5.7688 5.7688 5.8330 5.8330 6.5031 6.5031 6.8412 6.8412 7.0340 7.0340 7.2701 7.2701 7.9385 7.9385 8.5539 8.5539 8.5981 8.5981 8.7114 8.7114 8.9259 8.9259 9.7561 9.7561 10.0327 10.0327 10.3249 10.3249 10.3964 10.3964 11.0927 11.0927 13.3640 13.3640 13.8623 13.8623 k = 0.5000 0.2361 0.5916 ( 2846 PWs) bands (ev): -16.9074 -16.9074 -3.7427 -3.7427 -2.0319 -2.0319 -1.8607 -1.8607 -0.3124 -0.3124 0.5120 0.5120 5.8088 5.8088 5.8914 5.8914 6.4631 6.4631 6.8350 6.8350 7.0356 7.0356 7.2548 7.2548 7.9184 7.9184 8.5708 8.5708 8.6268 8.6268 8.7217 8.7217 8.9300 8.9300 9.7826 9.7826 10.0344 10.0344 10.3948 10.3948 10.4613 10.4613 11.1756 11.1756 13.2830 13.2830 13.7457 13.7457 k = 0.5000 0.2361 0.5712 ( 2850 PWs) bands (ev): -16.9111 -16.9111 -3.7372 -3.7372 -2.0459 -2.0459 -1.8475 -1.8475 -0.3271 -0.3271 0.5168 0.5168 5.8462 5.8462 5.9513 5.9513 6.4232 6.4232 6.8285 6.8285 7.0383 7.0383 7.2409 7.2409 7.8977 7.8977 8.5854 8.5854 8.6574 8.6574 8.7335 8.7335 8.9353 8.9353 9.8084 9.8084 10.0355 10.0355 10.4657 10.4657 10.5255 10.5255 11.2612 11.2612 13.2095 13.2095 13.6296 13.6296 k = 0.5000 0.2361 0.5508 ( 2856 PWs) bands (ev): -16.9147 -16.9147 -3.7319 -3.7319 -2.0611 -2.0611 -1.8321 -1.8321 -0.3401 -0.3401 0.5195 0.5195 5.8814 5.8814 6.0122 6.0122 6.3837 6.3837 6.8217 6.8217 7.0422 7.0422 7.2281 7.2281 7.8767 7.8767 8.5985 8.5985 8.6881 8.6881 8.7477 8.7477 8.9420 8.9420 9.8335 9.8335 10.0360 10.0360 10.5373 10.5373 10.5880 10.5880 11.3491 11.3491 13.1451 13.1451 13.5140 13.5140 k = 0.5000 0.2361 0.5304 ( 2856 PWs) bands (ev): -16.9183 -16.9183 -3.7269 -3.7269 -2.0770 -2.0770 -1.8150 -1.8150 -0.3516 -0.3516 0.5202 0.5202 5.9146 5.9146 6.0741 6.0741 6.3451 6.3451 6.8148 6.8148 7.0471 7.0471 7.2164 7.2164 7.8554 7.8554 8.6105 8.6105 8.7166 8.7166 8.7657 8.7657 8.9502 8.9502 9.8579 9.8579 10.0360 10.0360 10.6079 10.6079 10.6487 10.6487 11.4388 11.4388 13.0911 13.0911 13.3993 13.3993 k = 0.5000 0.2361 0.5100 ( 2854 PWs) bands (ev): -16.9220 -16.9220 -3.7220 -3.7220 -2.0931 -2.0931 -1.7965 -1.7965 -0.3617 -0.3617 0.5187 0.5187 5.9461 5.9461 6.1364 6.1364 6.3075 6.3075 6.8078 6.8078 7.0530 7.0530 7.2056 7.2056 7.8339 7.8339 8.6213 8.6213 8.7407 8.7407 8.7898 8.7898 8.9602 8.9602 9.8815 9.8815 10.0355 10.0355 10.6729 10.6729 10.7107 10.7107 11.5297 11.5297 13.0489 13.0489 13.2858 13.2858 k = 0.5000 0.2361 0.4896 ( 2858 PWs) bands (ev): -16.9255 -16.9255 -3.7175 -3.7175 -2.1091 -2.1091 -1.7770 -1.7770 -0.3705 -0.3705 0.5152 0.5152 5.9762 