Program PWSCF v.5.1.1 starts on 13Jun2015 at 11:35:23 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./AgF2.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 18 5 943 465 76 Max 29 19 6 947 481 82 Sum 1375 871 259 45395 22777 3755 bravais-lattice index = 14 lattice parameter (alat) = 8.6360 a.u. unit-cell volume = 476.7691 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.636048 celldm(2)= 0.730853 celldm(3)= 1.017505 celldm(4)= 0.095846 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.730853 0.000000 ) a(3) = ( 0.000000 0.097524 1.012821 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.368263 -0.131749 ) b(3) = ( 0.000000 0.000000 0.987341 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 F 7.00 18.99840 F( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4141885 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5064105 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4141885 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5064105 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 346 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0000000 0.0000000 0.0145197), wk = 0.0028902 k( 3) = ( 0.0000000 0.0000000 0.0290394), wk = 0.0028902 k( 4) = ( 0.0000000 0.0000000 0.0435592), wk = 0.0028902 k( 5) = ( 0.0000000 0.0000000 0.0580789), wk = 0.0028902 k( 6) = ( 0.0000000 0.0000000 0.0725986), wk = 0.0028902 k( 7) = ( 0.0000000 0.0000000 0.0871183), wk = 0.0028902 k( 8) = ( 0.0000000 0.0000000 0.1016381), wk = 0.0028902 k( 9) = ( 0.0000000 0.0000000 0.1161578), wk = 0.0028902 k( 10) = ( 0.0000000 0.0000000 0.1306775), wk = 0.0028902 k( 11) = ( 0.0000000 0.0000000 0.1451972), wk = 0.0028902 k( 12) = ( 0.0000000 0.0000000 0.1597170), wk = 0.0028902 k( 13) = ( 0.0000000 0.0000000 0.1742367), wk = 0.0028902 k( 14) = ( 0.0000000 0.0000000 0.1887564), wk = 0.0028902 k( 15) = ( 0.0000000 0.0000000 0.2032761), wk = 0.0028902 k( 16) = ( 0.0000000 0.0000000 0.2177959), wk = 0.0028902 k( 17) = ( 0.0000000 0.0000000 0.2323156), wk = 0.0028902 k( 18) = ( 0.0000000 0.0000000 0.2468353), wk = 0.0028902 k( 19) = ( 0.0000000 0.0000000 0.2613550), wk = 0.0028902 k( 20) = ( 0.0000000 0.0000000 0.2758747), wk = 0.0028902 k( 21) = ( 0.0000000 0.0000000 0.2903945), wk = 0.0028902 k( 22) = ( 0.0000000 0.0000000 0.3049142), wk = 0.0028902 k( 23) = ( 0.0000000 0.0000000 0.3194339), wk = 0.0028902 k( 24) = ( 0.0000000 0.0000000 0.3339536), wk = 0.0028902 k( 25) = ( 0.0000000 0.0000000 0.3484734), wk = 0.0028902 k( 26) = ( 0.0000000 0.0000000 0.3629931), wk = 0.0028902 k( 27) = ( 0.0000000 0.0000000 0.3775128), wk = 0.0028902 k( 28) = ( 0.0000000 0.0000000 0.3920325), wk = 0.0028902 k( 29) = ( 0.0000000 0.0000000 0.4065523), wk = 0.0028902 k( 30) = ( 0.0000000 0.0000000 0.4210720), wk = 0.0028902 k( 31) = ( 0.0000000 0.0000000 0.4355917), wk = 0.0028902 k( 32) = ( 0.0000000 0.0000000 0.4501114), wk = 0.0028902 k( 33) = ( 0.0000000 0.0000000 0.4646312), wk = 0.0028902 k( 34) = ( 0.0000000 0.0000000 0.4791509), wk = 0.0028902 k( 35) = ( 0.0000000 0.0000000 0.4936706), wk = 0.0028902 k( 36) = ( 0.0000000 0.0000000 0.4936706), wk = 0.0028902 k( 37) = ( 0.0000000 0.0142875 0.4936706), wk = 0.0028902 k( 38) = ( 0.0000000 0.0285751 0.4936706), wk = 0.0028902 k( 39) = ( 0.0000000 0.0428626 0.4936706), wk = 0.0028902 k( 40) = ( 0.0000000 0.0571502 0.4936706), wk = 0.0028902 k( 41) = ( 0.0000000 0.0714377 0.4936706), wk = 0.0028902 k( 42) = ( 0.0000000 0.0857253 0.4936706), wk = 0.0028902 k( 43) = ( 0.0000000 0.1000128 0.4936706), wk = 0.0028902 k( 44) = ( 0.0000000 0.1143004 0.4936706), wk = 0.0028902 k( 45) = ( 0.0000000 0.1285879 0.4936706), wk = 0.0028902 k( 46) = ( 0.0000000 0.1428755 0.4936706), wk = 0.0028902 k( 47) = ( 0.0000000 0.1571630 0.4936706), wk = 0.0028902 k( 48) = ( 0.0000000 0.1714506 0.4936706), wk = 0.0028902 k( 49) = ( 0.0000000 0.1857381 0.4936706), wk = 0.0028902 k( 50) = ( 0.0000000 0.2000257 0.4936706), wk = 0.0028902 k( 51) = ( 0.0000000 0.2143132 0.4936706), wk = 0.0028902 k( 52) = ( 0.0000000 0.2286008 0.4936706), wk = 0.0028902 k( 53) = ( 0.0000000 0.2428883 0.4936706), wk = 0.0028902 k( 54) = ( 0.0000000 0.2571759 0.4936706), wk = 0.0028902 k( 55) = ( 0.0000000 0.2714634 0.4936706), wk = 0.0028902 k( 56) = ( 0.0000000 0.2857509 0.4936706), wk = 0.0028902 k( 57) = ( 0.0000000 0.3000385 0.4936706), wk = 0.0028902 k( 58) = ( 0.0000000 0.3143261 0.4936706), wk = 0.0028902 k( 59) = ( 0.0000000 0.3286136 0.4936706), wk = 0.0028902 k( 60) = ( 0.0000000 0.3429011 0.4936706), wk = 0.0028902 k( 61) = ( 0.0000000 0.3571887 0.4936706), wk = 0.0028902 k( 62) = ( 0.0000000 0.3714762 0.4936706), wk = 0.0028902 k( 63) = ( 0.0000000 0.3857638 0.4936706), wk = 0.0028902 k( 64) = ( 0.0000000 0.4000513 0.4936706), wk = 0.0028902 k( 65) = ( 0.0000000 0.4143389 0.4936706), wk = 0.0028902 k( 66) = ( 0.0000000 0.4286264 0.4936706), wk = 0.0028902 k( 67) = ( 0.0000000 0.4429140 0.4936706), wk = 0.0028902 k( 68) = ( 0.0000000 0.4572015 0.4936706), wk = 0.0028902 k( 69) = ( 0.0000000 0.4714891 0.4936706), wk = 0.0028902 k( 70) = ( 0.0000000 0.4857766 0.4936706), wk = 0.0028902 k( 71) = ( 0.0000000 0.5000642 0.4936706), wk = 0.0028902 k( 72) = ( 0.0000000 0.5143517 0.4936706), wk = 0.0028902 k( 73) = ( 0.0000000 0.5286393 0.4936706), wk = 0.0028902 k( 74) = ( 0.0000000 0.5429268 0.4936706), wk = 0.0028902 k( 75) = ( 0.0000000 0.5572144 0.4936706), wk = 0.0028902 k( 76) = ( 0.0000000 0.5715019 0.4936706), wk = 0.0028902 k( 77) = ( 0.0000000 0.5857895 0.4936706), wk = 0.0028902 k( 78) = ( 0.0000000 0.6000770 0.4936706), wk = 0.0028902 k( 79) = ( 0.0000000 0.6143646 0.4936706), wk = 0.0028902 k( 80) = ( 0.0000000 0.6286521 0.4936706), wk = 0.0028902 k( 81) = ( 0.0000000 0.6429396 0.4936706), wk = 0.0028902 k( 82) = ( 0.0000000 0.6429396 0.4936706), wk = 0.0028902 k( 83) = ( 0.0000000 0.6498050 0.4826915), wk = 0.0028902 k( 84) = ( 0.0000000 0.6566703 0.4717125), wk = 0.0028902 k( 85) = ( 0.0000000 0.6635357 0.4607334), wk = 0.0028902 k( 86) = ( 0.0000000 0.6704010 0.4497543), wk = 0.0028902 k( 87) = ( 0.0000000 0.6772664 0.4387753), wk = 0.0028902 k( 88) = ( 0.0000000 0.6841317 0.4277962), wk = 0.0028902 k( 89) = ( 0.0000000 0.6841317 0.4277962), wk = 0.0028902 k( 90) = ( 0.0142857 0.6841317 0.4277962), wk = 0.0028902 k( 91) = ( 0.0285714 0.6841317 0.4277962), wk = 0.0028902 k( 92) = ( 0.0428571 0.6841317 0.4277962), wk = 0.0028902 k( 93) = ( 0.0571429 0.6841317 0.4277962), wk = 0.0028902 k( 94) = ( 0.0714286 0.6841317 0.4277962), wk = 0.0028902 k( 95) = ( 0.0857143 0.6841317 0.4277962), wk = 0.0028902 k( 96) = ( 0.1000000 0.6841317 0.4277962), wk = 0.0028902 k( 97) = ( 0.1142857 0.6841317 0.4277962), wk = 0.0028902 k( 98) = ( 0.1285714 0.6841317 0.4277962), wk = 0.0028902 k( 99) = ( 0.1428571 0.6841317 0.4277962), wk = 0.0028902 k( 100) = ( 0.1571429 0.6841317 0.4277962), wk = 0.0028902 k( 101) = ( 0.1714286 0.6841317 0.4277962), wk = 0.0028902 k( 102) = ( 0.1857143 0.6841317 0.4277962), wk = 0.0028902 k( 103) = ( 0.2000000 0.6841317 0.4277962), wk = 0.0028902 k( 104) = ( 0.2142857 0.6841317 0.4277962), wk = 0.0028902 k( 105) = ( 0.2285714 0.6841317 0.4277962), wk = 0.0028902 k( 106) = ( 0.2428571 0.6841317 0.4277962), wk = 0.0028902 k( 107) = ( 0.2571429 0.6841317 0.4277962), wk = 0.0028902 k( 108) = ( 0.2714286 0.6841317 0.4277962), wk = 0.0028902 k( 109) = ( 0.2857143 0.6841317 0.4277962), wk = 0.0028902 k( 110) = ( 0.3000000 0.6841317 0.4277962), wk = 0.0028902 k( 111) = ( 0.3142857 0.6841317 0.4277962), wk = 0.0028902 k( 112) = ( 0.3285714 0.6841317 0.4277962), wk = 0.0028902 k( 113) = ( 0.3428571 0.6841317 0.4277962), wk = 0.0028902 k( 114) = ( 0.3571429 0.6841317 0.4277962), wk = 0.0028902 k( 115) = ( 0.3714286 0.6841317 0.4277962), wk = 0.0028902 k( 116) = ( 0.3857143 0.6841317 0.4277962), wk = 0.0028902 k( 117) = ( 0.4000000 0.6841317 0.4277962), wk = 0.0028902 k( 118) = ( 0.4142857 0.6841317 0.4277962), wk = 0.0028902 k( 119) = ( 0.4285714 0.6841317 0.4277962), wk = 0.0028902 k( 120) = ( 0.4428571 0.6841317 0.4277962), wk = 0.0028902 k( 121) = ( 0.4571429 0.6841317 0.4277962), wk = 0.0028902 k( 122) = ( 0.4714286 0.6841317 0.4277962), wk = 0.0028902 k( 123) = ( 0.4857143 0.6841317 0.4277962), wk = 0.0028902 k( 124) = ( 0.5000000 0.6841317 0.4277962), wk = 0.0028902 k( 125) = ( 0.5000000 0.6841317 0.4277962), wk = 0.0028902 k( 126) = ( 0.5000000 0.6909971 0.4168171), wk = 0.0028902 k( 127) = ( 0.5000000 0.6978624 0.4058381), wk = 0.0028902 k( 128) = ( 0.5000000 0.7047278 0.3948590), wk = 0.0028902 k( 129) = ( 0.5000000 0.7115931 0.3838800), wk = 0.0028902 k( 130) = ( 0.5000000 0.7184585 0.3729009), wk = 0.0028902 k( 131) = ( 0.5000000 0.7253238 0.3619218), wk = 0.0028902 k( 132) = ( 0.5000000 0.7253238 0.3619218), wk = 0.0028902 k( 133) = ( 0.5000000 0.7239508 0.3476620), wk = 0.0028902 k( 134) = ( 0.5000000 0.7225777 0.3334021), wk = 0.0028902 k( 135) = ( 0.5000000 0.7212046 0.3191422), wk = 0.0028902 k( 136) = ( 0.5000000 0.7198316 0.3048823), wk = 0.0028902 k( 137) = ( 0.5000000 0.7184585 0.2906225), wk = 0.0028902 k( 138) = ( 0.5000000 0.7170854 0.2763626), wk = 0.0028902 k( 139) = ( 0.5000000 0.7157123 0.2621027), wk = 0.0028902 k( 140) = ( 0.5000000 0.7143393 0.2478428), wk = 0.0028902 k( 141) = ( 0.5000000 0.7129662 0.2335830), wk = 0.0028902 k( 142) = ( 0.5000000 0.7115931 0.2193231), wk = 0.0028902 k( 143) = ( 0.5000000 0.7102201 0.2050632), wk = 0.0028902 k( 144) = ( 0.5000000 0.7088470 0.1908033), wk = 0.0028902 k( 145) = ( 0.5000000 0.7074739 0.1765435), wk = 0.0028902 k( 146) = ( 0.5000000 0.7061008 0.1622836), wk = 0.0028902 k( 147) = ( 0.5000000 0.7047278 0.1480237), wk = 0.0028902 k( 148) = ( 0.5000000 0.7033547 0.1337638), wk = 0.0028902 k( 149) = ( 0.5000000 0.7019816 0.1195040), wk = 0.0028902 k( 150) = ( 0.5000000 0.7006086 0.1052441), wk = 0.0028902 k( 151) = ( 0.5000000 0.6992355 0.0909842), wk = 0.0028902 k( 152) = ( 0.5000000 0.6978624 0.0767243), wk = 0.0028902 k( 153) = ( 0.5000000 0.6964894 0.0624645), wk = 0.0028902 k( 154) = ( 0.5000000 0.6951163 0.0482046), wk = 0.0028902 k( 155) = ( 0.5000000 0.6937432 0.0339447), wk = 0.0028902 k( 156) = ( 0.5000000 0.6923702 0.0196849), wk = 0.0028902 k( 157) = ( 0.5000000 0.6909971 0.0054250), wk = 0.0028902 k( 158) = ( 0.5000000 0.6896240 -0.0088349), wk = 0.0028902 k( 159) = ( 0.5000000 0.6882509 -0.0230948), wk = 0.0028902 k( 160) = ( 0.5000000 0.6868779 -0.0373546), wk = 0.0028902 k( 161) = ( 0.5000000 0.6855048 -0.0516145), wk = 0.0028902 k( 162) = ( 0.5000000 0.6841317 -0.0658744), wk = 0.0028902 k( 163) = ( 0.5000000 0.6841317 -0.0658744), wk = 0.0028902 k( 164) = ( 0.4857143 0.6841317 -0.0658744), wk = 0.0028902 k( 165) = ( 0.4714286 0.6841317 -0.0658744), wk = 0.0028902 k( 166) = ( 0.4571429 0.6841317 -0.0658744), wk = 0.0028902 k( 167) = ( 0.4428571 0.6841317 -0.0658744), wk = 0.0028902 k( 168) = ( 0.4285714 0.6841317 -0.0658744), wk = 0.0028902 k( 169) = ( 0.4142857 0.6841317 -0.0658744), wk = 0.0028902 k( 170) = ( 0.4000000 0.6841317 -0.0658744), wk = 0.0028902 k( 171) = ( 0.3857143 0.6841317 -0.0658744), wk = 0.0028902 k( 172) = ( 0.3714286 0.6841317 -0.0658744), wk = 0.0028902 k( 173) = ( 0.3571429 0.6841317 -0.0658744), wk = 0.0028902 k( 174) = ( 0.3428571 0.6841317 -0.0658744), wk = 0.0028902 k( 175) = ( 0.3285714 0.6841317 -0.0658744), wk = 0.0028902 k( 176) = ( 0.3142857 0.6841317 -0.0658744), wk = 0.0028902 k( 177) = ( 0.3000000 0.6841317 -0.0658744), wk = 0.0028902 k( 178) = ( 0.2857143 0.6841317 -0.0658744), wk = 0.0028902 k( 179) = ( 0.2714286 0.6841317 -0.0658744), wk = 0.0028902 k( 180) = ( 0.2571429 0.6841317 -0.0658744), wk = 0.0028902 k( 181) = ( 0.2428571 0.6841317 -0.0658744), wk = 0.0028902 k( 182) = ( 0.2285714 0.6841317 -0.0658744), wk = 0.0028902 k( 183) = ( 0.2142857 0.6841317 -0.0658744), wk = 0.0028902 k( 184) = ( 0.2000000 0.6841317 -0.0658744), wk = 0.0028902 k( 185) = ( 0.1857143 0.6841317 -0.0658744), wk = 0.0028902 k( 186) = ( 0.1714286 0.6841317 -0.0658744), wk = 0.0028902 k( 187) = ( 0.1571429 0.6841317 -0.0658744), wk = 0.0028902 k( 188) = ( 0.1428571 0.6841317 -0.0658744), wk = 0.0028902 k( 189) = ( 0.1285714 0.6841317 -0.0658744), wk = 0.0028902 k( 190) = ( 0.1142857 0.6841317 -0.0658744), wk = 0.0028902 k( 191) = ( 0.1000000 0.6841317 -0.0658744), wk = 0.0028902 k( 192) = ( 0.0857143 0.6841317 -0.0658744), wk = 0.0028902 k( 193) = ( 0.0714286 0.6841317 -0.0658744), wk = 0.0028902 k( 194) = ( 0.0571429 0.6841317 -0.0658744), wk = 0.0028902 k( 195) = ( 0.0428571 0.6841317 -0.0658744), wk = 0.0028902 k( 196) = ( 0.0285714 0.6841317 -0.0658744), wk = 0.0028902 k( 197) = ( 0.0142857 0.6841317 -0.0658744), wk = 0.0028902 k( 198) = ( 0.0000000 0.6841317 -0.0658744), wk = 0.0028902 k( 199) = ( 0.0000000 0.6841317 -0.0658744), wk = 0.0028902 k( 200) = ( 0.0000000 0.6855048 -0.0516145), wk = 0.0028902 k( 201) = ( 0.0000000 0.6868779 -0.0373546), wk = 0.0028902 k( 202) = ( 0.0000000 0.6882509 -0.0230948), wk = 0.0028902 k( 203) = ( 0.0000000 0.6896240 -0.0088349), wk = 0.0028902 k( 204) = ( 0.0000000 0.6909971 0.0054250), wk = 0.0028902 k( 205) = ( 0.0000000 0.6923702 0.0196849), wk = 0.0028902 k( 206) = ( 0.0000000 0.6937432 0.0339447), wk = 0.0028902 k( 207) = ( 0.0000000 0.6951163 0.0482046), wk = 0.0028902 k( 208) = ( 0.0000000 0.6964894 0.0624645), wk = 0.0028902 k( 209) = ( 0.0000000 0.6978624 0.0767243), wk = 0.0028902 k( 210) = ( 0.0000000 0.6992355 0.0909842), wk = 0.0028902 k( 211) = ( 0.0000000 0.7006086 0.1052441), wk = 0.0028902 k( 212) = ( 0.0000000 0.7019816 0.1195040), wk = 0.0028902 k( 213) = ( 0.0000000 0.7033547 0.1337638), wk = 0.0028902 k( 214) = ( 0.0000000 0.7047278 0.1480237), wk = 0.0028902 k( 215) = ( 0.0000000 0.7061008 0.1622836), wk = 0.0028902 k( 216) = ( 0.0000000 0.7074739 0.1765435), wk = 0.0028902 k( 217) = ( 0.0000000 0.7088470 0.1908033), wk = 0.0028902 k( 218) = ( 0.0000000 0.7102201 0.2050632), wk = 0.0028902 k( 219) = ( 0.0000000 0.7115931 0.2193231), wk = 0.0028902 k( 220) = ( 0.0000000 0.7129662 0.2335830), wk = 0.0028902 k( 221) = ( 0.0000000 0.7143393 0.2478428), wk = 0.0028902 k( 222) = ( 0.0000000 0.7157123 0.2621027), wk = 0.0028902 k( 223) = ( 0.0000000 0.7170854 0.2763626), wk = 0.0028902 k( 224) = ( 0.0000000 0.7184585 0.2906225), wk = 0.0028902 k( 225) = ( 0.0000000 0.7198316 0.3048823), wk = 0.0028902 k( 226) = ( 0.0000000 0.7212046 0.3191422), wk = 0.0028902 k( 227) = ( 0.0000000 0.7225777 0.3334021), wk = 0.0028902 k( 228) = ( 0.0000000 0.7239508 0.3476620), wk = 0.0028902 k( 229) = ( 0.0000000 0.7253238 0.3619218), wk = 0.0028902 k( 230) = ( 0.5000000 0.6429396 0.4936706), wk = 0.0028902 k( 231) = ( 0.5000000 0.6286521 0.4936706), wk = 0.0028902 k( 232) = ( 0.5000000 0.6143646 0.4936706), wk = 0.0028902 k( 233) = ( 0.5000000 0.6000770 0.4936706), wk = 0.0028902 k( 234) = ( 0.5000000 0.5857895 0.4936706), wk = 0.0028902 k( 235) = ( 0.5000000 0.5715019 0.4936706), wk = 0.0028902 k( 236) = ( 0.5000000 0.5572144 0.4936706), wk = 0.0028902 k( 237) = ( 0.5000000 0.5429268 0.4936706), wk = 0.0028902 k( 238) = ( 0.5000000 0.5286393 0.4936706), wk = 0.0028902 k( 239) = ( 0.5000000 0.5143517 0.4936706), wk = 0.0028902 k( 240) = ( 0.5000000 0.5000642 0.4936706), wk = 0.0028902 k( 241) = ( 0.5000000 0.4857766 0.4936706), wk = 0.0028902 k( 242) = ( 0.5000000 0.4714891 0.4936706), wk = 0.0028902 k( 243) = ( 0.5000000 0.4572015 0.4936706), wk = 0.0028902 k( 244) = ( 0.5000000 0.4429140 0.4936706), wk = 0.0028902 k( 245) = ( 0.5000000 0.4286264 0.4936706), wk = 0.0028902 k( 246) = ( 0.5000000 0.4143389 0.4936706), wk = 0.0028902 k( 247) = ( 0.5000000 0.4000513 0.4936706), wk = 0.0028902 k( 248) = ( 0.5000000 0.3857638 0.4936706), wk = 0.0028902 k( 249) = ( 0.5000000 0.3714762 0.4936706), wk = 0.0028902 k( 250) = ( 0.5000000 0.3571887 0.4936706), wk = 0.0028902 k( 251) = ( 0.5000000 0.3429011 0.4936706), wk = 0.0028902 k( 252) = ( 0.5000000 0.3286136 0.4936706), wk = 0.0028902 k( 253) = ( 0.5000000 0.3143261 0.4936706), wk = 0.0028902 k( 254) = ( 0.5000000 0.3000385 0.4936706), wk = 0.0028902 k( 255) = ( 0.5000000 0.2857509 0.4936706), wk = 0.0028902 k( 256) = ( 0.5000000 0.2714634 0.4936706), wk = 0.0028902 k( 257) = ( 0.5000000 0.2571759 0.4936706), wk = 0.0028902 k( 258) = ( 0.5000000 0.2428883 0.4936706), wk = 0.0028902 k( 259) = ( 0.5000000 0.2286008 0.4936706), wk = 0.0028902 k( 260) = ( 0.5000000 0.2143132 0.4936706), wk = 0.0028902 k( 261) = ( 0.5000000 0.2000257 0.4936706), wk = 0.0028902 k( 262) = ( 0.5000000 0.1857381 0.4936706), wk = 0.0028902 k( 263) = ( 0.5000000 0.1714506 0.4936706), wk = 0.0028902 k( 264) = ( 0.5000000 0.1571630 0.4936706), wk = 0.0028902 k( 265) = ( 0.5000000 0.1428755 0.4936706), wk = 0.0028902 k( 266) = ( 0.5000000 0.1285879 0.4936706), wk = 0.0028902 k( 267) = ( 0.5000000 0.1143004 0.4936706), wk = 0.0028902 k( 268) = ( 0.5000000 0.1000128 0.4936706), wk = 0.0028902 k( 269) = ( 0.5000000 0.0857253 0.4936706), wk = 0.0028902 k( 270) = ( 0.5000000 0.0714377 0.4936706), wk = 0.0028902 k( 271) = ( 0.5000000 0.0571502 0.4936706), wk = 0.0028902 k( 272) = ( 0.5000000 0.0428626 0.4936706), wk = 0.0028902 k( 273) = ( 0.5000000 0.0285751 0.4936706), wk = 0.0028902 k( 274) = ( 0.5000000 0.0142875 0.4936706), wk = 0.0028902 k( 275) = ( 0.5000000 -0.0000000 0.4936706), wk = 0.0028902 k( 276) = ( 0.5000000 -0.0000000 0.4936706), wk = 0.0028902 k( 277) = ( 0.5000000 -0.0000000 0.4791509), wk = 0.0028902 k( 278) = ( 0.5000000 -0.0000000 0.4646312), wk = 0.0028902 k( 279) = ( 0.5000000 -0.0000000 0.4501114), wk = 0.0028902 k( 280) = ( 0.5000000 -0.0000000 0.4355917), wk = 0.0028902 k( 281) = ( 0.5000000 -0.0000000 0.4210720), wk = 0.0028902 k( 282) = ( 0.5000000 -0.0000000 0.4065523), wk = 0.0028902 k( 283) = ( 0.5000000 -0.0000000 0.3920325), wk = 0.0028902 k( 284) = ( 0.5000000 -0.0000000 0.3775128), wk = 0.0028902 k( 285) = ( 0.5000000 -0.0000000 0.3629931), wk = 0.0028902 k( 286) = ( 0.5000000 -0.0000000 0.3484734), wk = 0.0028902 k( 287) = ( 0.5000000 -0.0000000 0.3339536), wk = 0.0028902 k( 288) = ( 0.5000000 -0.0000000 0.3194339), wk = 0.0028902 k( 289) = ( 0.5000000 -0.0000000 0.3049142), wk = 0.0028902 k( 290) = ( 0.5000000 -0.0000000 0.2903945), wk = 0.0028902 k( 291) = ( 0.5000000 -0.0000000 0.2758747), wk = 0.0028902 k( 292) = ( 0.5000000 -0.0000000 0.2613550), wk = 0.0028902 k( 293) = ( 0.5000000 -0.0000000 0.2468353), wk = 0.0028902 k( 294) = ( 0.5000000 -0.0000000 0.2323156), wk = 0.0028902 k( 295) = ( 0.5000000 -0.0000000 0.2177959), wk = 0.0028902 k( 296) = ( 0.5000000 -0.0000000 0.2032761), wk = 0.0028902 k( 297) = ( 0.5000000 -0.0000000 0.1887564), wk = 0.0028902 k( 298) = ( 0.5000000 -0.0000000 0.1742367), wk = 0.0028902 k( 299) = ( 0.5000000 -0.0000000 0.1597170), wk = 0.0028902 k( 300) = ( 0.5000000 -0.0000000 0.1451972), wk = 0.0028902 k( 301) = ( 0.5000000 -0.0000000 0.1306775), wk = 0.0028902 k( 302) = ( 0.5000000 -0.0000000 0.1161578), wk = 0.0028902 k( 303) = ( 0.5000000 -0.0000000 0.1016381), wk = 0.0028902 k( 304) = ( 0.5000000 -0.0000000 0.0871183), wk = 0.0028902 k( 305) = ( 0.5000000 -0.0000000 0.0725986), wk = 0.0028902 k( 306) = ( 0.5000000 -0.0000000 0.0580789), wk = 0.0028902 k( 307) = ( 0.5000000 -0.0000000 0.0435592), wk = 0.0028902 k( 308) = ( 0.5000000 -0.0000000 0.0290394), wk = 0.0028902 k( 309) = ( 0.5000000 -0.0000000 0.0145197), wk = 0.0028902 k( 310) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0028902 k( 311) = ( 0.0000000 0.0000000 0.4936706), wk = 0.0028902 k( 312) = ( 0.0142857 -0.0000000 0.4936706), wk = 0.0028902 k( 313) = ( 0.0285714 -0.0000000 0.4936706), wk = 0.0028902 k( 314) = ( 0.0428571 -0.0000000 0.4936706), wk = 0.0028902 k( 315) = ( 0.0571429 -0.0000000 0.4936706), wk = 0.0028902 k( 316) = ( 0.0714286 -0.0000000 0.4936706), wk = 0.0028902 k( 317) = ( 0.0857143 -0.0000000 0.4936706), wk = 0.0028902 k( 318) = ( 0.1000000 -0.0000000 0.4936706), wk = 0.0028902 k( 319) = ( 0.1142857 -0.0000000 0.4936706), wk = 0.0028902 k( 320) = ( 0.1285714 -0.0000000 0.4936706), wk = 0.0028902 k( 321) = ( 0.1428571 -0.0000000 0.4936706), wk = 0.0028902 k( 322) = ( 0.1571429 -0.0000000 0.4936706), wk = 0.0028902 k( 323) = ( 0.1714286 -0.0000000 0.4936706), wk = 0.0028902 k( 324) = ( 0.1857143 -0.0000000 0.4936706), wk = 0.0028902 k( 325) = ( 0.2000000 -0.0000000 0.4936706), wk = 0.0028902 k( 326) = ( 0.2142857 -0.0000000 0.4936706), wk = 0.0028902 k( 327) = ( 0.2285714 -0.0000000 0.4936706), wk = 0.0028902 k( 328) = ( 0.2428571 -0.0000000 0.4936706), wk = 0.0028902 k( 329) = ( 0.2571429 -0.0000000 0.4936706), wk = 0.0028902 k( 330) = ( 0.2714286 -0.0000000 0.4936706), wk = 0.0028902 k( 331) = ( 0.2857143 -0.0000000 0.4936706), wk = 0.0028902 k( 332) = ( 0.3000000 -0.0000000 0.4936706), wk = 0.0028902 k( 333) = ( 0.3142857 -0.0000000 0.4936706), wk = 0.0028902 k( 334) = ( 0.3285714 -0.0000000 0.4936706), wk = 0.0028902 k( 335) = ( 0.3428571 -0.0000000 0.4936706), wk = 0.0028902 k( 336) = ( 0.3571429 -0.0000000 0.4936706), wk = 0.0028902 k( 337) = ( 0.3714286 -0.0000000 0.4936706), wk = 0.0028902 k( 338) = ( 0.3857143 -0.0000000 0.4936706), wk = 0.0028902 k( 339) = ( 0.4000000 -0.0000000 0.4936706), wk = 0.0028902 k( 340) = ( 0.4142857 -0.0000000 0.4936706), wk = 0.0028902 k( 341) = ( 0.4285714 -0.0000000 0.4936706), wk = 0.0028902 k( 342) = ( 0.4428571 -0.0000000 0.4936706), wk = 0.0028902 k( 343) = ( 0.4571429 -0.0000000 0.4936706), wk = 0.0028902 k( 344) = ( 0.4714286 -0.0000000 0.4936706), wk = 0.0028902 k( 345) = ( 0.4857143 -0.0000000 0.4936706), wk = 0.0028902 k( 346) = ( 0.5000000 -0.0000000 0.4936706), wk = 0.0028902 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0000000 0.0000000 0.0147059), wk = 0.0028902 k( 3) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0028902 k( 4) = ( 0.0000000 0.0000000 0.0441176), wk = 0.0028902 k( 5) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0028902 k( 6) = ( 0.0000000 0.0000000 0.0735294), wk = 0.0028902 k( 7) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0028902 k( 8) = ( 0.0000000 0.0000000 0.1029412), wk = 0.0028902 k( 9) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0028902 k( 10) = ( 0.0000000 0.0000000 0.1323529), wk = 0.0028902 k( 11) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0028902 k( 12) = ( 0.0000000 0.0000000 0.1617647), wk = 0.0028902 k( 13) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0028902 k( 14) = ( 0.0000000 0.0000000 0.1911765), wk = 0.0028902 k( 15) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0028902 k( 16) = ( 0.0000000 0.0000000 0.2205882), wk = 0.0028902 k( 17) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0028902 k( 18) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028902 k( 19) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0028902 k( 20) = ( 0.0000000 0.0000000 0.2794118), wk = 0.0028902 k( 21) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0028902 k( 22) = ( 0.0000000 0.0000000 0.3088235), wk = 0.0028902 k( 23) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0028902 k( 24) = ( 0.0000000 0.0000000 0.3382353), wk = 0.0028902 k( 25) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0028902 k( 26) = ( 0.0000000 0.0000000 0.3676471), wk = 0.0028902 k( 27) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0028902 k( 28) = ( 0.0000000 0.0000000 0.3970588), wk = 0.0028902 k( 29) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0028902 k( 30) = ( 0.0000000 0.0000000 0.4264706), wk = 0.0028902 k( 31) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0028902 k( 32) = ( 0.0000000 0.0000000 0.4558823), wk = 0.0028902 k( 33) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0028902 k( 34) = ( 0.0000000 0.0000000 0.4852941), wk = 0.0028902 k( 35) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028902 k( 36) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028902 k( 37) = ( 0.0000000 0.0104421 0.5013934), wk = 0.0028902 k( 38) = ( 0.0000000 0.0208842 0.5027867), wk = 0.0028902 k( 39) = ( 0.0000000 0.0313263 0.5041801), wk = 0.0028902 k( 40) = ( 0.0000000 0.0417684 0.5055735), wk = 0.0028902 k( 41) = ( 0.0000000 0.0522105 0.5069669), wk = 0.0028902 k( 42) = ( 0.0000000 0.0626526 0.5083602), wk = 0.0028902 k( 43) = ( 0.0000000 0.0730947 0.5097536), wk = 0.0028902 k( 44) = ( 0.0000000 0.0835368 0.5111470), wk = 0.0028902 k( 45) = ( 0.0000000 0.0939789 0.5125403), wk = 0.0028902 k( 46) = ( 0.0000000 0.1044210 0.5139337), wk = 0.0028902 k( 47) = ( 0.0000000 0.1148631 0.5153271), wk = 0.0028902 k( 48) = ( 0.0000000 0.1253052 0.5167205), wk = 0.0028902 k( 49) = ( 0.0000000 0.1357473 0.5181138), wk = 0.0028902 k( 50) = ( 0.0000000 0.1461894 0.5195072), wk = 0.0028902 k( 51) = ( 0.0000000 0.1566315 0.5209006), wk = 0.0028902 k( 52) = ( 0.0000000 0.1670736 0.5222940), wk = 0.0028902 k( 53) = ( 0.0000000 0.1775157 0.5236873), wk = 0.0028902 k( 54) = ( 0.0000000 0.1879579 0.5250807), wk = 0.0028902 k( 55) = ( 0.0000000 0.1983999 0.5264741), wk = 0.0028902 k( 56) = ( 0.0000000 0.2088421 0.5278675), wk = 0.0028902 k( 57) = ( 0.0000000 0.2192842 0.5292608), wk = 0.0028902 k( 58) = ( 0.0000000 0.2297263 0.5306542), wk = 0.0028902 k( 59) = ( 0.0000000 0.2401684 0.5320476), wk = 0.0028902 k( 60) = ( 0.0000000 0.2506105 0.5334410), wk = 0.0028902 k( 61) = ( 0.0000000 0.2610526 0.5348343), wk = 0.0028902 k( 62) = ( 0.0000000 0.2714947 0.5362277), wk = 0.0028902 k( 63) = ( 0.0000000 0.2819368 0.5376211), wk = 0.0028902 k( 64) = ( 0.0000000 0.2923789 0.5390144), wk = 0.0028902 k( 65) = ( 0.0000000 0.3028210 0.5404078), wk = 0.0028902 k( 66) = ( 0.0000000 0.3132631 0.5418012), wk = 0.0028902 k( 67) = ( 0.0000000 0.3237052 0.5431946), wk = 0.0028902 k( 68) = ( 0.0000000 0.3341473 0.5445879), wk = 0.0028902 k( 69) = ( 0.0000000 0.3445894 0.5459813), wk = 0.0028902 k( 70) = ( 0.0000000 0.3550315 0.5473747), wk = 0.0028902 k( 71) = ( 0.0000000 0.3654736 0.5487680), wk = 0.0028902 k( 72) = ( 0.0000000 0.3759157 0.5501614), wk = 0.0028902 k( 73) = ( 0.0000000 0.3863578 0.5515548), wk = 0.0028902 k( 74) = ( 0.0000000 0.3967999 0.5529482), wk = 0.0028902 k( 75) = ( 0.0000000 0.4072420 0.5543415), wk = 0.0028902 k( 76) = ( 0.0000000 0.4176841 0.5557349), wk = 0.0028902 k( 77) = ( 0.0000000 0.4281262 0.5571283), wk = 0.0028902 k( 78) = ( 0.0000000 0.4385683 0.5585217), wk = 0.0028902 k( 79) = ( 0.0000000 0.4490104 0.5599150), wk = 0.0028902 k( 80) = ( 0.0000000 0.4594525 0.5613084), wk = 0.0028902 k( 81) = ( 0.0000000 0.4698946 0.5627018), wk = 0.0028902 k( 82) = ( 0.0000000 0.4698946 0.5627018), wk = 0.0028902 k( 83) = ( 0.0000000 0.4749122 0.5522515), wk = 0.0028902 k( 84) = ( 0.0000000 0.4799297 0.5418012), wk = 0.0028902 k( 85) = ( 0.0000000 0.4849473 0.5313509), wk = 0.0028902 k( 86) = ( 0.0000000 0.4899649 0.5209006), wk = 0.0028902 k( 87) = ( 0.0000000 0.4949824 0.5104503), wk = 0.0028902 k( 88) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0028902 k( 89) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0028902 k( 90) = ( 0.0142857 0.5000000 0.5000000), wk = 0.0028902 k( 91) = ( 0.0285714 0.5000000 0.5000000), wk = 0.0028902 k( 92) = ( 0.0428571 0.5000000 0.5000000), wk = 0.0028902 k( 93) = ( 0.0571429 0.5000000 0.5000000), wk = 0.0028902 k( 94) = ( 0.0714286 0.5000000 0.5000000), wk = 0.0028902 k( 95) = ( 0.0857143 0.5000000 0.5000000), wk = 0.0028902 k( 96) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0028902 k( 97) = ( 0.1142857 0.5000000 0.5000000), wk = 0.0028902 k( 98) = ( 0.1285714 0.5000000 0.5000000), wk = 0.0028902 k( 99) = ( 0.1428571 0.5000000 0.5000000), wk = 0.0028902 k( 100) = ( 0.1571429 0.5000000 0.5000000), wk = 0.0028902 k( 101) = ( 0.1714286 0.5000000 0.5000000), wk = 0.0028902 k( 102) = ( 0.1857143 0.5000000 0.5000000), wk = 0.0028902 k( 103) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0028902 k( 104) = ( 0.2142857 0.5000000 0.5000000), wk = 0.0028902 k( 105) = ( 0.2285714 0.5000000 0.5000000), wk = 0.0028902 k( 106) = ( 0.2428571 0.5000000 0.5000000), wk = 0.0028902 k( 107) = ( 0.2571429 0.5000000 0.5000000), wk = 0.0028902 k( 108) = ( 0.2714286 0.5000000 0.5000000), wk = 0.0028902 k( 109) = ( 0.2857143 0.5000000 0.5000000), wk = 0.0028902 k( 110) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0028902 k( 111) = ( 0.3142857 0.5000000 0.5000000), wk = 0.0028902 k( 112) = ( 0.3285714 0.5000000 0.5000000), wk = 0.0028902 k( 113) = ( 0.3428571 0.5000000 0.5000000), wk = 0.0028902 k( 114) = ( 0.3571429 0.5000000 0.5000000), wk = 0.0028902 k( 115) = ( 0.3714286 0.5000000 0.5000000), wk = 0.0028902 k( 116) = ( 0.3857143 0.5000000 0.5000000), wk = 0.0028902 k( 117) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0028902 k( 118) = ( 0.4142857 0.5000000 0.5000000), wk = 0.0028902 k( 119) = ( 0.4285714 0.5000000 0.5000000), wk = 0.0028902 k( 120) = ( 0.4428571 0.5000000 0.5000000), wk = 0.0028902 k( 121) = ( 0.4571429 0.5000000 0.5000000), wk = 0.0028902 k( 122) = ( 0.4714286 0.5000000 0.5000000), wk = 0.0028902 k( 123) = ( 0.4857143 0.5000000 0.5000000), wk = 0.0028902 k( 124) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 125) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 126) = ( 0.5000000 0.5050176 0.4895497), wk = 0.0028902 k( 127) = ( 0.5000000 0.5100351 0.4790994), wk = 0.0028902 k( 128) = ( 0.5000000 0.5150527 0.4686491), wk = 0.0028902 k( 129) = ( 0.5000000 0.5200702 0.4581988), wk = 0.0028902 k( 130) = ( 0.5000000 0.5250878 0.4477485), wk = 0.0028902 k( 131) = ( 0.5000000 0.5301054 0.4372982), wk = 0.0028902 k( 132) = ( 0.5000000 0.5301054 0.4372982), wk = 0.0028902 k( 133) = ( 0.5000000 0.5291019 0.4227216), wk = 0.0028902 k( 134) = ( 0.5000000 0.5280984 0.4081450), wk = 0.0028902 k( 135) = ( 0.5000000 0.5270948 0.3935684), wk = 0.0028902 k( 136) = ( 0.5000000 0.5260913 0.3789918), wk = 0.0028902 k( 137) = ( 0.5000000 0.5250878 0.3644152), wk = 0.0028902 k( 138) = ( 0.5000000 0.5240843 0.3498386), wk = 0.0028902 k( 139) = ( 0.5000000 0.5230808 0.3352620), wk = 0.0028902 k( 140) = ( 0.5000000 0.5220773 0.3206854), wk = 0.0028902 k( 141) = ( 0.5000000 0.5210738 0.3061088), wk = 0.0028902 k( 142) = ( 0.5000000 0.5200702 0.2915321), wk = 0.0028902 k( 143) = ( 0.5000000 0.5190667 0.2769555), wk = 0.0028902 k( 144) = ( 0.5000000 0.5180632 0.2623789), wk = 0.0028902 k( 145) = ( 0.5000000 0.5170597 0.2478023), wk = 0.0028902 k( 146) = ( 0.5000000 0.5160562 0.2332257), wk = 0.0028902 k( 147) = ( 0.5000000 0.5150527 0.2186491), wk = 0.0028902 k( 148) = ( 0.5000000 0.5140492 0.2040725), wk = 0.0028902 k( 149) = ( 0.5000000 0.5130457 0.1894959), wk = 0.0028902 k( 150) = ( 0.5000000 0.5120421 0.1749193), wk = 0.0028902 k( 151) = ( 0.5000000 0.5110386 0.1603427), wk = 0.0028902 k( 152) = ( 0.5000000 0.5100351 0.1457661), wk = 0.0028902 k( 153) = ( 0.5000000 0.5090316 0.1311895), wk = 0.0028902 k( 154) = ( 0.5000000 0.5080281 0.1166129), wk = 0.0028902 k( 155) = ( 0.5000000 0.5070246 0.1020363), wk = 0.0028902 k( 156) = ( 0.5000000 0.5060211 0.0874596), wk = 0.0028902 k( 157) = ( 0.5000000 0.5050176 0.0728830), wk = 0.0028902 k( 158) = ( 0.5000000 0.5040140 0.0583064), wk = 0.0028902 k( 159) = ( 0.5000000 0.5030105 0.0437298), wk = 0.0028902 k( 160) = ( 0.5000000 0.5020070 0.0291532), wk = 0.0028902 k( 161) = ( 0.5000000 0.5010035 0.0145766), wk = 0.0028902 k( 162) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028902 k( 163) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028902 k( 164) = ( 0.4857143 0.5000000 0.0000000), wk = 0.0028902 k( 165) = ( 0.4714286 0.5000000 0.0000000), wk = 0.0028902 k( 166) = ( 0.4571429 0.5000000 0.0000000), wk = 0.0028902 k( 167) = ( 0.4428571 0.5000000 0.0000000), wk = 0.0028902 k( 168) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0028902 k( 169) = ( 0.4142857 0.5000000 0.0000000), wk = 0.0028902 k( 170) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0028902 k( 171) = ( 0.3857143 0.5000000 0.0000000), wk = 0.0028902 k( 172) = ( 0.3714286 0.5000000 0.0000000), wk = 0.0028902 k( 173) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0028902 k( 174) = ( 0.3428571 0.5000000 0.0000000), wk = 0.0028902 k( 175) = ( 0.3285714 0.5000000 0.0000000), wk = 0.0028902 k( 176) = ( 0.3142857 0.5000000 0.0000000), wk = 0.0028902 k( 177) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0028902 k( 178) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0028902 k( 179) = ( 0.2714286 0.5000000 0.0000000), wk = 0.0028902 k( 180) = ( 0.2571429 0.5000000 0.0000000), wk = 0.0028902 k( 181) = ( 0.2428571 0.5000000 0.0000000), wk = 0.0028902 k( 182) = ( 0.2285714 0.5000000 0.0000000), wk = 0.0028902 k( 183) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0028902 k( 184) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0028902 k( 185) = ( 0.1857143 0.5000000 0.0000000), wk = 0.0028902 k( 186) = ( 0.1714286 0.5000000 0.0000000), wk = 0.0028902 k( 187) = ( 0.1571429 0.5000000 0.0000000), wk = 0.0028902 k( 188) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0028902 k( 189) = ( 0.1285714 0.5000000 0.0000000), wk = 0.0028902 k( 190) = ( 0.1142857 0.5000000 0.0000000), wk = 0.0028902 k( 191) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0028902 k( 192) = ( 0.0857143 0.5000000 0.0000000), wk = 0.0028902 k( 193) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0028902 k( 194) = ( 0.0571429 0.5000000 0.0000000), wk = 0.0028902 k( 195) = ( 0.0428571 0.5000000 0.0000000), wk = 0.0028902 k( 196) = ( 0.0285714 0.5000000 0.0000000), wk = 0.0028902 k( 197) = ( 0.0142857 0.5000000 0.0000000), wk = 0.0028902 k( 198) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028902 k( 199) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028902 k( 200) = ( 0.0000000 0.5010035 0.0145766), wk = 0.0028902 k( 201) = ( 0.0000000 0.5020070 0.0291532), wk = 0.0028902 k( 202) = ( 0.0000000 0.5030105 0.0437298), wk = 0.0028902 k( 203) = ( 0.0000000 0.5040140 0.0583064), wk = 0.0028902 k( 204) = ( 0.0000000 0.5050176 0.0728830), wk = 0.0028902 k( 205) = ( 0.0000000 0.5060211 0.0874596), wk = 0.0028902 k( 206) = ( 0.0000000 0.5070246 0.1020363), wk = 0.0028902 k( 207) = ( 0.0000000 0.5080281 0.1166129), wk = 0.0028902 k( 208) = ( 0.0000000 0.5090316 0.1311895), wk = 0.0028902 k( 209) = ( 0.0000000 0.5100351 0.1457661), wk = 0.0028902 k( 210) = ( 0.0000000 0.5110386 0.1603427), wk = 0.0028902 k( 211) = ( 0.0000000 0.5120421 0.1749193), wk = 0.0028902 k( 212) = ( 0.0000000 0.5130457 0.1894959), wk = 0.0028902 k( 213) = ( 0.0000000 0.5140492 0.2040725), wk = 0.0028902 k( 214) = ( 0.0000000 0.5150527 0.2186491), wk = 0.0028902 k( 215) = ( 0.0000000 0.5160562 0.2332257), wk = 0.0028902 k( 216) = ( 0.0000000 0.5170597 0.2478023), wk = 0.0028902 k( 217) = ( 0.0000000 0.5180632 0.2623789), wk = 0.0028902 k( 218) = ( 0.0000000 0.5190667 0.2769555), wk = 0.0028902 k( 219) = ( 0.0000000 0.5200702 0.2915321), wk = 0.0028902 k( 220) = ( 0.0000000 0.5210738 0.3061088), wk = 0.0028902 k( 221) = ( 0.0000000 0.5220773 0.3206854), wk = 0.0028902 k( 222) = ( 0.0000000 0.5230808 0.3352620), wk = 0.0028902 k( 223) = ( 0.0000000 0.5240843 0.3498386), wk = 0.0028902 k( 224) = ( 0.0000000 0.5250878 0.3644152), wk = 0.0028902 k( 225) = ( 0.0000000 0.5260913 0.3789918), wk = 0.0028902 k( 226) = ( 0.0000000 0.5270948 0.3935684), wk = 0.0028902 k( 227) = ( 0.0000000 0.5280984 0.4081450), wk = 0.0028902 k( 228) = ( 0.0000000 0.5291019 0.4227216), wk = 0.0028902 k( 229) = ( 0.0000000 0.5301054 0.4372982), wk = 0.0028902 k( 230) = ( 0.5000000 0.4698946 0.5627018), wk = 0.0028902 k( 231) = ( 0.5000000 0.4594525 0.5613084), wk = 0.0028902 k( 232) = ( 0.5000000 0.4490104 0.5599150), wk = 0.0028902 k( 233) = ( 0.5000000 0.4385683 0.5585217), wk = 0.0028902 k( 234) = ( 0.5000000 0.4281262 0.5571283), wk = 0.0028902 k( 235) = ( 0.5000000 0.4176841 0.5557349), wk = 0.0028902 k( 236) = ( 0.5000000 0.4072420 0.5543415), wk = 0.0028902 k( 237) = ( 0.5000000 0.3967999 0.5529482), wk = 0.0028902 k( 238) = ( 0.5000000 0.3863578 0.5515548), wk = 0.0028902 k( 239) = ( 0.5000000 0.3759157 0.5501614), wk = 0.0028902 k( 240) = ( 0.5000000 0.3654736 0.5487680), wk = 0.0028902 k( 241) = ( 0.5000000 0.3550315 0.5473747), wk = 0.0028902 k( 242) = ( 0.5000000 0.3445894 0.5459813), wk = 0.0028902 k( 243) = ( 0.5000000 0.3341473 0.5445879), wk = 0.0028902 k( 244) = ( 0.5000000 0.3237052 0.5431946), wk = 0.0028902 k( 245) = ( 0.5000000 0.3132631 0.5418012), wk = 0.0028902 k( 246) = ( 0.5000000 0.3028210 0.5404078), wk = 0.0028902 k( 247) = ( 0.5000000 0.2923789 0.5390144), wk = 0.0028902 k( 248) = ( 0.5000000 0.2819368 0.5376211), wk = 0.0028902 k( 249) = ( 0.5000000 0.2714947 0.5362277), wk = 0.0028902 k( 250) = ( 0.5000000 0.2610526 0.5348343), wk = 0.0028902 k( 251) = ( 0.5000000 0.2506105 0.5334410), wk = 0.0028902 k( 252) = ( 0.5000000 0.2401684 0.5320476), wk = 0.0028902 k( 253) = ( 0.5000000 0.2297263 0.5306542), wk = 0.0028902 k( 254) = ( 0.5000000 0.2192842 0.5292608), wk = 0.0028902 k( 255) = ( 0.5000000 0.2088421 0.5278675), wk = 0.0028902 k( 256) = ( 0.5000000 0.1983999 0.5264741), wk = 0.0028902 k( 257) = ( 0.5000000 0.1879579 0.5250807), wk = 0.0028902 k( 258) = ( 0.5000000 0.1775157 0.5236873), wk = 0.0028902 k( 259) = ( 0.5000000 0.1670736 0.5222940), wk = 0.0028902 k( 260) = ( 0.5000000 0.1566315 0.5209006), wk = 0.0028902 k( 261) = ( 0.5000000 0.1461894 0.5195072), wk = 0.0028902 k( 262) = ( 0.5000000 0.1357473 0.5181138), wk = 0.0028902 k( 263) = ( 0.5000000 0.1253052 0.5167205), wk = 0.0028902 k( 264) = ( 0.5000000 0.1148631 0.5153271), wk = 0.0028902 k( 265) = ( 0.5000000 0.1044210 0.5139337), wk = 0.0028902 k( 266) = ( 0.5000000 0.0939789 0.5125403), wk = 0.0028902 k( 267) = ( 0.5000000 0.0835368 0.5111470), wk = 0.0028902 k( 268) = ( 0.5000000 0.0730947 0.5097536), wk = 0.0028902 k( 269) = ( 0.5000000 0.0626526 0.5083602), wk = 0.0028902 k( 270) = ( 0.5000000 0.0522105 0.5069669), wk = 0.0028902 k( 271) = ( 0.5000000 0.0417684 0.5055735), wk = 0.0028902 k( 272) = ( 0.5000000 0.0313263 0.5041801), wk = 0.0028902 k( 273) = ( 0.5000000 0.0208842 0.5027867), wk = 0.0028902 k( 274) = ( 0.5000000 0.0104421 0.5013934), wk = 0.0028902 k( 275) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 k( 276) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 k( 277) = ( 0.5000000 0.0000000 0.4852941), wk = 0.0028902 k( 278) = ( 0.5000000 0.0000000 0.4705882), wk = 0.0028902 k( 279) = ( 0.5000000 0.0000000 0.4558823), wk = 0.0028902 k( 280) = ( 0.5000000 0.0000000 0.4411765), wk = 0.0028902 k( 281) = ( 0.5000000 0.0000000 0.4264706), wk = 0.0028902 k( 282) = ( 0.5000000 0.0000000 0.4117647), wk = 0.0028902 k( 283) = ( 0.5000000 0.0000000 0.3970588), wk = 0.0028902 k( 284) = ( 0.5000000 0.0000000 0.3823529), wk = 0.0028902 k( 285) = ( 0.5000000 0.0000000 0.3676471), wk = 0.0028902 k( 286) = ( 0.5000000 0.0000000 0.3529412), wk = 0.0028902 k( 287) = ( 0.5000000 0.0000000 0.3382353), wk = 0.0028902 k( 288) = ( 0.5000000 0.0000000 0.3235294), wk = 0.0028902 k( 289) = ( 0.5000000 0.0000000 0.3088235), wk = 0.0028902 k( 290) = ( 0.5000000 0.0000000 0.2941177), wk = 0.0028902 k( 291) = ( 0.5000000 0.0000000 0.2794118), wk = 0.0028902 k( 292) = ( 0.5000000 0.0000000 0.2647059), wk = 0.0028902 k( 293) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0028902 k( 294) = ( 0.5000000 0.0000000 0.2352941), wk = 0.0028902 k( 295) = ( 0.5000000 0.0000000 0.2205882), wk = 0.0028902 k( 296) = ( 0.5000000 0.0000000 0.2058823), wk = 0.0028902 k( 297) = ( 0.5000000 0.0000000 0.1911765), wk = 0.0028902 k( 298) = ( 0.5000000 0.0000000 0.1764706), wk = 0.0028902 k( 299) = ( 0.5000000 0.0000000 0.1617647), wk = 0.0028902 k( 300) = ( 0.5000000 0.0000000 0.1470588), wk = 0.0028902 k( 301) = ( 0.5000000 0.0000000 0.1323529), wk = 0.0028902 k( 302) = ( 0.5000000 0.0000000 0.1176471), wk = 0.0028902 k( 303) = ( 0.5000000 0.0000000 0.1029412), wk = 0.0028902 k( 304) = ( 0.5000000 0.0000000 0.0882353), wk = 0.0028902 k( 305) = ( 0.5000000 0.0000000 0.0735294), wk = 0.0028902 k( 306) = ( 0.5000000 0.0000000 0.0588235), wk = 0.0028902 k( 307) = ( 0.5000000 0.0000000 0.0441176), wk = 0.0028902 k( 308) = ( 0.5000000 0.0000000 0.0294118), wk = 0.0028902 k( 309) = ( 0.5000000 0.0000000 0.0147059), wk = 0.0028902 k( 310) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028902 k( 311) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028902 k( 312) = ( 0.0142857 0.0000000 0.5000000), wk = 0.0028902 k( 313) = ( 0.0285714 0.0000000 0.5000000), wk = 0.0028902 k( 314) = ( 0.0428571 0.0000000 0.5000000), wk = 0.0028902 k( 315) = ( 0.0571429 0.0000000 0.5000000), wk = 0.0028902 k( 316) = ( 0.0714286 0.0000000 0.5000000), wk = 0.0028902 k( 317) = ( 0.0857143 0.0000000 0.5000000), wk = 0.0028902 k( 318) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0028902 k( 319) = ( 0.1142857 0.0000000 0.5000000), wk = 0.0028902 k( 320) = ( 0.1285714 0.0000000 0.5000000), wk = 0.0028902 k( 321) = ( 0.1428571 0.0000000 0.5000000), wk = 0.0028902 k( 322) = ( 0.1571429 0.0000000 0.5000000), wk = 0.0028902 k( 323) = ( 0.1714286 0.0000000 0.5000000), wk = 0.0028902 k( 324) = ( 0.1857143 0.0000000 0.5000000), wk = 0.0028902 k( 325) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0028902 k( 326) = ( 0.2142857 0.0000000 0.5000000), wk = 0.0028902 k( 327) = ( 0.2285714 0.0000000 0.5000000), wk = 0.0028902 k( 328) = ( 0.2428571 0.0000000 0.5000000), wk = 0.0028902 k( 329) = ( 0.2571429 0.0000000 0.5000000), wk = 0.0028902 k( 330) = ( 0.2714286 0.0000000 0.5000000), wk = 0.0028902 k( 331) = ( 0.2857143 0.0000000 0.5000000), wk = 0.0028902 k( 332) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0028902 k( 333) = ( 0.3142857 0.0000000 0.5000000), wk = 0.0028902 k( 334) = ( 0.3285714 0.0000000 0.5000000), wk = 0.0028902 k( 335) = ( 0.3428571 0.0000000 0.5000000), wk = 0.0028902 k( 336) = ( 0.3571429 0.0000000 0.5000000), wk = 0.0028902 k( 337) = ( 0.3714286 0.0000000 0.5000000), wk = 0.0028902 k( 338) = ( 0.3857143 0.0000000 0.5000000), wk = 0.0028902 k( 339) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0028902 k( 340) = ( 0.4142857 0.0000000 0.5000000), wk = 0.0028902 k( 341) = ( 0.4285714 0.0000000 0.5000000), wk = 0.0028902 k( 342) = ( 0.4428571 0.0000000 0.5000000), wk = 0.0028902 k( 343) = ( 0.4571429 0.0000000 0.5000000), wk = 0.0028902 k( 344) = ( 0.4714286 0.0000000 0.5000000), wk = 0.0028902 k( 345) = ( 0.4857143 0.0000000 0.5000000), wk = 0.0028902 k( 346) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 Dense grid: 45395 G-vectors FFT dimensions: ( 50, 36, 50) Smooth grid: 22777 G-vectors FFT dimensions: ( 40, 30, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 134, 60) NL pseudopotentials 0.13 Mb ( 67, 124) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 945) G-vector shells 0.01 Mb ( 921) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 134, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.23 Mb ( 124, 2, 60) The potential is recalculated from file : ./AgF2.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 45.0 secs Computing kpt #: 2 total cpu time spent up to now is 47.2 secs Computing kpt #: 3 total cpu time spent up to now is 48.4 secs Computing kpt #: 4 total cpu time spent up to now is 49.7 secs Computing kpt #: 5 total cpu time spent up to now is 51.7 secs Computing kpt #: 6 total cpu time spent up to now is 53.7 secs Computing kpt #: 7 total cpu time spent up to now is 55.1 secs Computing kpt #: 8 total cpu time spent up to now is 56.4 secs Computing kpt #: 9 total cpu time spent up to now is 57.8 secs Computing kpt #: 10 total cpu time spent up to now is 59.4 secs Computing kpt #: 11 total cpu time spent up to now is 60.8 secs Computing kpt #: 12 total cpu time spent up to now is 63.7 secs Computing kpt #: 13 total cpu time spent up to now is 65.1 secs Computing kpt #: 14 total cpu time spent up to now is 67.0 secs Computing kpt #: 15 total cpu time spent up to now is 71.7 secs Computing kpt #: 16 total cpu time spent up to now is 74.1 secs Computing kpt #: 17 total cpu time spent up to now is 77.6 secs Computing kpt #: 18 total cpu time spent up to now is 79.1 secs Computing kpt #: 19 total cpu time spent up to now is 80.5 secs Computing kpt #: 20 total cpu time spent up to now is 83.3 secs Computing kpt #: 21 total cpu time spent up to now is 84.7 secs Computing kpt #: 22 total cpu time spent up to now is 86.6 secs Computing kpt #: 23 total cpu time spent up to now is 88.9 secs Computing kpt #: 24 total cpu time spent up to now is 91.3 secs Computing kpt #: 25 total cpu time spent up to now is 94.4 secs Computing kpt #: 26 total cpu time spent up to now is 96.6 secs Computing kpt #: 27 total cpu time spent up to now is 98.2 secs Computing kpt #: 28 total cpu time spent up to now is 99.8 secs Computing kpt #: 29 total cpu time spent up to now is 101.3 secs Computing kpt #: 30 total cpu time spent up to now is 103.1 secs Computing kpt #: 31 total cpu time spent up to now is 104.5 secs Computing kpt #: 32 total cpu time spent up to now is 106.9 secs Computing kpt #: 33 total cpu time spent up to now is 109.8 secs Computing kpt #: 34 total cpu time spent up to now is 114.0 secs Computing kpt #: 35 total cpu time spent up to now is 116.1 secs Computing kpt #: 36 total cpu time spent up to now is 118.1 secs Computing kpt #: 37 total cpu time spent up to now is 120.3 secs Computing kpt #: 38 total cpu time spent up to now is 123.7 secs Computing kpt #: 39 total cpu time spent up to now is 127.9 secs Computing kpt #: 40 total cpu time spent up to now is 129.8 secs Computing kpt #: 41 total cpu time spent up to now is 131.0 secs Computing kpt #: 42 total cpu time spent up to now is 132.3 secs Computing kpt #: 43 total cpu time spent up to now is 134.4 secs Computing kpt #: 44 total cpu time spent up to now is 136.1 secs Computing kpt #: 45 total cpu time spent up to now is 137.6 secs Computing kpt #: 46 total cpu time spent up to now is 139.7 secs Computing kpt #: 47 total cpu time spent up to now is 141.0 secs Computing kpt #: 48 total cpu time spent up to now is 142.4 secs Computing kpt #: 49 total cpu time spent up to now is 147.0 secs Computing kpt #: 50 total cpu time spent up to now is 148.5 secs Computing kpt #: 51 total cpu time spent up to now is 151.3 secs Computing kpt #: 52 total cpu time spent up to now is 153.0 secs Computing kpt #: 53 total cpu time spent up to now is 154.3 secs Computing kpt #: 54 total cpu time spent up to now is 156.0 secs Computing kpt #: 55 total cpu time spent up to now is 158.3 secs Computing kpt #: 56 total cpu time spent up to now is 160.2 secs Computing kpt #: 57 total cpu time spent up to now is 161.5 secs Computing kpt #: 58 total cpu time spent up to now is 164.3 secs Computing kpt #: 59 total cpu time spent up to now is 168.3 secs Computing kpt #: 60 total cpu time spent up to now is 169.7 secs Computing kpt #: 61 total cpu time spent up to now is 171.3 secs Computing kpt #: 62 total cpu time spent up to now is 172.8 secs Computing kpt #: 63 total cpu time spent up to now is 174.7 secs Computing kpt #: 64 total cpu time spent up to now is 178.0 secs Computing kpt #: 65 total cpu time spent up to now is 180.2 secs Computing kpt #: 66 total cpu time spent up to now is 184.2 secs Computing kpt #: 67 total cpu time spent up to now is 186.5 secs Computing kpt #: 68 total cpu time spent up to now is 189.0 secs Computing kpt #: 69 total cpu time spent up to now is 193.0 secs Computing kpt #: 70 total cpu time spent up to now is 195.0 secs Computing kpt #: 71 total cpu time spent up to now is 196.6 secs Computing kpt #: 72 total cpu time spent up to now is 197.9 secs Computing kpt #: 73 total cpu time spent up to now is 199.7 secs Computing kpt #: 74 total cpu time spent up to now is 204.3 secs Computing kpt #: 75 total cpu time spent up to now is 206.0 secs Computing kpt #: 76 total cpu time spent up to now is 209.3 secs Computing kpt #: 77 total cpu time spent up to now is 212.7 secs Computing kpt #: 78 total cpu time spent up to now is 213.9 secs Computing kpt #: 79 total cpu time spent up to now is 215.3 secs Computing kpt #: 80 total cpu time spent up to now is 216.8 secs Computing kpt #: 81 total cpu time spent up to now is 219.0 secs Computing kpt #: 82 total cpu time spent up to now is 222.5 secs Computing kpt #: 83 total cpu time spent up to now is 225.4 secs Computing kpt #: 84 total cpu time spent up to now is 226.7 secs Computing kpt #: 85 total cpu time spent up to now is 229.0 secs Computing kpt #: 86 total cpu time spent up to now is 230.7 secs Computing kpt #: 87 total cpu time spent up to now is 233.4 secs Computing kpt #: 88 total cpu time spent up to now is 234.9 secs Computing kpt #: 89 total cpu time spent up to now is 237.4 secs Computing kpt #: 90 total cpu time spent up to now is 238.9 secs Computing kpt #: 91 total cpu time spent up to now is 240.6 secs Computing kpt #: 92 total cpu time spent up to now is 242.1 secs Computing kpt #: 93 total cpu time spent up to now is 243.7 secs Computing kpt #: 94 total cpu time spent up to now is 245.1 secs Computing kpt #: 95 total cpu time spent up to now is 246.3 secs Computing kpt #: 96 total cpu time spent up to now is 248.6 secs Computing kpt #: 97 total cpu time spent up to now is 250.2 secs Computing kpt #: 98 total cpu time spent up to now is 252.1 secs Computing kpt #: 99 total cpu time spent up to now is 255.3 secs Computing kpt #: 100 total cpu time spent up to now is 257.5 secs Computing kpt #: 101 total cpu time spent up to now is 258.7 secs Computing kpt #: 102 total cpu time spent up to now is 259.9 secs Computing kpt #: 103 total cpu time spent up to now is 261.5 secs Computing kpt #: 104 total cpu time spent up to now is 263.6 secs Computing kpt #: 105 total cpu time