5.9762 6.1982 6.1982 6.2721 6.2721 6.8006 6.8006 7.0598 7.0598 7.1952 7.1952 7.8122 7.8122 8.6309 8.6309 8.7603 8.7603 8.8195 8.8195 8.9721 8.9721 9.9042 9.9042 10.0346 10.0346 10.7249 10.7249 10.7796 10.7796 11.6208 11.6208 13.0190 13.0190 13.1746 13.1746 k = 0.5000 0.2361 0.4692 ( 2854 PWs) bands (ev): -16.9291 -16.9291 -3.7133 -3.7133 -2.1247 -2.1247 -1.7566 -1.7566 -0.3781 -0.3781 0.5096 0.5096 6.0051 6.0051 6.2287 6.2287 6.2697 6.2697 6.7935 6.7935 7.0675 7.0675 7.1852 7.1852 7.7904 7.7904 8.6392 8.6392 8.7775 8.7775 8.8527 8.8527 8.9861 8.9861 9.9262 9.9262 10.0331 10.0331 10.7638 10.7638 10.8544 10.8544 11.7113 11.7113 12.9971 12.9971 13.0714 13.0714 k = 0.5000 0.2361 0.4488 ( 2854 PWs) bands (ev): -16.9325 -16.9325 -3.7095 -3.7095 -2.1398 -2.1398 -1.7354 -1.7354 -0.3844 -0.3844 0.5020 0.5020 6.0331 6.0331 6.1981 6.1981 6.3298 6.3298 6.7863 6.7863 7.0759 7.0759 7.1753 7.1753 7.7686 7.7686 8.6461 8.6461 8.7940 8.7940 8.8875 8.8875 9.0025 9.0025 9.9472 9.9472 10.0312 10.0312 10.7913 10.7913 10.9319 10.9319 11.8001 11.8001 12.9349 12.9349 13.0251 13.0251 k = 0.5000 0.2361 0.4284 ( 2854 PWs) bands (ev): -16.9359 -16.9359 -3.7060 -3.7060 -2.1542 -2.1542 -1.7135 -1.7135 -0.3897 -0.3897 0.4924 0.4924 6.0601 6.0601 6.1661 6.1661 6.3929 6.3929 6.7791 6.7791 7.0850 7.0850 7.1654 7.1654 7.7469 7.7469 8.6515 8.6515 8.8105 8.8105 8.9227 8.9227 9.0215 9.0215 9.9672 9.9672 10.0289 10.0289 10.8080 10.8080 11.0109 11.0109 11.8860 11.8860 12.8326 12.8326 13.0359 13.0359 k = 0.5000 0.2361 0.4080 ( 2856 PWs) bands (ev): -16.9392 -16.9392 -3.7029 -3.7029 -2.1678 -2.1678 -1.6911 -1.6911 -0.3941 -0.3941 0.4809 0.4809 6.0858 6.0858 6.1362 6.1362 6.4562 6.4562 6.7719 6.7719 7.0947 7.0947 7.1551 7.1551 7.7253 7.7253 8.6555 8.6555 8.8271 8.8271 8.9575 8.9575 9.0436 9.0436 9.9860 9.9860 10.0264 10.0264 10.8143 10.8143 11.0910 11.0910 11.9678 11.9678 12.7274 12.7274 13.0662 13.0662 k = 0.5000 0.2361 0.3876 ( 2856 PWs) bands (ev): -16.9425 -16.9425 -3.7003 -3.7003 -2.1805 -2.1805 -1.6683 -1.6683 -0.3975 -0.3975 0.4676 0.4676 6.0968 6.0968 6.1222 6.1222 6.5191 6.5191 6.7647 6.7647 7.1048 7.1048 7.1444 7.1444 7.7041 7.7041 8.6582 8.6582 8.8440 8.8440 8.9914 8.9914 9.0692 9.0692 10.0020 10.0020 10.0251 10.0251 10.8107 10.8107 11.1718 11.1718 12.0442 12.0442 12.6232 12.6232 13.1103 13.1103 k = 0.5000 0.2361 0.3672 ( 2852 PWs) bands (ev): -16.9456 -16.9456 -3.6981 -3.6981 -2.1923 -2.1923 -1.6452 -1.6452 -0.4001 -0.4001 0.4527 0.4527 6.0735 6.0735 6.1441 