spent up to now is 267.0 secs Computing kpt #: 106 total cpu time spent up to now is 268.7 secs Computing kpt #: 107 total cpu time spent up to now is 270.4 secs Computing kpt #: 108 total cpu time spent up to now is 272.8 secs Computing kpt #: 109 total cpu time spent up to now is 275.3 secs Computing kpt #: 110 total cpu time spent up to now is 278.0 secs Computing kpt #: 111 total cpu time spent up to now is 280.4 secs Computing kpt #: 112 total cpu time spent up to now is 281.7 secs Computing kpt #: 113 total cpu time spent up to now is 283.3 secs Computing kpt #: 114 total cpu time spent up to now is 284.7 secs Computing kpt #: 115 total cpu time spent up to now is 286.1 secs Computing kpt #: 116 total cpu time spent up to now is 287.6 secs Computing kpt #: 117 total cpu time spent up to now is 290.6 secs Computing kpt #: 118 total cpu time spent up to now is 292.8 secs Computing kpt #: 119 total cpu time spent up to now is 294.4 secs Computing kpt #: 120 total cpu time spent up to now is 296.8 secs Computing kpt #: 121 total cpu time spent up to now is 299.0 secs Computing kpt #: 122 total cpu time spent up to now is 300.8 secs Computing kpt #: 123 total cpu time spent up to now is 302.9 secs Computing kpt #: 124 total cpu time spent up to now is 304.9 secs Computing kpt #: 125 total cpu time spent up to now is 307.0 secs Computing kpt #: 126 total cpu time spent up to now is 309.4 secs Computing kpt #: 127 total cpu time spent up to now is 312.0 secs Computing kpt #: 128 total cpu time spent up to now is 314.5 secs Computing kpt #: 129 total cpu time spent up to now is 317.0 secs Computing kpt #: 130 total cpu time spent up to now is 319.2 secs Computing kpt #: 131 total cpu time spent up to now is 321.1 secs Computing kpt #: 132 total cpu time spent up to now is 323.1 secs Computing kpt #: 133 total cpu time spent up to now is 326.1 secs Computing kpt #: 134 total cpu time spent up to now is 329.0 secs Computing kpt #: 135 total cpu time spent up to now is 330.6 secs Computing kpt #: 136 total cpu time spent up to now is 332.0 secs Computing kpt #: 137 total cpu time spent up to now is 334.0 secs Computing kpt #: 138 total cpu time spent up to now is 337.0 secs Computing kpt #: 139 total cpu time spent up to now is 340.1 secs Computing kpt #: 140 total cpu time spent up to now is 342.7 secs Computing kpt #: 141 total cpu time spent up to now is 344.1 secs Computing kpt #: 142 total cpu time spent up to now is 345.3 secs Computing kpt #: 143 total cpu time spent up to now is 347.3 secs Computing kpt #: 144 total cpu time spent up to now is 349.5 secs Computing kpt #: 145 total cpu time spent up to now is 352.0 secs Computing kpt #: 146 total cpu time spent up to now is 354.2 secs Computing kpt #: 147 total cpu time spent up to now is 355.6 secs Computing kpt #: 148 total cpu time spent up to now is 357.2 secs Computing kpt #: 149 total cpu time spent up to now is 358.4 secs Computing kpt #: 150 total cpu time spent up to now is 359.6 secs Computing kpt #: 151 total cpu time spent up to now is 361.1 secs Computing kpt #: 152 total cpu time spent up to now is 363.5 secs Computing kpt #: 153 total cpu time spent up to now is 365.3 secs Computing kpt #: 154 total cpu time spent up to now is 367.8 secs Computing kpt #: 155 total cpu time spent up to now is 371.2 secs Computing kpt #: 156 total cpu time spent up to now is 373.5 secs Computing kpt #: 157 total cpu time spent up to now is 375.1 secs Computing kpt #: 158 total cpu time spent up to now is 377.0 secs Computing kpt #: 159 total cpu time spent up to now is 379.3 secs Computing kpt #: 160 total cpu time spent up to now is 381.3 secs Computing kpt #: 161 total cpu time spent up to now is 382.4 secs Computing kpt #: 162 total cpu time spent up to now is 383.6 secs Computing kpt #: 163 total cpu time spent up to now is 384.8 secs Computing kpt #: 164 total cpu time spent up to now is 386.9 secs Computing kpt #: 165 total cpu time spent up to now is 389.2 secs Computing kpt #: 166 total cpu time spent up to now is 391.6 secs Computing kpt #: 167 total cpu time spent up to now is 393.8 secs Computing kpt #: 168 total cpu time spent up to now is 395.6 secs Computing kpt #: 169 total cpu time spent up to now is 396.7 secs Computing kpt #: 170 total cpu time spent up to now is 398.2 secs Computing kpt #: 171 total cpu time spent up to now is 399.5 secs Computing kpt #: 172 total cpu time spent up to now is 401.9 secs Computing kpt #: 173 total cpu time spent up to now is 404.3 secs Computing kpt #: 174 total cpu time spent up to now is 406.3 secs Computing kpt #: 175 total cpu time spent up to now is 408.1 secs Computing kpt #: 176 total cpu time spent up to now is 410.3 secs Computing kpt #: 177 total cpu time spent up to now is 412.3 secs Computing kpt #: 178 total cpu time spent up to now is 414.3 secs Computing kpt #: 179 total cpu time spent up to now is 415.5 secs Computing kpt #: 180 total cpu time spent up to now is 417.4 secs Computing kpt #: 181 total cpu time spent up to now is 419.8 secs Computing kpt #: 182 total cpu time spent up to now is 423.2 secs Computing kpt #: 183 total cpu time spent up to now is 424.5 secs Computing kpt #: 184 total cpu time spent up to now is 425.8 secs Computing kpt #: 185 total cpu time spent up to now is 427.6 secs Computing kpt #: 186 total cpu time spent up to now is 429.2 secs Computing kpt #: 187 total cpu time spent up to now is 432.2 secs Computing kpt #: 188 total cpu time spent up to now is 433.8 secs Computing kpt #: 189 total cpu time spent up to now is 436.5 secs Computing kpt #: 190 total cpu time spent up to now is 438.8 secs Computing kpt #: 191 total cpu time spent up to now is 441.3 secs Computing kpt #: 192 total cpu time spent up to now is 444.2 secs Computing kpt #: 193 total cpu time spent up to now is 446.4 secs Computing kpt #: 194 total cpu time spent up to now is 448.3 secs Computing kpt #: 195 total cpu time spent up to now is 450.8 secs Computing kpt #: 196 total cpu time spent up to now is 452.5 secs Computing kpt #: 197 total cpu time spent up to now is 453.9 secs Computing kpt #: 198 total cpu time spent up to now is 455.8 secs Computing kpt #: 199 total cpu time spent up to now is 457.7 secs Computing kpt #: 200 total cpu time spent up to now is 460.6 secs Computing kpt #: 201 total cpu time spent up to now is 462.6 secs Computing kpt #: 202 total cpu time spent up to now is 464.0 secs Computing kpt #: 203 total cpu time spent up to now is 466.1 secs Computing kpt #: 204 total cpu time spent up to now is 467.9 secs Computing kpt #: 205 total cpu time spent up to now is 469.9 secs Computing kpt #: 206 total cpu time spent up to now is 473.9 secs Computing kpt #: 207 total cpu time spent up to now is 476.8 secs Computing kpt #: 208 total cpu time spent up to now is 478.4 secs Computing kpt #: 209 total cpu time spent up to now is 481.3 secs Computing kpt #: 210 total cpu time spent up to now is 484.2 secs Computing kpt #: 211 total cpu time spent up to now is 486.8 secs Computing kpt #: 212 total cpu time spent up to now is 488.9 secs Computing kpt #: 213 total cpu time spent up to now is 490.5 secs Computing kpt #: 214 total cpu time spent up to now is 492.1 secs Computing kpt #: 215 total cpu time spent up to now is 495.4 secs Computing kpt #: 216 total cpu time spent up to now is 498.0 secs Computing kpt #: 217 total cpu time spent up to now is 499.4 secs Computing kpt #: 218 total cpu time spent up to now is 500.9 secs Computing kpt #: 219 total cpu time spent up to now is 502.8 secs Computing kpt #: 220 total cpu time spent up to now is 505.0 secs Computing kpt #: 221 total cpu time spent up to now is 507.9 secs Computing kpt #: 222 total cpu time spent up to now is 510.1 secs Computing kpt #: 223 total cpu time spent up to now is 512.4 secs Computing kpt #: 224 total cpu time spent up to now is 514.4 secs Computing kpt #: 225 total cpu time spent up to now is 518.2 secs Computing kpt #: 226 total cpu time spent up to now is 519.5 secs Computing kpt #: 227 total cpu time spent up to now is 520.7 secs Computing kpt #: 228 total cpu time spent up to now is 522.6 secs Computing kpt #: 229 total cpu time spent up to now is 524.2 secs Computing kpt #: 230 total cpu time spent up to now is 527.4 secs Computing kpt #: 231 total cpu time spent up to now is 530.0 secs Computing kpt #: 232 total cpu time spent up to now is 531.9 secs Computing kpt #: 233 total cpu time spent up to now is 534.6 secs Computing kpt #: 234 total cpu time spent up to now is 537.2 secs Computing kpt #: 235 total cpu time spent up to now is 538.6 secs Computing kpt #: 236 total cpu time spent up to now is 539.9 secs Computing kpt #: 237 total cpu time spent up to now is 541.2 secs Computing kpt #: 238 total cpu time spent up to now is 542.5 secs Computing kpt #: 239 total cpu time spent up to now is 544.6 secs Computing kpt #: 240 total cpu time spent up to now is 546.8 secs Computing kpt #: 241 total cpu time spent up to now is 548.6 secs Computing kpt #: 242 total cpu time spent up to now is 551.9 secs Computing kpt #: 243 total cpu time spent up to now is 554.1 secs Computing kpt #: 244 total cpu time spent up to now is 555.5 secs Computing kpt #: 245 total cpu time spent up to now is 556.7 secs Computing kpt #: 246 total cpu time spent up to now is 557.8 secs Computing kpt #: 247 total cpu time spent up to now is 559.7 secs Computing kpt #: 248 total cpu time spent up to now is 562.5 secs Computing kpt #: 249 total cpu time spent up to now is 564.2 secs Computing kpt #: 250 total cpu time spent up to now is 565.5 secs Computing kpt #: 251 total cpu time spent up to now is 566.6 secs Computing kpt #: 252 total cpu time spent up to now is 567.9 secs Computing kpt #: 253 total cpu time spent up to now is 569.4 secs Computing kpt #: 254 total cpu time spent up to now is 571.6 secs Computing kpt #: 255 total cpu time spent up to now is 572.8 secs Computing kpt #: 256 total cpu time spent up to now is 575.5 secs Computing kpt #: 257 total cpu time spent up to now is 577.5 secs Computing kpt #: 258 total cpu time spent up to now is 578.8 secs Computing kpt #: 259 total cpu time spent up to now is 580.0 secs Computing kpt #: 260 total cpu time spent up to now is 581.3 secs Computing kpt #: 261 total cpu time spent up to now is 584.6 secs Computing kpt #: 262 total cpu time spent up to now is 587.4 secs Computing kpt #: 263 total cpu time spent up to now is 590.2 secs Computing kpt #: 264 total cpu time spent up to now is 591.8 secs Computing kpt #: 265 total cpu time spent up to now is 594.9 secs Computing kpt #: 266 total cpu time spent up to now is 597.3 secs Computing kpt #: 267 total cpu time spent up to now is 598.4 secs Computing kpt #: 268 total cpu time spent up to now is 599.5 secs Computing kpt #: 269 total cpu time spent up to now is 601.0 secs Computing kpt #: 270 total cpu time spent up to now is 603.0 secs Computing kpt #: 271 total cpu time spent up to now is 605.2 secs Computing kpt #: 272 total cpu time spent up to now is 607.3 secs Computing kpt #: 273 total cpu time spent up to now is 609.0 secs Computing kpt #: 274 total cpu time spent up to now is 611.2 secs Computing kpt #: 275 total cpu time spent up to now is 613.4 secs Computing kpt #: 276 total cpu time spent up to now is 614.8 secs Computing kpt #: 277 total cpu time spent up to now is 615.8 secs Computing kpt #: 278 total cpu time spent up to now is 619.2 secs Computing kpt #: 279 total cpu time spent up to now is 621.2 secs Computing kpt #: 280 total cpu time spent up to now is 623.4 secs Computing kpt #: 281 total cpu time spent up to now is 624.9 secs Computing kpt #: 282 total cpu time spent up to now is 627.5 secs Computing kpt #: 283 total cpu time spent up to now is 628.6 secs Computing kpt #: 284 total cpu time spent up to now is 629.7 secs Computing kpt #: 285 total cpu time spent up to now is 630.8 secs Computing kpt #: 286 total cpu time spent up to now is 632.1 secs Computing kpt #: 287 total cpu time spent up to now is 634.4 secs Computing kpt #: 288 total cpu time spent up to now is 638.7 secs Computing kpt #: 289 total cpu time spent up to now is 641.0 secs Computing kpt #: 290 total cpu time spent up to now is 642.6 secs Computing kpt #: 291 total cpu time spent up to now is 645.2 secs Computing kpt #: 292 total cpu time spent up to now is 648.7 secs Computing kpt #: 293 total cpu time spent up to now is 650.9 secs Computing kpt #: 294 total cpu time spent up to now is 653.6 secs Computing kpt #: 295 total cpu time spent up to now is 654.7 secs Computing kpt #: 296 total cpu time spent up to now is 655.9 secs Computing kpt #: 297 total cpu time spent up to now is 657.4 secs Computing kpt #: 298 total cpu time spent up to now is 659.7 secs Computing kpt #: 299 total cpu time spent up to now is 661.2 secs Computing kpt #: 300 total cpu time spent up to now is 662.4 secs Computing kpt #: 301 total cpu time spent up to now is 663.7 secs Computing kpt #: 302 total cpu time spent up to now is 665.8 secs Computing kpt #: 303 total cpu time spent up to now is 669.0 secs Computing kpt #: 304 total cpu time spent up to now is 671.3 secs Computing kpt #: 305 total cpu time spent up to now is 673.4 secs Computing kpt #: 306 total cpu time spent up to now is 675.8 secs Computing kpt #: 307 total cpu time spent up to now is 678.2 secs Computing kpt #: 308 total cpu time spent up to now is 681.4 secs Computing kpt #: 309 total cpu time spent up to now is 682.6 secs Computing kpt #: 310 total cpu time spent up to now is 684.3 secs Computing kpt #: 311 total cpu time spent up to now is 686.3 secs Computing kpt #: 312 total cpu time spent up to now is 688.1 secs Computing kpt #: 313 total cpu time spent up to now is 689.3 secs Computing kpt #: 314 total cpu time spent up to now is 692.1 secs Computing kpt #: 315 total cpu time spent up to now is 695.3 secs Computing kpt #: 316 total cpu time spent up to now is 697.6 secs Computing kpt #: 317 total cpu time spent up to now is 700.3 secs Computing kpt #: 318 total cpu time spent up to now is 704.1 secs Computing kpt #: 319 total cpu time spent up to now is 707.3 secs Computing kpt #: 320 total cpu time spent up to now is 708.5 secs Computing kpt #: 321 total cpu time spent up to now is 709.7 secs Computing kpt #: 322 total cpu time spent up to now is 712.3 secs Computing kpt #: 323 total cpu time spent up to now is 715.1 secs Computing kpt #: 324 total cpu time spent up to now is 716.8 secs Computing kpt #: 325 total cpu time spent up to now is 718.5 secs Computing kpt #: 326 total cpu time spent up to now is 719.7 secs Computing kpt #: 327 total cpu time spent up to now is 720.9 secs Computing kpt #: 328 total cpu time spent up to now is 722.5 secs Computing kpt #: 329 total cpu time spent up to now is 724.3 secs Computing kpt #: 330 total cpu time spent up to now is 726.1 secs Computing kpt #: 331 total cpu time spent up to now is 728.9 secs Computing kpt #: 332 total cpu time spent up to now is 730.3 secs Computing kpt #: 333 total cpu time spent up to now is 731.6 secs Computing kpt #: 334 total cpu time spent up to now is 732.6 secs Computing kpt #: 335 total cpu time spent up to now is 733.7 secs Computing kpt #: 336 total cpu time spent up to now is 735.3 secs Computing kpt #: 337 total cpu time spent up to now is 737.5 secs Computing kpt #: 338 total cpu time spent up to now is 740.1 secs Computing kpt #: 339 total cpu time spent up to now is 741.6 secs Computing kpt #: 340 total cpu time spent up to now is 744.1 secs Computing kpt #: 341 total cpu time spent up to now is 746.1 secs Computing kpt #: 342 total cpu time spent up to now is 749.5 secs Computing kpt #: 343 total cpu time spent up to now is 752.3 secs Computing kpt #: 344 total cpu time spent up to now is 756.2 secs Computing kpt #: 345 total cpu time spent up to now is 757.3 secs Computing kpt #: 346 total cpu time spent up to now is 759.0 secs ethr = 2.00E-11, avg # of iterations = 18.2 total cpu time spent up to now is 759.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2833 PWs) bands (ev): -16.5964 -16.5964 -16.0023 -16.0023 -15.8026 -15.8026 -15.7761 -15.7761 -0.8867 -0.8867 -0.7940 -0.7940 0.5348 0.5348 0.7661 0.7661 0.8525 0.8525 1.8578 1.8578 2.1677 2.1677 2.5220 2.5220 3.3580 3.3580 3.6650 3.6650 3.7065 3.7065 3.7493 3.7493 4.1573 4.1573 4.3753 4.3753 4.5173 4.5173 4.7117 4.7117 4.9422 4.9422 5.8343 5.8343 6.3369 6.3369 7.4865 7.4865 7.7852 7.7852 9.1777 9.1777 10.6673 10.6673 16.0243 16.0243 16.2155 16.2155 18.2701 18.2701 k = 0.0000 0.0000 0.0145 ( 2835 PWs) bands (ev): -16.5960 -16.5960 -16.0022 -16.0022 -15.8029 -15.8029 -15.7762 -15.7762 -0.8857 -0.8857 -0.7927 -0.7927 0.5357 0.5357 0.7664 0.7664 0.8526 0.8526 1.8569 1.8569 2.1655 2.1655 2.5199 2.5199 3.3539 3.3539 3.6604 3.6604 3.7019 3.7019 3.7528 3.7528 4.1616 4.1616 4.3777 4.3777 4.5186 4.5186 4.7140 4.7140 4.9433 4.9433 5.8355 5.8355 6.3361 6.3361 7.4860 7.4860 7.7848 7.7848 9.1764 9.1764 10.6703 10.6703 16.0244 16.0244 16.2122 16.2122 18.2719 18.2719 k = 0.0000 0.0000 0.0290 ( 2837 PWs) bands (ev): -16.5949 -16.5949 -16.0022 -16.0022 -15.8039 -15.8039 -15.7767 -15.7767 -0.8826 -0.8826 -0.7888 -0.7888 0.5383 0.5383 0.7672 0.7672 0.8528 0.8528 1.8544 1.8544 2.1590 2.1590 2.5140 2.5140 3.3418 3.3418 3.6469 3.6469 3.6901 3.6901 3.7616 3.7616 4.1740 4.1740 4.3846 4.3846 4.5224 4.5224 4.7208 4.7208 4.9468 4.9468 5.8395 5.8395 6.3338 6.3338 7.4842 7.4842 7.7837 7.7837 9.1725 9.1725 10.6795 10.6795 16.0244 16.0244 16.2030 16.2030 18.2771 18.2771 k = 0.0000 0.0000 0.0436 ( 2841 PWs) bands (ev): -16.5931 -16.5931 -16.0021 -16.0021 -15.8054 -15.8054 -15.7774 -15.7774 -0.8776 -0.8776 -0.7824 -0.7824 0.5427 0.5427 0.7684 0.7684 0.8533 0.8533 1.8502 1.8502 2.1483 2.1483 2.5041 2.5041 3.3225 3.3225 3.6249 3.6249 3.6744 3.6744 3.7729 3.7729 4.1931 4.1931 4.3958 4.3958 4.5287 4.5287 4.7317 4.7317 4.9526 4.9526 5.8462 5.8462 6.3299 6.3299 7.4814 7.4814 7.7819 7.7819 9.1661 9.1661 10.6946 10.6946 16.0225 16.0225 16.1900 16.1900 18.2854 18.2854 k = 0.0000 0.0000 0.0581 ( 2843 PWs) bands (ev): -16.5905 -16.5905 -16.0020 -16.0020 -15.8077 -15.8077 -15.7784 -15.7784 -0.8706 -0.8706 -0.7734 -0.7734 0.5488 0.5488 0.7702 0.7702 0.8539 0.8539 1.8443 1.8443 2.1335 2.1335 2.4905 2.4905 3.2971 3.2971 3.5953 3.5953 3.6569 3.6569 3.7854 3.7854 4.2174 4.2174 4.4110 4.4110 4.5372 4.5372 4.7463 4.7463 4.9608 4.9608 5.8556 5.8556 6.3246 6.3246 7.4773 7.4773 7.7793 7.7793 9.1571 9.1571 10.7158 10.7158 16.0152 16.0152 16.1769 16.1769 18.2962 18.2962 k = 0.0000 0.0000 0.0726 ( 2844 PWs) bands (ev): -16.5871 -16.5871 -16.0019 -16.0019 -15.8105 -15.8105 -15.7797 -15.7797 -0.8615 -0.8615 -0.7619 -0.7619 0.5567 0.5567 0.7724 0.7724 0.8546 0.8546 1.8365 1.8365 2.1146 2.1146 2.4735 2.4735 3.2666 3.2666 3.5592 3.5592 3.6385 3.6385 3.7982 3.7982 4.2453 4.2453 4.4298 4.4298 4.5478 4.5478 4.7637 4.7637 4.9715 4.9715 5.8679 5.8679 6.3177 6.3177 7.4722 7.4722 7.7760 7.7760 9.1457 9.1457 10.7428 10.7428 15.9974 15.9974 16.1694 16.1694 18.3089 18.3089 k = 0.0000 0.0000 0.0871 ( 2842 PWs) bands (ev): -16.5830 -16.5830 -16.0018 -16.0018 -15.8140 -15.8140 -15.7811 -15.7811 -0.8504 -0.8504 -0.7478 -0.7478 0.5663 0.5663 0.7752 0.7752 0.8555 0.8555 1.8269 1.8269 2.0919 2.0919 2.4534 2.4534 3.2320 3.2320 3.5179 3.5179 3.6199 3.6199 3.8107 3.8107 4.2756 4.2756 4.4519 4.4519 4.5602 4.5602 4.7831 4.7831 4.9847 4.9847 5.8833 5.8833 6.3095 6.3095 7.4660 7.4660 7.7720 7.7720 9.1316 9.1316 10.7756 10.7756 15.9661 15.9661 16.1712 16.1712 18.3228 18.3228 k = 0.0000 0.0000 0.1016 ( 2842 PWs) bands (ev): -16.5782 -16.5782 -16.0018 -16.0018 -15.8181 -15.8181 -15.7827 -15.7827 -0.8374 -0.8374 -0.7313 -0.7313 0.5776 0.5776 0.7785 0.7785 0.8564 0.8564 1.8154 1.8154 2.0655 2.0655 2.4306 2.4306 3.1939 3.1939 3.4727 3.4727 3.6014 3.6014 3.8225 3.8225 4.3074 4.3074 4.4769 4.4769 4.5742 4.5742 4.8038 4.8038 5.0003 5.0003 5.9018 5.9018 6.2999 6.2999 7.4587 7.4587 7.7675 7.7675 9.1151 9.1151 10.8140 10.8140 15.9216 15.9216 16.1823 16.1823 18.3369 18.3369 k = 0.0000 0.0000 0.1162 ( 2840 PWs) bands (ev): -16.5727 -16.5727 -16.0018 -16.0018 -15.8228 -15.8228 -15.7845 -15.7845 -0.8223 -0.8223 -0.7123 -0.7123 0.5905 0.5905 0.7823 0.7823 0.8573 0.8573 1.8018 1.8018 2.0357 2.0357 2.4055 2.4055 3.1529 3.1529 3.4242 3.4242 3.5836 3.5836 3.8332 3.8332 4.3399 4.3399 4.5045 4.5045 4.5895 4.5895 4.8248 4.8248 5.0181 5.0181 5.9236 5.9236 6.2891 6.2891 7.4504 7.4504 7.7624 7.7624 9.0961 9.0961 10.8580 10.8580 15.8667 15.8667 16.2009 16.2009 18.3507 18.3507 k = 0.0000 0.0000 0.1307 ( 2835 PWs) bands (ev): -16.5665 -16.5665 -16.0020 -16.0020 -15.8281 -15.8281 -15.7865 -15.7865 -0.8054 -0.8054 -0.6908 -0.6908 0.6049 0.6049 0.7867 0.7867 0.8582 0.8582 1.7860 1.7860 2.0026 2.0026 2.3789 2.3789 3.1096 3.1096 3.3734 3.3734 3.5669 3.5669 3.8426 3.8426 4.3728 4.3728 4.5344 4.5344 4.6061 4.6061 4.8458 4.8458 5.0379 5.0379 5.9487 5.9487 6.2772 6.2772 7.4411 7.4411 7.7567 7.7567 9.0746 9.0746 10.9072 10.9072 15.8034 15.8034 16.2253 16.2253 18.3633 18.3633 k = 0.0000 0.0000 0.1452 ( 2831 PWs) bands (ev): -16.5596 -16.5596 -16.0023 -16.0023 -15.8337 -15.8337 -15.7886 -15.7886 -0.7864 -0.7864 -0.6670 -0.6670 0.6209 0.6209 0.7915 0.7915 0.8589 0.8589 1.7680 1.7680 1.9664 1.9664 2.3512 2.3512 3.0640 3.0640 3.3206 3.3206 3.5516 3.5516 3.8504 3.8504 4.4058 4.4058 4.5661 4.5661 4.6237 4.6237 4.8663 4.8663 5.0590 5.0590 5.9769 5.9769 6.2644 6.2644 7.4309 7.4309 7.7507 7.7507 9.0507 9.0507 10.9616 10.9616 15.7333 15.7333 16.2544 16.2544 18.3743 18.3743 k = 0.0000 0.0000 0.1597 ( 2830 PWs) bands (ev): -16.5520 -16.5520 -16.0029 -16.0029 -15.8398 -15.8398 -15.7908 -15.7908 -0.7657 -0.7657 -0.6409 -0.6409 0.6382 0.6382 0.7968 0.7968 0.8595 0.8595 1.7475 1.7475 1.9275 1.9275 2.3231 2.3231 3.0166 3.0166 3.2664 3.2664 3.5378 3.5378 3.8565 3.8565 4.4386 4.4386 4.5991 4.5991 4.6424 4.6424 4.8861 4.8861 5.0810 5.0810 6.0080 6.0080 6.2512 6.2512 7.4198 7.4198 7.7443 7.7443 9.0244 9.0244 11.0209 11.0209 15.6576 15.6576 16.2876 16.2876 18.3830 18.3830 k = 0.0000 0.0000 0.1742 ( 2834 PWs) bands (ev): -16.5437 -16.5437 -16.0039 -16.0039 -15.8461 -15.8461 -15.7932 -15.7932 -0.7430 -0.7430 -0.6126 -0.6126 0.6568 0.6568 0.8028 0.8028 0.8600 0.8600 1.7246 1.7246 1.8859 1.8859 2.2953 2.2953 2.9672 2.9672 3.2114 3.2114 3.5257 3.5257 3.8610 3.8610 4.4713 4.4713 4.6325 4.6325 4.6626 4.6626 4.9053 4.9053 5.1032 5.1032 6.0409 6.0409 6.2384 6.2384 7.4079 7.4079 7.7377 7.7377 8.9957 8.9957 11.0849 11.0849 15.5770 15.5770 16.3245 16.3245 18.3891 18.3891 k = 0.0000 0.0000 0.1888 ( 2835 PWs) bands (ev): -16.5348 -16.5348 -16.0053 -16.0053 -15.8525 -15.8525 -15.7957 -15.7957 -0.7186 -0.7186 -0.5821 -0.5821 0.6763 0.6763 0.8092 0.8092 0.8604 0.8604 1.6992 1.6992 1.8418 1.8418 2.2684 2.2684 2.9161 2.9161 3.1560 3.1560 3.5155 3.5155 3.8637 3.8637 4.5037 4.5037 4.6643 4.6643 4.6860 4.6860 4.9238 4.9238 5.1251 5.1251 6.0736 6.0736 6.2283 6.2283 7.3952 7.3952 7.7310 7.7310 8.9647 8.9647 11.1535 11.1535 15.4922 15.4922 16.3648 16.3648 18.3923 18.3923 k = 0.0000 0.0000 0.2033 ( 2835 PWs) bands (ev): -16.5253 -16.5253 -16.0073 -16.0073 -15.8590 -15.8590 -15.7984 -15.7984 -0.6924 -0.6924 -0.5495 -0.5495 0.6963 0.6963 0.8164 0.8164 0.8607 0.8607 1.6713 1.6713 1.7956 1.7956 2.2430 2.2430 2.8632 2.8632 3.1007 3.1007 3.5071 3.5071 3.8648 3.8648 4.5359 4.5359 4.6911 4.6911 4.7154 4.7154 4.9418 4.9418 5.1465 5.1465 6.1008 6.1008 6.2258 6.2258 7.3819 7.3819 7.7242 7.7242 8.9315 8.9315 11.2262 11.2262 15.4036 15.4036 16.4082 16.4082 18.3923 18.3923 k = 0.0000 0.0000 0.2178 ( 2837 PWs) bands (ev): -16.5151 -16.5151 -16.0099 -16.0099 -15.8652 -15.8652 -15.8012 -15.8012 -0.6643 -0.6643 -0.5149 -0.5149 0.7161 0.7161 0.8242 0.8242 0.8614 0.8614 1.6412 1.6412 1.7473 1.7473 2.2196 2.2196 2.8085 2.8085 3.0459 3.0459 3.5006 3.5006 3.8641 3.8641 4.5678 4.5678 4.7139 4.7139 4.7493 4.7493 4.9592 4.9592 5.1670 5.1670 6.1135 6.1135 6.2396 6.2396 7.3679 7.3679 7.7175 7.7175 8.8962 8.8962 11.3031 11.3031 15.3118 15.3118 16.4547 16.4547 18.3891 18.3891 k = 0.0000 0.0000 0.2323 ( 2837 PWs) bands (ev): -16.5043 -16.5043 -16.0135 -16.0135 -15.8711 -15.8711 -15.8041 -15.8041 -0.6346 -0.6346 -0.4783 -0.4783 0.7346 0.7346 0.8327 0.8327 0.8635 0.8635 1.6092 1.6092 1.6973 1.6973 2.1985 2.1985 2.7521 2.7521 2.9919 2.9919 3.4959 3.4959 3.8617 3.8617 4.5992 4.5992 4.7357 4.7357 4.7845 4.7845 4.9762 4.9762 5.1866 5.1866 6.1092 6.1092 6.2720 6.2720 7.3535 7.3535 7.7113 7.7113 8.8588 8.8588 11.3837 11.3837 15.2169 15.2169 16.5040 16.5040 18.3824 18.3824 k = 0.0000 0.0000 0.2468 ( 2837 PWs) bands (ev): -16.4930 -16.4930 -16.0180 -16.0180 -15.8765 -15.8765 -15.8071 -15.8071 -0.6033 -0.6033 -0.4400 -0.4400 0.7502 0.7502 0.8410 0.8410 0.8690 0.8690 1.5756 1.5756 1.6456 1.6456 2.1801 2.1801 2.6939 2.6939 2.9390 2.9390 3.4930 3.4930 3.8578 3.8578 4.6302 4.6302 4.7573 4.7573 4.8196 4.8196 4.9926 4.9926 5.2052 5.2052 6.0948 6.0948 6.3159 6.3159 7.3386 7.3386 7.7055 7.7055 8.8193 8.8193 11.4680 11.4680 15.1194 15.1194 16.5561 16.5561 18.3722 18.3722 k = 0.0000 0.0000 0.2614 ( 2836 PWs) bands (ev): -16.4811 -16.4811 -16.0237 -16.0237 -15.8811 -15.8811 -15.8103 -15.8103 -0.5703 -0.5703 -0.4000 -0.4000 0.7610 0.7610 0.8483 0.8483 0.8804 0.8804 1.5411 1.5411 1.5924 1.5924 2.1645 2.1645 2.6341 2.6341 2.8875 2.8875 3.4918 3.4918 3.8523 3.8523 4.6603 4.6603 4.7791 4.7791 4.8540 4.8540 5.0086 5.0086 5.2230 5.2230 6.0753 6.0753 6.3655 6.3655 7.3235 7.3235 7.7004 7.7004 8.7780 8.7780 11.5555 11.5555 15.0195 15.0195 16.6106 16.6106 18.3584 18.3584 k = 0.0000 0.0000 0.2759 ( 2834 PWs) bands (ev): -16.4686 -16.4686 -16.0306 -16.0306 -15.8850 -15.8850 -15.8135 -15.8135 -0.5359 -0.5359 -0.3585 -0.3585 0.7654 0.7654 0.8548 0.8548 0.8985 0.8985 1.5063 1.5063 1.5380 1.5380 2.1517 2.1517 2.5729 2.5729 2.8374 2.8374 3.4923 3.4923 3.8454 3.8454 4.6896 4.6896 4.8013 4.8013 4.8870 4.8870 5.0241 5.0241 5.2402 5.2402 6.0529 6.0529 6.4184 6.4184 7.3080 7.3080 7.6964 7.6964 8.7348 8.7348 11.6463 11.6463 14.9175 14.9175 16.6675 16.6675 18.3411 18.3411 k = 0.0000 0.0000 0.2904 ( 2835 PWs) bands (ev): -16.4557 -16.4557 -16.0387 -16.0387 -15.8881 -15.8881 -15.8169 -15.8169 -0.5000 -0.5000 -0.3157 -0.3157 0.7635 0.7635 0.8616 0.8616 0.9215 0.9215 1.4720 1.4720 1.4827 1.4827 2.1417 2.1417 2.5105 2.5105 2.7890 2.7890 3.4943 3.4943 3.8371 3.8371 4.7177 4.7177 4.8238 4.8238 4.9180 4.9180 5.0394 5.0394 5.2570 5.2570 6.0285 6.0285 6.4732 6.4732 7.2924 7.2924 7.6937 7.6937 8.6898 8.6898 11.7399 11.7399 14.8135 14.8135 16.7266 16.7266 18.3201 18.3201 k = 0.0000 0.0000 0.3049 ( 2835 PWs) bands (ev): -16.4423 -16.4423 -16.0480 -16.0480 -15.8902 -15.8902 -15.8203 -15.8203 -0.4627 -0.4627 -0.2719 -0.2719 0.7561 0.7561 0.8692 0.8692 0.9478 0.9478 1.4260 1.4260 1.4397 1.4397 2.1344 2.1344 2.4472 2.4472 2.7422 2.7422 3.4978 3.4978 3.8276 3.8276 4.7446 4.7446 4.8466 4.8466 4.9463 4.9463 5.0545 5.0545 5.2739 5.2739 6.0028 6.0028 6.5287 6.5287 7.2768 7.2768 7.6925 7.6925 8.6433 8.6433 11.8362 11.8362 14.7078 14.7078 16.7877 16.7877 18.2954 18.2954 k = 0.0000 0.0000 0.3194 ( 2832 PWs) bands (ev): -16.4284 -16.4284 -16.0585 -16.0585 -15.8915 -15.8915 -15.8238 -15.8238 -0.4241 -0.4241 -0.2272 -0.2272 0.7442 0.7442 0.8774 0.8774 0.9758 0.9758 1.3693 1.3693 1.4096 1.4096 2.1299 2.1299 2.3833 2.3833 2.6969 2.6969 3.5027 3.5027 3.8170 3.8170 4.7701 4.7701 4.8697 4.8697 4.9713 4.9713 5.0699 5.0699 5.2912 5.2912 5.9759 5.9759 6.5841 6.5841 7.2611 7.2611 7.6933 7.6933 8.5953 8.5953 11.9350 11.9350 14.6005 14.6005 16.8507 16.8507 18.2671 18.2671 k = 0.0000 0.0000 0.3340 ( 2836 PWs) bands (ev): -16.4140 -16.4140 -16.0701 -16.0701 -15.8921 -15.8921 -15.8274 -15.8274 -0.3845 -0.3845 -0.1821 -0.1821 0.7287 0.7287 0.8858 0.8858 1.0040 1.0040 1.3122 1.3122 1.3834 1.3834 2.1277 2.1277 2.3194 2.3194 2.6532 2.6532 3.5090 3.5090 3.8053 3.8053 4.7940 4.7940 4.8927 4.8927 4.9924 4.9924 5.0854 5.0854 5.3093 5.3093 5.9480 5.9480 6.6389 6.6389 7.2453 7.2453 7.6964 7.6964 8.5460 8.5460 12.0360 12.0360 14.4919 14.4919 16.9153 16.9153 18.2351 18.2351 k = 0.0000 0.0000 0.3485 ( 2837 PWs) bands (ev): -16.3993 -16.3993 -16.0826 -16.0826 -15.8919 -15.8919 -15.8310 -15.8310 -0.3438 -0.3438 -0.1370 -0.1370 0.7104 0.7104 0.8944 0.8944 1.0306 1.0306 1.2553 1.2553 1.3629 1.3629 2.1273 2.1273 2.2561 2.2561 2.6111 2.6111 3.5165 3.5165 3.7927 3.7927 4.8166 4.8166 4.9153 4.9153 5.0096 5.0096 5.1009 5.1009 5.3286 5.3286 5.9192 5.9192 6.6923 6.6923 7.2297 7.2297 7.7023 7.7023 8.4954 8.4954 12.1392 12.1392 14.3820 14.3820 16.9814 16.9814 18.1995 18.1995 k = 0.0000 0.0000 0.3630 ( 2833 PWs) bands (ev): -16.3842 -16.3842 -16.0960 -16.0960 -15.8912 -15.8912 -15.8347 -15.8347 -0.3022 -0.3022 -0.0927 -0.0927 0.6900 0.6900 0.9026 0.9026 1.0534 1.0534 1.1995 1.1995 1.3500 1.3500 2.1260 2.1260 2.1963 2.1963 2.5705 2.5705 3.5251 3.5251 3.7793 3.7793 4.8377 4.8377 4.9368 4.9368 5.0236 5.0236 5.1157 5.1157 5.3495 5.3495 5.8898 5.8898 6.7438 6.7438 7.2143 7.2143 7.7114 7.7114 8.4439 8.4439 12.2442 12.2442 14.2710 14.2710 17.0487 17.0487 18.1603 18.1603 k = 0.0000 0.0000 0.3775 ( 2833 PWs) bands (ev): -16.3688 -16.3688 -16.1101 -16.1101 -15.8899 -15.8899 -15.8385 -15.8385 -0.2601 -0.2601 -0.0498 -0.0498 0.6686 0.6686 0.9095 0.9095 1.0688 1.0688 1.1467 1.1467 1.3470 1.3470 2.1054 2.1054 2.1587 2.1587 2.5314 2.5314 3.5348 3.5348 3.7653 3.7653 4.8576 4.8576 4.9563 4.9563 5.0354 5.0354 5.1290 5.1290 5.3721 5.3721 5.8596 5.8596 6.7928 6.7928 7.1989 7.1989 7.7242 7.7242 8.3915 8.3915 12.3510 12.3510 14.1590 14.1590 17.1169 17.1169 18.1175 18.1175 k = 0.0000 0.0000 0.3920 ( 2833 PWs) bands (ev): -16.3531 -16.3531 -16.1248 -16.1248 -15.8881 -15.8881 -15.8422 -15.8422 -0.2175 -0.2175 -0.0096 -0.0096 0.6477 0.6477 0.9136 0.9136 1.0675 1.0675 1.1064 1.1064 1.3557 1.3557 2.0515 2.0515 2.1573 2.1573 2.4939 2.4939 3.5456 3.5456 3.7506 3.7506 4.8762 4.8762 4.9726 4.9726 5.0464 5.0464 5.1399 5.1399 5.3966 5.3966 5.8290 5.8290 6.8387 6.8387 7.1834 7.1834 7.7409 7.7409 8.3386 8.3386 12.4592 12.4592 14.0463 14.0463 17.1859 17.1859 18.0713 18.0713 k = 0.0000 0.0000 0.4066 ( 2834 PWs) bands (ev): -16.3371 -16.3371 -16.1400 -16.1400 -15.8860 -15.8860 -15.8460 -15.8460 -0.1748 -0.1748 0.0262 0.0262 0.6292 0.6292 0.9107 0.9107 1.0384 1.0384 1.0942 1.0942 1.3761 1.3761 1.9907 1.9907 2.1661 2.1661 2.4579 2.4579 3.5572 3.5572 3.7355 3.7355 4.8936 4.8936 4.9845 4.9845 5.0582 5.0582 5.1482 5.1482 5.4229 5.4229 5.7978 5.7978 6.8812 6.8812 7.1680 7.1680 7.7620 7.7620 8.2853 8.2853 12.5688 12.5688 13.9329 13.9329 17.2554 17.2554 18.0218 18.0218 k = 0.0000 0.0000 0.4211 ( 2840 PWs) bands (ev): -16.3209 -16.3209 -16.1557 -16.1557 -15.8836 -15.8836 -15.8498 -15.8498 -0.1324 -0.1324 0.0557 0.0557 0.6153 0.6153 0.8932 0.8932 1.0130 1.0130 1.0877 1.0877 1.4062 1.4062 1.9292 1.9292 2.1785 2.1785 2.4235 2.4235 3.5697 3.5697 3.7201 3.7201 4.9098 4.9098 4.9914 4.9914 5.0714 5.0714 5.1535 5.1535 5.4507 5.4507 5.7662 5.7662 6.9201 6.9201 7.1523 7.1523 7.7875 7.7875 8.2319 8.2319 12.6796 12.6796 13.8189 13.8189 17.3252 17.3252 17.9692 17.9692 k = 0.0000 0.0000 0.4356 ( 2842 PWs) bands (ev): -16.3045 -16.3045 -16.1717 -16.1717 -15.8809 -15.8809 -15.8535 -15.8535 -0.0908 -0.0908 0.0765 0.0765 0.6089 0.6089 0.8586 0.8586 1.0044 1.0044 1.0792 1.0792 1.4438 1.4438 1.8682 1.8682 2.1937 2.1937 2.3907 2.3907 3.5829 3.5829 3.7044 3.7044 4.9250 4.9250 4.9937 4.9937 5.0857 5.0857 5.1557 5.1557 5.4800 5.4800 5.7343 5.7343 6.9554 6.9554 7.1363 7.1363 7.8175 7.8175 8.1788 8.1788 12.7914 12.7914 13.7045 13.7045 17.3948 17.3948 17.9136 17.9136 k = 0.0000 0.0000 0.4501 ( 2846 PWs) bands (ev): -16.2879 -16.2879 -16.1880 -16.1880 -15.8780 -15.8780 -15.8573 -15.8573 -0.0507 -0.0507 0.0866 0.0866 0.6121 0.6121 0.8147 0.8147 1.0068 1.0068 1.0688 1.0688 1.4869 1.4869 1.8083 1.8083 2.2113 2.2113 2.3596 2.3596 3.5968 3.5968 3.6886 3.6886 4.9388 4.9388 4.9923 4.9923 5.1001 5.1001 5.1550 5.1550 5.5103 5.5103 5.7022 5.7022 6.9869 6.9869 7.1197 7.1197 7.8519 7.8519 8.1263 8.1263 12.9041 12.9041 13.5899 13.5899 17.4641 17.4641 17.8553 17.8553 k = 0.0000 0.0000 0.4646 ( 2843 PWs) bands (ev): -16.2712 -16.2712 -16.2044 -16.2044 -15.8748 -15.8748 -15.8610 -15.8610 -0.0128 -0.0128 0.0851 0.0851 0.6263 0.6263 0.7687 0.7687 1.0141 1.0141 1.0575 1.0575 1.5341 1.5341 1.7498 1.7498 2.2311 2.2311 2.3302 2.3302 3.6112 3.6112 3.6727 3.6727 4.9516 4.9516 4.9880 4.9880 5.1139 5.1139 5.1516 5.1516 5.5415 5.5415 5.6698 5.6698 7.0151 7.0151 7.1022 7.1022 7.8903 7.8903 8.0750 8.0750 13.0175 13.0175 13.4752 13.4752 17.5327 17.5327 17.7946 17.7946 k = 0.0000 0.0000 0.4792 ( 2848 PWs) bands (ev): -16.2545 -16.2545 -16.2210 -16.2210 -15.8716 -15.8716 -15.8646 -15.8646 0.0214 0.0214 0.0725 0.0725 0.6509 0.6509 0.7244 0.7244 1.0237 1.0237 1.0460 1.0460 1.5845 1.5845 1.6928 1.6928 2.2530 2.2530 2.3026 2.3026 3.6261 3.6261 3.6570 3.6570 4.9630 4.9630 4.9815 4.9815 5.1263 5.1263 5.1454 5.1454 5.5731 5.5731 5.6375 5.6375 7.0403 7.0403 7.0833 7.0833 7.9323 7.9323 8.0252 8.0252 13.1314 13.1314 13.3604 13.3604 17.6004 17.6004 17.7316 17.7316 k = 0.0000 0.0000 0.4937 ( 2844 PWs) bands (ev): -16.2378 -16.2378 -16.2378 -16.2378 -15.8681 -15.8681 -15.8681 -15.8681 0.0505 0.0505 0.0505 0.0505 0.6844 0.6844 0.6844 0.6844 1.0346 1.0346 1.0346 1.0346 1.6376 1.6376 1.6376 1.6376 2.2768 2.2768 2.2768 2.2768 3.6414 3.6414 3.6414 3.6414 4.9731 4.9731 4.9731 4.9731 5.1369 5.1369 5.1369 5.1369 5.6052 5.6052 5.6052 5.6052 7.0629 7.0629 7.0629 7.0629 7.9775 7.9775 7.9775 7.9775 13.2458 13.2458 13.2458 13.2458 17.6668 17.6668 17.6668 17.6668 k = 0.0000 0.0000 0.4937 ( 2844 PWs) bands (ev): -16.2378 -16.2378 -16.2378 -16.2378 -15.8681 -15.8681 -15.8681 -15.8681 0.0505 0.0505 0.0505 0.0505 0.6844 0.6844 0.6844 0.6844 1.0346 1.0346 1.0346 1.0346 1.6376 1.6376 1.6376 1.6376 2.2768 2.2768 2.2768 2.2768 3.6414 3.6414 3.6414 3.6414 4.9731 4.9731 4.9731 4.9731 5.1369 5.1369 5.1369 5.1369 5.6052 5.6052 5.6052 5.6052 7.0629 7.0629 7.0629 7.0629 7.9775 7.9775 7.9775 7.9775 13.2458 13.2458 13.2458 13.2458 17.6668 17.6668 17.6668 17.6668 k = 0.0000 0.0143 0.4937 ( 2846 PWs) bands (ev): -16.2398 -16.2398 -16.2354 -16.2354 -15.8689 -15.8689 -15.8675 -15.8675 0.0473 0.0473 0.0543 0.0543 0.6642 0.6642 0.7032 0.7032 1.0220 1.0220 1.0507 1.0507 1.6137 1.6137 1.6612 1.6612 2.2594 2.2594 2.2913 2.2913 3.6382 3.6382 3.6450 3.6450 4.9651 4.9651 4.9792 4.9792 5.1323 5.1323 5.1435 5.1435 5.5973 5.5973 5.6133 5.6133 7.0485 7.0485 7.0755 7.0755 7.9493 7.9493 8.0049 8.0049 13.2402 13.2402 13.2556 13.2556 17.6591 17.6591 17.6780 17.6780 k = 0.0000 0.0286 0.4937 ( 2840 PWs) bands (ev): -16.2414 -16.2414 -16.2326 -16.2326 -15.8698 -15.8698 -15.8671 -15.8671 0.0444 0.0444 0.0588 0.0588 0.6439 0.6439 0.7194 0.7194 1.0142 1.0142 1.0696 1.0696 1.5896 1.5896 1.6845 1.6845 2.2391 2.2391 2.3026 2.3026 3.6356 3.6356 3.6490 3.6490 4.9559 4.9559 4.9830 4.9830 5.1301 5.1301 5.1514 5.1514 5.5895 5.5895 5.6216 5.6216 7.0323 7.0323 7.0865 7.0865 7.9203 7.9203 8.0314 8.0314 13.2390 13.2390 13.2698 13.2698 17.6548 17.6548 17.6927 17.6927 k = 0.0000 0.0429 0.4937 ( 2845 PWs) bands (ev): -16.2428 -16.2428 -16.2295 -16.2295 -15.8709 -15.8709 -15.8668 -15.8668 0.0419 0.0419 0.0640 0.0640 0.6241 0.6241 0.7316 0.7316 1.0126 1.0126 1.0905 1.0905 1.5650 1.5650 1.7075 1.7075 2.2160 2.2160 2.3110 2.3110 3.6336 3.6336 3.6530 3.6530 4.9459 4.9459 4.9842 4.9842 5.1305 5.1305 5.1600 5.1600 5.5820 5.5820 5.6300 5.6300 7.0143 7.0143 7.0956 7.0956 7.8905 7.8905 8.0571 8.0571 13.2423 13.2423 13.2881 13.2881 17.6537 17.6537 17.7110 17.7110 k = 0.0000 0.0572 0.4937 ( 2844 PWs) bands (ev): -16.2437 -16.2437 -16.2260 -16.2260 -15.8722 -15.8722 -15.8668 -15.8668 0.0394 0.0394 0.0701 0.0701 0.6056 0.6056 0.7387 0.7387 1.0180 1.0180 1.1129 1.1129 1.5400 1.5400 1.7301 1.7301 2.1906 2.1906 2.3165 2.3165 3.6321 3.6321 3.6569 3.6569 4.9355 4.9355 4.9829 4.9829 5.1336 5.1336 5.1690 5.1690 5.5747 5.5747 5.6385 5.6385 6.9945 6.9945 7.1029 7.1029 7.8603 7.8603 8.0819 8.0819 13.2499 13.2499 13.3105 13.3105 17.6558 17.6558 17.7330 17.7330 k = 0.0000 0.0714 0.4937 ( 2844 PWs) bands (ev): -16.2443 -16.2443 -16.2222 -16.2222 -15.8736 -15.8736 -15.8669 -15.8669 0.0368 0.0368 0.0770 0.0770 0.5889 0.5889 0.7403 0.7403 1.0308 1.0308 1.1365 1.1365 1.5146 1.5146 1.7522 1.7522 2.1632 2.1632 2.3193 2.3193 3.6312 3.6312 3.6605 3.6605 4.9249 4.9249 4.9795 4.9795 5.1388 5.1388 5.1780 5.1780 5.5678 5.5678 5.6472 5.6472 6.9728 6.9728 7.1083 7.1083 7.8298 7.8298 8.1060 8.1060 13.2620 13.2620 13.3368 13.3368 17.6607 17.6607 17.7585 17.7585 k = 0.0000 0.0857 0.4937 ( 2848 PWs) bands (ev): -16.2445 -16.2445 -16.2181 -16.2181 -15.8751 -15.8751 -15.8672 -15.8672 0.0339 0.0339 0.0848 0.0848 0.5743 0.5743 0.7370 0.7370 1.0504 1.0504 1.1609 1.1609 1.4886 1.4886 1.7733 1.7733 2.1345 2.1345 2.3198 2.3198 3.6306 3.6306 3.6634 3.6634 4.9144 4.9144 4.9746 4.9746 5.1456 5.1456 5.1867 5.1867 5.5612 5.5612 5.6559 5.6559 6.9491 6.9491 7.1116 7.1116 7.7994 7.7994 8.1295 8.1295 13.2784 13.2784 13.3670 13.3670 17.6685 17.6685 17.7877 17.7877 k = 0.0000 0.1000 0.4937 ( 2842 PWs) bands (ev): -16.2443 -16.2443 -16.2136 -16.2136 -15.8768 -15.8768 -15.8676 -15.8676 0.0304 0.0304 0.0936 0.0936 0.5623 0.5623 0.7299 0.7299 1.0756 1.0756 1.1859 1.1859 1.4621 1.4621 1.7928 1.7928 2.1056 2.1056 2.3182 2.3182 3.6302 3.6302 3.6656 3.6656 4.9041 4.9041 4.9689 4.9689 5.1532 5.1532 5.1951 5.1951 5.5550 5.5550 5.6648 5.6648 6.9236 6.9236 7.1125 7.1125 7.7695 7.7695 8.1525 8.1525 13.2991 13.2991 13.4009 13.4009 17.6787 17.6787 17.8205 17.8205 k = 0.0000 0.1143 0.4937 ( 2844 PWs) bands (ev): -16.2438 -16.2438 -16.2089 -16.2089 -15.8786 -15.8786 -15.8683 -15.8683 0.0262 0.0262 0.1032 0.1032 0.5532 0.5532 0.7201 0.7201 1.1048 1.1048 1.2114 1.2114 1.4352 1.4352 1.8095 1.8095 2.0780 2.0780 2.3148 2.3148 3.6300 3.6300 3.6666 3.6666 4.8938 4.8938 4.9628 4.9628 5.1610 5.1610 5.2028 5.2028 5.5494 5.5494 5.6739 5.6739 6.8962 6.8962 7.1108 7.1108 7.7406 7.7406 8.1750 8.1750 13.3241 13.3241 13.4383 13.4383 17.6911 17.6911 17.8567 17.8567 k = 0.0000 0.1286 0.4937 ( 2841 PWs) bands (ev): -16.2430 -16.2430 -16.2038 -16.2038 -15.8805 -15.8805 -15.8691 -15.8691 0.0212 0.0212 0.1137 0.1137 0.5472 0.5472 0.7086 0.7086 1.1370 1.1370 1.2372 1.2372 1.4081 1.4081 1.8211 1.8211 2.0541 2.0541 2.3100 2.3100 3.6296 3.6296 3.6665 3.6665 4.8836 4.8836 4.9569 4.9569 5.1684 5.1684 5.2100 5.2100 5.5443 5.5443 5.6831 5.6831 6.8669 6.8669 7.1059 7.1059 7.7132 7.7132 8.1973 8.1973 13.3532 13.3532 13.4791 13.4791 17.7055 17.7055 17.8965 17.8965 k = 0.0000 0.1429 0.4937 ( 2842 PWs) bands (ev): -16.2418 -16.2418 -16.1984 -16.1984 -15.8825 -15.8825 -15.8702 -15.8702 0.0151 0.0151 0.1249 0.1249 0.5444 0.5444 0.6962 0.6962 1.1707 1.1707 1.2631 1.2631 1.3813 1.3813 1.8244 1.8244 2.0377 2.0377 2.3041 2.3041 3.6289 3.6289 3.6649 3.6649 4.8735 4.8735 4.9512 4.9512 5.1751 5.1751 5.2165 5.2165 5.5398 5.5398 5.6924 5.6924 6.8357 6.8357 7.0976 7.0976 7.6880 7.6880 8.2193 8.2193 13.3864 13.3864 13.5232 13.5232 17.7216 17.7216 17.9395 17.9395 k = 0.0000 0.1572 0.4937 ( 2840 PWs) bands (ev): -16.2403 -16.2403 -16.1928 -16.1928 -15.8846 -15.8846 -15.8714 -15.8714 0.0080 0.0080 0.1368 0.1368 0.5449 0.5449 0.6836 0.6836 1.2038 1.2038 1.2889 1.2889 1.3563 1.3563 1.8164 1.8164 2.0319 2.0319 2.2975 2.2975 3.6277 3.6277 3.6618 3.6618 4.8634 4.8634 4.9461 4.9461 5.1805 5.1805 5.2225 5.2225 5.5360 5.5360 5.7020 5.7020 6.8027 6.8027 7.0855 7.0855 7.6654 7.6654 8.2412 8.2412 13.4237 13.4237 13.5703 13.5703 17.7389 17.7389 17.9858 17.9858 k = 0.0000 0.1715 0.4937 ( 2841 PWs) bands (ev): -16.2385 -16.2385 -16.1869 -16.1869 -15.8868 -15.8868 -15.8728 -15.8728 -0.0002 -0.0002 0.1494 0.1494 0.5486 0.5486 0.6711 0.6711 1.2310 1.2310 1.3140 1.3140 1.3387 1.3387 1.7969 1.7969 2.0374 2.0374 2.2905 2.2905 3.6260 3.6260 3.6572 3.6572 4.8532 4.8532 4.9415 4.9415 5.1844 5.1844 5.2279 5.2279 5.5330 5.5330 5.7117 5.7117 6.7680 6.7680 7.0692 7.0692 7.6461 7.6461 8.2630 8.2630 13.4647 13.4647 13.6204 13.6204 17.7570 17.7570 18.0351 18.0351 k = 0.0000 0.1857 0.4937 ( 2840 PWs) bands (ev): -16.2363 -16.2363 -16.1807 -16.1807 -15.8891 -15.8891 -15.8744 -15.8744 -0.0093 -0.0093 0.1623 0.1623 0.5555 0.5555 0.6592 0.6592 1.2391 1.2391 1.3349 1.3349 1.3445 1.3445 1.7685 1.7685 2.0519 2.0519 2.2834 2.2834 3.6235 3.6235 3.6510 3.6510 4.8429 4.8429 4.9373 4.9373 5.1866 5.1866 5.2327 5.2327 5.5308 5.5308 5.7216 5.7216 6.7317 6.7317 7.0485 7.0485 7.6305 7.6305 8.2849 8.2849 13.5095 13.5095 13.6733 13.6733 17.7755 17.7755 18.0874 18.0874 k = 0.0000 0.2000 0.4937 ( 2847 PWs) bands (ev): -16.2339 -16.2339 -16.1744 -16.1744 -15.8915 -15.8915 -15.8761 -15.8761 -0.0194 -0.0194 0.1754 0.1754 0.5653 0.5653 0.6483 0.6483 1.2236 1.2236 1.3610 1.3610 1.3684 1.3684 1.7346 1.7346 2.0723 2.0723 2.2764 2.2764 3.6202 3.6202 3.6432 3.6432 4.8322 4.8322 4.9333 4.9333 5.1871 5.1871 5.2368 5.2368 5.5295 5.5295 5.7318 5.7318 6.6939 6.6939 7.0233 7.0233 7.6187 7.6187 8.3069 8.3069 13.5579 13.5579 13.7288 13.7288 17.7939 17.7939 18.1423 18.1423 k = 0.0000 0.2143 0.4937 ( 2851 PWs) bands (ev): -16.2312 -16.2312 -16.1678 -16.1678 -15.8940 -15.8940 -15.8781 -15.8781 -0.0303 -0.0303 0.1886 0.1886 0.5777 0.5777 0.6388 0.6388 1.1971 1.1971 1.3897 1.3897 1.3999 1.3999 1.6980 1.6980 2.0964 2.0964 2.2698 2.2698 3.6160 3.6160 3.6339 3.6339 4.8215 4.8215 4.9294 4.9294 5.1859 5.1859 5.2399 5.2399 5.5290 5.5290 5.7422 5.7422 6.6548 6.6548 6.9939 6.9939 7.6107 7.6107 8.3291 8.3291 13.6098 13.6098 13.7868 13.7868 17.8117 17.8117 18.1997 18.1997 k = 0.0000 0.2286 0.4937 ( 2853 PWs) bands (ev): -16.2282 -16.2282 -16.1610 -16.1610 -15.8965 -15.8965 -15.8802 -15.8802 -0.0418 -0.0418 0.2014 0.2014 0.5919 0.5919 0.6317 0.6317 1.1666 1.1666 1.4128 1.4128 1.4393 1.4393 1.6607 1.6607 2.1230 2.1230 2.2640 2.2640 3.6108 3.6108 3.6233 3.6233 4.8106 4.8106 4.9253 4.9253 5.1832 5.1832 5.2419 5.2419 5.5295 5.5295 5.7529 5.7529 6.6145 6.6145 6.9606 6.9606 7.6066 7.6066 8.3514 8.3514 13.6651 13.6651 13.8472 13.8472 17.8284 17.8284 18.2592 18.2592 k = 0.0000 0.2429 0.4937 ( 2848 PWs) bands (ev): -16.2250 -16.2250 -16.1541 -16.1541 -15.8990 -15.8990 -15.8825 -15.8825 -0.0538 -0.0538 0.2137 0.2137 0.6049 0.6049 0.6301 0.6301 1.1343 1.1343 1.4324 1.4324 1.4807 1.4807 1.6254 1.6254 2.1508 2.1508 2.2594 2.2594 3.6042 3.6042 3.6118 3.6118 4.7995 4.7995 4.9207 4.9207 5.1792 5.1792 5.2426 5.2426 5.5310 5.5310 5.7639 5.7639 6.5732 6.5732 6.9238 6.9238 7.6058 7.6058 8.3739 8.3739 13.7235 13.7235 13.9098 13.9098 17.8431 17.8431 18.3206 18.3206 k = 0.0000 0.2572 0.4937 ( 2854 PWs) bands (ev): -16.2215 -16.2215 -16.1471 -16.1471 -15.9016 -15.9016 -15.8850 -15.8850 -0.0662 -0.0662 0.2249 0.2249 0.6098 0.6098 0.6411 0.6411 1.1011 1.1011 1.4455 1.4455 1.5218 1.5218 1.5968 1.5968 2.1785 2.1785 2.2570 2.2570 3.5946 3.5946 3.6012 3.6012 4.7881 4.7881 4.9153 4.9153 5.1739 5.1739 5.2418 5.2418 5.5333 5.5333 5.7753 5.7753 6.5311 6.5311 6.8840 6.8840 7.6080 7.6080 8.3966 8.3966 13.7850 13.7850 13.9744 13.9744 17.8555 17.8555 18.3835 18.3835 k = 0.0000 0.2715 0.4937 ( 2858 PWs) bands (ev): -16.2178 -16.2178 -16.1399 -16.1399 -15.9041 -15.9041 -15.8876 -15.8876 -0.0788 -0.0788 0.2347 0.2347 0.6101 0.6101 0.6610 0.6610 1.0676 1.0676 1.4454 1.4454 1.5562 1.5562 1.5881 1.5881 2.2030 2.2030 2.2597 2.2597 3.5812 3.5812 3.5926 3.5926 4.7765 4.7765 4.9088 4.9088 5.1675 5.1675 5.2395 5.2395 5.5367 5.5367 5.7869 5.7869 6.4884 6.4884 6.8417 6.8417 7.6129 7.6129 8.4194 8.4194 13.8494 13.8494 14.0410 14.0410 17.8646 17.8646 18.4473 18.4473 k = 0.0000 0.2858 0.4937 ( 2853 PWs) bands (ev): -16.2139 -16.2139 -16.1326 -16.1326 -15.9067 -15.9067 -15.8903 -15.8903 -0.0915 -0.0915 0.2426 0.2426 0.6116 0.6116 0.6846 0.6846 1.0340 1.0340 1.4277 1.4277 1.5700 1.5700 1.6176 1.6176 2.2183 2.2183 2.2734 2.2734 3.5659 3.5659 3.5840 3.5840 4.7646 4.7646 4.9013 4.9013 5.1601 5.1601 5.2355 5.2355 5.5410 5.5410 5.7990 5.7990 6.4454 6.4454 6.7975 6.7975 7.6200 7.6200 8.4425 8.4425 13.9167 13.9167 14.1095 14.1095 17.8700 17.8700 18.5116 18.5116 k = 0.0000 0.3000 0.4937 ( 2857 PWs) bands (ev): -16.2098 -16.2098 -16.1253 -16.1253 -15.9093 -15.9093 -15.8932 -15.8932 -0.1043 -0.1043 0.2483 0.2483 0.6156 0.6156 0.7104 0.7104 1.0007 1.0007 1.3977 1.3977 1.5846 1.5846 1.6586 1.6586 2.2234 2.2234 2.2989 2.2989 3.5496 3.5496 3.5750 3.5750 4.7524 4.7524 4.8923 4.8923 5.1516 5.1516 5.2299 5.2299 5.5461 5.5461 5.8113 5.8113 6.4022 6.4022 6.7519 6.7519 7.6289 7.6289 8.4656 8.4656 13.9866 13.9866 14.1796 14.1796 17.8707 17.8707 18.5757 18.5757 k = 0.0000 0.3143 0.4937 ( 2859 PWs) bands (ev): -16.2056 -16.2056 -16.1179 -16.1179 -15.9119 -15.9119 -15.8963 -15.8963 -0.1171 -0.1171 0.2514 0.2514 0.6226 0.6226 0.7378 0.7378 0.9679 0.9679 1.3622 1.3622 1.6035 1.6035 1.7008 1.7008 2.2243 2.2243 2.3300 2.3300 3.5325 3.5325 3.5656 3.5656 4.7400 4.7400 4.8819 4.8819 5.1420 5.1420 5.2227 5.2227 5.5520 5.5520 5.8238 5.8238 6.3589 6.3589 6.7052 6.7052 7.6393 7.6393 8.4890 8.4890 14.0590 14.0590 14.2514 14.2514 17.8663 17.8663 18.6385 18.6385 k = 0.0000 0.3286 0.4937 ( 2859 PWs) bands (ev): -16.2012 -16.2012 -16.1104 -16.1104 -15.9145 -15.9145 -15.8994 -15.8994 -0.1297 -0.1297 0.2518 0.2518 0.6328 0.6328 0.7665 0.7665 0.9359 0.9359 1.3247 1.3247 1.6246 1.6246 1.7427 1.7427 2.2243 2.2243 2.3635 2.3635 3.5148 3.5148 3.5557 3.5557 4.7273 4.7273 4.8700 4.8700 5.1314 5.1314 5.2140 5.2140 5.5586 5.5586 5.8366 5.8366 6.3161 6.3161 6.6579 6.6579 7.6510 7.6510 8.5123 8.5123 14.1338 14.1338 14.3248 14.3248 17.8561 17.8561 18.6992 18.6992 k = 0.0000 0.3429 0.4937 ( 2858 PWs) bands (ev): -16.1966 -16.1966 -16.1030 -16.1030 -15.9170 -15.9170 -15.9027 -15.9027 -0.1423 -0.1423 0.2495 0.2495 0.6462 0.6462 0.7962 0.7962 0.9049 0.9049 1.2869 1.2869 1.6466 1.6466 1.7840 1.7840 2.2243 2.2243 2.3983 2.3983 3.4966 3.4966 3.5456 3.5456 4.7144 4.7144 4.8565 4.8565 5.1196 5.1196 5.2040 5.2040 5.5658 5.5658 5.8495 5.8495 6.2740 6.2740 6.6104 6.6104 7.6636 7.6636 8.5357 8.5357 14.2110 14.2110 14.3996 14.3996 17.8396 17.8396 18.7560 18.7560 k = 0.0000 0.3572 0.4937 ( 2864 PWs) bands (ev): -16.1920 -16.1920 -16.0957 -16.0957 -15.9195 -15.9195 -15.9061 -15.9061 -0.1546 -0.1546 0.2445 0.2445 0.6623 0.6623 0.8267 0.8267 0.8752 0.8752 1.2496 1.2496 1.6690 1.6690 1.8242 1.8242 2.2248 2.2248 2.4339 2.4339 3.4782 3.4782 3.5353 3.5353 4.7012 4.7012 4.8416 4.8416 5.1064 5.1064 5.1928 5.1928 5.5733 5.5733 5.8623 5.8623 6.2326 6.2326 6.5628 6.5628 7.6768 7.6768 8.5590 8.5590 14.2902 14.2902 14.4757 14.4757 17.8162 17.8162 18.8073 18.8073 k = 0.0000 0.3715 0.4937 ( 2862 PWs) bands (ev): -16.1873 -16.1873 -16.0883 -16.0883 -15.9220 -15.9220 -15.9095 -15.9095 -0.1668 -0.1668 0.2372 0.2372 0.6809 0.6809 0.8461 0.8461 0.8584 0.8584 1.2135 1.2135 1.6915 1.6915 1.8630 1.8630 2.2261 2.2261 2.4699 2.4699 3.4596 3.4596 3.5248 3.5248 4.6877 4.6877 4.8253 4.8253 5.0920 5.0920 5.1806 5.1806 5.5812 5.5812 5.8750 5.8750 6.1926 6.1926 6.5157 6.5157 7.6905 7.6905 8.5821 8.5821 14.3715 14.3715 14.5531 14.5531 17.7858 17.7858 18.8505 18.8505 k = 0.0000 0.3858 0.4937 ( 2862 PWs) bands (ev): -16.1826 -16.1826 -16.0811 -16.0811 -15.9244 -15.9244 -15.9130 -15.9130 -0.1787 -0.1787 0.2276 0.2276 0.7013 0.7013 0.8203 0.8203 0.8888 0.8888 1.1791 1.1791 1.7139 1.7139 1.9001 1.9001 2.2282 2.2282 2.5062 2.5062 3.4409 3.4409 3.5145 3.5145 4.6741 4.6741 4.8077 4.8077 5.0763 5.0763 5.1675 5.1675 5.5891 5.5891 5.8873 5.8873 6.1543 6.1543 6.4691 6.4691 7.7045 7.7045 8.6051 8.6051 14.4548 14.4548 14.6318 14.6318 17.7481 17.7481 18.8829 18.8829 k = 0.0000 0.4001 0.4937 ( 2859 PWs) bands (ev): -16.1778 -16.1778 -16.0740 -16.0740 -15.9268 -15.9268 -15.9164 -15.9164 -0.1904 -0.1904 0.2162 0.2162 0.7220 0.7220 0.7973 0.7973 0.9189 0.9189 1.1473 1.1473 1.7361 1.7361 1.9351 1.9351 2.2316 2.2316 2.5426 2.5426 3.4225 3.4225 3.5042 3.5042 4.6603 4.6603 4.7890 4.7890 5.0592 5.0592 5.1538 5.1538 5.5969 5.5969 5.8987 5.8987 6.1183 6.1183 6.4235 6.4235 7.7186 7.7186 8.6279 8.6279 14.5398 14.5398 14.7115 14.7115 17.7031 17.7031 18.9014 18.9014 k = 0.0000 0.4143 0.4937 ( 2859 PWs) bands (ev): -16.1730 -16.1730 -16.0670 -16.0670 -15.9292 -15.9292 -15.9198 -15.9198 -0.2018 -0.2018 0.2031 0.2031 0.7373 0.7373 0.7830 0.7830 0.9468 0.9468 1.1194 1.1194 1.7581 1.7581 1.9674 1.9674 2.2363 2.2363 2.5790 2.5790 3.4044 3.4044 3.4942 3.4942 4.6465 4.6465 4.7691 4.7691 5.0409 5.0409 5.1395 5.1395 5.6043 5.6043 5.9087 5.9087 6.0852 6.0852 6.3790 6.3790 7.7325 7.7325 8.6504 8.6504 14.6266 14.6266 14.7924 14.7924 17.6508 17.6508 18.9034 18.9034 k = 0.0000 0.4286 0.4937 ( 2857 PWs) bands (ev): -16.1683 -16.1683 -16.0603 -16.0603 -15.9316 -15.9316 -15.9230 -15.9230 -0.2130 -0.2130 0.1886 0.1886 0.7328 0.7328 0.7914 0.7914 0.9691 0.9691 1.0987 1.0987 1.7799 1.7799 1.9966 1.9966 2.2428 2.2428 2.6151 2.6151 3.3867 3.3867 3.4846 3.4846 4.6325 4.6325 4.7483 4.7483 5.0216 5.0216 5.1246 5.1246 5.6110 5.6110 5.9161 5.9161 6.0565 6.0565 6.3360 6.3360 7.7462 7.7462 8.6726 8.6726 14.7149 14.7149 14.8743 14.8743 17.5916 17.5916 18.8875 18.8875 k = 0.0000 0.4429 0.4937 ( 2861 PWs) bands (ev): -16.1637 -16.1637 -16.0537 -16.0537 -15.9341 -15.9341 -15.9260 -15.9260 -0.2239 -0.2239 0.1730 0.1730 0.7165 0.7165 0.8142 0.8142 0.9796 0.9796 1.0915 1.0915 1.8013 1.8013 2.0220 2.0220 2.2514 2.2514 2.6508 2.6508 3.3698 3.3698 3.4754 3.4754 4.6184 4.6184 4.7266 4.7266 5.0014 5.0014 5.1093 5.1093 5.6168 5.6168 5.9190 5.9190 6.0339 6.0339 6.2947 6.2947 7.7595 7.7595 8.6944 8.6944 14.8047 14.8047 14.9571 14.9571 17.5257 17.5257 18.8538 18.8538 k = 0.0000 0.4572 0.4937 ( 2863 PWs) bands (ev): -16.1591 -16.1591 -16.0474 -16.0474 -15.9369 -15.9369 -15.9286 -15.9286 -0.2346 -0.2346 0.1565 0.1565 0.6988 0.6988 0.8409 