6.1441 6.5813 6.5813 6.7578 6.7578 7.1149 7.1149 7.1335 7.1335 7.6832 7.6832 8.6596 8.6596 8.8611 8.8611 9.0240 9.0240 9.0984 9.0984 10.0089 10.0089 10.0315 10.0315 10.7984 10.7984 11.2532 11.2532 12.1138 12.1138 12.5211 12.5211 13.1650 13.1650 k = 0.5000 0.2361 0.3468 ( 2856 PWs) bands (ev): -16.9486 -16.9486 -3.6962 -3.6962 -2.2031 -2.2031 -1.6219 -1.6219 -0.4020 -0.4020 0.4363 0.4363 6.0476 6.0476 6.1703 6.1703 6.6426 6.6426 6.7509 6.7509 7.1175 7.1175 7.1296 7.1296 7.6629 7.6629 8.6598 8.6598 8.8781 8.8781 9.0552 9.0552 9.1309 9.1309 10.0062 10.0062 10.0458 10.0458 10.7786 10.7786 11.3347 11.3347 12.1756 12.1756 12.4214 12.4214 13.2265 13.2265 k = 0.5000 0.2361 0.3264 ( 2852 PWs) bands (ev): -16.9515 -16.9515 -3.6948 -3.6948 -2.2130 -2.2130 -1.5985 -1.5985 -0.4032 -0.4032 0.4185 0.4185 6.0228 6.0228 6.1973 6.1973 6.7025 6.7025 6.7444 6.7444 7.1055 7.1055 7.1395 7.1395 7.6432 7.6432 8.6591 8.6591 8.8952 8.8952 9.0856 9.0856 9.1661 9.1661 10.0004 10.0004 10.0615 10.0615 10.7526 10.7526 11.4163 11.4163 12.2283 12.2283 12.3248 12.3248 13.2903 13.2903 k = 0.5000 0.2361 0.3060 ( 2852 PWs) bands (ev): -16.9543 -16.9543 -3.6937 -3.6937 -2.2218 -2.2218 -1.5752 -1.5752 -0.4039 -0.4039 0.3996 0.3996 5.9995 5.9995 6.2249 6.2249 6.7377 6.7377 6.7614 6.7614 7.0910 7.0910 7.1508 7.1508 7.6243 7.6243 8.6575 8.6575 8.9119 8.9119 9.1160 9.1160 9.2032 9.2032 9.9929 9.9929 10.0769 10.0769 10.7219 10.7219 11.4976 11.4976 12.2294 12.2294 12.2737 12.2737 13.3506 13.3506 k = 0.5000 0.2361 0.2856 ( 2858 PWs) bands (ev): -16.9569 -16.9569 -3.6930 -3.6930 -2.2297 -2.2297 -1.5520 -1.5520 -0.4040 -0.4040 0.3797 0.3797 5.9778 5.9778 6.2529 6.2529 6.7317 6.7317 6.8180 6.8180 7.0750 7.0750 7.1623 7.1623 7.6062 7.6062 8.6551 8.6551 8.9282 8.9282 9.1467 9.1467 9.2413 9.2413 9.9841 9.9841 10.0918 10.0918 10.6877 10.6877 11.5782 11.5782 12.1399 12.1399 12.3072 12.3072 13.4011 13.4011 k = 0.5000 0.2361 0.2652 ( 2874 PWs) bands (ev): -16.9594 -16.9594 -3.6927 -3.6927 -2.2367 -2.2367 -1.5292 -1.5292 -0.4036 -0.4036 0.3592 0.3592 5.9576 5.9576 6.2816 6.2816 6.7256 6.7256 6.8727 6.8727 7.0574 7.0574 7.1739 7.1739 7.5892 7.5892 8.6521 8.6521 8.9440 8.9440 9.1780 9.1780 9.2799 9.2799 9.9739 9.9739 10.1060 10.1060 10.6511 10.6511 11.6576 11.6576 12.0536 12.0536 12.3324 12.3324 13.4362 13.4362 k = 0.5000 0.2361 0.2448 ( 2870 PWs) bands (ev): -16.9618 -16.9618 -3.6926 -3.6926 -2.2429 -2.2429 -1.5069 -1.5069 -0.4029 -0.4029 0.3383 0.3383 5.9391 5.9391 6.3109 