0.8409 0.9741 0.9741 1.1019 1.1019 1.8223 1.8223 2.0431 2.0431 2.2624 2.2624 2.6858 2.6858 3.3537 3.3537 3.4666 3.4666 4.6044 4.6044 4.7042 4.7042 4.9806 4.9806 5.0938 5.0938 5.6214 5.6214 5.9155 5.9155 6.0197 6.0197 6.2555 6.2555 7.7723 7.7723 8.7157 8.7157 14.8958 14.8958 15.0409 15.0409 17.4536 17.4536 18.8045 18.8045 k = 0.0000 0.4715 0.4937 ( 2866 PWs) bands (ev): -16.1548 -16.1548 -16.0413 -16.0413 -15.9398 -15.9398 -15.9308 -15.9308 -0.2449 -0.2449 0.1394 0.1394 0.6818 0.6818 0.8686 0.8686 0.9589 0.9589 1.1237 1.1237 1.8431 1.8431 2.0598 2.0598 2.2757 2.2757 2.7199 2.7199 3.3389 3.3389 3.4585 3.4585 4.5904 4.5904 4.6812 4.6812 4.9593 4.9593 5.0780 5.0780 5.6243 5.6243 5.9054 5.9054 6.0142 6.0142 6.2187 6.2187 7.7845 7.7845 8.7365 8.7365 14.9882 14.9882 15.1256 15.1256 17.3757 17.3757 18.7422 18.7422 k = 0.0000 0.4858 0.4937 ( 2862 PWs) bands (ev): -16.1506 -16.1506 -16.0356 -16.0356 -15.9429 -15.9429 -15.9325 -15.9325 -0.2549 -0.2549 0.1219 0.1219 0.6659 0.6659 0.8952 0.8952 0.9421 0.9421 1.1503 1.1503 1.8636 1.8636 2.0719 2.0719 2.2912 2.2912 2.7528 2.7528 3.3255 3.3255 3.4509 3.4509 4.5765 4.5765 4.6577 4.6577 4.9380 4.9380 5.0622 5.0622 5.6254 5.6254 5.8917 5.8917 6.0143 6.0143 6.1850 6.1850 7.7959 7.7959 8.7568 8.7568 15.0818 15.0818 15.2111 15.2111 17.2925 17.2925 18.6702 18.6702 k = 0.0000 0.5001 0.4937 ( 2856 PWs) bands (ev): -16.1466 -16.1466 -16.0302 -16.0302 -15.9461 -15.9461 -15.9338 -15.9338 -0.2647 -0.2647 0.1042 0.1042 0.6513 0.6513 0.9066 0.9066 0.9403 0.9403 1.1785 1.1785 1.8837 1.8837 2.0799 2.0799 2.3084 2.3084 2.7842 2.7842 3.3140 3.3140 3.4438 3.4438 4.5628 4.5628 4.6338 4.6338 4.9167 4.9167 5.0464 5.0464 5.6243 5.6243 5.8774 5.8774 6.0162 6.0162 6.1553 6.1553 7.8065 7.8065 8.7765 8.7765 15.1764 15.1764 15.2974 15.2974 17.2046 17.2046 18.5910 18.5910 k = 0.0000 0.5144 0.4937 ( 2854 PWs) bands (ev): -16.1430 -16.1430 -16.0251 -16.0251 -15.9492 -15.9492 -15.9347 -15.9347 -0.2742 -0.2742 0.0865 0.0865 0.6379 0.6379 0.8930 0.8930 0.9644 0.9644 1.2067 1.2067 1.9035 1.9035 2.0842 2.0842 2.3265 2.3265 2.8135 2.8135 3.3047 3.3047 3.4374 3.4374 4.5493 4.5493 4.6097 4.6097 4.8958 4.8958 5.0308 5.0308 5.6209 5.6209 5.8646 5.8646 6.0167 6.0167 6.1311 6.1311 7.8162 7.8162 8.7956 8.7956 15.2720 15.2720 15.3845 15.3845 17.1124 17.1124 18.5069 18.5069 k = 0.0000 0.5286 0.4937 ( 2857 PWs) bands (ev): -16.1398 -16.1398 -16.0204 -16.0204 -15.9521 -15.9521 -15.9353 -15.9353 -0.2833 -0.2833 0.0690 0.0690 0.6256 0.6256 0.8758 0.8758 0.9932 0.9932 1.2343 1.2343 1.9229 1.9229 2.0854 2.0854 2.3449 2.3449 2.8403 2.8403 3.2983 3.2983 3.4314 3.4314 4.5360 4.5360 4.5853 4.5853 4.8754 4.8754 5.0154 5.0154 5.6153 5.6153 5.8540 5.8540 6.0129 6.0129 6.1142 6.1142 7.8248 7.8248 8.8139 8.8139 15.3684 15.3684 15.4724 15.4724 17.0164 17.0164 18.4195 18.4195 k = 0.0000 0.5429 0.4937 ( 2860 PWs) bands (ev): -16.1370 -16.1370 -16.0161 -16.0161 -15.9549 -15.9549 -15.9357 -15.9357 -0.2920 -0.2920 0.0519 0.0519 0.6144 0.6144 0.8593 0.8593 1.0227 1.0227 1.2607 1.2607 1.9421 1.9421 2.0838 2.0838 2.3630 2.3630 2.8641 2.8641 3.2950 3.2950 3.4259 3.4259 4.5229 4.5229 4.5611 4.5611 4.8559 4.8559 5.0005 5.0005 5.6078 5.6078 5.8460 5.8460 6.0035 6.0035 6.1056 6.1056 7.8324 7.8324 8.8316 8.8316 15.4655 15.4655 15.5609 15.5609 16.9172 16.9172 18.3301 18.3301 k = 0.0000 0.5572 0.4937 ( 2860 PWs) bands (ev): -16.1346 -16.1346 -16.0122 -16.0122 -15.9574 -15.9574 -15.9358 -15.9358 -0.3005 -0.3005 0.0353 0.0353 0.6042 0.6042 0.8441 0.8441 1.0522 1.0522 1.2857 1.2857 1.9609 1.9609 2.0800 2.0800 2.3803 2.3803 2.8845 2.8845 3.2955 3.2955 3.4208 3.4208 4.5096 4.5096 4.5374 4.5374 4.8375 4.8375 4.9862 4.9862 5.5989 5.5989 5.8403 5.8403 5.9898 5.9898 6.1039 6.1039 7.8387 7.8387 8.8485 8.8485 15.5631 15.5631 15.6501 15.6501 16.8152 16.8152 18.2396 18.2396 k = 0.0000 0.5715 0.4937 ( 2860 PWs) bands (ev): -16.1328 -16.1328 -16.0087 -16.0087 -15.9595 -15.9595 -15.9356 -15.9356 -0.3086 -0.3086 0.0195 0.0195 0.5949 0.5949 0.8305 0.8305 1.0814 1.0814 1.3089 1.3089 1.9794 1.9794 2.0742 2.0742 2.3965 2.3965 2.9011 2.9011 3.3001 3.3001 3.4160 3.4160 4.4951 4.4951 4.5157 4.5157 4.8203 4.8203 4.9727 4.9727 5.5892 5.5892 5.8364 5.8364 5.9745 5.9745 6.1063 6.1063 7.8439 7.8439 8.8646 8.8646 15.6612 15.6612 15.7398 15.7398 16.7108 16.7108 18.1489 18.1489 k = 0.0000 0.5858 0.4937 ( 2858 PWs) bands (ev): -16.1316 -16.1316 -16.0055 -16.0055 -15.9612 -15.9612 -15.9352 -15.9352 -0.3162 -0.3162 0.0045 0.0045 0.5865 0.5865 0.8185 0.8185 1.1100 1.1100 1.3301 1.3301 1.9974 1.9974 2.0666 2.0666 2.4113 2.4113 2.9138 2.9138 3.3088 3.3088 3.4113 3.4113 4.4768 4.4768 4.4987 4.4987 4.8046 4.8046 4.9602 4.9602 5.5794 5.5794 5.8339 5.8339 5.9595 5.9595 6.1107 6.1107 7.8478 7.8478 8.8799 8.8799 15.7595 15.7595 15.8301 15.8301 16.6045 16.6045 18.0583 18.0583 k = 0.0000 0.6001 0.4937 ( 2858 PWs) bands (ev): -16.1310 -16.1310 -16.0026 -16.0026 -15.9625 -15.9625 -15.9346 -15.9346 -0.3235 -0.3235 -0.0096 -0.0096 0.5788 0.5788 0.8083 0.8083 1.1378 1.1378 1.3492 1.3492 2.0150 2.0150 2.0575 2.0575 2.4244 2.4244 2.9227 2.9227 3.3213 3.3213 3.4067 3.4067 4.4549 4.4549 4.4864 4.4864 4.7904 4.7904 4.9487 4.9487 5.5698 5.5698 5.8324 5.8324 5.9460 5.9460 6.1159 6.1159 7.8503 7.8503 8.8944 8.8944 15.8576 15.8576 15.9207 15.9207 16.4970 16.4970 17.9686 17.9686 k = 0.0000 0.6144 0.4937 ( 2858 PWs) bands (ev): -16.1312 -16.1312 -16.0001 -16.0001 -15.9633 -15.9633 -15.9339 -15.9339 -0.3304 -0.3304 -0.0227 -0.0227 0.5719 0.5719 0.7997 0.7997 1.1647 1.1647 1.3659 1.3659 2.0318 2.0318 2.0472 2.0472 2.4357 2.4357 2.9283 2.9283 3.3372 3.3372 3.4022 3.4022 4.4317 4.4317 4.4768 4.4768 4.7779 4.7779 4.9385 4.9385 5.5610 5.5610 5.8315 5.8315 5.9348 5.9348 6.1214 6.1214 7.8515 7.8515 8.9080 8.9080 15.9547 15.9547 16.0114 16.0114 16.3893 16.3893 17.8800 17.8800 k = 0.0000 0.6287 0.4937 ( 2854 PWs) bands (ev): -16.1320 -16.1320 -15.9978 -15.9978 -15.9636 -15.9636 -15.9331 -15.9331 -0.3369 -0.3369 -0.0347 -0.0347 0.5656 0.5656 0.7929 0.7929 1.1906 1.1906 1.3803 1.3803 2.0341 2.0341 2.0494 2.0494 2.4452 2.4452 2.9313 2.9313 3.3556 3.3556 3.3980 3.3980 4.4084 4.4084 4.4690 4.4690 4.7673 4.7673 4.9296 4.9296 5.5534 5.5534 5.8308 5.8308 5.9261 5.9261 6.1267 6.1267 7.8513 7.8513 8.9207 8.9207 16.0473 16.0473 16.1015 16.1015 16.2856 16.2856 17.7930 17.7930 k = 0.0000 0.6429 0.4937 ( 2852 PWs) bands (ev): -16.1335 -16.1335 -15.9958 -15.9958 -15.9634 -15.9634 -15.9323 -15.9323 -0.3430 -0.3430 -0.0456 -0.0456 0.5599 0.5599 0.7878 0.7878 1.2152 1.2152 1.3922 1.3922 2.0214 2.0214 2.0648 2.0648 2.4526 2.4526 2.9323 2.9323 3.3739 3.3739 3.3956 3.3956 4.3854 4.3854 4.4627 4.4627 4.7586 4.7586 4.9222 4.9222 5.5471 5.5471 5.8302 5.8302 5.9201 5.9201 6.1317 6.1317 7.8497 7.8497 8.9326 8.9326 16.1008 16.1008 16.1862 16.1862 16.2251 16.2251 17.7080 17.7080 k = 0.0000 0.6429 0.4937 ( 2852 PWs) bands (ev): -16.1335 -16.1335 -15.9958 -15.9958 -15.9634 -15.9634 -15.9323 -15.9323 -0.3430 -0.3430 -0.0456 -0.0456 0.5599 0.5599 0.7878 0.7878 1.2152 1.2152 1.3922 1.3922 2.0214 2.0214 2.0648 2.0648 2.4526 2.4526 2.9323 2.9323 3.3739 3.3739 3.3956 3.3956 4.3854 4.3854 4.4627 4.4627 4.7586 4.7586 4.9222 4.9222 5.5471 5.5471 5.8302 5.8302 5.9201 5.9201 6.1317 6.1317 7.8497 7.8497 8.9326 8.9326 16.1008 16.1008 16.1862 16.1862 16.2251 16.2251 17.7080 17.7080 k = 0.0000 0.6498 0.4827 ( 2853 PWs) bands (ev): -16.1358 -16.1358 -15.9912 -15.9912 -15.9635 -15.9635 -15.9338 -15.9338 -0.3480 -0.3480 -0.0592 -0.0592 0.5626 0.5626 0.7838 0.7838 1.2371 1.2371 1.3953 1.3953 2.0019 2.0019 2.0848 2.0848 2.4546 2.4546 2.9283 2.9283 3.3979 3.3979 3.4264 3.4264 4.3459 4.3459 4.4446 4.4446 4.7518 4.7518 4.9157 4.9157 5.5393 5.5393 5.8289 5.8289 5.9155 5.9155 6.1363 6.1363 7.8530 7.8530 8.9532 8.9532 16.0902 16.0902 16.2011 16.2011 16.2921 16.2921 17.6060 17.6060 k = 0.0000 0.6567 0.4717 ( 2853 PWs) bands (ev): -16.1377 -16.1377 -15.9873 -15.9873 -15.9636 -15.9636 -15.9351 -15.9351 -0.3521 -0.3521 -0.0703 -0.0703 0.5646 0.5646 0.7805 0.7805 1.2561 1.2561 1.3981 1.3981 1.9845 1.9845 2.1022 2.1022 2.4562 2.4562 2.9235 2.9235 3.4084 3.4084 3.4659 3.4659 4.3096 4.3096 4.4294 4.4294 4.7462 4.7462 4.9103 4.9103 5.5327 5.5327 5.8280 5.8280 5.9118 5.9118 6.1402 6.1402 7.8558 7.8558 8.9703 8.9703 16.0813 16.0813 16.1899 16.1899 16.3832 16.3832 17.5095 17.5095 k = 0.0000 0.6635 0.4607 ( 2853 PWs) bands (ev): -16.1392 -16.1392 -15.9840 -15.9840 -15.9639 -15.9639 -15.9362 -15.9362 -0.3554 -0.3554 -0.0791 -0.0791 0.5661 0.5661 0.7780 0.7780 1.2717 1.2717 1.4006 1.4006 1.9700 1.9700 2.1164 2.1164 2.4574 2.4574 2.9188 2.9188 3.4162 3.4162 3.5011 3.5011 4.2781 4.2781 4.4171 4.4171 4.7417 4.7417 4.9061 4.9061 5.5274 5.5274 5.8275 5.8275 5.9090 5.9090 6.1434 6.1434 7.8581 7.8581 8.9836 8.9836 16.0744 16.0744 16.1805 16.1805 16.4675 16.4675 17.4216 17.4216 k = 0.0000 0.6704 0.4498 ( 2859 PWs) bands (ev): -16.1403 -16.1403 -15.9815 -15.9815 -15.9642 -15.9642 -15.9371 -15.9371 -0.3578 -0.3578 -0.0853 -0.0853 0.5670 0.5670 0.7761 0.7761 1.2831 1.2831 1.4027 1.4027 1.9590 1.9590 2.1269 2.1269 2.4583 2.4583 2.9150 2.9150 3.4218 3.4218 3.5288 3.5288 4.2534 4.2534 4.4080 4.4080 4.7384 4.7384 4.9030 4.9030 5.5235 5.5235 5.8271 5.8271 5.9070 5.9070 6.1456 6.1456 7.8596 7.8596 8.9932 8.9932 16.0695 16.0695 16.1737 16.1737 16.5390 16.5390 17.3476 17.3476 k = 0.0000 0.6773 0.4388 ( 2855 PWs) bands (ev): -16.1409 -16.1409 -15.9798 -15.9798 -15.9645 -15.9645 -15.9376 -15.9376 -0.3592 -0.3592 -0.0891 -0.0891 0.5675 0.5675 0.7751 0.7751 1.2901 1.2901 1.4041 1.4041 1.9522 1.9522 2.1334 2.1334 2.4588 2.4588 2.9126 2.9126 3.4252 3.4252 3.5465 3.5465 4.2376 4.2376 4.4025 4.4025 4.7365 4.7365 4.9012 4.9012 5.5212 5.5212 5.8269 5.8269 5.9058 5.9058 6.1469 6.1469 7.8606 7.8606 8.9990 8.9990 16.0666 16.0666 16.1695 16.1695 16.5891 16.5891 17.2960 17.2960 k = 0.0000 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.1411 -16.1411 -15.9792 -15.9792 -15.9646 -15.9646 -15.9378 -15.9378 -0.3597 -0.3597 -0.0903 -0.0903 0.5677 0.5677 0.7747 0.7747 1.2925 1.2925 1.4046 1.4046 1.9498 1.9498 2.1356 2.1356 2.4590 2.4590 2.9117 2.9117 3.4264 3.4264 3.5527 3.5527 4.2321 4.2321 4.4007 4.4007 4.7358 4.7358 4.9006 4.9006 5.5204 5.5204 5.8268 5.8268 5.9055 5.9055 6.1474 6.1474 7.8610 7.8610 9.0009 9.0009 16.0656 16.0656 16.1681 16.1681 16.6075 16.6075 17.2771 17.2771 k = 0.0000 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.1411 -16.1411 -15.9792 -15.9792 -15.9646 -15.9646 -15.9378 -15.9378 -0.3597 -0.3597 -0.0903 -0.0903 0.5677 0.5677 0.7747 0.7747 1.2925 1.2925 1.4046 1.4046 1.9498 1.9498 2.1356 2.1356 2.4590 2.4590 2.9117 2.9117 3.4264 3.4264 3.5527 3.5527 4.2321 4.2321 4.4007 4.4007 4.7358 4.7358 4.9006 4.9006 5.5204 5.5204 5.8268 5.8268 5.9055 5.9055 6.1474 6.1474 7.8610 7.8610 9.0009 9.0009 16.0656 16.0656 16.1681 16.1681 16.6075 16.6075 17.2771 17.2771 k = 0.0143 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.1411 -16.1411 -15.9797 -15.9797 -15.9642 -15.9642 -15.9378 -15.9378 -0.3591 -0.3591 -0.0902 -0.0902 0.5669 0.5669 0.7734 0.7734 1.2924 1.2924 1.4055 1.4055 1.9450 1.9450 2.1392 2.1392 2.4573 2.4573 2.9131 2.9131 3.4265 3.4265 3.5530 3.5530 4.2336 4.2336 4.4019 4.4019 4.7362 4.7362 4.9008 4.9008 5.5211 5.5211 5.8265 5.8265 5.9064 5.9064 6.1468 6.1468 7.8602 7.8602 8.9996 8.9996 16.0659 16.0659 16.1693 16.1693 16.6091 16.6091 17.2772 17.2772 k = 0.0286 0.6841 0.4278 ( 2852 PWs) bands (ev): -16.1409 -16.1409 -15.9811 -15.9811 -15.9630 -15.9630 -15.9377 -15.9377 -0.3573 -0.3573 -0.0896 -0.0896 0.5647 0.5647 0.7695 0.7695 1.2923 1.2923 1.4081 1.4081 1.9314 1.9314 2.1492 2.1492 2.4523 2.4523 2.9170 2.9170 3.4267 3.4267 3.5539 3.5539 4.2380 4.2380 4.4056 4.4056 4.7372 4.7372 4.9014 4.9014 5.5233 5.5233 5.8256 5.8256 5.9091 5.9091 6.1451 6.1451 7.8580 7.8580 8.9957 8.9957 16.0671 16.0671 16.1726 16.1726 16.6141 16.6141 17.2774 17.2774 k = 0.0429 0.6841 0.4278 ( 2852 PWs) bands (ev): -16.1406 -16.1406 -15.9830 -15.9830 -15.9614 -15.9614 -15.9375 -15.9375 -0.3544 -0.3544 -0.0887 -0.0887 0.5610 0.5610 0.7630 0.7630 1.2919 1.2919 1.4125 1.4125 1.9112 1.9112 2.1636 2.1636 2.4442 2.4442 2.9232 2.9232 3.4272 3.4272 3.5555 3.5555 4.2453 4.2453 4.4115 4.4115 4.7388 4.7388 4.9023 4.9023 5.5268 5.5268 5.8241 5.8241 5.9135 5.9135 6.1422 6.1422 7.8543 7.8543 8.9891 8.9891 16.0690 16.0690 16.1781 16.1781 16.6223 16.6223 17.2777 17.2777 k = 0.0571 0.6841 0.4278 ( 2852 PWs) bands (ev): -16.1402 -16.1402 -15.9853 -15.9853 -15.9596 -15.9596 -15.9373 -15.9373 -0.3504 -0.3504 -0.0875 -0.0875 0.5561 0.5561 0.7543 0.7543 1.2910 1.2910 1.4187 1.4187 1.8862 1.8862 2.1804 2.1804 2.4336 2.4336 2.9311 2.9311 3.4281 3.4281 3.5576 3.5576 4.2553 4.2553 4.4198 4.4198 4.7411 4.7411 4.9037 4.9037 5.5318 5.5318 5.8219 5.8219 5.9197 5.9197 6.1381 6.1381 7.8493 7.8493 8.9800 8.9800 16.0717 16.0717 16.1858 16.1858 16.6336 16.6336 17.2781 17.2781 k = 0.0714 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.1396 -16.1396 -15.9879 -15.9879 -15.9577 -15.9577 -15.9370 -15.9370 -0.3453 -0.3453 -0.0860 -0.0860 0.5500 0.5500 0.7433 0.7433 1.2892 1.2892 1.4265 1.4265 1.8577 1.8577 2.1986 2.1986 2.4210 2.4210 2.9401 2.9401 3.4295 3.4295 3.5603 3.5603 4.2680 4.2680 4.4302 4.4302 4.7440 4.7440 4.9054 4.9054 5.5380 5.5380 5.8191 5.8191 5.9276 5.9276 6.1331 6.1331 7.8428 7.8428 8.9683 8.9683 16.0754 16.0754 16.1957 16.1957 16.6481 16.6481 17.2787 17.2787 k = 0.0857 0.6841 0.4278 ( 2858 PWs) bands (ev): -16.1390 -16.1390 -15.9906 -15.9906 -15.9558 -15.9558 -15.9366 -15.9366 -0.3391 -0.3391 -0.0842 -0.0842 0.5430 0.5430 0.7304 0.7304 1.2865 1.2865 1.4360 1.4360 1.8266 1.8266 2.2174 2.2174 2.4069 2.4069 2.9497 2.9497 3.4317 3.4317 3.5636 3.5636 4.2832 4.2832 4.4426 4.4426 4.7476 4.7476 4.9075 4.9075 5.5454 5.5454 5.8158 5.8158 5.9369 5.9369 6.1272 6.1272 7.8350 7.8350 8.9540 8.9540 16.0800 16.0800 16.2077 16.2077 16.6656 16.6656 17.2795 17.2795 k = 0.1000 0.6841 0.4278 ( 2860 PWs) bands (ev): -16.1382 -16.1382 -15.9934 -15.9934 -15.9540 -15.9540 -15.9362 -15.9362 -0.3318 -0.3318 -0.0822 -0.0822 0.5352 0.5352 0.7159 0.7159 1.2824 1.2824 1.4470 1.4470 1.7934 1.7934 2.2363 2.2363 2.3919 2.3919 2.9591 2.9591 3.4348 3.4348 3.5674 3.5674 4.3007 4.3007 4.4568 4.4568 4.7517 4.7517 4.9100 4.9100 5.5540 5.5540 5.8122 5.8122 5.9474 5.9474 6.1209 6.1209 7.8258 7.8258 8.9373 8.9373 16.0857 16.0857 16.2219 16.2219 16.6860 16.6860 17.2805 17.2805 k = 0.1143 0.6841 0.4278 ( 2858 PWs) bands (ev): -16.1374 -16.1374 -15.9963 -15.9963 -15.9521 -15.9521 -15.9358 -15.9358 -0.3233 -0.3233 -0.0798 -0.0798 0.5270 0.5270 0.6998 0.6998 1.2768 1.2768 1.4592 1.4592 1.7586 1.7586 2.2550 2.2550 2.3765 2.3765 2.9680 2.9680 3.4391 3.4391 3.5718 3.5718 4.3203 4.3203 4.4726 4.4726 4.7565 4.7565 4.9130 4.9130 5.5634 5.5634 5.8083 5.8083 5.9588 5.9588 6.1145 6.1145 7.8155 7.8155 8.9181 8.9181 16.0925 16.0925 16.2381 16.2381 16.7091 16.7091 17.2817 17.2817 k = 0.1286 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.1364 -16.1364 -15.9993 -15.9993 -15.9504 -15.9504 -15.9352 -15.9352 -0.3139 -0.3139 -0.0773 -0.0773 0.5185 0.5185 0.6827 0.6827 1.2695 1.2695 1.4724 1.4724 1.7226 1.7226 2.2731 2.2731 2.3614 2.3614 2.9759 2.9759 3.4447 3.4447 3.5766 3.5766 4.3419 4.3419 4.4899 4.4899 4.7617 4.7617 4.9164 4.9164 5.5735 5.5735 5.8045 5.8045 5.9700 5.9700 6.1088 6.1088 7.8041 7.8041 8.8965 8.8965 16.1005 16.1005 16.2563 16.2563 16.7349 16.7349 17.2832 17.2832 k = 0.1429 0.6841 0.4278 ( 2860 PWs) bands (ev): -16.1353 -16.1353 -16.0023 -16.0023 -15.9487 -15.9487 -15.9346 -15.9346 -0.3035 -0.3035 -0.0747 -0.0747 0.5100 0.5100 0.6646 0.6646 1.2605 1.2605 1.4860 1.4860 1.6858 1.6858 2.2891 2.2891 2.3481 2.3481 2.9824 2.9824 3.4517 3.4517 3.5819 3.5819 4.3653 4.3653 4.5083 4.5083 4.7674 4.7674 4.9203 4.9203 5.5838 5.5838 5.8011 5.8011 5.9799 5.9799 6.1050 6.1050 7.7916 7.7916 8.8725 8.8725 16.1098 16.1098 16.2765 16.2765 16.7631 16.7631 17.2850 17.2850 k = 0.1571 0.6841 0.4278 ( 2858 PWs) bands (ev): -16.1341 -16.1341 -16.0054 -16.0054 -15.9471 -15.9471 -15.9340 -15.9340 -0.2921 -0.2921 -0.0720 -0.0720 0.5017 0.5017 0.6459 0.6459 1.2497 1.2497 1.4991 1.4991 1.6494 1.6494 2.2988 2.2988 2.3413 2.3413 2.9873 2.9873 3.4601 3.4601 3.5876 3.5876 4.3902 4.3902 4.5277 4.5277 4.7737 4.7737 4.9247 4.9247 5.5938 5.5938 5.7987 5.7987 5.9865 5.9865 6.1051 6.1051 7.7781 7.7781 8.8463 8.8463 16.1204 16.1204 16.2987 16.2987 16.7936 16.7936 17.2871 17.2871 k = 0.1714 0.6841 0.4278 ( 2860 PWs) bands (ev): -16.1328 -16.1328 -16.0085 -16.0085 -15.9456 -15.9456 -15.9333 -15.9333 -0.2799 -0.2799 -0.0692 -0.0692 0.4938 0.4938 0.6267 0.6267 1.2369 1.2369 1.5091 1.5091 1.6157 1.6157 2.2955 2.2955 2.3477 2.3477 2.9905 2.9905 3.4699 3.4699 3.5937 3.5937 4.4164 4.4164 4.5478 4.5478 4.7803 4.7803 4.9298 4.9298 5.6029 5.6029 5.7977 5.7977 5.9881 5.9881 6.1107 6.1107 7.7638 7.7638 8.8178 8.8178 16.1325 16.1325 16.3226 16.3226 16.8263 16.8263 17.2897 17.2897 k = 0.1857 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.1313 -16.1313 -16.0116 -16.0116 -15.9442 -15.9442 -15.9325 -15.9325 -0.2668 -0.2668 -0.0664 -0.0664 0.4865 0.4865 0.6075 0.6075 1.2224 1.2224 1.5090 1.5090 1.5920 1.5920 2.2840 2.2840 2.3627 2.3627 2.9921 2.9921 3.4810 3.4810 3.6001 3.6001 4.4438 4.4438 4.5683 4.5683 4.7874 4.7874 4.9356 4.9356 5.6102 5.6102 5.7991 5.7991 5.9840 5.9840 6.1225 6.1225 7.7490 7.7490 8.7871 8.7871 16.1460 16.1460 16.3483 16.3483 16.8609 16.8609 17.2927 17.2927 k = 0.2000 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.1298 -16.1298 -16.0148 -16.0148 -15.9429 -15.9429 -15.9318 -15.9318 -0.2529 -0.2529 -0.0636 -0.0636 0.4800 0.4800 0.5883 0.5883 1.2059 1.2059 1.4891 1.4891 1.5878 1.5878 2.2702 2.2702 2.3803 2.3803 2.9918 2.9918 3.4932 3.4932 3.6069 3.6069 4.4721 4.4721 4.5892 4.5892 4.7947 4.7947 4.9422 4.9422 5.6149 5.6149 5.8033 5.8033 5.9751 5.9751 6.1395 6.1395 7.7336 7.7336 8.7544 8.7544 16.1611 16.1611 16.3757 16.3757 16.8973 16.8973 17.2963 17.2963 k = 0.2143 0.6841 0.4278 ( 2854 PWs) bands (ev): -16.1282 -16.1282 -16.0180 -16.0180 -15.9416 -15.9416 -15.9310 -15.9310 -0.2384 -0.2384 -0.0610 -0.0610 0.4746 0.4746 0.5694 0.5694 1.1878 1.1878 1.4551 1.4551 1.5975 1.5975 2.2559 2.2559 2.3988 2.3988 2.9901 2.9901 3.5063 3.5063 3.6138 3.6138 4.5009 4.5009 4.6102 4.6102 4.8023 4.8023 4.9498 4.9498 5.6165 5.6165 5.8108 5.8108 5.9630 5.9630 6.1604 6.1604 7.7179 7.7179 8.7197 8.7197 16.1778 16.1778 16.4045 16.4045 16.9353 16.9353 17.3005 17.3005 k = 0.2286 0.6841 0.4278 ( 2848 PWs) bands (ev): -16.1265 -16.1265 -16.0212 -16.0212 -15.9405 -15.9405 -15.9302 -15.9302 -0.2232 -0.2232 -0.0584 -0.0584 0.4702 0.4702 0.5511 0.5511 1.1680 1.1680 1.4154 1.4154 1.6126 1.6126 2.2416 2.2416 2.4177 2.4177 2.9868 2.9868 3.5202 3.5202 3.6209 3.6209 4.5301 4.5301 4.6311 4.6311 4.8101 4.8101 4.9585 4.9585 5.6147 5.6147 5.8212 5.8212 5.9493 5.9493 6.1838 6.1838 7.7021 7.7021 8.6832 8.6832 16.1961 16.1961 16.4347 16.4347 16.9746 16.9746 17.3055 17.3055 k = 0.2429 0.6841 0.4278 ( 2852 PWs) bands (ev): -16.1247 -16.1247 -16.0244 -16.0244 -15.9394 -15.9394 -15.9294 -15.9294 -0.2076 -0.2076 -0.0561 -0.0561 0.4671 0.4671 0.5337 0.5337 1.1467 1.1467 1.3735 1.3735 1.6297 1.6297 2.2273 2.2273 2.4368 2.4368 2.9822 2.9822 3.5345 3.5345 3.6282 3.6282 4.5591 4.5591 4.6519 4.6519 4.8181 4.8181 4.9685 4.9685 5.6096 5.6096 5.8328 5.8328 5.9359 5.9359 6.2089 6.2089 7.6864 7.6864 8.6448 8.6448 16.2160 16.2160 16.4661 16.4661 17.0151 17.0151 17.3113 17.3113 k = 0.2571 0.6841 0.4278 ( 2854 PWs) bands (ev): -16.1229 -16.1229 -16.0276 -16.0276 -15.9383 -15.9383 -15.9287 -15.9287 -0.1916 -0.1916 -0.0540 -0.0540 0.4652 0.4652 0.5175 0.5175 1.1240 1.1240 1.3304 1.3304 1.6479 1.6479 2.2132 2.2132 2.4561 2.4561 2.9764 2.9764 3.5491 3.5491 3.6355 3.6355 4.5874 4.5874 4.6727 4.6727 4.8263 4.8263 4.9800 4.9800 5.6017 5.6017 5.8421 5.8421 5.9263 5.9263 6.2351 6.2351 7.6711 7.6711 8.6047 8.6047 16.2376 16.2376 16.4984 16.4984 17.0563 17.0563 17.3181 17.3181 k = 0.2714 0.6841 0.4278 ( 2858 PWs) bands (ev): -16.1209 -16.1209 -16.0308 -16.0308 -15.9373 -15.9373 -15.9280 -15.9280 -0.1755 -0.1755 -0.0521 -0.0521 0.4645 0.4645 0.5030 0.5030 1.1000 1.1000 1.2868 1.2868 1.6665 1.6665 2.1993 2.1993 2.4755 2.4755 2.9696 2.9696 3.5638 3.5638 3.6428 3.6428 4.6145 4.6145 4.6934 4.6934 4.8348 4.8348 4.9930 4.9930 5.5914 5.5914 5.8428 5.8428 5.9267 5.9267 6.2617 6.2617 7.6566 7.6566 8.5631 8.5631 16.2608 16.2608 16.5314 16.5314 17.0982 17.0982 17.3261 17.3261 k = 0.2857 0.6841 0.4278 ( 2858 PWs) bands (ev): -16.1189 -16.1189 -16.0341 -16.0341 -15.9363 -15.9363 -15.9273 -15.9273 -0.1593 -0.1593 -0.0504 -0.0504 0.4643 0.4643 0.4911 0.4911 1.0748 1.0748 1.2430 1.2430 1.6855 1.6855 2.1854 2.1854 2.4950 2.4950 2.9618 2.9618 3.5784 3.5784 3.6501 3.6501 4.6398 4.6398 4.7143 4.7143 4.8439 4.8439 5.0077 5.0077 5.5792 5.5792 5.8321 5.8321 5.9396 5.9396 6.2881 6.2881 7.6433 7.6433 8.5200 8.5200 16.2856 16.2856 16.5649 16.5649 17.1403 17.1403 17.3353 17.3353 k = 0.3000 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.1168 -16.1168 -16.0373 -16.0373 -15.9354 -15.9354 -15.9267 -15.9267 -0.1433 -0.1433 -0.0489 -0.0489 0.4629 0.4629 0.4840 0.4840 1.0487 1.0487 1.1992 1.1992 1.7045 1.7045 2.1716 2.1716 2.5144 2.5144 2.9532 2.9532 3.5926 3.5926 3.6573 3.6573 4.6625 4.6625 4.7350 4.7350 4.8542 4.8542 5.0240 5.0240 5.5654 5.5654 5.8139 5.8139 5.9608 5.9608 6.3140 6.3140 7.6315 7.6315 8.4757 8.4757 16.3121 16.3121 16.5983 16.5983 17.1822 17.1822 17.3461 17.3461 k = 0.3143 0.6841 0.4278 ( 2860 PWs) bands (ev): -16.1146 -16.1146 -16.0405 -16.0405 -15.9344 -15.9344 -15.9262 -15.9262 -0.1277 -0.1277 -0.0477 -0.0477 0.4582 0.4582 0.4839 0.4839 1.0217 1.0217 1.1556 1.1556 1.7236 1.7236 2.1577 2.1577 2.5339 2.5339 2.9438 2.9438 3.6064 3.6064 3.6642 3.6642 4.6826 4.6826 4.7547 4.7547 4.8665 4.8665 5.0417 5.0417 5.5504 5.5504 5.7919 5.7919 5.9863 5.9863 6.3386 6.3386 7.6216 7.6216 8.4301 8.4301 16.3402 16.3402 16.6314 16.6314 17.2235 17.2235 17.3587 17.3587 k = 0.3286 0.6841 0.4278 ( 2862 PWs) bands (ev): -16.1123 -16.1123 -16.0437 -16.0437 -15.9336 -15.9336 -15.9257 -15.9257 -0.1128 -0.1128 -0.0465 -0.0465 0.4528 0.4528 0.4887 0.4887 0.9938 0.9938 1.1123 1.1123 1.7427 1.7427 2.1438 2.1438 2.5533 2.5533 2.9337 2.9337 3.6196 3.6196 3.6710 3.6710 4.6999 4.6999 4.7722 4.7722 4.8820 4.8820 5.0608 5.0608 5.5342 5.5342 5.7676 5.7676 6.0143 6.0143 6.3615 6.3615 7.6141 7.6141 8.3836 8.3836 16.3697 16.3697 16.6635 16.6635 17.2639 17.2639 17.3733 17.3733 k = 0.3429 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.1100 -16.1100 -16.0469 -16.0469 -15.9327 -15.9327 -15.9253 -15.9253 -0.0988 -0.0988 -0.0455 -0.0455 0.4488 0.4488 0.4964 0.4964 0.9653 0.9653 1.0698 1.0698 1.7618 1.7618 2.1297 2.1297 2.5726 2.5726 2.9230 2.9230 3.6321 3.6321 3.6774 3.6774 4.7151 4.7151 4.7865 4.7865 4.9015 4.9015 5.0811 5.0811 5.5174 5.5174 5.7418 5.7418 6.0440 6.0440 6.3822 6.3822 7.6095 7.6095 8.3363 8.3363 16.4007 16.4007 16.6942 16.6942 17.3027 17.3027 17.3903 17.3903 k = 0.3571 0.6841 0.4278 ( 2860 PWs) bands (ev): -16.1076 -16.1076 -16.0501 -16.0501 -15.9319 -15.9319 -15.9250 -15.9250 -0.0860 -0.0860 -0.0446 -0.0446 0.4474 0.4474 0.5061 0.5061 0.9361 0.9361 1.0281 1.0281 1.7807 1.7807 2.1154 2.1154 2.5918 2.5918 2.9118 2.9118 3.6439 3.6439 3.6834 3.6834 4.7282 4.7282 4.7970 4.7970 4.9247 4.9247 5.1023 5.1023 5.4998 5.4998 5.7150 5.7150 6.0746 6.0746 6.3999 6.3999 7.6082 7.6082 8.2882 8.2882 16.4329 16.4329 16.7227 16.7227 17.3395 17.3395 17.4100 17.4100 k = 0.3714 0.6841 0.4278 ( 2858 PWs) bands (ev): -16.1051 -16.1051 -16.0533 -16.0533 -15.9311 -15.9311 -15.9247 -15.9247 -0.0745 -0.0745 -0.0437 -0.0437 0.4490 0.4490 0.5177 0.5177 0.9063 0.9063 0.9875 0.9875 1.7994 1.7994 2.1010 2.1010 2.6109 2.6109 2.9000 2.9000 3.6548 3.6548 3.6890 3.6890 4.7398 4.7398 4.8043 4.8043 4.9510 4.9510 5.1240 5.1240 5.4820 5.4820 5.6874 5.6874 6.1059 6.1059 6.4144 6.4144 7.6107 7.6107 8.2397 8.2397 16.4663 16.4663 16.7483 16.7483 17.3738 17.3738 17.4327 17.4327 k = 0.3857 0.6841 0.4278 ( 2858 PWs) bands (ev): -16.1026 -16.1026 -16.0564 -16.0564 -15.9303 -15.9303 -15.9245 -15.9245 -0.0646 -0.0646 -0.0428 -0.0428 0.4538 0.4538 0.5308 0.5308 0.8758 0.8758 0.9483 0.9483 1.8181 1.8181 2.0864 2.0864 2.6298 2.6298 2.8876 2.8876 3.6648 3.6648 3.6940 3.6940 4.7501 4.7501 4.8090 4.8090 4.9793 4.9793 5.1459 5.1459 5.4640 5.4640 5.6592 5.6592 6.1375 6.1375 6.4251 6.4251 7.6172 7.6172 8.1909 8.1909 16.5005 16.5005 16.7704 16.7704 17.4054 17.4054 17.4582 17.4582 k = 0.4000 0.6841 0.4278 ( 2854 PWs) bands (ev): -16.1000 -16.1000 -16.0595 -16.0595 -15.9296 -15.9296 -15.9244 -15.9244 -0.0564 -0.0564 -0.0419 -0.0419 0.4620 0.4620 0.5454 0.5454 0.8447 0.8447 0.9109 0.9109 1.8365 1.8365 2.0715 2.0715 2.6486 2.6486 2.8748 2.8748 3.6739 3.6739 3.6985 3.6985 4.7593 4.7593 4.8118 4.8118 5.0087 5.0087 5.1675 5.1675 5.4464 5.4464 5.6306 5.6306 6.1691 6.1691 6.4319 6.4319 7.6281 7.6281 8.1420 8.1420 