6.3109 6.7202 6.7202 6.9249 6.9249 7.0384 7.0384 7.1853 7.1853 7.5734 7.5734 8.6486 8.6486 8.9592 8.9592 9.2104 9.2104 9.3187 9.3187 9.9623 9.9623 10.1195 10.1195 10.6132 10.6132 11.7355 11.7355 11.9716 11.9716 12.3495 12.3495 13.4524 13.4524 k = 0.5000 0.2361 0.2244 ( 2866 PWs) bands (ev): -16.9640 -16.9640 -3.6927 -3.6927 -2.2481 -2.2481 -1.4853 -1.4853 -0.4018 -0.4018 0.3173 0.3173 5.9222 5.9222 6.3409 6.3409 6.7150 6.7150 6.9742 6.9742 7.0181 7.0181 7.1965 7.1965 7.5587 7.5587 8.6446 8.6446 8.9736 8.9736 9.2438 9.2438 9.3571 9.3571 9.9492 9.9492 10.1322 10.1322 10.5749 10.5749 11.8098 11.8098 11.8957 11.8957 12.3593 12.3593 13.4500 13.4500 k = 0.5000 0.2361 0.2040 ( 2858 PWs) bands (ev): -16.9660 -16.9660 -3.6930 -3.6930 -2.2527 -2.2527 -1.4645 -1.4645 -0.4004 -0.4004 0.2965 0.2965 5.9069 5.9069 6.3714 6.3714 6.7102 6.7102 6.9945 6.9945 7.0223 7.0223 7.2073 7.2073 7.5454 7.5454 8.6404 8.6404 8.9871 8.9871 9.2782 9.2782 9.3949 9.3949 9.9344 9.9344 10.1441 10.1441 10.5368 10.5368 11.8161 11.8161 11.8902 11.8902 12.3632 12.3632 13.4326 13.4326 k = 0.5000 0.2361 0.1836 ( 2860 PWs) bands (ev): -16.9678 -16.9678 -3.6935 -3.6935 -2.2565 -2.2565 -1.4448 -1.4448 -0.3988 -0.3988 0.2761 0.2761 5.8931 5.8931 6.4026 6.4026 6.7058 6.7058 6.9713 6.9713 7.0649 7.0649 7.2176 7.2176 7.5332 7.5332 8.6361 8.6361 8.9996 8.9996 9.3134 9.3134 9.4315 9.4315 9.9178 9.9178 10.1550 10.1550 10.4997 10.4997 11.7507 11.7507 11.9584 11.9584 12.3625 12.3625 13.4047 13.4048 k = 0.5000 0.2361 0.1632 ( 2862 PWs) bands (ev): -16.9695 -16.9695 -3.6941 -3.6941 -2.2597 -2.2597 -1.4263 -1.4263 -0.3971 -0.3971 0.2566 0.2566 5.8809 5.8809 6.4343 6.4343 6.7017 6.7017 6.9462 6.9462 7.1043 7.1043 7.2273 7.2273 7.5224 7.5224 8.6318 8.6318 9.0111 9.0111 9.3492 9.3492 9.4666 9.4666 9.8994 9.8994 10.1650 10.1650 10.4641 10.4641 11.6891 11.6891 12.0247 12.0247 12.3583 12.3583 13.3711 13.3711 k = 0.5000 0.2361 0.1428 ( 2858 PWs) bands (ev): -16.9710 -16.9710 -3.6947 -3.6947 -2.2624 -2.2624 -1.4094 -1.4094 -0.3952 -0.3952 0.2383 0.2383 5.8702 5.8702 6.4665 6.4665 6.6982 6.6982 6.9196 6.9196 7.1398 7.1398 7.2364 7.2364 7.5130 7.5130 8.6275 8.6275 9.0213 9.0213 9.3855 9.3855 9.5001 9.5001 9.8791 9.8791 10.1741 10.1741 10.4306 10.4306 11.6333 11.6333 12.0865 12.0865 12.3519 12.3519 13.3354 13.3354 k = 0.5000 0.2361 0.1224 ( 2858 PWs) bands (ev): -16.9723 -16.9723 -3.6954 -3.6954 -2.2645 -2.2645 -1.3942 -1.3942 -0.3934 -0.3934 0.2215 0.2215 5.8610 5.8610 6.4991 6.4991 6.6951 6.6951 6.8917 6.8917 7.1708 7.1708 7.2449 7.2449 7.5049 7.5049 8.6235 8.6235 9.0303 9.0303 9.4219 9.4219 9.5313 9.5313 9.8569 9.8569 10.1820 10.1820 10.3997 10.3997 11.5840 11.5840 12.1428 12.1428 12.3444 12.3444 13.3003 13.3003 k = 0.5000 0.2361 0.1020 ( 2858 PWs) bands (ev): -16.9734 -16.9734 -3.6960 -3.6960 -2.2662 -2.2662 -1.3808 -1.3808 -0.3917 -0.3917 0.2066 0.2066 5.8532 5.8532 6.5320 6.5320 6.6925 6.6925 6.8626 6.8626 7.1970 7.1970 7.2528 7.2528 7.4981 7.4981 8.6199 8.6199 9.0381 9.0381 9.4577 9.4577 9.5599 9.5599 9.8328 9.8328 10.1890 10.1890 10.3720 10.3720 11.5415 11.5415 12.1925 12.1925 12.3365 12.3365 13.2679 13.2679 k = 0.5000 0.2361 0.0816 ( 2866 PWs) bands (ev): -16.9743 -16.9743 -3.6966 -3.6966 -2.2675 -2.2675 -1.3696 -1.3696 -0.3901 -0.3901 0.1938 0.1938 5.8469 5.8469 6.5651 6.5651 6.6904 6.6904 6.8326 6.8326 7.2178 7.2178 7.2603 7.2603 7.4927 7.4927 8.6165 8.6165 9.0444 9.0444 9.4922 9.4922 9.5858 9.5858 9.8072 9.8072 10.1947 10.1947 10.3482 10.3482 11.5062 11.5062 12.2348 12.2348 12.3292 12.3292 13.2398 13.2398 k = 0.5000 0.2361 0.0612 ( 2870 PWs) bands (ev): -16.9750 -16.9750 -3.6970 -3.6970 -2.2685 -2.2685 -1.3607 -1.3607 -0.3888 -0.3888 0.1835 0.1835 5.8419 5.8419 6.5979 6.5979 6.6890 6.6890 6.8018 6.8018 7.2329 7.2329 7.2675 7.2675 7.4885 7.4885 8.6139 8.6139 9.0494 9.0494 9.5240 9.5240 9.6091 9.6091 9.7804 9.7804 10.1993 10.1993 10.3287 10.3287 11.4784 11.4784 12.2687 12.2687 12.3231 12.3231 13.2169 13.2169 k = 0.5000 0.2361 0.0408 ( 2886 PWs) bands (ev): -16.9755 -16.9755 -3.6974 -3.6974 -2.2692 -2.2692 -1.3542 -1.3542 -0.3878 -0.3878 0.1760 0.1760 5.8384 5.8384 6.6298 6.6298 6.6885 6.6885 6.7706 6.7706 7.2425 7.2425 7.2738 7.2738 7.4855 7.4855 8.6120 8.6120 9.0529 9.0529 9.5505 9.5505 9.6302 9.6302 9.7534 9.7534 10.2026 10.2026 10.3142 10.3142 11.4584 11.4584 12.2929 12.2929 12.3190 12.3190 13.2000 13.2000 k = 0.5000 0.2361 0.0204 ( 2898 PWs) bands (ev): -16.9758 -16.9758 -3.6976 -3.6976 -2.2695 -2.2695 -1.3503 -1.3503 -0.3871 -0.3871 0.1714 0.1714 5.8363 5.8363 6.6579 6.6579 6.6912 6.6912 6.7400 6.7400 7.2477 7.2477 7.2783 7.2783 7.4836 7.4836 8.6108 8.6108 9.0548 9.0548 9.5684 9.5684 9.6495 9.6495 9.7289 9.7289 10.2047 10.2047 10.3052 10.3052 11.4463 11.4463 12.3056 12.3056 12.3185 12.3185 13.1897 13.1897 k = 0.5000 0.2361 0.0000 ( 2912 PWs) bands (ev): -16.9759 -16.9759 -3.6977 -3.6977 -2.2697 -2.2697 -1.3490 -1.3490 -0.3869 -0.3869 0.1698 0.1698 5.8356 5.8356 6.6700 6.6700 6.7008 6.7008 