16.5354 16.5354 16.7882 16.7882 17.4344 17.4344 17.4861 17.4861 k = 0.4143 0.6841 0.4278 ( 2854 PWs) bands (ev): -16.0974 -16.0974 -16.0627 -16.0627 -15.9289 -15.9289 -15.9243 -15.9243 -0.0498 -0.0498 -0.0408 -0.0408 0.4736 0.4736 0.5612 0.5612 0.8130 0.8130 0.8754 0.8754 1.8548 1.8548 2.0564 2.0564 2.6671 2.6671 2.8614 2.8614 3.6820 3.6820 3.7024 3.7024 4.7675 4.7675 4.8131 4.8131 5.0385 5.0385 5.1880 5.1880 5.4300 5.4300 5.6018 5.6018 6.2004 6.2004 6.4344 6.4344 7.6434 7.6434 8.0934 8.0934 16.5706 16.5706 16.8010 16.8010 17.4612 17.4612 17.5151 17.5151 k = 0.4286 0.6841 0.4278 ( 2862 PWs) bands (ev): -16.0947 -16.0947 -16.0658 -16.0658 -15.9282 -15.9282 -15.9244 -15.9244 -0.0449 -0.0449 -0.0396 -0.0396 0.4885 0.4885 0.5780 0.5780 0.7811 0.7811 0.8421 0.8421 1.8729 1.8729 2.0410 2.0410 2.6853 2.6853 2.8476 2.8476 3.6890 3.6890 3.7055 3.7055 4.7750 4.7750 4.8131 4.8131 5.0681 5.0681 5.2059 5.2059 5.4158 5.4158 5.5728 5.5728 6.2311 6.2311 6.4325 6.4325 7.6632 7.6632 8.0451 8.0451 16.6057 16.6057 16.8084 16.8084 17.4861 17.4861 17.5438 17.5438 k = 0.4429 0.6841 0.4278 ( 2860 PWs) bands (ev): -16.0920 -16.0920 -16.0688 -16.0688 -15.9276 -15.9276 -15.9245 -15.9245 -0.0415 -0.0415 -0.0383 -0.0383 0.5064 0.5064 0.5953 0.5953 0.7499 0.7499 0.8108 0.8108 1.8908 1.8908 2.0254 2.0254 2.7032 2.7032 2.8332 2.8332 3.6951 3.6951 3.7079 3.7079 4.7817 4.7817 4.8124 4.8124 5.0972 5.0972 5.2196 5.2196 5.4060 5.4060 5.5442 5.5442 6.2610 6.2610 6.4264 6.4264 7.6874 7.6874 7.9976 7.9976 16.6401 16.6401 16.8099 16.8099 17.5092 17.5092 17.5695 17.5695 k = 0.4571 0.6841 0.4278 ( 2862 PWs) bands (ev): -16.0893 -16.0893 -16.0718 -16.0718 -15.9270 -15.9270 -15.9247 -15.9247 -0.0393 -0.0393 -0.0371 -0.0371 0.5271 0.5271 0.6116 0.6116 0.7209 0.7209 0.7816 0.7816 1.9084 1.9084 2.0094 2.0094 2.7208 2.7208 2.8185 2.8185 3.7001 3.7001 3.7096 3.7096 4.7877 4.7877 4.8108 4.8108 5.1252 5.1252 5.2263 5.2263 5.4027 5.4027 5.5160 5.5160 6.2896 6.2896 6.4163 6.4163 7.7157 7.7157 7.9512 7.9512 16.6734 16.6734 16.8054 16.8054 17.5307 17.5307 17.5887 17.5887 k = 0.4714 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.0865 -16.0865 -16.0748 -16.0748 -15.9265 -15.9265 -15.9249 -15.9249 -0.0379 -0.0379 -0.0362 -0.0362 0.5501 0.5501 0.6225 0.6225 0.6993 0.6993 0.7545 0.7545 1.9259 1.9259 1.9932 1.9932 2.7381 2.7381 2.8033 2.8033 3.7041 3.7041 3.7103 3.7103 4.7930 4.7930 4.8085 4.8085 5.1518 5.1518 5.2245 5.2245 5.4078 5.4078 5.4888 5.4888 6.3168 6.3168 6.4026 6.4026 7.7478 7.7478 7.9062 7.9062 16.7047 16.7047 16.7951 16.7951 17.5507 17.5507 17.5975 17.5975 k = 0.4857 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.0836 -16.0836 -16.0778 -16.0778 -15.9260 -15.9260 -15.9252 -15.9252 -0.0368 -0.0368 -0.0359 -0.0359 0.5745 0.5745 0.6182 0.6182 0.6950 0.6950 0.7296 0.7296 1.9431 1.9431 1.9768 1.9768 2.7550 2.7550 2.7876 2.7876 3.7071 3.7071 3.7102 3.7102 4.7978 4.7978 4.8056 4.8056 5.1762 5.1762 5.2142 5.2142 5.4209 5.4209 5.4632 5.4632 6.3420 6.3420 6.3853 6.3853 7.7833 7.7833 7.8629 7.8629 16.7333 16.7333 16.7792 16.7792 17.5689 17.5689 17.5952 17.5952 k = 0.5000 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.0807 -16.0807 -16.0807 -16.0807 -15.9256 -15.9256 -15.9256 -15.9256 -0.0361 -0.0361 -0.0361 -0.0361 0.5988 0.5988 0.5988 0.5988 0.7084 0.7084 0.7084 0.7084 1.9600 1.9600 1.9600 1.9600 2.7715 2.7715 2.7715 2.7715 3.7092 3.7092 3.7092 3.7092 4.8020 4.8020 4.8020 4.8020 5.1975 5.1975 5.1975 5.1975 5.4400 5.4400 5.4400 5.4400 6.3650 6.3650 6.3650 6.3650 7.8218 7.8218 7.8218 7.8218 16.7584 16.7584 16.7584 16.7584 17.5845 17.5845 17.5845 17.5845 k = 0.5000 0.6841 0.4278 ( 2856 PWs) bands (ev): -16.0807 -16.0807 -16.0807 -16.0807 -15.9256 -15.9256 -15.9256 -15.9256 -0.0361 -0.0361 -0.0361 -0.0361 0.5988 0.5988 0.5988 0.5988 0.7084 0.7084 0.7084 0.7084 1.9600 1.9600 1.9600 1.9600 2.7715 2.7715 2.7715 2.7715 3.7092 3.7092 3.7092 3.7092 4.8020 4.8020 4.8020 4.8020 5.1975 5.1975 5.1975 5.1975 5.4400 5.4400 5.4400 5.4400 6.3650 6.3650 6.3650 6.3650 7.8218 7.8218 7.8218 7.8218 16.7584 16.7584 16.7584 16.7584 17.5845 17.5845 17.5845 17.5845 k = 0.5000 0.6910 0.4168 ( 2856 PWs) bands (ev): -16.0808 -16.0808 -16.0807 -16.0807 -15.9259 -15.9259 -15.9252 -15.9252 -0.0380 -0.0380 -0.0369 -0.0369 0.5832 0.5832 0.6021 0.6021 0.7087 0.7087 0.7256 0.7256 1.9597 1.9597 1.9602 1.9602 2.7712 2.7712 2.7719 2.7719 3.7079 3.7079 3.7081 3.7081 4.7994 4.7994 4.8038 4.8038 5.1811 5.1811 5.2114 5.2114 5.4245 5.4245 5.4583 5.4583 6.3618 6.3618 6.3662 6.3662 7.8204 7.8204 7.8251 7.8251 16.7580 16.7580 16.7590 16.7590 17.5801 17.5801 17.5811 17.5811 k = 0.5000 0.6979 0.4058 ( 2858 PWs) bands (ev): -16.0811 -16.0811 -16.0810 -16.0810 -15.9261 -15.9261 -15.9247 -15.9247 -0.0425 -0.0425 -0.0402 -0.0402 0.5629 0.5629 0.5919 0.5919 0.7276 0.7276 0.7526 0.7526 1.9591 1.9591 1.9603 1.9603 2.7709 2.7709 2.7723 2.7723 3.7045 3.7045 3.7049 3.7049 4.7961 4.7961 4.8049 4.8049 5.1632 5.1632 5.2214 5.2214 5.4131 5.4131 5.4783 5.4783 6.3566 6.3566 6.3656 6.3656 7.8210 7.8210 7.8303 7.8303 16.7577 16.7577 16.7597 16.7597 17.5683 17.5683 17.5703 17.5703 k = 0.5000 0.7047 0.3949 ( 2856 PWs) bands (ev): -16.0815 -16.0815 -16.0813 -16.0813 -15.9262 -15.9262 -15.9241 -15.9241 -0.0493 -0.0493 -0.0461 -0.0461 0.5425 0.5425 0.5758 0.5758 0.7574 0.7574 0.7851 0.7851 1.9585 1.9585 1.9602 1.9602 2.7706 2.7706 2.7728 2.7728 3.6988 3.6988 3.6994 3.6994 4.7919 4.7919 4.8053 4.8053 5.1447 5.1447 5.2259 5.2259 5.4076 5.4076 5.4992 5.4992 6.3497 6.3497 6.3631 6.3631 7.8235 7.8235 7.8374 7.8374 16.7570 16.7570 16.7603 16.7603 17.5499 17.5499 17.5532 17.5532 k = 0.5000 0.7116 0.3839 ( 2852 PWs) bands (ev): -16.0820 -16.0820 -16.0818 -16.0818 -15.9262 -15.9262 -15.9235 -15.9235 -0.0583 -0.0583 -0.0545 -0.0545 0.5236 0.5236 0.5588 0.5588 0.7930 0.7930 0.8210 0.8210 1.9577 1.9577 1.9600 1.9600 2.7703 2.7703 2.7733 2.7733 3.6910 3.6910 3.6919 3.6919 4.7868 4.7868 4.8049 4.8049 5.1259 5.1259 5.2239 5.2239 5.4086 5.4086 5.5208 5.5208 6.3412 6.3412 6.3589 6.3589 7.8278 7.8278 7.8461 7.8461 16.7555 16.7555 16.7604 16.7604 17.5263 17.5263 17.5313 17.5313 k = 0.5000 0.7185 0.3729 ( 2850 PWs) bands (ev): -16.0827 -16.0827 -16.0824 -16.0824 -15.9261 -15.9261 -15.9227 -15.9227 -0.0694 -0.0694 -0.0652 -0.0652 0.5071 0.5071 0.5428 0.5428 0.8320 0.8320 0.8594 0.8594 1.9566 1.9566 1.9596 1.9596 2.7700 2.7700 2.7737 2.7737 3.6812 3.6812 3.6823 3.6823 4.7807 4.7807 4.8038 4.8038 5.1072 5.1072 5.2157 5.2157 5.4160 5.4160 5.5425 5.5425 6.3312 6.3312 6.3531 6.3531 7.8339 7.8339 7.8564 7.8564 16.7524 16.7524 16.7591 16.7591 17.4994 17.4994 17.5065 17.5065 k = 0.5000 0.7253 0.3619 ( 2846 PWs) bands (ev): -16.0835 -16.0835 -16.0832 -16.0832 -15.9259 -15.9259 -15.9219 -15.9219 -0.0822 -0.0822 -0.0780 -0.0780 0.4931 0.4931 0.5286 0.5286 0.8735 0.8735 0.8999 0.8999 1.9555 1.9555 1.9591 1.9591 2.7696 2.7696 2.7741 2.7741 3.6694 3.6694 3.6708 3.6708 4.7738 4.7738 4.8019 4.8019 5.0888 5.0888 5.2028 5.2028 5.4283 5.4283 5.5642 5.5642 6.3199 6.3199 6.3459 6.3459 7.8416 7.8416 7.8682 7.8682 16.7467 16.7467 16.7555 16.7555 17.4713 17.4713 17.4810 17.4810 k = 0.5000 0.7253 0.3619 ( 2846 PWs) bands (ev): -16.0835 -16.0835 -16.0832 -16.0832 -15.9259 -15.9259 -15.9219 -15.9219 -0.0822 -0.0822 -0.0780 -0.0780 0.4931 0.4931 0.5286 0.5286 0.8735 0.8735 0.8999 0.8999 1.9555 1.9555 1.9591 1.9591 2.7696 2.7696 2.7741 2.7741 3.6694 3.6694 3.6708 3.6708 4.7738 4.7738 4.8019 4.8019 5.0888 5.0888 5.2028 5.2028 5.4283 5.4283 5.5642 5.5642 6.3199 6.3199 6.3459 6.3459 7.8416 7.8416 7.8682 7.8682 16.7467 16.7467 16.7555 16.7555 17.4713 17.4713 17.4810 17.4810 k = 0.5000 0.7240 0.3477 ( 2850 PWs) bands (ev): -16.0832 -16.0832 -16.0830 -16.0830 -15.9264 -15.9264 -15.9219 -15.9219 -0.0881 -0.0881 -0.0841 -0.0841 0.4825 0.4825 0.5177 0.5177 0.9052 0.9052 0.9303 0.9303 1.9514 1.9514 1.9568 1.9568 2.7695 2.7695 2.7748 2.7748 3.6622 3.6622 3.6647 3.6647 4.7675 4.7675 4.7972 4.7972 5.0652 5.0652 5.1831 5.1831 5.4468 5.4468 5.5889 5.5889 6.3012 6.3012 6.3282 6.3282 7.8565 7.8565 7.8858 7.8858 16.7426 16.7426 16.7540 16.7540 17.4559 17.4559 17.4728 17.4728 k = 0.5000 0.7226 0.3334 ( 2854 PWs) bands (ev): -16.0828 -16.0828 -16.0827 -16.0827 -15.9271 -15.9271 -15.9220 -15.9220 -0.0940 -0.0940 -0.0903 -0.0903 0.4734 0.4734 0.5081 0.5081 0.9372 0.9372 0.9610 0.9610 1.9474 1.9474 1.9544 1.9544 2.7691 2.7691 2.7751 2.7751 3.6543 3.6543 3.6579 3.6579 4.7606 4.7606 4.7918 4.7918 5.0414 5.0414 5.1613 5.1613 5.4674 5.4674 5.6134 5.6134 6.2800 6.2800 6.3079 6.3079 7.8741 7.8741 7.9058 7.9058 16.7352 16.7352 16.7488 16.7488 17.4337 17.4337 17.4553 17.4553 k = 0.5000 0.7212 0.3191 ( 2854 PWs) bands (ev): -16.0824 -16.0824 -16.0823 -16.0823 -15.9279 -15.9279 -15.9222 -15.9222 -0.0998 -0.0998 -0.0966 -0.0966 0.4661 0.4661 0.5000 0.5000 0.9695 0.9695 0.9918 0.9918 1.9434 1.9434 1.9521 1.9521 2.7683 2.7683 2.7750 2.7750 3.6456 3.6456 3.6504 3.6504 4.7529 4.7529 4.7856 4.7856 5.0178 5.0178 5.1385 5.1385 5.4890 5.4890 5.6375 5.6375 6.2566 6.2566 6.2856 6.2856 7.8939 7.8939 7.9280 7.9280 16.7252 16.7252 16.7404 16.7404 17.4050 17.4050 17.4288 17.4288 k = 0.5000 0.7198 0.3049 ( 2854 PWs) bands (ev): -16.0819 -16.0819 -16.0817 -16.0817 -15.9288 -15.9288 -15.9226 -15.9226 -0.1057 -0.1057 -0.1030 -0.1030 0.4605 0.4605 0.4934 0.4934 1.0017 1.0017 1.0224 1.0224 1.9396 1.9396 1.9499 1.9499 2.7670 2.7670 2.7743 2.7743 3.6364 3.6364 3.6422 3.6422 4.7445 4.7445 4.7784 4.7784 4.9946 4.9946 5.1154 5.1154 5.5111 5.5111 5.6611 5.6611 6.2315 6.2315 6.2616 6.2616 7.9156 7.9156 7.9519 7.9519 16.7132 16.7132 16.7296 16.7296 17.3712 17.3712 17.3953 17.3953 k = 0.5000 0.7185 0.2906 ( 2850 PWs) bands (ev): -16.0813 -16.0813 -16.0811 -16.0811 -15.9298 -15.9298 -15.9230 -15.9230 -0.1116 -0.1116 -0.1095 -0.1095 0.4568 0.4568 0.4885 0.4885 1.0338 1.0338 1.0527 1.0527 1.9361 1.9361 1.9480 1.9480 2.7652 2.7652 2.7732 2.7732 3.6267 3.6267 3.6336 3.6336 4.7351 4.7351 4.7701 4.7701 4.9719 4.9719 5.0927 5.0927 5.5331 5.5331 5.6840 5.6840 6.2051 6.2051 6.2364 6.2364 7.9390 7.9390 7.9773 7.9773 16.6998 16.6998 16.7168 16.7168 17.3338 17.3338 17.3570 17.3570 k = 0.5000 0.7171 0.2764 ( 2852 PWs) bands (ev): -16.0807 -16.0807 -16.0803 -16.0803 -15.9309 -15.9309 -15.9236 -15.9236 -0.1175 -0.1175 -0.1162 -0.1162 0.4548 0.4548 0.4851 0.4851 1.0656 1.0656 1.0825 1.0825 1.9331 1.9331 1.9465 1.9465 2.7628 2.7628 2.7713 2.7713 3.6167 3.6167 3.6246 3.6246 4.7247 4.7247 4.7605 4.7605 4.9499 4.9499 5.0706 5.0706 5.5548 5.5548 5.7060 5.7060 6.1775 6.1775 6.2103 6.2103 7.9636 7.9636 8.0039 8.0039 16.6855 16.6855 16.7027 16.7027 17.2941 17.2941 17.3159 17.3159 k = 0.5000 0.7157 0.2621 ( 2850 PWs) bands (ev): -16.0800 -16.0800 -16.0795 -16.0795 -15.9320 -15.9320 -15.9242 -15.9242 -0.1235 -0.1235 -0.1230 -0.1230 0.4546 0.4546 0.4833 0.4833 1.0968 1.0968 1.1116 1.1116 1.9306 1.9306 1.9454 1.9454 2.7597 2.7597 2.7688 2.7688 3.6063 3.6063 3.6153 3.6153 4.7131 4.7131 4.7495 4.7495 4.9288 4.9288 5.0495 5.0495 5.5761 5.5761 5.7270 5.7270 6.1493 6.1493 6.1840 6.1840 7.9892 7.9892 8.0313 8.0313 16.6705 16.6705 16.6875 16.6875 17.2532 17.2532 17.2733 17.2733 k = 0.5000 0.7143 0.2478 ( 2848 PWs) bands (ev): -16.0792 -16.0792 -16.0786 -16.0786 -15.9333 -15.9333 -15.9250 -15.9250 -0.1300 -0.1300 -0.1296 -0.1296 0.4561 0.4561 0.4832 0.4832 1.1273 1.1273 1.1396 1.1396 1.9290 1.9290 1.9450 1.9450 2.7558 2.7558 2.7654 2.7654 3.5959 3.5959 3.6059 3.6059 4.7003 4.7003 4.7370 4.7370 4.9089 4.9089 5.0298 5.0298 5.5966 5.5966 5.7467 5.7467 6.1208 6.1208 6.1578 6.1578 8.0155 8.0155 8.0592 8.0592 16.6552 16.6552 16.6717 16.6717 17.2121 17.2121 17.2303 17.2303 k = 0.5000 0.7130 0.2336 ( 2848 PWs) bands (ev): -16.0783 -16.0783 -16.0777 -16.0777 -15.9347 -15.9347 -15.9258 -15.9258 -0.1371 -0.1371 -0.1358 -0.1358 0.4594 0.4594 0.4846 0.4846 1.1569 1.1569 1.1665 1.1665 1.9285 1.9285 1.9455 1.9455 2.7511 2.7511 2.7611 2.7611 3.5854 3.5854 3.5964 3.5964 4.6862 4.6862 4.7229 4.7229 4.8902 4.8902 5.0115 5.0115 5.6164 5.6164 5.7649 5.7649 6.0923 6.0923 6.1322 6.1322 8.0421 8.0421 8.0875 8.0875 16.6398 16.6398 16.6554 16.6554 17.1714 17.1714 17.1875 17.1875 k = 0.5000 0.7116 0.2193 ( 2844 PWs) bands (ev): -16.0773 -16.0773 -16.0767 -16.0767 -15.9361 -15.9361 -15.9267 -15.9267 -0.1443 -0.1443 -0.1420 -0.1420 0.4643 0.4643 0.4875 0.4875 1.1853 1.1853 1.1918 1.1918 1.9292 1.9292 1.9470 1.9470 2.7455 2.7455 2.7559 2.7559 3.5751 3.5751 3.5871 3.5871 4.6708 4.6708 4.7072 4.7072 4.8729 4.8729 4.9950 4.9950 5.6351 5.6351 5.7812 5.7812 6.0642 6.0642 6.1080 6.1080 8.0689 8.0689 8.1158 8.1158 16.6244 16.6244 16.6390 16.6390 17.1315 17.1315 17.1456 17.1456 k = 0.5000 0.7102 0.2051 ( 2848 PWs) bands (ev): -16.0763 -16.0763 -16.0757 -16.0757 -15.9375 -15.9375 -15.9277 -15.9277 -0.1516 -0.1516 -0.1483 -0.1483 0.4707 0.4707 0.4917 0.4917 1.2122 1.2122 1.2153 1.2153 1.9314 1.9314 1.9498 1.9498 2.7389 2.7389 2.7495 2.7495 3.5651 3.5651 3.5779 3.5779 4.6541 4.6541 4.6900 4.6900 4.8569 4.8569 4.9800 4.9800 5.6527 5.6527 5.7951 5.7951 6.0368 6.0368 6.0855 6.0855 8.0955 8.0955 8.1440 8.1440 16.6092 16.6092 16.6225 16.6225 17.0928 17.0928 17.1049 17.1049 k = 0.5000 0.7088 0.1908 ( 2842 PWs) bands (ev): -16.0753 -16.0753 -16.0746 -16.0746 -15.9390 -15.9390 -15.9287 -15.9287 -0.1589 -0.1589 -0.1546 -0.1546 0.4786 0.4786 0.4973 0.4973 1.2368 1.2368 1.2374 1.2374 1.9355 1.9355 1.9542 1.9542 2.7312 2.7312 2.7419 2.7419 3.5555 3.5555 3.5691 3.5691 4.6363 4.6363 4.6714 4.6714 4.8423 4.8423 4.9669 4.9669 5.6689 5.6689 5.8061 5.8061 6.0105 6.0105 6.0658 6.0658 8.1219 8.1219 8.1717 8.1717 16.5943 16.5943 16.6060 16.6060 17.0556 17.0556 17.0657 17.0657 k = 0.5000 0.7075 0.1765 ( 2842 PWs) bands (ev): -16.0742 -16.0742 -16.0734 -16.0734 -15.9406 -15.9406 -15.9298 -15.9298 -0.1661 -0.1661 -0.1608 -0.1608 0.4878 0.4878 0.5041 0.5041 1.2559 1.2559 1.2607 1.2607 1.9416 1.9416 1.9603 1.9603 2.7223 2.7223 2.7331 2.7331 3.5464 3.5464 3.5608 3.5608 4.6175 4.6175 4.6516 4.6516 4.8291 4.8291 4.9552 4.9552 5.6835 5.6835 5.8135 5.8135 5.9856 5.9856 6.0495 6.0495 8.1478 8.1478 8.1989 8.1989 16.5797 16.5797 16.5898 16.5898 17.0202 17.0202 17.0282 17.0282 k = 0.5000 0.7061 0.1623 ( 2838 PWs) bands (ev): -16.0730 -16.0730 -16.0723 -16.0723 -15.9422 -15.9422 -15.9309 -15.9309 -0.1732 -0.1732 -0.1670 -0.1670 0.4981 0.4981 0.5120 0.5120 1.2726 1.2726 1.2818 1.2818 1.9499 1.9499 1.9684 1.9684 2.7121 2.7121 2.7229 2.7229 3.5380 3.5380 3.5531 3.5531 4.5980 4.5980 4.6309 4.6309 4.8172 4.8172 4.9451 4.9451 5.6961 5.6961 5.8167 5.8167 5.9628 5.9628 6.0374 6.0374 8.1730 8.1730 8.2255 8.2255 16.5655 16.5655 16.5738 16.5738 16.9868 16.9868 16.9927 16.9927 k = 0.5000 0.7047 0.1480 ( 2838 PWs) bands (ev): -16.0718 -16.0718 -16.0711 -16.0711 -15.9438 -15.9438 -15.9320 -15.9320 -0.1802 -0.1802 -0.1730 -0.1730 0.5094 0.5094 0.5207 0.5207 1.2865 1.2865 1.3006 1.3006 1.9607 1.9607 1.9786 1.9786 2.7006 2.7006 2.7112 2.7112 3.5303 3.5303 3.5460 3.5460 4.5780 4.5780 4.6095 4.6095 4.8063 4.8063 4.9362 4.9362 5.7062 5.7062 5.8154 5.8154 5.9424 5.9424 6.0298 6.0298 8.1974 8.1974 8.2510 8.2510 16.5517 16.5517 16.5582 16.5582 16.9554 16.9554 16.9592 16.9592 k = 0.5000 0.7034 0.1338 ( 2836 PWs) bands (ev): -16.0706 -16.0706 -16.0699 -16.0699 -15.9454 -15.9454 -15.9332 -15.9332 -0.1869 -0.1869 -0.1789 -0.1789 0.5215 0.5215 0.5302 0.5302 1.2977 1.2977 1.3169 1.3169 1.9739 1.9739 1.9912 1.9912 2.6877 2.6877 2.6980 2.6980 3.5234 3.5234 3.5397 3.5397 4.5578 4.5578 4.5879 4.5879 4.7964 4.7964 4.9285 4.9285 5.7136 5.7136 5.8100 5.8100 5.9251 5.9251 6.0267 6.0267 8.2209 8.2209 8.2756 8.2756 16.5385 16.5385 16.5430 16.5430 16.9262 16.9262 16.9280 16.9280 k = 0.5000 0.7020 0.1195 ( 2830 PWs) bands (ev): -16.0694 -16.0694 -16.0687 -16.0687 -15.9470 -15.9470 -15.9344 -15.9344 -0.1934 -0.1934 -0.1846 -0.1846 0.5343 0.5343 0.5403 0.5403 1.3062 1.3062 1.3307 1.3307 1.9897 1.9897 2.0061 2.0061 2.6734 2.6734 2.6833 2.6833 3.5174 3.5174 3.5342 3.5342 4.5377 4.5377 4.5662 4.5662 4.7875 4.7875 4.9218 4.9218 5.7176 5.7176 5.8013 5.8013 5.9114 5.9114 6.0274 6.0274 8.2433 8.2433 8.2991 8.2991 16.5257 16.5257 16.5282 16.5282 16.8989 16.8989 16.8992 16.8992 k = 0.5000 0.7006 0.1052 ( 2832 PWs) bands (ev): -16.0682 -16.0682 -16.0676 -16.0676 -15.9486 -15.9486 -15.9355 -15.9355 -0.1997 -0.1997 -0.1901 -0.1901 0.5476 0.5476 0.5508 0.5508 1.3120 1.3120 1.3420 1.3420 2.0078 2.0078 2.0234 2.0234 2.6576 2.6576 2.6670 2.6670 3.5123 3.5123 3.5294 3.5294 4.5178 4.5178 4.5447 4.5447 4.7793 4.7793 4.9160 4.9160 5.7181 5.7181 5.7902 5.7902 5.9017 5.9017 6.0306 6.0306 8.2644 8.2644 8.3212 8.3212 16.5135 16.5135 16.5140 16.5140 16.8722 16.8722 16.8744 16.8744 k = 0.5000 0.6992 0.0910 ( 2828 PWs) bands (ev): -16.0670 -16.0670 -16.0665 -16.0665 -15.9501 -15.9501 -15.9367 -15.9367 -0.2056 -0.2056 -0.1953 -0.1953 0.5612 0.5612 0.5616 0.5616 1.3155 1.3155 1.3509 1.3509 2.0281 2.0281 2.0429 2.0429 2.6404 2.6404 2.6492 2.6492 3.5080 3.5080 3.5255 3.5255 4.4984 4.4984 4.5237 4.5237 4.7719 4.7719 4.9109 4.9109 5.7152 5.7152 5.7778 5.7778 5.8959 5.8959 6.0357 6.0357 8.2842 8.2842 8.3419 8.3419 16.5004 16.5004 16.5019 16.5019 16.8478 16.8478 16.8519 16.8519 k = 0.5000 0.6979 0.0767 ( 2830 PWs) bands (ev): -16.0659 -16.0659 -16.0654 -16.0654 -15.9516 -15.9516 -15.9378 -15.9378 -0.2111 -0.2111 -0.2001 -0.2001 0.5724 0.5724 0.5748 0.5748 1.3169 1.3169 1.3576 1.3576 2.0505 2.0505 2.0646 2.0646 2.6218 2.6218 2.6298 2.6298 3.5046 3.5046 3.5223 3.5223 4.4798 4.4798 4.5036 4.5036 4.7651 4.7651 4.9065 4.9065 5.7094 5.7094 5.7649 5.7649 5.8934 5.8934 6.0418 6.0418 8.3026 8.3026 8.3612 8.3612 16.4876 16.4876 16.4909 16.4909 16.8257 16.8257 16.8317 16.8317 k = 0.5000 0.6965 0.0625 ( 2830 PWs) bands (ev): -16.0648 -16.0648 -16.0643 -16.0643 -15.9531 -15.9531 -15.9389 -15.9389 -0.2162 -0.2162 -0.2047 -0.2047 0.5830 0.5830 0.5882 0.5882 1.3165 1.3165 1.3624 1.3624 2.0745 2.0745 2.0881 2.0881 2.6019 2.6019 2.6090 2.6090 3.5019 3.5019 3.5198 3.5198 4.4622 4.4622 4.4844 4.4844 4.7589 4.7589 4.9026 4.9026 5.7018 5.7018 5.7522 5.7522 5.8935 5.8935 6.0483 6.0483 8.3196 8.3196 8.3788 8.3788 16.4755 16.4755 16.4807 16.4807 16.8060 16.8060 16.8136 16.8136 k = 0.5000 0.6951 0.0482 ( 2826 PWs) bands (ev): -16.0637 -16.0637 -16.0634 -16.0634 -15.9544 -15.9544 -15.9398 -15.9398 -0.2208 -0.2208 -0.2088 -0.2088 0.5932 0.5932 0.6011 0.6011 1.3147 1.3147 1.3656 1.3656 2.1000 2.1000 2.1133 2.1133 2.5809 2.5809 2.5868 2.5868 3.5000 3.5000 3.5179 3.5179 4.4458 4.4458 4.4666 4.4666 4.7535 4.7535 4.8993 4.8993 5.6931 5.6931 5.7402 5.7402 5.8954 5.8954 6.0548 6.0548 8.3349 8.3349 8.3949 8.3949 16.4644 16.4644 16.4712 16.4712 16.7885 16.7885 16.7977 16.7977 k = 0.5000 0.6937 0.0339 ( 2828 PWs) bands (ev): -16.0628 -16.0628 -16.0625 -16.0625 -15.9556 -15.9556 -15.9408 -15.9408 -0.2249 -0.2249 -0.2125 -0.2125 0.6028 0.6028 0.6134 0.6134 1.3119 1.3119 1.3674 1.3674 2.1265 2.1265 2.1398 2.1398 2.5587 2.5587 2.5634 2.5634 3.4986 3.4986 3.5167 3.5167 4.4307 4.4307 4.4502 4.4502 4.7486 4.7486 4.8964 4.8964 5.6841 5.6841 5.7290 5.7290 5.8981 5.8981 6.0610 6.0610 8.3486 8.3486 8.4092 8.4092 16.4543 16.4543 16.4626 16.4626 16.7733 16.7733 16.7839 16.7839 k = 0.5000 0.6924 0.0197 ( 2832 PWs) bands (ev): -16.0619 -16.0619 -16.0617 -16.0617 -15.9567 -15.9567 -15.9416 -15.9416 -0.2286 -0.2286 -0.2158 -0.2158 0.6117 0.6117 0.6248 0.6248 1.3085 1.3085 1.3682 1.3682 2.1536 2.1536 2.1674 2.1674 2.5357 2.5357 2.5390 2.5390 3.4978 3.4978 3.5158 3.5158 4.4172 4.4172 4.4356 4.4356 4.7443 4.7443 4.8939 4.8939 5.6755 5.6755 5.7190 5.7190 5.9013 5.9013 6.0666 6.0666 8.3606 8.3606 8.4217 8.4217 16.4453 16.4453 16.4549 16.4549 16.7603 16.7603 16.7721 16.7721 k = 0.5000 0.6910 0.0054 ( 2836 PWs) bands (ev): -16.0611 -16.0611 -16.0610 -16.0610 -15.9577 -15.9577 -15.9423 -15.9423 -0.2318 -0.2318 -0.2186 -0.2186 0.6196 0.6196 0.6350 0.6350 1.3048 1.3048 1.3682 1.3682 2.1809 2.1809 2.1955 2.1955 2.5122 2.5122 2.5137 2.5137 3.4973 3.4973 3.5154 3.5154 4.4054 4.4054 4.4228 4.4228 4.7407 4.7407 4.8919 4.8919 5.6676 5.6676 5.7104 5.7104 5.9045 5.9045 6.0716 6.0716 8.3708 8.3708 8.4323 8.4323 16.4376 16.4376 16.4483 16.4483 16.7494 16.7494 16.7623 16.7623 k = 0.5000 0.6896-0.0088 ( 2838 PWs) bands (ev): -16.0605 -16.0605 -16.0604 -16.0604 -15.9585 -15.9585 -15.9429 -15.9429 -0.2344 -0.2344 -0.2209 -0.2209 0.6263 0.6263 0.6437 0.6437 1.3013 1.3013 1.3678 1.3678 2.2077 2.2077 2.2237 2.2237 2.4879 2.4879 2.4887 2.4887 3.4971 3.4971 3.5151 3.5151 4.3956 4.3956 4.4121 4.4121 4.7378 4.7378 4.8903 4.8903 5.6609 5.6609 5.7031 5.7031 5.9073 5.9073 6.0758 6.0758 8.3792 8.3792 8.4411 8.4411 16.4311 16.4311 16.4427 16.4427 16.7405 16.7405 16.7543 16.7543 k = 0.5000 0.6883-0.0231 ( 2832 PWs) bands (ev): -16.0599 -16.0599 -16.0599 -16.0599 -15.9591 -15.9591 -15.9434 -15.9434 -0.2364 -0.2364 -0.2227 -0.2227 0.6318 0.6318 0.6508 0.6508 1.2981 1.2981 1.3673 1.3673 2.2330 2.2330 2.2513 2.2513 2.4624 2.4624 2.4660 2.4660 3.4970 3.4970 3.5151 3.5151 4.3878 4.3878 4.4036 4.4036 4.7355 4.7355 4.8890 4.8890 5.6555 5.6555 5.6975 5.6975 5.9098 5.9098 6.0792 6.0792 8.3858 8.3858 8.4480 8.4480 16.4260 16.4260 16.4383 16.4383 16.7338 16.7338 16.7482 16.7482 k = 0.5000 0.6869-0.0374 ( 2832 PWs) bands (ev): -16.0596 -16.0596 -16.0596 -16.0596 -15.9596 -15.9596 -15.9438 -15.9438 -0.2378 -0.2378 -0.2241 -0.2241 0.6357 0.6357 0.6560 0.6560 1.2957 1.2957 1.3667 1.3667 2.2553 2.2553 2.2769 2.2769 2.4384 2.4384 2.4457 2.4457 3.4971 3.4971 3.5151 3.5151 4.3822 4.3822 4.3975 4.3975 4.7339 4.7339 4.8881 4.8881 5.6516 5.6516 5.6934 5.6934 5.9117 5.9117 6.0816 6.0816 8.3905 8.3905 8.4529 8.4529 16.4223 16.4223 16.4352 16.4352 16.7289 16.7289 16.7439 16.7439 k = 0.5000 0.6855-0.0516 ( 2834 PWs) bands (ev): -16.0594 -16.0594 -16.0593 -16.0593 -15.9599 -15.9599 -15.9440 -15.9440 -0.2387 -0.2387 -0.2248 -0.2248 0.6381 0.6381 0.6592 0.6592 1.2941 1.2941 1.3663 1.3663 2.2715 2.2715 2.2972 2.2972 2.4190 2.4190 2.4306 2.4306 3.4971 3.4971 3.5152 3.5152 4.3787 4.3787 4.3937 4.3937 4.7329 4.7329 4.8876 4.8876 5.6492 5.6492 5.6909 5.6909 5.9128 5.9128 6.0831 6.0831 8.3933 8.3933 8.4559 8.4559 16.4200 16.4200 16.4332 16.4332 16.7261 16.7261 16.7413 16.7413 k = 0.5000 0.6841-0.0659 ( 2836 PWs) bands (ev): -16.0593 -16.0593 -16.0592 -16.0592 -15.9600 -15.9600 -15.9441 -15.9441 -0.2390 -0.2390 -0.2251 -0.2251 0.6389 0.6389 0.6603 0.6603 1.2936 1.2936 1.3662 1.3662 2.2778 2.2778 2.3057 2.3057 2.4108 2.4108 2.4248 2.4248 3.4971 3.4971 3.5152 3.5152 4.3775 4.3775 4.3925 4.3925 4.7325 4.7325 4.8874 4.8874 5.6484 5.6484 5.6901 5.6901 5.9132 5.9132 6.0836 6.0836 8.3942 8.3942 8.4568 8.4568 16.4193 16.4193 16.4326 16.4326 16.7251 16.7251 16.7404 16.7404 k = 0.5000 0.6841-0.0659 ( 2836 PWs) bands (ev): -16.0593 -16.0593 -16.0592 -16.0592 -15.9600 -15.9600 -15.9441 -15.9441 -0.2390 -0.2390 -0.2251 -0.2251 0.6389 0.6389 0.6603 0.6603 1.2936 1.2936 1.3662 1.3662 2.2778 2.2778 2.3057 2.3057 2.4108 2.4108 2.4248 2.4248 3.4971 3.4971 3.5152 3.5152 4.3775 4.3775 4.3925 4.3925 4.7325 4.7325 4.8874 4.8874 5.6484 5.6484 5.6901 5.6901 5.9132 5.9132 6.0836 6.0836 8.3942 8.3942 8.4568 8.4568 16.4193 16.4193 16.4326 16.4326 16.7251 16.7251 16.7404 16.7404 k = 0.4857 0.6841-0.0659 ( 2832 PWs) bands (ev): -16.0595 -16.0595 -16.0594 -16.0594 -15.9598 -15.9598 -15.9439 -15.9439 -0.2387 -0.2387 -0.2247 -0.2247 0.6386 0.6386 0.6600 0.6600 1.2943 1.2943 1.3667 1.3667 2.2730 2.2730 2.3008 2.3008 2.4153 2.4153 2.4293 2.4293 3.4940 3.4940 3.5121 3.5121 4.3806 4.3806 4.3952 4.3952 4.7329 4.7329 4.8878 4.8878 5.6492 5.6492 5.6909 5.6909 5.9131 5.9131 6.0834 6.0834 8.3929 8.3929 8.4555 8.4555 16.4017 16.4017 16.4154 16.4154 16.7445 16.7445 16.7593 16.7593 k = 0.4714 0.6841-0.0659 ( 2836 PWs) bands (ev): -16.0601 -16.0601 -16.0600 -16.0600 -15.9591 -15.9591 -15.9434 -15.9434 -0.2377 -0.2377 -0.2237 -0.2237 0.6375 0.6375 0.6592 0.6592 1.2963 1.2963 1.3683 1.3683 2.2603 2.2603 2.2879 2.2879 2.4270 2.4270 2.4409 2.4409 3.4847 3.4847 3.5030 3.5030 4.3896 4.3896 4.4033 4.4033 4.7340 4.7340 4.8891 4.8891 5.6512 5.6512 5.6931 5.6931 5.9131 5.9131 6.0831 6.0831 8.3887 8.3887 8.4513 8.4513 16.3582 16.3582 16.3728 16.3728 16.7934 16.7934 16.8070 16.8070 k = 0.4571 0.6841-0.0659 ( 2842 PWs) bands (ev): -16.0612 -16.0612 -16.0609 -16.0609 -15.9581 -15.9581 -15.9425 -15.9425 -0.2360 -0.2360 -0.2220 -0.2220 0.6356 0.6356 0.6579 0.6579 1.2997 1.2997 1.3708 1.3708 2.2427 2.2427 2.2702 2.2702 2.4430 2.4430 2.4565 2.4565 3.4698 3.4698 3.4884 3.4884 4.4040 4.4040 4.4164 4.4164 4.7358 4.7358 4.8912 4.8912 5.6547 5.6547 5.6968 5.6968 5.9130 5.9130 6.0824 6.0824 8.3816 8.3816 8.4444 8.4444 16.3024 16.3024 16.3178 16.3178 16.8582 16.8582 16.8705 16.8705 k = 0.4429 0.6841-0.0659 ( 2842 PWs) bands (ev): -16.0626 -16.0626 -16.0622 -16.0622 -15.9566 -15.9566 -15.9413 -15.9413 -0.2337 -0.2337 -0.2195 -0.2195 0.6332 0.6332 0.6562 0.6562 1.3042 1.3042 1.3742 1.3742 2.2222 2.2222 2.2500 2.2500 2.4611 2.4611 2.4737 