6.7183 6.7183 7.2492 7.2492 7.2799 7.2799 7.4829 7.4829 8.6104 8.6104 9.0555 9.0555 9.5746 9.5746 9.6596 9.6596 9.7166 9.7166 10.2052 10.2052 10.3021 10.3021 11.4422 11.4422 12.3081 12.3081 12.3201 12.3201 13.1863 13.1863 k = 0.0000 0.0000 1.1709 ( 2866 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6857 -1.6857 0.1241 0.1241 0.3892 0.3892 4.5477 4.5477 4.9400 4.9400 6.8969 6.8969 6.9740 6.9740 7.2831 7.2831 8.0192 8.0192 8.0428 8.0428 8.1720 8.1720 8.3628 8.3628 8.9262 8.9262 8.9481 8.9481 9.0039 9.0039 9.2694 9.2694 9.7193 9.7193 9.9477 9.9477 10.0256 10.0256 14.0453 14.0453 14.7987 14.7987 k = 0.0179 0.0084 1.1709 ( 2862 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6857 -1.6857 0.1242 0.1242 0.3891 0.3891 4.5487 4.5487 4.9385 4.9385 6.8984 6.8984 6.9753 6.9753 7.2821 7.2821 7.9984 7.9984 8.0615 8.0615 8.1729 8.1729 8.3620 8.3620 8.9267 8.9267 8.9481 8.9481 9.0057 9.0057 9.2694 9.2694 9.7163 9.7163 9.9485 9.9485 10.0256 10.0256 14.0502 14.0502 14.8021 14.8021 k = 0.0357 0.0169 1.1709 ( 2862 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6857 -1.6857 0.1247 0.1247 0.3885 0.3885 4.5518 4.5518 4.9339 4.9339 6.9029 6.9029 6.9792 6.9792 7.2793 7.2793 7.9676 7.9676 8.0862 8.0862 8.1756 8.1756 8.3593 8.3593 8.9281 8.9281 8.9481 8.9481 9.0111 9.0111 9.2694 9.2694 9.7075 9.7075 9.9505 9.9505 10.0256 10.0256 14.0646 14.0646 14.8122 14.8122 k = 0.0536 0.0253 1.1709 ( 2862 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6858 -1.6858 0.1254 0.1254 0.3877 0.3877 4.5569 4.5569 4.9265 4.9265 6.9103 6.9103 6.9856 6.9856 7.2745 7.2745 7.9349 7.9349 8.1086 8.1086 8.1804 8.1804 8.3550 8.3550 8.9301 8.9301 8.9480 8.9480 9.0202 9.0202 9.2693 9.2693 9.6934 9.6934 9.9536 9.9536 10.0256 10.0256 14.0885 14.0885 14.8289 14.8289 k = 0.0714 0.0337 1.1709 ( 2854 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6858 -1.6858 0.1265 0.1265 0.3866 0.3866 4.5640 4.5640 4.9164 4.9164 6.9205 6.9205 6.9943 6.9943 7.2678 7.2678 7.9011 7.9011 8.1277 8.1277 8.1877 8.1877 8.3493 8.3493 8.9321 8.9321 8.9480 8.9480 9.0334 9.0334 9.2692 9.2692 9.6744 9.6744 9.9574 9.9574 10.0256 10.0256 14.1217 14.1217 14.8521 14.8521 k = 0.0893 0.0422 1.1709 ( 2856 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6858 -1.6858 0.1277 0.1277 0.3852 0.3852 4.5730 4.5730 4.9038 4.9038 6.9331 6.9331 7.0051 7.0051 7.2593 7.2593 7.8669 7.8669 8.1432 8.1432 8.1971 8.1971 8.3424 8.3424 8.9340 8.9340 8.9478 8.9478 9.0504 9.0504 9.2690 9.2690 9.6512 9.6512 9.9613 9.9613 10.0255 10.0255 14.1640 14.1640 14.8814 14.8814 k = 0.1071 0.0506 1.1709 ( 2860 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6859 -1.6859 0.1291 0.1291 0.3837 0.3837 4.5839 4.5839 4.8889 4.8889 6.9478 6.9478 7.0176 7.0176 7.2490 7.2490 7.8327 7.8327 8.1557 8.1557 8.2082 8.2082 8.3347 8.3347 8.9357 8.9357 8.9476 8.9476 9.0711 9.0711 9.2689 9.2689 9.6244 9.6244 9.9652 9.9652 10.0254 10.0254 14.2149 14.2149 14.9167 14.9167 k = 0.1250 0.0590 1.1709 ( 2852 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6859 -1.6859 0.1306 0.1306 0.3821 0.3821 4.5966 4.5966 4.8721 4.8721 6.9645 6.9645 7.0316 7.0316 7.2372 7.2372 7.7993 7.7993 8.1661 8.1661 8.2196 8.2196 8.3265 8.3265 8.9371 8.9371 8.9475 8.9475 9.0951 9.0951 9.2689 9.2689 9.5947 9.5947 9.9689 9.9689 10.0254 10.0254 14.2741 14.2741 14.9575 14.9575 k = 0.1429 0.0675 1.1709 ( 2852 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6860 -1.6860 0.1321 0.1321 0.3804 0.3804 4.6110 4.6110 4.8536 4.8536 6.9826 6.9826 7.0464 7.0464 7.2238 7.2238 7.7673 7.7673 8.1753 8.1753 8.2300 8.2300 8.3182 8.3182 8.9382 8.9382 8.9474 8.9474 9.1220 9.1220 9.2691 9.2691 9.5624 9.5624 9.9722 9.9722 10.0253 10.0253 14.3409 14.3409 15.0035 15.0035 k = 0.1607 0.0759 1.1709 ( 2848 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6860 -1.6860 0.1335 0.1335 0.3789 0.3789 4.6268 4.6268 4.8339 4.8339 7.0017 7.0017 7.0614 7.0614 7.2090 7.2090 7.7375 7.7375 8.1842 8.1842 8.2382 8.2382 8.3106 8.3106 8.9391 8.9391 8.9473 8.9473 9.1512 9.1512 9.2695 9.2695 9.5281 9.5281 9.9751 9.9751 10.0252 10.0252 14.4146 14.4146 15.0543 15.0543 k = 0.1786 0.0843 1.1709 ( 2848 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6861 -1.6861 0.1349 0.1349 0.3774 0.3774 4.6441 4.6441 4.8132 4.8132 7.0215 7.0215 7.0758 7.0758 7.1930 7.1930 7.7110 7.7110 8.1930 8.1930 8.2433 8.2433 8.3044 8.3044 8.9398 8.9398 8.9472 8.9472 9.1819 9.1819 9.2707 9.2707 9.4923 9.4923 9.9775 9.9775 10.0252 10.0252 14.4942 14.4942 15.1094 15.1094 k = 0.1964 0.0928 1.1709 ( 2854 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6861 -1.6861 0.1360 0.1360 0.3762 0.3762 4.6624 4.6624 4.7920 4.7920 7.0413 7.0413 7.0888 7.0888 7.1760 7.1760 7.6886 7.6886 8.2015 8.2015 8.2447 8.2447 8.3001 8.3001 8.9402 8.9402 8.9471 8.9471 9.2123 9.2123 9.2739 9.2739 9.4555 9.4555 9.9793 9.9793 10.0251 10.0251 14.5776 14.5776 15.1683 15.1683 k = 0.2143 0.1012 1.1709 ( 2854 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6861 -1.6861 0.1368 0.1368 0.3753 0.3753 4.6816 4.6816 4.7706 4.7706 7.0601 7.0601 7.0998 7.0998 7.1587 7.1587 7.6716 7.6716 8.2100 8.2100 8.2424 8.2424 8.2981 8.2981 8.9405 8.9405 8.9471 8.9471 9.2374 9.2374 9.2836 9.2836 9.4184 9.4184 9.9806 9.9806 10.0250 10.0250 14.6609 14.6609 15.2070 15.2070 k = 0.2321 0.1096 1.1709 ( 2852 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6862 -1.6862 0.1373 0.1373 0.3747 0.3747 4.7006 4.7006 4.7503 4.7503 7.0755 7.0755 7.1088 7.1088 7.1423 7.1423 7.6610 7.6610 8.2175 8.2175 8.2380 8.2380 8.2974 8.2974 8.9407 8.9407 8.9471 8.9471 9.2497 9.2497 9.3059 9.3059 9.3824 9.3824 9.9814 9.9814 10.0250 10.0250 14.7335 14.7335 15.1215 15.1215 k = 0.2500 0.1181 1.1709 ( 2832 PWs) bands (ev): -16.8424 -16.8424 -3.8478 -3.8478 -2.1181 -2.1181 -1.6862 -1.6862 0.1375 0.1375 0.3746 0.3746 4.7124 4.7124 4.7381 4.7381 7.0822 7.0822 7.1146 7.1146 7.1328 7.1328 7.6574 7.6574 8.2215 8.2215 8.2351 8.2351 8.2974 8.2974 8.9409 8.9409 8.9473 8.9473 9.2526 9.2526 9.3271 9.3271 9.3580 9.3580 9.9818 9.9818 10.0250 10.0250 14.7668 14.7668 15.0835 15.0835 Writing output data file BaxNiPx2.save init_run : 0.34s CPU 0.48s WALL ( 1 calls) electrons : 211.72s CPU 215.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 211.71s CPU 215.07s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 354 calls) cegterg : 191.90s CPU 194.13s WALL ( 517 calls) Called by sum_band: Called by *egterg: h_psi : 137.62s CPU 139.24s WALL ( 8400 calls) s_psi : 7.41s CPU 7.47s WALL ( 8400 calls) g_psi : 0.17s CPU 0.18s WALL ( 7529 calls) cdiaghg : 50.69s CPU 50.84s WALL ( 7883 calls) cegterg:over : 4.60s CPU 4.69s WALL ( 7529 calls) cegterg:upda : 3.26s CPU 3.65s WALL ( 7529 calls) cegterg:last : 1.99s CPU 2.21s WALL ( 1464 calls) cdiaghg:chol : 2.63s CPU 2.83s WALL ( 7883 calls) cdiaghg:inve : 1.82s CPU 1.85s WALL ( 7883 calls) cdiaghg:para : 2.80s CPU 3.06s WALL ( 15766 calls) Called by h_psi: h_psi:vloc : 122.94s CPU 125.02s WALL ( 8400 calls) h_psi:vnl : 14.51s CPU 14.06s WALL ( 8400 calls) add_vuspsi : 7.87s CPU 7.77s WALL ( 8400 calls) General routines calbec : 6.62s CPU 6.27s WALL ( 8400 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 115.84s CPU 117.76s WALL ( 849636 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.85s WALL ( 708 calls) Parallel routines fft_scatter : 32.21s CPU 33.05s WALL ( 849659 calls) PWSCF : 3m46.93s CPU 4m 8.45s WALL This run was terminated on: 14:20:17 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=