2.4737 3.4499 3.4499 3.4688 3.4688 4.4232 4.4232 4.4338 4.4338 4.7385 4.7385 4.8943 4.8943 5.6595 5.6595 5.7020 5.7020 5.9130 5.9130 6.0816 6.0816 8.3719 8.3719 8.4348 8.4348 16.2418 16.2418 16.2579 16.2579 16.9313 16.9313 16.9422 16.9422 k = 0.4286 0.6841-0.0659 ( 2842 PWs) bands (ev): -16.0643 -16.0643 -16.0637 -16.0637 -15.9548 -15.9548 -15.9399 -15.9399 -0.2308 -0.2308 -0.2165 -0.2165 0.6304 0.6304 0.6541 0.6541 1.3098 1.3098 1.3785 1.3785 2.2004 2.2004 2.2284 2.2284 2.4798 2.4798 2.4912 2.4912 3.4261 3.4261 3.4452 3.4452 4.4465 4.4465 4.4549 4.4549 4.7420 4.7420 4.8984 4.8984 5.6655 5.6655 5.7087 5.7087 5.9132 5.9132 6.0806 6.0806 8.3594 8.3594 8.4224 8.4224 16.1797 16.1797 16.1964 16.1964 17.0093 17.0093 17.0188 17.0188 k = 0.4143 0.6841-0.0659 ( 2844 PWs) bands (ev): -16.0664 -16.0664 -16.0655 -16.0655 -15.9527 -15.9527 -15.9382 -15.9382 -0.2273 -0.2273 -0.2129 -0.2129 0.6273 0.6273 0.6518 0.6518 1.3163 1.3163 1.3835 1.3835 2.1779 2.1779 2.2063 2.2063 2.4983 2.4983 2.5081 2.5081 3.3992 3.3992 3.4183 3.4183 4.4727 4.4727 4.4787 4.4787 4.7465 4.7465 4.9035 4.9035 5.6727 5.6727 5.7168 5.7168 5.9135 5.9135 6.0794 6.0794 8.3443 8.3443 8.4075 8.4075 16.1178 16.1178 16.1350 16.1350 17.0906 17.0906 17.0986 17.0986 k = 0.4000 0.6841-0.0659 ( 2848 PWs) bands (ev): -16.0686 -16.0686 -16.0676 -16.0676 -15.9504 -15.9504 -15.9362 -15.9362 -0.2234 -0.2234 -0.2089 -0.2089 0.6240 0.6240 0.6495 0.6495 1.3236 1.3236 1.3890 1.3890 2.1551 2.1551 2.1839 2.1839 2.5158 2.5158 2.5238 2.5238 3.3702 3.3702 3.3890 3.3890 4.5012 4.5012 4.5045 4.5045 4.7521 4.7521 4.9097 4.9097 5.6809 5.6809 5.7262 5.7262 5.9141 5.9141 6.0781 6.0781 8.3265 8.3265 8.3899 8.3899 16.0569 16.0569 16.0744 16.0744 17.1741 17.1741 17.1805 17.1805 k = 0.3857 0.6841-0.0659 ( 2848 PWs) bands (ev): -16.0711 -16.0711 -16.0698 -16.0698 -15.9479 -15.9479 -15.9341 -15.9341 -0.2190 -0.2190 -0.2043 -0.2043 0.6209 0.6209 0.6474 0.6474 1.3313 1.3313 1.3949 1.3949 2.1326 2.1326 2.1617 2.1617 2.5320 2.5320 2.5377 2.5377 3.3400 3.3400 3.3583 3.3583 4.5309 4.5309 4.5316 4.5316 4.7592 4.7592 4.9173 4.9173 5.6900 5.6900 5.7370 5.7370 5.9152 5.9152 6.0767 6.0767 8.3062 8.3062 8.3698 8.3698 15.9974 15.9974 16.0151 16.0151 17.2594 17.2594 17.2642 17.2642 k = 0.3714 0.6841-0.0659 ( 2846 PWs) bands (ev): -16.0737 -16.0737 -16.0723 -16.0723 -15.9452 -15.9452 -15.9319 -15.9319 -0.2142 -0.2142 -0.1994 -0.1994 0.6181 0.6181 0.6455 0.6455 1.3395 1.3395 1.4011 1.4011 2.1103 2.1103 2.1398 2.1398 2.5463 2.5463 2.5494 2.5494 3.3095 3.3095 3.3268 3.3268 4.5593 4.5593 4.5609 4.5609 4.7680 4.7680 4.9263 4.9263 5.6997 5.6997 5.7490 5.7490 5.9170 5.9170 6.0753 6.0753 8.2835 8.2835 8.3472 8.3472 15.9396 15.9396 15.9574 15.9574 17.3460 17.3460 17.3490 17.3490 k = 0.3571 0.6841-0.0659 ( 2844 PWs) bands (ev): -16.0764 -16.0764 -16.0748 -16.0748 -15.9423 -15.9423 -15.9295 -15.9295 -0.2092 -0.2092 -0.1943 -0.1943 0.6158 0.6158 0.6440 0.6440 1.3478 1.3478 1.4074 1.4074 2.0887 2.0887 2.1184 2.1184 2.5583 2.5583 2.5583 2.5583 3.2796 3.2796 3.2955 3.2955 4.5870 4.5870 4.5903 4.5903 4.7790 4.7790 4.9369 4.9369 5.7097 5.7097 5.7621 5.7621 5.9197 5.9197 6.0740 6.0740 8.2584 8.2584 8.3223 8.3223 15.8837 15.8837 15.9016 15.9016 17.4335 17.4335 17.4346 17.4346 k = 0.3429 0.6841-0.0659 ( 2846 PWs) bands (ev): -16.0792 -16.0792 -16.0775 -16.0775 -15.9394 -15.9394 -15.9271 -15.9271 -0.2040 -0.2040 -0.1890 -0.1890 0.6142 0.6142 0.6432 0.6432 1.3560 1.3560 1.4137 1.4137 2.0677 2.0677 2.0976 2.0976 2.5639 2.5639 2.5673 2.5673 3.2511 3.2511 3.2652 3.2652 4.6139 4.6139 4.6180 4.6180 4.7929 4.7929 4.9494 4.9494 5.7197 5.7197 5.7761 5.7761 5.9237 5.9237 6.0728 6.0728 8.2310 8.2310 8.2951 8.2951 15.8299 15.8299 15.8477 15.8477 17.5208 17.5208 17.5217 17.5217 k = 0.3286 0.6841-0.0659 ( 2850 PWs) bands (ev): -16.0821 -16.0821 -16.0802 -16.0802 -15.9364 -15.9364 -15.9246 -15.9246 -0.1987 -0.1987 -0.1837 -0.1837 0.6135 0.6135 0.6431 0.6431 1.3639 1.3639 1.4196 1.4196 2.0477 2.0477 2.0777 2.0777 2.5658 2.5658 2.5730 2.5730 3.2248 3.2248 3.2366 3.2366 4.6395 4.6395 4.6429 4.6429 4.8102 4.8102 4.9640 4.9640 5.7291 5.7291 5.7908 5.7908 5.9293 5.9293 6.0721 6.0721 8.2015 8.2015 8.2658 8.2658 15.7782 15.7782 15.7959 15.7959 17.6071 17.6071 17.6101 17.6101 k = 0.3143 0.6841-0.0659 ( 2852 PWs) bands (ev): -16.0849 -16.0849 -16.0829 -16.0829 -15.9334 -15.9334 -15.9220 -15.9220 -0.1934 -0.1934 -0.1784 -0.1784 0.6139 0.6139 0.6440 0.6440 1.3714 1.3714 1.4252 1.4252 2.0286 2.0286 2.0586 2.0586 2.5635 2.5635 2.5748 2.5748 3.2014 3.2014 3.2105 3.2105 4.6633 4.6633 4.6645 4.6645 4.8314 4.8314 4.9808 4.9808 5.7378 5.7378 5.8060 5.8060 5.9368 5.9368 6.0720 6.0720 8.1700 8.1700 8.2344 8.2344 15.7286 15.7286 15.7461 15.7461 17.6933 17.6933 17.6985 17.6985 k = 0.3000 0.6841-0.0659 ( 2858 PWs) bands (ev): -16.0878 -16.0878 -16.0857 -16.0857 -15.9304 -15.9304 -15.9195 -15.9195 -0.1881 -0.1881 -0.1733 -0.1733 0.6156 0.6156 0.6460 0.6460 1.3782 1.3782 1.4301 1.4301 2.0107 2.0107 2.0405 2.0405 2.5567 2.5567 2.5724 2.5724 3.1815 3.1815 3.1875 3.1875 4.6824 4.6824 4.6850 4.6850 4.8563 4.8563 5.0000 5.0000 5.7452 5.7452 5.8212 5.8212 5.9468 5.9468 6.0729 6.0729 8.1366 8.1366 8.2011 8.2011 15.6813 15.6813 15.6985 15.6985 17.7791 17.7791 17.7865 17.7865 k = 0.2857 0.6841-0.0659 ( 2850 PWs) bands (ev): -16.0906 -16.0906 -16.0885 -16.0885 -15.9273 -15.9273 -15.9170 -15.9170 -0.1830 -0.1830 -0.1683 -0.1683 0.6187 0.6187 0.6492 0.6492 1.3842 1.3842 1.4344 1.4344 1.9941 1.9941 2.0235 2.0235 2.5454 2.5454 2.5654 2.5654 3.1652 3.1652 3.1681 3.1681 4.6972 4.6972 4.7044 4.7044 4.8845 4.8845 5.0215 5.0215 5.7511 5.7511 5.8362 5.8362 5.9593 5.9593 6.0751 6.0751 8.1016 8.1016 8.1661 8.1661 15.6362 15.6362 15.6531 15.6531 17.8640 17.8640 17.8738 17.8738 k = 0.2714 0.6841-0.0659 ( 2848 PWs) bands (ev): -16.0934 -16.0934 -16.0913 -16.0913 -15.9244 -15.9244 -15.9145 -15.9145 -0.1781 -0.1781 -0.1637 -0.1637 0.6233 0.6233 0.6537 0.6537 1.3891 1.3891 1.4377 1.4377 1.9788 1.9788 2.0076 2.0076 2.5297 2.5297 2.5537 2.5537 3.1527 3.1527 3.1528 3.1528 4.7094 4.7094 4.7215 4.7215 4.9149 4.9149 5.0453 5.0453 5.7552 5.7552 5.8501 5.8501 5.9746 5.9746 6.0792 6.0792 8.0651 8.0651 8.1295 8.1295 15.5934 15.5934 15.6099 15.6099 17.9477 17.9477 17.9599 17.9599 k = 0.2571 0.6841-0.0659 ( 2840 PWs) bands (ev): -16.0961 -16.0961 -16.0940 -16.0940 -15.9214 -15.9214 -15.9120 -15.9120 -0.1736 -0.1736 -0.1595 -0.1595 0.6295 0.6295 0.6596 0.6596 1.3929 1.3929 1.4401 1.4401 1.9650 1.9650 1.9930 1.9930 2.5099 2.5099 2.5376 2.5376 3.1411 3.1411 3.1440 3.1440 4.7197 4.7197 4.7362 4.7362 4.9469 4.9469 5.0709 5.0709 5.7576 5.7576 5.8626 5.8626 5.9925 5.9925 6.0857 6.0857 8.0272 8.0272 8.0914 8.0914 15.5529 15.5529 15.5689 15.5689 18.0298 18.0298 18.0445 18.0445 k = 0.2429 0.6841-0.0659 ( 2840 PWs) bands (ev): -16.0988 -16.0988 -16.0966 -16.0966 -15.9186 -15.9186 -15.9097 -15.9097 -0.1694 -0.1694 -0.1557 -0.1557 0.6375 0.6375 0.6669 0.6669 1.3954 1.3954 1.4413 1.4413 1.9526 1.9526 1.9796 1.9796 2.4865 2.4865 2.5174 2.5174 3.1333 3.1333 3.1386 3.1386 4.7284 4.7284 4.7488 4.7488 4.9797 4.9797 5.0981 5.0981 5.7584 5.7584 5.8727 5.8727 6.0128 6.0128 6.0951 6.0951 7.9881 7.9881 8.0521 8.0521 15.5147 15.5147 15.5301 15.5301 18.1099 18.1099 18.1270 18.1270 k = 0.2286 0.6841-0.0659 ( 2844 PWs) bands (ev): -16.1013 -16.1013 -16.0992 -16.0992 -15.9158 -15.9158 -15.9074 -15.9074 -0.1656 -0.1656 -0.1524 -0.1524 0.6471 0.6471 0.6757 0.6757 1.3965 1.3965 1.4412 1.4412 1.9418 1.9418 1.9675 1.9675 2.4604 2.4604 2.4936 2.4936 3.1288 3.1288 3.1359 3.1359 4.7361 4.7361 4.7594 4.7594 5.0128 5.0128 5.1264 5.1264 5.7577 5.7577 5.8800 5.8800 6.0353 6.0353 6.1077 6.1077 7.9481 7.9481 8.0116 8.0116 15.4787 15.4787 15.4936 15.4936 18.1875 18.1875 18.2069 18.2069 k = 0.2143 0.6841-0.0659 ( 2842 PWs) bands (ev): -16.1038 -16.1038 -16.1017 -16.1017 -15.9131 -15.9131 -15.9052 -15.9052 -0.1622 -0.1622 -0.1496 -0.1496 0.6583 0.6583 0.6859 0.6859 1.3962 1.3962 1.4398 1.4398 1.9325 1.9325 1.9568 1.9568 2.4321 2.4321 2.4671 2.4671 3.1271 3.1271 3.1356 3.1356 4.7430 4.7430 4.7683 4.7683 5.0459 5.0459 5.1555 5.1555 5.7558 5.7558 5.8845 5.8845 6.0598 6.0598 6.1238 6.1238 7.9075 7.9075 7.9703 7.9703 15.4451 15.4451 15.4593 15.4593 18.2622 18.2622 18.2837 18.2837 k = 0.2000 0.6841-0.0659 ( 2844 PWs) bands (ev): -16.1061 -16.1061 -16.1041 -16.1041 -15.9105 -15.9105 -15.9031 -15.9031 -0.1592 -0.1592 -0.1474 -0.1474 0.6712 0.6712 0.6975 0.6975 1.3945 1.3945 1.4371 1.4371 1.9247 1.9247 1.9473 1.9473 2.4024 2.4024 2.4385 2.4385 3.1276 3.1276 3.1371 3.1371 4.7491 4.7491 4.7758 4.7758 5.0786 5.0786 5.1848 5.1848 5.7530 5.7530 5.8861 5.8861 6.0857 6.0857 6.1429 6.1429 7.8664 7.8664 7.9284 7.9284 15.4137 15.4137 15.4272 15.4272 18.3333 18.3333 18.3569 18.3569 k = 0.1857 0.6841-0.0659 ( 2842 PWs) bands (ev): -16.1083 -16.1083 -16.1064 -16.1064 -15.9081 -15.9081 -15.9012 -15.9012 -0.1567 -0.1567 -0.1456 -0.1456 0.6856 0.6856 0.7104 0.7104 1.3913 1.3913 1.4329 1.4329 1.9184 1.9184 1.9390 1.9390 2.3721 2.3721 2.4085 2.4085 3.1299 3.1299 3.1399 3.1399 4.7549 4.7549 4.7820 4.7820 5.1107 5.1107 5.2141 5.2141 5.7495 5.7495 5.8850 5.8850 6.1130 6.1130 6.1646 6.1646 7.8252 7.8252 7.8861 7.8861 15.3846 15.3846 15.3974 15.3974 18.4007 18.4007 18.4259 18.4259 k = 0.1714 0.6841-0.0659 ( 2842 PWs) bands (ev): -16.1104 -16.1104 -16.1086 -16.1086 -15.9057 -15.9057 -15.8994 -15.8994 -0.1546 -0.1546 -0.1442 -0.1442 0.7013 0.7013 0.7245 0.7245 1.3868 1.3868 1.4273 1.4273 1.9134 1.9134 1.9320 1.9320 2.3417 2.3417 2.3779 2.3779 3.1334 3.1334 3.1436 3.1436 4.7602 4.7602 4.7872 4.7872 5.1420 5.1420 5.2428 5.2428 5.7454 5.7454 5.8817 5.8817 6.1411 6.1411 6.1884 6.1884 7.7843 7.7843 7.8437 7.8437 15.3578 15.3578 15.3698 15.3698 18.4636 18.4636 18.4902 18.4902 k = 0.1571 0.6841-0.0659 ( 2840 PWs) bands (ev): -16.1123 -16.1123 -16.1106 -16.1106 -15.9035 -15.9035 -15.8977 -15.8977 -0.1528 -0.1528 -0.1433 -0.1433 0.7181 0.7181 0.7395 0.7395 1.3811 1.3811 1.4204 1.4204 1.9096 1.9096 1.9260 1.9260 2.3119 2.3119 2.3471 2.3471 3.1379 3.1379 3.1479 3.1479 4.7651 4.7651 4.7914 4.7914 5.1723 5.1723 5.2707 5.2707 5.7411 5.7411 5.8764 5.8764 6.1700 6.1700 6.2138 6.2138 7.7439 7.7439 7.8016 7.8016 15.3333 15.3333 15.3444 15.3444 18.5220 18.5220 18.5493 18.5493 k = 0.1429 0.6841-0.0659 ( 2842 PWs) bands (ev): -16.1141 -16.1141 -16.1125 -16.1125 -15.9015 -15.9015 -15.8961 -15.8961 -0.1514 -0.1514 -0.1428 -0.1428 0.7358 0.7358 0.7553 0.7553 1.3744 1.3744 1.4121 1.4121 1.9069 1.9069 1.9211 1.9211 2.2831 2.2831 2.3169 2.3169 3.1428 3.1428 3.1525 3.1525 4.7696 4.7696 4.7948 4.7948 5.2015 5.2015 5.2973 5.2973 5.7368 5.7368 5.8694 5.8694 6.1991 6.1991 6.2399 6.2399 7.7044 7.7044 7.7600 7.7600 15.3109 15.3109 15.3211 15.3211 18.5753 18.5753 18.6028 18.6028 k = 0.1286 0.6841-0.0659 ( 2844 PWs) bands (ev): -16.1157 -16.1157 -16.1142 -16.1142 -15.8996 -15.8996 -15.8948 -15.8948 -0.1503 -0.1503 -0.1425 -0.1425 0.7542 0.7542 0.7715 0.7715 1.3667 1.3667 1.4028 1.4028 1.9052 1.9052 1.9171 1.9171 2.2558 2.2558 2.2877 2.2877 3.1480 3.1480 3.1572 3.1572 4.7738 4.7738 4.7975 4.7975 5.2295 5.2295 5.3221 5.3221 5.7327 5.7327 5.8610 5.8610 6.2281 6.2281 6.2662 6.2662 7.6665 7.6665 7.7194 7.7194 15.2908 15.2908 15.3001 15.3001 18.6234 18.6234 18.6505 18.6505 k = 0.1143 0.6841-0.0659 ( 2838 PWs) bands (ev): -16.1171 -16.1171 -16.1158 -16.1158 -15.8978 -15.8978 -15.8935 -15.8935 -0.1494 -0.1494 -0.1425 -0.1425 0.7728 0.7728 0.7880 0.7880 1.3586 1.3586 1.3925 1.3925 1.9042 1.9042 1.9140 1.9140 2.2305 2.2305 2.2600 2.2600 3.1532 3.1532 3.1617 3.1617 4.7778 4.7778 4.7996 4.7996 5.2563 5.2563 5.3449 5.3449 5.7292 5.7292 5.8515 5.8515 6.2567 6.2567 6.2922 6.2922 7.6305 7.6305 7.6803 7.6803 15.2730 15.2730 15.2813 15.2813 18.6662 18.6662 18.6923 18.6923 k = 0.1000 0.6841-0.0659 ( 2840 PWs) bands (ev): -16.1184 -16.1184 -16.1172 -16.1172 -15.8962 -15.8962 -15.8925 -15.8925 -0.1488 -0.1488 -0.1428 -0.1428 0.7912 0.7912 0.8043 0.8043 1.3502 1.3502 1.3815 1.3815 1.9038 1.9038 1.9116 1.9116 2.2076 2.2076 2.2341 2.2341 3.1582 3.1582 3.1659 3.1659 4.7815 4.7815 4.8011 4.8011 5.2815 5.2815 5.3650 5.3650 5.7266 5.7266 5.8410 5.8410 6.2844 6.2844 6.3171 6.3171 7.5970 7.5970 7.6429 7.6429 15.2573 15.2573 15.2646 15.2646 18.7037 18.7037 18.7281 18.7281 k = 0.0857 0.6841-0.0659 ( 2848 PWs) bands (ev): -16.1195 -16.1195 -16.1185 -16.1185 -15.8948 -15.8948 -15.8916 -15.8916 -0.1483 -0.1483 -0.1432 -0.1432 0.8090 0.8090 0.8199 0.8199 1.3418 1.3418 1.3702 1.3702 1.9038 1.9038 1.9098 1.9098 2.1873 2.1873 2.2106 2.2106 3.1628 3.1628 3.1696 3.1696 4.7848 4.7848 4.8021 4.8021 5.3049 5.3049 5.3820 5.3820 5.7253 5.7253 5.8297 5.8297 6.3106 6.3106 6.3401 6.3401 7.5665 7.5665 7.6080 7.6080 15.2438 15.2438 15.2502 15.2502 18.7359 18.7359 18.7580 18.7580 k = 0.0714 0.6841-0.0659 ( 2850 PWs) bands (ev): -16.1204 -16.1204 -16.1196 -16.1196 -15.8936 -15.8936 -15.8909 -15.8909 -0.1479 -0.1479 -0.1436 -0.1436 0.8257 0.8257 0.8344 0.8344 1.3340 1.3340 1.3588 1.3588 1.9042 1.9042 1.9086 1.9086 2.1699 2.1699 2.1896 2.1896 3.1671 3.1671 3.1728 3.1728 4.7880 4.7880 4.8026 4.8026 5.3268 5.3268 5.3955 5.3955 5.7256 5.7256 5.8177 5.8177 6.3348 6.3348 6.3607 6.3607 7.5400 7.5400 7.5762 7.5762 15.2325 15.2325 15.2378 15.2378 18.7631 18.7631 18.7823 18.7823 k = 0.0571 0.6841-0.0659 ( 2852 PWs) bands (ev): -16.1212 -16.1212 -16.1205 -16.1205 -15.8925 -15.8925 -15.8903 -15.8903 -0.1475 -0.1475 -0.1442 -0.1442 0.8406 0.8406 0.8473 0.8473 1.3272 1.3272 1.3478 1.3478 1.9047 1.9047 1.9078 1.9078 2.1557 2.1557 2.1717 2.1717 3.1708 3.1708 3.1754 3.1754 4.7908 4.7908 4.8027 4.8027 5.3468 5.3468 5.4051 5.4051 5.7279 5.7279 5.8054 5.8054 6.3565 6.3565 6.3782 6.3782 7.5179 7.5179 7.5481 7.5481 15.2234 15.2234 15.2276 15.2276 18.7853 18.7853 18.8012 18.8012 k = 0.0429 0.6841-0.0659 ( 2852 PWs) bands (ev): -16.1218 -16.1218 -16.1212 -16.1212 -15.8916 -15.8916 -15.8900 -15.8900 -0.1473 -0.1473 -0.1447 -0.1447 0.8532 0.8532 0.8581 0.8581 1.3218 1.3218 1.3379 1.3379 1.9053 1.9053 1.9073 1.9073 2.1448 2.1448 2.1569 2.1569 3.1738 3.1738 3.1774 3.1774 4.7933 4.7933 4.8024 4.8024 5.3647 5.3647 5.4106 5.4106 5.7323 5.7323 5.7929 5.7929 6.3749 6.3749 6.3919 6.3919 7.5008 7.5008 7.5243 7.5243 15.2164 15.2164 15.2196 15.2196 18.8029 18.8029 18.8151 18.8151 k = 0.0286 0.6841-0.0659 ( 2848 PWs) bands (ev): -16.1221 -16.1221 -16.1218 -16.1218 -15.8909 -15.8909 -15.8898 -15.8898 -0.1469 -0.1469 -0.1452 -0.1452 0.8629 0.8629 0.8660 0.8660 1.3184 1.3184 1.3294 1.3294 1.9058 1.9058 1.9070 1.9070 2.1376 2.1376 2.1456 2.1456 3.1763 3.1763 3.1786 3.1786 4.7957 4.7957 4.8017 4.8017 5.3802 5.3802 5.4120 5.4120 5.7389 5.7389 5.7805 5.7805 6.3896 6.3896 6.4013 6.4013 7.4895 7.4895 7.5056 7.5056 15.2116 15.2116 15.2137 15.2137 18.8159 18.8159 18.8242 18.8242 k = 0.0143 0.6841-0.0659 ( 2856 PWs) bands (ev): -16.1223 -16.1223 -16.1221 -16.1221 -15.8903 -15.8903 -15.8898 -15.8898 -0.1466 -0.1466 -0.1458 -0.1458 0.8692 0.8692 0.8707 0.8707 1.3174 1.3174 1.3229 1.3229 1.9062 1.9062 1.9068 1.9068 2.1339 2.1339 2.1380 2.1380 3.1780 3.1780 3.1792 3.1792 4.7976 4.7976 4.8006 4.8006 5.3930 5.3930 5.4093 5.4093 5.7473 5.7473 5.7685 5.7685 6.3998 6.3998 6.4057 6.4057 7.4842 7.4842 7.4923 7.4923 15.2089 15.2089 15.2100 15.2100 18.8245 18.8245 18.8286 18.8286 k = 0.0000 0.6841-0.0659 ( 2852 PWs) bands (ev): -16.1223 -16.1223 -16.1223 -16.1223 -15.8900 -15.8900 -15.8900 -15.8900 -0.1462 -0.1462 -0.1462 -0.1462 0.8719 0.8719 0.8719 0.8719 1.3189 1.3189 1.3189 1.3189 1.9065 1.9065 1.9065 1.9065 2.1340 2.1340 2.1340 2.1340 3.1789 3.1789 3.1789 3.1789 4.7993 4.7993 4.7993 4.7993 5.4028 5.4028 5.4028 5.4028 5.7573 5.7573 5.7573 5.7573 6.4053 6.4053 6.4053 6.4053 7.4852 7.4852 7.4852 7.4852 15.2084 15.2084 15.2084 15.2084 18.8287 18.8287 18.8287 18.8287 k = 0.0000 0.6841-0.0659 ( 2852 PWs) bands (ev): -16.1223 -16.1223 -16.1223 -16.1223 -15.8900 -15.8900 -15.8900 -15.8900 -0.1462 -0.1462 -0.1462 -0.1462 0.8719 0.8719 0.8719 0.8719 1.3189 1.3189 1.3189 1.3189 1.9065 1.9065 1.9065 1.9065 2.1340 2.1340 2.1340 2.1340 3.1789 3.1789 3.1789 3.1789 4.7993 4.7993 4.7993 4.7993 5.4028 5.4028 5.4028 5.4028 5.7573 5.7573 5.7573 5.7573 6.4053 6.4053 6.4053 6.4053 7.4852 7.4852 7.4852 7.4852 15.2084 15.2084 15.2084 15.2084 18.8287 18.8287 18.8287 18.8287 k = 0.0000 0.6855-0.0516 ( 2852 PWs) bands (ev): -16.1241 -16.1241 -16.1204 -16.1204 -15.8915 -15.8915 -15.8887 -15.8887 -0.1619 -0.1619 -0.1296 -0.1296 0.8413 0.8413 0.8999 0.8999 1.3098 1.3098 1.3278 1.3278 1.8880 1.8880 1.9268 1.9268 2.1338 2.1338 2.1370 2.1370 3.1744 3.1744 3.1826 3.1826 4.7961 4.7961 4.8023 4.8023 5.3927 5.3927 5.4098 5.4098 5.7437 5.7437 5.7720 5.7720 6.3814 6.3814 6.4257 6.4257 7.4466 7.4466 7.5286 7.5286 15.2083 15.2083 15.2105 15.2105 18.7598 18.7598 18.8958 18.8958 k = 0.0000 0.6869-0.0374 ( 2855 PWs) bands (ev): -16.1256 -16.1256 -16.1182 -16.1182 -15.8932 -15.8932 -15.8876 -15.8876 -0.1766 -0.1766 -0.1121 -0.1121 0.8086 0.8086 0.9248 0.9248 1.3006 1.3006 1.3368 1.3368 1.8713 1.8713 1.9485 1.9485 2.1361 2.1361 2.1427 2.1427 3.1690 3.1690 3.1854 3.1854 4.7928 4.7928 4.8051 4.8051 5.3796 5.3796 5.4130 5.4130 5.7316 5.7316 5.7873 5.7873 6.3547 6.3547 6.4417 6.4417 7.4136 7.4136 7.5760 7.5760 15.2103 15.2103 15.2146 15.2146 18.6889 18.6889 18.9608 18.9608 k = 0.0000 0.6883-0.0231 ( 2851 PWs) bands (ev): -16.1269 -16.1269 -16.1159 -16.1159 -15.8951 -15.8951 -15.8867 -15.8867 -0.1904 -0.1904 -0.0936 -0.0936 0.7743 0.7743 0.9461 0.9461 1.2913 1.2913 1.3461 1.3461 1.8565 1.8565 1.9712 1.9712 2.1410 2.1410 2.1515 2.1515 3.1628 3.1628 3.1872 3.1872 4.7893 4.7893 4.8076 4.8076 5.3639 5.3639 5.4125 5.4125 5.7212 5.7212 5.8031 5.8031 6.3259 6.3259 6.4528 6.4528 7.3871 7.3871 7.6267 7.6267 15.2144 15.2144 15.2209 15.2209 18.6161 18.6161 19.0239 19.0239 k = 0.0000 0.6896-0.0088 ( 2851 PWs) bands (ev): -16.1280 -16.1280 -16.1134 -16.1134 -15.8972 -15.8972 -15.8860 -15.8860 -0.2033 -0.2033 -0.0743 -0.0743 0.7388 0.7388 0.9633 0.9633 1.2819 1.2819 1.3559 1.3559 1.8434 1.8434 1.9943 1.9943 2.1483 2.1483 2.1638 2.1638 3.1559 3.1559 3.1880 3.1880 4.7858 4.7858 4.8100 4.8100 5.3459 5.3459 5.4077 5.4077 5.7129 5.7129 5.8189 5.8189 6.2955 6.2955 6.4581 6.4581 7.3676 7.3676 7.6800 7.6800 15.2205 15.2205 15.2292 15.2292 18.5413 18.5413 19.0847 19.0847 k = 0.0000 0.6910 0.0054 ( 2853 PWs) bands (ev): -16.1290 -16.1290 -16.1106 -16.1106 -15.8994 -15.8994 -15.8856 -15.8856 -0.2154 -0.2154 -0.0542 -0.0542 0.7025 0.7025 0.9761 0.9761 1.2724 1.2724 1.3664 1.3664 1.8319 1.8319 2.0172 2.0172 2.1582 2.1582 2.1797 2.1797 3.1485 3.1485 3.1879 3.1879 4.7820 4.7820 4.8121 4.8121 5.3257 5.3257 5.3988 5.3988 5.7068 5.7068 5.8346 5.8346 6.2642 6.2642 6.4575 6.4575 7.3554 7.3554 7.7354 7.7354 15.2288 15.2288 15.2395 15.2395 18.4645 18.4645 19.1429 19.1429 k = 0.0000 0.6924 0.0197 ( 2853 PWs) bands (ev): -16.1297 -16.1297 -16.1076 -16.1076 -15.9019 -15.9019 -15.8854 -15.8854 -0.2266 -0.2266 -0.0333 -0.0333 0.6657 0.6657 0.9845 0.9845 1.2631 1.2631 1.3777 1.3777 1.8219 1.8219 2.0391 2.0391 2.1710 2.1710 2.1995 2.1995 3.1406 3.1406 3.1869 3.1869 4.7781 4.7781 4.8140 4.8140 5.3035 5.3035 5.3858 5.3858 5.7027 5.7027 5.8500 5.8500 6.2323 6.2323 6.4509 6.4509 7.3506 7.3506 7.7925 7.7925 15.2391 15.2391 15.2519 15.2519 18.3857 18.3857 19.1977 19.1977 k = 0.0000 0.6937 0.0339 ( 2851 PWs) bands (ev): -16.1303 -16.1303 -16.1045 -16.1045 -15.9045 -15.9045 -15.8854 -15.8854 -0.2370 -0.2370 -0.0116 -0.0116 0.6287 0.6287 0.9884 0.9884 1.2539 1.2539 1.3899 1.3899 1.8133 1.8133 2.0591 2.0591 2.1871 2.1871 2.2230 2.2230 3.1325 3.1325 3.1850 3.1850 4.7740 4.7740 4.8155 4.8155 5.2796 5.2796 5.3692 5.3692 5.7003 5.7003 5.8649 5.8649 6.2003 6.2003 6.4387 6.4387 7.3529 7.3529 7.8507 7.8507 15.2516 15.2516 15.2665 15.2665 18.3050 18.3050 19.2477 19.2477 k = 0.0000 0.6951 0.0482 ( 2853 PWs) bands (ev): -16.1307 -16.1307 -16.1011 -16.1011 -15.9073 -15.9073 -15.8856 -15.8856 -0.2465 -0.2465 0.0107 0.0107 0.5919 0.5919 0.9883 0.9883 1.2448 1.2448 1.4027 1.4027 1.8058 1.8058 2.0768 2.0768 2.2067 2.2067 2.2501 2.2501 3.1243 3.1243 3.1822 3.1822 4.7698 4.7698 4.8166 4.8166 5.2539 5.2539 5.3494 5.3494 5.6993 5.6993 5.8792 5.8792 6.1686 6.1686 6.4215 6.4215 7.3616 7.3616 7.9097 7.9097 15.2661 15.2661 15.2831 15.2831 18.2224 18.2224 19.2902 19.2902 k = 0.0000 0.6965 0.0625 ( 2858 PWs) bands (ev): -16.1310 -16.1310 -16.0976 -16.0976 -15.9102 -15.9102 -15.8860 -15.8860 -0.2554 -0.2554 0.0335 0.0335 0.5554 0.5554 0.9846 0.9846 1.2359 1.2359 1.4159 1.4159 1.7997 1.7997 2.0918 2.0918 2.2296 2.2296 2.2806 2.2806 3.1164 3.1164 3.1785 3.1785 4.7653 4.7653 4.8172 4.8172 5.2266 5.2266 5.3270 5.3270 5.6992 5.6992 5.8927 5.8927 6.1374 6.1374 6.4001 6.4001 7.3758 7.3758 7.9691 7.9691 15.2829 15.2829 15.3018 15.3018 18.1379 18.1379 19.3206 19.3206 k = 0.0000 0.6979 0.0767 ( 2860 PWs) bands (ev): -16.1311 -16.1311 -16.0939 -16.0939 -15.9132 -15.9132 -15.8866 -15.8866 -0.2635 -0.2635 0.0567 0.0567 0.5197 0.5197 0.9780 0.9780 1.2273 1.2273 1.4288 1.4288 1.7949 1.7949 2.1043 2.1043 2.2551 2.2551 2.3142 2.3142 3.1089 3.1089 3.1741 3.1741 4.7606 4.7606 4.8174 4.8174 5.1979 5.1979 5.3023 5.3023 5.6996 5.6996 5.9052 5.9052 6.1071 6.1071 6.3756 6.3756 7.3947 7.3947 8.0286 8.0286 15.3017 15.3017 15.3226 15.3226 18.0517 18.0517 19.3318 19.3318 k = 0.0000 0.6992 0.0910 ( 2860 PWs) bands (ev): -16.1310 -16.1310 -16.0900 -16.0900 -15.9163 -15.9163 -15.8874 -15.8874 -0.2708 -0.2708 0.0800 0.0800 0.4850 0.4850 0.9690 0.9690 1.2189 1.2189 1.4410 1.4410 1.7918 1.7918 2.1146 2.1146 2.2823 2.2823 2.3506 2.3506 3.1023 3.1023 3.1690 3.1690 4.7556 4.7556 4.8170 4.8170 5.1677 5.1677 5.2760 5.2760 5.7002 5.7002 5.9165 5.9165 6.0785 6.0785 6.3488 6.3488 7.4172 7.4172 8.0881 8.0881 15.3228 15.3228 15.3456 15.3456 17.9638 17.9638 19.3165 19.3165 k = 0.0000 0.7006 0.1052 ( 2862 PWs) bands (ev): -16.1309 -16.1309 -16.0859 -16.0859 -15.9195 -15.9195 -15.8885 -15.8885 -0.2776 -0.2776 0.1030 0.1030 0.4519 0.4519 0.9583 0.9583 1.2109 1.2109 1.4520 1.4520 1.7905 1.7905 2.1230 2.1230 2.3100 2.3100 2.3898 2.3898 3.0969 3.0969 3.1633 3.1633 4.7502 4.7502 4.8159 4.8159 5.1362 5.1362 5.2484 5.2484 5.7006 5.7006 5.9259 5.9259 6.0520 6.0520 6.3206 6.3206 7.4425 7.4425 8.1471 8.1471 15.3460 15.3460 15.3707 15.3707 17.8743 17.8743 19.2736 19.2736 k = 0.0000 0.7020 0.1195 ( 2863 PWs) bands (ev): -16.1306 -16.1306 -16.0817 -16.0817 -15.9228 -15.9228 -15.8897 -15.8897 -0.2837 -0.2837 0.1251 0.1251 0.4209 0.4209 0.9463 0.9463 1.2033 1.2033 1.4612 1.4612 1.7915 1.7915 2.1299 2.1299 2.3371 2.3371 2.4314 2.4314 3.0931 3.0931 3.1571 3.1571 4.7445 4.7445 4.8141 4.8141 5.1035 5.1035 5.2199 5.2199 5.7004 5.7004 5.9325 5.9325 6.0290 6.0290 6.2919 6.2919 7.4700 7.4700 8.2055 8.2055 15.3715 15.3715 15.3980 15.3980 17.7834 17.7834 19.2093 19.2093 k = 0.0000 0.7034 0.1338 ( 2864 PWs) bands (ev): -16.1303 -16.1303 -16.0773 -16.0773 -15.9261 -15.9261 -15.8912 -15.8912 -0.2893 -0.2893 0.1454 0.1454 0.3931 0.3931 0.9335 0.9335 1.1962 1.1962 1.4682 1.4682 1.7950 1.7950 2.1353 2.1353 2.3628 2.3628 2.4755 2.4755 3.0914 3.0914 3.1506 3.1506 4.7381 4.7381 4.8113 4.8113 5.0698 5.0698 5.1910 5.1910 5.6994 5.6994 5.9341 5.9341 6.0116 6.0116 6.2632 6.2632 7.4987 7.4987 8.2632 8.2632 15.3992 15.3992 15.4275 15.4275 17.6912 17.6912 19.1312 19.1312 k = 0.0000 0.7047 0.1480 ( 2858 PWs) bands (ev): -16.1299 -16.1299 -16.0727 -16.0727 -15.9295 -15.9295 -15.8928 -15.8928 -0.2944 -0.2944 0.1622 0.1622 0.3702 0.3702 0.9202 0.9202 1.1896 1.1896 1.4729 1.4729 1.8011 1.8011 2.1395 2.1395 2.3864 2.3864 2.5215 2.5215 3.0922 3.0922 3.1438 3.1438 4.7311 4.7311 4.8075 4.8075 5.0354 5.0354 5.1622 5.1622 5.6972 5.6972 5.9289 5.9289 6.0020 6.0020 6.2354 6.2354 7.5284 7.5284 8.3197 8.3197 15.4291 15.4291 15.4592 15.4592 17.5979 17.5979 19.0448 19.0448 k = 0.0000 0.7061 0.1623 ( 2860 PWs) bands (ev): -16.1294 -16.1294 -16.0681 -16.0681 -15.9328 -15.9328 -15.8946 -15.8946 -0.2990 -0.2990 0.1729 0.1729 0.3545 0.3545 0.9069 0.9069 1.1835 1.1835 1.4749 1.4749 1.8100 1.8100 2.1423 2.1423 2.4071 2.4071 2.5691 2.5691 3.0956 3.0956 3.1373 3.1373 4.7230 4.7230 4.8023 4.8023 5.0004 5.0004 5.1337 5.1337 5.6936 5.6936 5.9175 5.9175 5.9994 5.9994 6.2089 6.2089 7.5583 7.5583 8.3750 8.3750 15.4612 15.4612 15.4931 15.4931 17.5036 17.5036 18.9538 18.9538 k = 0.0000 0.7075 0.1765 ( 2860 PWs) bands (ev): -16.1290 -16.1290 -16.0632 -16.0632 -15.9361 -15.9361 -15.8966 -15.8966 -0.3033 -0.3033 0.1749 0.1749 0.3488 0.3488 0.8937 0.8937 1.1781 1.1781 1.4745 1.4745 1.8214 1.8214 2.1437 2.1437 2.4247 2.4247 2.6179 2.6179 3.1016 3.1016 3.1316 3.1316 4.7137 4.7137 4.7954 4.7954 4.9653 4.9653 5.1061 5.1061 5.6884 5.6884 5.9036 5.9036 6.0002 6.0002 6.1846 6.1846 7.5880 7.5880 8.4289 8.4289 15.4956 15.4956 15.5292 15.5292 17.4085 17.4085 18.8601 18.8601 k = 0.0000 0.7088 0.1908 ( 2857 PWs) bands (ev): -16.1285 -16.1285 -16.0583 -16.0583 -15.9394 -15.9394 -15.8987 -15.8987 -0.3072 -0.3072 0.1675 0.1675 0.3536 0.3536 0.8808 0.8808 1.1735 1.1735 1.4719 1.4719 1.8351 1.8351 2.1438 2.1438 2.4390 2.4390 2.6673 2.6673 3.1078 3.1078 3.1296 3.1296 4.7031 4.7031 4.7864 4.7864 4.9306 4.9306 5.0799 5.0799 5.6813 5.6813 5.8899 5.8899 6.0015 6.0015 6.1630 6.1630 7.6174 7.6174 8.4813 8.4813 15.5323 15.5323 15.5675 15.5675 17.3127 17.3127 18.7652 18.7652 k = 0.0000 0.7102 0.2051 ( 2853 PWs) bands (ev): -16.1280 -16.1280 -16.0533 -16.0533 -15.9426 -15.9426 -15.9010 -15.9010 -0.3108 -0.3108 0.1529 0.1529 0.3666 0.3666 0.8685 0.8685 1.1697 1.1697 1.4675 1.4675 1.8509 1.8509 2.1424 2.1424 2.4498 2.4498 2.7166 2.7166 3.1092 3.1092 3.1367 3.1367 4.6907 4.6907 4.7743 4.7743 4.8975 4.8975 5.0555 5.0555 5.6725 5.6725 5.8777 5.8777 6.0015 6.0015 6.1448 6.1448 7.6459 7.6459 8.5319 8.5319 15.5713 15.5713 15.6081 15.6081 17.2165 17.2165 18.6699 18.6699 k = 0.0000 0.7116 0.2193 ( 2861 PWs) bands (ev): -16.1277 -16.1277 -16.0482 -16.0482 -15.9457 -15.9457 -15.9035 -15.9035 -0.3142 -0.3142 0.1341 0.1341 0.3846 0.3846 0.8568 0.8568 1.1668 1.1668 1.4615 1.4615 1.8682 1.8682 2.1394 2.1394 2.4575 2.4575 2.7651 2.7651 3.1072 3.1072 3.1520 3.1520 4.6759 4.6759 4.7579 4.7579 4.8675 4.8675 5.0331 5.0331 5.6619 5.6619 5.8673 5.8673 5.9989 5.9989 6.1309 6.1309 7.6732 7.6732 8.5805 8.5805 15.6125 15.6125 15.6509 15.6509 17.1199 17.1199 18.5749 18.5749 k = 0.0000 0.7130 0.2336 ( 2861 PWs) bands (ev): -16.1274 -16.1274 -16.0430 -16.0430 -15.9486 -15.9486 -15.9061 -15.9061 -0.3174 -0.3174 0.1135 0.1135 0.4053 0.4053 0.8459 0.8459 1.1650 1.1650 1.4545 1.4545 1.8869 1.8869 2.1347 2.1347 2.4624 2.4624 2.8114 2.8114 3.1064 3.1064 3.1718 3.1718 4.6587 4.6587 4.7360 4.7360 4.8422 4.8422 5.0132 5.0132 5.6501 5.6501 5.8588 5.8588 5.9935 5.9935 6.1214 6.1214 7.6994 7.6994 8.6271 8.6271 15.6559 15.6559 15.6959 15.6959 17.0233 17.0233 18.4805 18.4805 k = 0.0000 0.7143 0.2478 ( 2853 PWs) bands (ev): -16.1272 -16.1272 -16.0377 -16.0377 -15.9513 -15.9513 -15.9088 -15.9088 -0.3204 -0.3204 0.0923 0.0923 0.4270 0.4270 0.8358 0.8358 1.1645 1.1645 1.4468 1.4468 1.9065 1.9065 2.1283 2.1283 2.4650 2.4650 2.8536 2.8536 3.1094 3.1094 3.1946 3.1946 4.6389 4.6389 4.7083 4.7083 4.8225 4.8225 4.9957 4.9957 5.6373 5.6373 5.8522 5.8522 5.9856 5.9856 6.1162 6.1162 7.7241 7.7241 8.6715 8.6715 15.7016 15.7016 15.7432 15.7432 16.9266 16.9266 18.3872 18.3872 k = 0.0000 0.7157 0.2621 ( 2855 PWs) bands (ev): -16.1272 -16.1272 -16.0324 -16.0324 -15.9538 -15.9538 -15.9116 -15.9116 -0.3233 -0.3233 0.0713 0.0713 0.4487 0.4487 0.8266 0.8266 1.1653 1.1653 1.4387 1.4387 1.9267 1.9267 2.1201 2.1201 2.4657 2.4657 2.8892 2.8892 3.1189 3.1189 3.2195 3.2195 4.6163 4.6163 4.6760 4.6760 4.8075 4.8075 4.9806 4.9806 5.6241 5.6241 5.8469 5.8469 5.9759 5.9759 6.1142 6.1142 7.7471 7.7471 8.7135 8.7135 15.7495 15.7495 15.7926 15.7926 16.8302 16.8302 18.2953 18.2953 k = 0.0000 0.7171 0.2764 ( 2859 PWs) bands (ev): -16.1274 -16.1274 -16.0270 -16.0270 -15.9561 -15.9561 -15.9145 -15.9145 -0.3261 -0.3261 0.0510 0.0510 0.4698 0.4698 0.8183 0.8183 1.1675 1.1675 1.4304 1.4304 1.9473 1.9473 2.1103 2.1103 2.4650 2.4650 2.9156 2.9156 3.1375 3.1375 3.2457 3.2457 4.5908 4.5908 4.6411 4.6411 4.7960 4.7960 4.9676 4.9676 5.6108 5.6108 5.8428 5.8428 5.9655 5.9655 6.1145 6.1145 7.7682 7.7682 8.7531 8.7531 15.7995 15.7995 15.8442 15.8442 16.7342 16.7342 18.2050 18.2050 k = 0.0000 0.7185 0.2906 ( 2859 PWs) bands (ev): -16.1277 -16.1277 -16.0217 -16.0217 -15.9581 -15.9581 -15.9175 -15.9175 -0.3289 -0.3289 0.0317 0.0317 0.4898 0.4898 0.8110 0.8110 1.1712 1.1712 1.4224 1.4224 1.9679 1.9679 2.0987 2.0987 2.4635 2.4635 2.9318 2.9318 3.1659 3.1659 3.2727 3.2727 4.5625 4.5625 4.6056 4.6056 4.7868 4.7868 4.9566 4.9566 5.5978 5.5978 5.8397 5.8397 5.9551 5.9551 6.1162 6.1162 7.7873 7.7873 8.7901 8.7901 15.8515 15.8515 15.8978 15.8978 16.6389 16.6389 18.1164 18.1164 k = 0.0000 0.7198 0.3049 ( 2853 PWs) bands (ev): -16.1284 -16.1284 -16.0163 -16.0163 -15.9598 -15.9598 -15.9205 -15.9205 -0.3316 -0.3316 0.0135 0.0135 0.5082 0.5082 0.8045 0.8045 1.1767 1.1767 1.4147 1.4147 1.9883 1.9883 2.0857 2.0857 2.4614 2.4614 2.9396 2.9396 3.2024 3.2024 3.2995 3.2995 4.5310 4.5310 4.5714 4.5714 4.7792 4.7792 4.9474 4.9474 5.5855 5.5855 5.8371 5.8371 5.9456 5.9456 6.1189 6.1189 7.8045 7.8045 8.8244 8.8244 15.9055 15.9055 15.9535 15.9535 16.5445 16.5445 18.0299 18.0299 k = 0.0000 0.7212 0.3191 ( 2853 PWs) bands (ev): -16.1292 -16.1292 -16.0110 -16.0110 -15.9612 -15.9612 -15.9236 -15.9236 -0.3344 -0.3344 -0.0033 -0.0033 0.5246 0.5246 0.7990 0.7990 1.1839 1.1839 1.4077 1.4077 2.0082 2.0082 2.0714 2.0714 2.4591 2.4591 2.9415 2.9415 3.2440 3.2440 3.3257 3.3257 4.4966 4.4966 4.5397 4.5397 4.7728 4.7728 4.9395 4.9395 5.5740 5.5740 5.8350 5.8350 5.9371 5.9371 6.1219 6.1219 7.8193 7.8193 8.8559 8.8559 15.9610 15.9610 16.0110 16.0110 16.4515 16.4515 17.9456 17.9456 k = 0.0000 0.7226 0.3334 ( 2849 PWs) bands (ev): -16.1304 -16.1304 -16.0058 -16.0058 -15.9622 -15.9622 -15.9266 -15.9266 -0.3371 -0.3371 -0.0188 -0.0188 0.5388 0.5388 0.7944 0.7944 1.1928 1.1928 1.4015 1.4015 2.0270 2.0270 2.0565 2.0565 2.4568 2.4568 2.9399 2.9399 3.2880 3.2880 3.3506 3.3506 4.4599 4.4599 4.5110 4.5110 4.7674 4.7674 4.9328 4.9328 5.5637 5.5637 5.8332 5.8332 5.9300 5.9300 6.1252 6.1252 7.8319 7.8319 8.8844 8.8844 16.0172 16.0172 16.0701 16.0701 16.3610 16.3610 17.8636 17.8636 k = 0.0000 0.7240 0.3477 ( 2849 PWs) bands (ev): -16.1318 -16.1318 -16.0007 -16.0007 -15.9630 -15.9630 -15.9295 -15.9295 -0.3400 -0.3400 -0.0329 -0.0329 0.5506 0.5506 0.7907 0.7907 1.2033 1.2033 1.3963 1.3963 2.0360 2.0360 2.0496 2.0496 2.4546 2.4546 2.9365 2.9365 3.3323 3.3323 3.3736 3.3736 4.4225 4.4225 4.4853 4.4853 4.7627 4.7627 4.9271 4.9271 5.5547 5.5547 5.8316 5.8316 5.9243 5.9243 6.1285 6.1285 7.8420 7.8420 8.9100 8.9100 16.0709 16.0709 16.1301 16.1301 16.2769 16.2769 17.7843 17.7843 k = 0.0000 0.7253 0.3619 ( 2852 PWs) bands (ev): -16.1335 -16.1335 -15.9958 -15.9958 -15.9634 -15.9634 -15.9323 -15.9323 -0.3430 -0.3430 -0.0456 -0.0456 0.5599 0.5599 0.7878 0.7878 1.2152 1.2152 1.3922 1.3922 2.0214 2.0214 2.0648 2.0648 2.4526 2.4526 2.9323 2.9323 3.3739 3.3739 3.3956 3.3956 4.3854 4.3854 4.4627 4.4627 4.7586 4.7586 4.9222 4.9222 5.5471 5.5471 5.8302 5.8302 5.9201 5.9201 6.1317 6.1317 7.8497 7.8497 8.9326 8.9326 16.1008 16.1008 16.1862 16.1862 16.2251 16.2251 17.7080 17.7080 k = 0.5000 0.6429 0.4937 ( 2846 PWs) bands (ev): -16.0835 -16.0835 -16.0832 -16.0832 -15.9259 -15.9259 -15.9219 -15.9219 -0.0822 -0.0822 -0.0780 -0.0780 0.4931 0.4931 0.5286 0.5286 0.8735 0.8735 0.8999 0.8999 1.9555 1.9555 1.9591 1.9591 2.7696 2.7696 2.7741 2.7741 3.6694 3.6694 3.6708 3.6708 4.7738 4.7738 4.8019 4.8019 5.0888 5.0888 5.2028 5.2028 5.4283 5.4283 5.5642 5.5642 6.3199 6.3199 6.3459 6.3459 7.8416 7.8416 7.8682 7.8682 16.7467 16.7467 16.7555 16.7555 17.4713 17.4713 17.4810 17.4810 k = 0.5000 0.6287 0.4937 ( 2848 PWs) bands (ev): -16.0856 -16.0856 -16.0851 -16.0851 -15.9247 -15.9247 -15.9204 -15.9204 -0.0993 -0.0993 -0.0952 -0.0952 0.4867 0.4867 0.5215 0.5215 0.9072 0.9072 0.9329 0.9329 1.9597 1.9597 1.9621 1.9621 2.7681 2.7681 2.7729 2.7729 3.6543 3.6543 3.6547 3.6547 4.7685 4.7685 4.8038 4.8038 5.0890 5.0890 5.2011 5.2011 5.4302 5.4302 5.5685 5.5685 6.3238 6.3238 6.3557 6.3557 7.8378 7.8378 7.8676 7.8676 16.7315 16.7315 16.7405 16.7405 17.4306 17.4306 17.4347 17.4347 k = 0.5000 0.6144 0.4937 ( 2848 PWs) bands (ev): -16.0881 -16.0881 -16.0875 -16.0875 -15.9232 -15.9232 -15.9186 -15.9186 -0.1178 -0.1178 -0.1140 -0.1140 0.4817 0.4817 0.5156 0.5156 0.9423 0.9423 0.9672 0.9672 1.9658 1.9658 1.9668 1.9668 2.7657 2.7657 2.7709 2.7709 3.6355 3.6355 3.6362 3.6362 4.7633 4.7633 4.8057 4.8057 5.0897 5.0897 5.1992 5.1992 5.4324 5.4324 5.5724 5.5724 6.3300 6.3300 6.3677 6.3677 7.8337 7.8337 7.8667 7.8667 16.7071 16.7071 16.7164 16.7164 17.3780 17.3780 17.3784 17.3784 k = 0.5000 0.6001 0.4937 ( 2850 PWs) bands (ev): -16.0909 -16.0909 -16.0902 -16.0902 -15.9216 -15.9216 -15.9167 -15.9167 -0.1377 -0.1377 -0.1342 -0.1342 0.4781 0.4781 0.5107 0.5107 0.9785 0.9785 1.0026 1.0026 1.9733 1.9733 1.9736 1.9736 2.7624 2.7624 2.7680 2.7680 3.6135 3.6135 3.6151 3.6151 4.7581 4.7581 4.8075 4.8075 5.0907 5.0907 5.1971 5.1971 5.4351 5.4351 5.5759 5.5759 6.3383 6.3383 6.3820 6.3820 7.8291 7.8291 7.8653 7.8653 16.6749 16.6749 16.6846 16.6846 17.3156 17.3156 17.3173 17.3173 k = 0.5000 0.5858 0.4937 ( 2854 PWs) bands (ev): -16.0942 -16.0942 -16.0933 -16.0933 -15.9198 -15.9198 -15.9147 -15.9147 -0.1585 -0.1585 -0.1556 -0.1556 0.4755 0.4755 0.5068 0.5068 1.0159 1.0159 1.0390 1.0390 1.9816 1.9816 1.9832 1.9832 2.7583 2.7583 2.7644 2.7644 3.5888 3.5888 3.5913 3.5913 4.7528 4.7528 4.8090 4.8090 5.0919 5.0919 5.1945 5.1945 5.4382 5.4382 5.5789 5.5789 6.3487 6.3487 6.3984 6.3984 7.8240 7.8240 7.8636 7.8636 16.6366 16.6366 16.6468 16.6468 17.2489 17.2489 17.2516 17.2516 k = 0.5000 0.5715 0.4937 ( 2860 PWs) bands (ev): -16.0977 -16.0977 -16.0967 -16.0967 -15.9179 -15.9179 -15.9125 -15.9125 -0.1803 -0.1803 -0.1780 -0.1780 0.4739 0.4739 0.5037 0.5037 1.0543 1.0543 1.0764 1.0764 1.9915 1.9915 1.9946 1.9946 2.7535 2.7535 2.7600 2.7600 3.5615 3.5615 3.5650 3.5650 4.7474 4.7474 4.8101 4.8101 5.0931 5.0931 5.1913 5.1913 5.4419 5.4419 5.5817 5.5817 6.3613 6.3613 6.4170 6.4170 7.8185 7.8185 7.8614 7.8614 16.5934 16.5934 16.6040 16.6040 17.1798 17.1798 17.1830 17.1830 k = 0.5000 0.5572 0.4937 ( 2864 PWs) bands (ev): -16.1015 -16.1015 -16.1004 -16.1004 -15.9158 -15.9158 -15.9102 -15.9102 -0.2028 -0.2028 -0.2011 -0.2011 0.4731 0.4731 0.5013 0.5013 1.0936 1.0936 1.1148 1.1148 2.0031 2.0031 2.0076 2.0076 2.7479 2.7479 2.7550 2.7550 3.5321 3.5321 3.5364 3.5364 4.7416 4.7416 4.8106 4.8106 5.0942 5.0942 5.1873 5.1873 5.4463 5.4463 5.5843 5.5843 6.3759 6.3759 6.4377 6.4377 7.8126 7.8126 7.8589 7.8589 16.5464 16.5464 16.5574 16.5574 17.1094 17.1094 17.1128 17.1128 k = 0.5000 0.5429 0.4937 ( 2866 PWs) bands (ev): -16.1055 -16.1055 -16.1044 -16.1044 -15.9136 -15.9136 -15.9078 -15.9078 -0.2258 -0.2258 -0.2248 -0.2248 0.4731 0.4731 0.4997 0.4997 1.1340 1.1340 1.1541 1.1541 2.0164 2.0164 2.0224 2.0224 2.7417 2.7417 2.7494 2.7494 3.5005 3.5005 3.5057 3.5057 4.7356 4.7356 4.8104 4.8104 5.0950 5.0950 5.1824 5.1824 5.4516 5.4516 5.5870 5.5870 6.3924 6.3924 6.4603 6.4603 7.8062 7.8062 7.8560 7.8560 16.4965 16.4965 16.5079 16.5079 17.0383 17.0383 17.0418 17.0418 k = 0.5000 0.5286 0.4937 ( 2866 PWs) bands (ev): -16.1098 -16.1098 -16.1087 -16.1087 -15.9113 -15.9113 -15.9054 -15.9054 -0.2494 -0.2494 -0.2491 -0.2491 0.4738 0.4738 0.4986 0.4986 1.1752 1.1752 1.1943 1.1943 2.0311 2.0311 2.0387 2.0387 2.7349 2.7349 2.7433 2.7433 3.4672 3.4672 3.4732 3.4732 4.7291 4.7291 4.8096 4.8096 5.0954 5.0954 5.1766 5.1766 5.4577 5.4577 5.5896 5.5896 6.4108 6.4108 6.4848 6.4848 7.7993 7.7993 7.8527 7.8527 16.4444 16.4444 16.4561 16.4561 16.9668 16.9668 16.9704 16.9704 k = 0.5000 0.5144 0.4937 ( 2862 PWs) bands (ev): -16.1144 -16.1144 -16.1132 -16.1132 -15.9089 -15.9089 -15.9028 -15.9028 -0.2737 -0.2737 -0.2733 -0.2733 0.4750 0.4750 0.4982 0.4982 1.2173 1.2173 1.2353 1.2353 2.0473 2.0473 2.0566 2.0566 2.7277 2.7277 2.7368 2.7368 3.4322 3.4322 3.4389 3.4389 4.7222 4.7222 4.8079 4.8079 5.0951 5.0951 5.1697 5.1697 5.4647 5.4647 5.5925 5.5925 6.4308 6.4308 6.5109 6.5109 7.7921 7.7921 7.8492 7.8492 16.3906 16.3906 16.4027 16.4027 16.8954 16.8954 16.8990 16.8990 k = 0.5000 0.5001 0.4937 ( 2862 PWs) bands (ev): -16.1191 -16.1191 -16.1179 -16.1179 -15.9064 -15.9064 -15.9002 -15.9002 -0.2985 -0.2985 -0.2974 -0.2974 0.4768 0.4768 0.4983 0.4983 1.2603 1.2603 1.2772 1.2772 2.0648 2.0648 2.0758 2.0758 2.7201 2.7201 2.7301 2.7301 3.3957 3.3957 3.4032 3.4032 4.7147 4.7147 4.8052 4.8052 5.0939 5.0939 5.1616 5.1616 5.4725 5.4725 5.5956 5.5956 6.4523 6.4523 6.5384 6.5384 7.7844 7.7844 7.8454 7.8454 16.3358 16.3358 16.3481 16.3481 16.8242 16.8242 16.8278 16.8278 k = 0.5000 0.4858 0.4937 ( 2860 PWs) bands (ev): -16.1240 -16.1240 -16.1227 -16.1227 -15.9039 -15.9039 -15.8976 -15.8976 -0.3235 -0.3235 -0.3218 -0.3218 0.4791 0.4791 0.4989 0.4989 1.3040 1.3040 1.3199 1.3199 2.0835 2.0835 2.0964 2.0964 2.7121 2.7121 2.7231 2.7231 3.3580 3.3580 3.3662 3.3662 4.7066 4.7066 4.8016 4.8016 5.0918 5.0918 5.1524 5.1524 5.4812 5.4812 5.5991 5.5991 6.4751 6.4751 6.5673 6.5673 7.7764 7.7764 7.8414 7.8414 16.2803 16.2803 16.2927 16.2927 16.7533 16.7533 16.7570 16.7570 k = 0.5000 0.4715 0.4937 ( 2862 PWs) bands (ev): -16.1290 -16.1290 -16.1278 -16.1278 -15.9013 -15.9013 -15.8950 -15.8950 -0.3486 -0.3486 -0.3462 -0.3462 0.4819 0.4819 0.5001 0.5001 1.3485 1.3485 1.3633 1.3633 2.1032 2.1032 2.1180 2.1180 2.7040 2.7040 2.7161 2.7161 3.3192 3.3192 3.3281 3.3281 4.6979 4.6979 4.7970 4.7970 5.0886 5.0886 5.1420 5.1420 5.4907 5.4907 5.6031 5.6031 6.4991 6.4991 6.5973 6.5973 7.7681 7.7681 7.8371 7.8371 16.2244 16.2244 16.2369 16.2369 16.6829 16.6829 16.6868 16.6868 k = 0.5000 0.4572 0.4937 ( 2862 PWs) bands (ev): -16.1342 -16.1342 -16.1330 -16.1330 -15.8987 -15.8987 -15.8923 -15.8923 -0.3737 -0.3737 -0.3707 -0.3707 0.4851 0.4851 0.5017 0.5017 1.3938 1.3938 1.4074 1.4074 2.1238 2.1238 2.1407 2.1407 2.6958 2.6958 2.7091 2.7091 3.2795 3.2795 3.2890 3.2890 4.6885 4.6885 4.7913 4.7913 5.0843 5.0843 5.1305 5.1305 5.5009 5.5009 5.6077 5.6077 6.5239 6.5239 6.6282 6.6282 7.7595 7.7595 7.8328 7.8328 16.1684 16.1684 16.1810 16.1810 16.6131 16.6131 16.6171 16.6171 k = 0.5000 0.4429 0.4937 ( 2862 PWs) bands (ev): -16.1394 -16.1394 -16.1383 -16.1383 -15.8961 -15.8961 -15.8896 -15.8896 -0.3987 -0.3987 -0.3951 -0.3951 0.4889 0.4889 0.5039 0.5039 1.4397 1.4397 1.4522 1.4522 2.1451 2.1451 2.1643 2.1643 2.6876 2.6876 2.7023 2.7023 3.2391 3.2391 3.2493 3.2493 4.6785 4.6785 4.7846 4.7846 5.0786 5.0786 5.1178 5.1178 5.5119 5.5119 5.6129 5.6129 6.5494 6.5494 6.6598 6.6598 7.7508 7.7508 7.8285 7.8285 16.1126 16.1126 16.1251 16.1251 16.5439 16.5439 16.5482 16.5482 k = 0.5000 0.4286 0.4937 ( 2858 PWs) bands (ev): -16.1448 -16.1448 -16.1437 -16.1437 -15.8935 -15.8935 -15.8870 -15.8870 -0.4236 -0.4236 -0.4194 -0.4194 0.4931 0.4931 0.5066 0.5066 1.4862 1.4862 1.4977 1.4977 2.1668 2.1668 2.1884 2.1884 2.6797 2.6797 2.6958 2.6958 3.1983 3.1983 3.2090 3.2090 4.6678 4.6678 4.7770 4.7770 5.0718 5.0718 5.1042 5.1042 5.5234 5.5234 5.6187 5.6187 6.5754 6.5754 6.6918 6.6918 7.7420 7.7420 7.8242 7.8242 16.0571 16.0571 16.0697 16.0697 16.4754 16.4754 16.4800 16.4800 k = 0.5000 0.4143 0.4937 ( 2856 PWs) bands (ev): -16.1502 -16.1502 -16.1491 -16.1491 -15.8909 -15.8909 -15.8843 -15.8843 -0.4483 -0.4483 -0.4435 -0.4435 0.4977 0.4977 0.5097 0.5097 1.5333 1.5333 1.5437 1.5437 2.1888 2.1888 2.2129 2.2129 2.6721 2.6721 2.6898 2.6898 3.1571 3.1571 3.1685 3.1685 4.6565 4.6565 4.7684 4.7684 5.0635 5.0635 5.0895 5.0895 5.5354 5.5354 5.6252 5.6252 6.6015 6.6015 6.7239 6.7239 7.7332 7.7332 7.8202 7.8202 16.0023 16.0023 16.0147 16.0147 16.4077 16.4077 16.4126 16.4126 k = 0.5000 0.4001 0.4937 ( 2850 PWs) bands (ev): -16.1557 -16.1557 -16.1546 -16.1546 -15.8883 -15.8883 -15.8816 -15.8816 -0.4727 -0.4727 -0.4675 -0.4675 0.5029 0.5029 0.5134 0.5134 1.5810 1.5810 1.5902 1.5902 2.2107 2.2107 2.2376 2.2376 2.6650 2.6650 2.6845 2.6845 3.1160 3.1160 3.1279 3.1279 4.6445 4.6445 4.7587 4.7587 5.0540 5.0540 5.0739 5.0739 5.5478 5.5478 5.6323 5.6323 6.6275 6.6275 6.7559 6.7559 7.7246 7.7246 7.8164 7.8164 15.9482 15.9482 15.9605 15.9605 16.3409 16.3409 16.3461 16.3461 k = 0.5000 0.3858 0.4937 ( 2854 PWs) bands (ev): -16.1612 -16.1612 -16.1602 -16.1602 -15.8857 -15.8857 -15.8790 -15.8790 -0.4969 -0.4969 -0.4912 -0.4912 0.5085 0.5085 0.5176 0.5176 1.6290 1.6290 1.6371 1.6371 2.2322 2.2322 2.2619 2.2619 2.6586 2.6586 2.6800 2.6800 3.0750 3.0750 3.0876 3.0876 4.6318 4.6318 4.7481 4.7481 5.0432 5.0432 5.0574 5.0574 5.5605 5.5605 5.6399 5.6399 6.6531 6.6531 6.7874 6.7874 7.7163 7.7163 7.8131 7.8131 15.8950 15.8950 15.9071 15.9071 16.2749 16.2749 16.2805 16.2805 k = 0.5000 0.3715 0.4937 ( 2856 PWs) bands (ev): -16.1667 -16.1667 -16.1658 -16.1658 -15.8831 -15.8831 -15.8764 -15.8764 -0.5207 -0.5207 -0.5145 -0.5145 0.5146 0.5146 0.5223 0.5223 1.6773 1.6773 1.6844 1.6844 2.2529 2.2529 2.2855 2.2855 2.6531 2.6531 2.6763 2.6763 3.0346 3.0346 3.0479 3.0479 4.6184 4.6184 4.7365 4.7365 5.0311 5.0311 5.0401 5.0401 5.5735 5.5735 5.6481 5.6481 6.6781 6.6781 6.8183 6.8183 7.7085 7.7085 7.8103 7.8103 15.8428 15.8428 15.8548 15.8548 16.2100 16.2100 16.2159 16.2159 k = 0.5000 0.3572 0.4937 ( 2854 PWs) bands (ev): -16.1722 -16.1722 -16.1713 -16.1713 -15.8805 -15.8805 -15.8738 -15.8738 -0.5441 -0.5441 -0.5375 -0.5375 0.5212 0.5212 0.5275 0.5275 1.7258 1.7258 1.7318 1.7318 2.2725 2.2725 2.3080 2.3080 2.6486 2.6486 2.6736 2.6736 2.9953 2.9953 3.0092 3.0092 4.6043 4.6043 4.7240 4.7240 5.0179 5.0179 5.0221 5.0221 5.5866 5.5866 5.6568 5.6568 6.7022 6.7022 6.8481 6.8481 7.7015 7.7015 7.8083 7.8083 15.7919 15.7919 15.8036 15.8036 16.1461 16.1461 16.1524 16.1524 k = 0.5000 0.3429 0.4937 ( 2854 PWs) bands (ev): -16.1777 -16.1777 -16.1769 -16.1769 -15.8780 -15.8780 -15.8713 -15.8713 -0.5671 -0.5671 -0.5600 -0.5600 0.5283 0.5283 0.5332 0.5332 1.7744 1.7744 1.7794 1.7794 2.2907 2.2907 2.3287 2.3287 2.6453 2.6453 2.6717 2.6717 2.9575 2.9575 2.9722 2.9722 4.5896 4.5896 4.7106 4.7106 5.0035 5.0035 5.0036 5.0036 5.5998 5.5998 5.6660 5.6660 6.7252 6.7252 6.8764 6.8764 7.6955 7.6955 7.8071 7.8071 15.7422 15.7422 15.7537 15.7537 16.0833 16.0833 16.0900 16.0900 k = 0.5000 0.3286 0.4937 ( 2854 PWs) bands (ev): -16.1831 -16.1831 -16.1824 -16.1824 -15.8755 -15.8755 -15.8688 -15.8688 -0.5895 -0.5895 -0.5821 -0.5821 0.5358 0.5358 0.5395 0.5395 1.8228 1.8228 1.8268 1.8268 2.3069 2.3069 2.3472 2.3472 2.6428 2.6428 2.6702 2.6702 2.9222 2.9222 2.9379 2.9379 4.5742 4.5742 4.6963 4.6963 4.9842 4.9842 4.9882 4.9882 5.6131 5.6131 5.6755 5.6755 6.7467 6.7467 6.9031 6.9031 7.6907 7.6907 7.8070 7.8070 15.6939 15.6939 15.7053 15.7053 16.0217 16.0217 16.0288 16.0288 k = 0.5000 0.3143 0.4937 ( 2852 PWs) bands (ev): -16.1885 -16.1885 -16.1878 -16.1878 -15.8731 -15.8731 -15.8664 -15.8664 -0.6114 -0.6114 -0.6037 -0.6037 0.5439 0.5439 0.5462 0.5462 1.8710 1.8710 1.8739 1.8739 2.3210 2.3210 2.3629 2.3629 2.6407 2.6407 2.6681 2.6681 2.8907 2.8907 2.9075 2.9075 4.5582 4.5582 4.6813 4.6813 4.9645 4.9645 4.9720 4.9720 5.6263 5.6263 5.6853 5.6853 6.7666 6.7666 6.9277 6.9277 7.6874 7.6874 7.8080 7.8080 15.6472 15.6472 15.6583 15.6583 15.9614 15.9614 15.9689 15.9689 k = 0.5000 0.3000 0.4937 ( 2848 PWs) bands (ev): -16.1938 -16.1938 -16.1931 -16.1931 -15.8707 -15.8707 -15.8640 -15.8640 -0.6327 -0.6327 -0.6246 -0.6246 0.5524 0.5524 0.5535 0.5535 1.9186 1.9186 1.9205 1.9205 2.3329 2.3329 2.3755 2.3755 2.6376 2.6376 2.6641 2.6641 2.8648 2.8648 2.8828 2.8828 4.5416 4.5416 4.6656 4.6656 4.9444 4.9444 4.9550 4.9550 5.6393 5.6393 5.6952 5.6952 6.7848 6.7848 6.9500 6.9500 7.6859 7.6859 7.8103 7.8103 15.6021 15.6021 15.6130 15.6130 15.9025 15.9025 15.9104 15.9104 k = 0.5000 0.2858 0.4937 ( 2846 PWs) bands (ev): -16.1989 -16.1989 -16.1983 -16.1983 -15.8684 -15.8684 -15.8617 -15.8617 -0.6533 -0.6533 -0.6450 -0.6450 0.5612 0.5612 0.5613 0.5613 1.9654 1.9654 1.9664 1.9664 2.3423 2.3423 2.3848 2.3848 2.6316 2.6316 2.6564 2.6564 2.8466 2.8466 2.8659 2.8659 4.5245 4.5245 4.6491 4.6491 4.9238 4.9238 4.9373 4.9373 5.6522 5.6522 5.7052 5.7052 6.8009 6.8009 6.9695 6.9695 7.6862 7.6862 7.8139 7.8139 15.5587 15.5587 15.5693 15.5693 15.8451 15.8451 15.8534 15.8534 k = 0.5000 0.2715 0.4937 ( 2846 PWs) bands (ev): -16.2040 -16.2040 -16.2034 -16.2034 -15.8662 -15.8662 -15.8595 -15.8595 -0.6733 -0.6733 -0.6647 -0.6647 0.5693 0.5693 0.5706 0.5706 2.0109 2.0109 2.0111 2.0111 2.3493 2.3493 2.3908 2.3908 2.6212 2.6212 2.6438 2.6438 2.8380 2.8380 2.8582 2.8582 4.5068 4.5068 4.6320 4.6320 4.9030 4.9030 4.9189 4.9189 5.6648 5.6648 5.7152 5.7152 6.8150 6.8150 6.9862 6.9862 7.6887 7.6887 7.8188 7.8188 15.5171 15.5171 15.5275 15.5275 15.7893 15.7893 15.7980 15.7980 k = 0.5000 0.2572 0.4937 ( 2846 PWs) bands (ev): -16.2089 -16.2089 -16.2084 -16.2084 -15.8640 -15.8640 -15.8573 -15.8573 -0.6925 -0.6925 -0.6836 -0.6836 0.5778 0.5778 0.5803 0.5803 2.0543 2.0543 2.0548 2.0548 2.3541 2.3541 2.3936 2.3936 2.6061 2.6061 2.6266 2.6266 2.8395 2.8395 2.8596 2.8596 4.4886 4.4886 4.6144 4.6144 4.8819 4.8819 4.9001 4.9001 5.6771 5.6771 5.7252 5.7252 6.8269 6.8269 6.9999 6.9999 7.6933 7.6933 7.8251 7.8251 15.4774 15.4774 15.4875 15.4875 15.7352 15.7352 15.7442 15.7442 k = 0.5000 0.2429 0.4937 ( 2848 PWs) bands (ev): -16.2137 -16.2137 -16.2132 -16.2132 -15.8619 -15.8619 -15.8552 -15.8552 -0.7109 -0.7109 -0.7019 -0.7019 0.5867 0.5867 0.5903 0.5903 2.0954 2.0954 2.0965 2.0965 2.3569 2.3569 2.3936 2.3936 2.5879 2.5879 2.6066 2.6066 2.8496 2.8496 2.8685 2.8685 4.4700 4.4700 4.5963 4.5963 4.8607 4.8607 4.8809 4.8809 5.6890 5.6890 5.7350 5.7350 6.8367 6.8367 7.0106 7.0106 7.7000 7.7000 7.8327 7.8327 15.4396 15.4396 15.4495 15.4495 15.6828 15.6828 15.6922 15.6922 k = 0.5000 0.2286 0.4937 ( 2844 PWs) bands (ev): -16.2182 -16.2182 -16.2178 -16.2178 -15.8599 -15.8599 -15.8532 -15.8532 -0.7286 -0.7286 -0.7193 -0.7193 0.5958 0.5958 0.6006 0.6006 2.1336 2.1336 2.1352 2.1352 2.3576 2.3576 2.3908 2.3908 2.5692 2.5692 2.5864 2.5864 2.8661 2.8661 2.8831 2.8831 4.4510 4.4510 4.5779 4.5779 4.8395 4.8395 4.8615 4.8615 5.7006 5.7006 5.7447 5.7447 6.8445 6.8445 7.0183 7.0183 7.7089 7.7089 7.8416 7.8416 15.4038 15.4038 15.4135 15.4135 15.6324 15.6324 15.6422 15.6422 k = 0.5000 0.2143 0.4937 ( 2842 PWs) bands (ev): -16.2226 -16.2226 -16.2223 -16.2223 -15.8580 -15.8580 -15.8513 -15.8513 -0.7453 -0.7453 -0.7358 -0.7358 0.6052 0.6052 0.6111 0.6111 2.1681 2.1681 2.1699 2.1699 2.3563 2.3563 2.3854 2.3854 2.5526 2.5526 2.5684 2.5684 2.8872 2.8872 2.9016 2.9016 4.4318 4.4318 4.5592 4.5592 4.8183 4.8183 4.8419 4.8419 5.7116 5.7116 5.7540 5.7540 6.8502 6.8502 7.0233 7.0233 7.7195 7.7195 7.8516 7.8516 15.3701 15.3701 15.3796 15.3796 15.5840 15.5840 15.5941 15.5941 k = 0.5000 0.2000 0.4937 ( 2838 PWs) bands (ev): -16.2268 -16.2268 -16.2265 -16.2265 -15.8562 -15.8562 -15.8495 -15.8495 -0.7612 -0.7612 -0.7515 -0.7515 0.6147 0.6147 0.6217 0.6217 2.1976 2.1976 2.1995 2.1995 2.3527 2.3527 2.3775 2.3775 2.5406 2.5406 2.5550 2.5550 2.9113 2.9113 2.9228 2.9228 4.4124 4.4124 4.5405 4.5405 4.7973 4.7973 4.8225 4.8225 5.7222 5.7222 5.7631 5.7631 6.8542 6.8542 7.0258 7.0258 7.7317 7.7317 7.8624 7.8624 15.3386 15.3386 15.3479 15.3479 15.5378 15.5378 15.5482 15.5482 k = 0.5000 0.1857 0.4937 ( 2834 PWs) bands (ev): -16.2308 -16.2308 -16.2305 -16.2305 -15.8544 -15.8544 -15.8478 -15.8478 -0.7761 -0.7761 -0.7663 -0.7663 0.6243 0.6243 0.6324 0.6324 2.2204 2.2204 2.2229 2.2229 2.3467 2.3467 2.3680 2.3680 2.5347 2.5347 2.5483 2.5483 2.9372 2.9372 2.9457 2.9457 4.3930 4.3930 4.5218 4.5218 4.7766 4.7766 4.8032 4.8032 5.7322 5.7322 5.7717 5.7717 6.8566 6.8566 7.0262 7.0262 7.7450 7.7450 7.8739 7.8739 15.3092 15.3092 15.3183 15.3183 15.4938 15.4938 15.5045 15.5045 k = 0.5000 0.1715 0.4937 ( 2832 PWs) bands (ev): -16.2345 -16.2345 -16.2343 -16.2343 -15.8528 -15.8528 -15.8462 -15.8462 -0.7901 -0.7901 -0.7801 -0.7801 0.6339 0.6339 0.6429 0.6429 2.2348 2.2348 2.2389 2.2389 2.3388 2.3388 2.3585 2.3585 2.5357 2.5357 2.5494 2.5494 2.9642 2.9642 2.9695 2.9695 4.3736 4.3736 4.5033 4.5033 4.7563 4.7563 4.7843 4.7843 5.7416 5.7416 5.7799 5.7799 6.8575 6.8575 7.0247 7.0247 7.7592 7.7592 7.8859 7.8859 15.2821 15.2821 15.2911 15.2911 15.4522 15.4522 15.4632 15.4632 k = 0.5000 0.1572 0.4937 ( 2838 PWs) bands (ev): -16.2380 -16.2380 -16.2378 -16.2378 -15.8514 -15.8514 -15.8447 -15.8447 -0.8032 -0.8032 -0.7930 -0.7930 0.6433 0.6433 0.6534 0.6534 2.2395 2.2395 2.2469 2.2469 2.3303 2.3303 2.3511 2.3511 2.5432 2.5432 2.5579 2.5579 2.9916 2.9916 2.9936 2.9936 4.3544 4.3544 4.4851 4.4851 4.7365 4.7365 4.7658 4.7658 5.7504 5.7504 5.7876 5.7876 6.8572 6.8572 7.0218 7.0218 7.7737 7.7737 7.8980 7.8980 15.2574 15.2574 15.2661 15.2661 15.4131 15.4131 15.4244 15.4244 k = 0.5000 0.1429 0.4937 ( 2840 PWs) bands (ev): -16.2412 -16.2412 -16.2410 -16.2410 -15.8500 -15.8500 -15.8434 -15.8434 -0.8151 -0.8151 -0.8049 -0.8049 0.6525 0.6525 0.6635 0.6635 2.2352 2.2352 2.2466 2.2466 2.3232 2.3232 2.3466 2.3466 2.5559 2.5559 2.5724 2.5724 3.0176 3.0176 3.0188 3.0188 4.3356 4.3356 4.4674 4.4674 4.7175 4.7175 4.7480 4.7480 5.7585 5.7585 5.7948 5.7948 6.8559 6.8559 7.0179 7.0179 7.7883 7.7883 7.9101 7.9101 15.2350 15.2350 15.2435 15.2435 15.3766 15.3766 15.3882 15.3882 k = 0.5000 0.1286 0.4937 ( 2842 PWs) bands (ev): -16.2441 -16.2441 -16.2440 -16.2440 -15.8487 -15.8487 -15.8421 -15.8421 -0.8261 -0.8261 -0.8157 -0.8157 0.6613 0.6613 0.6732 0.6732 2.2245 2.2245 2.2395 2.2395 2.3184 2.3184 2.3444 2.3444 2.5722 2.5722 2.5907 2.5907 3.0408 3.0408 3.0453 3.0453 4.3174 4.3174 4.4505 4.4505 4.6993 4.6993 4.7311 4.7311 5.7660 5.7660 5.8014 5.8014 6.8540 6.8540 7.0132 7.0132 7.8025 7.8025 7.9218 7.9218 15.2150 15.2150 15.2233 15.2233 15.3429 15.3429 15.3547 15.3547 k = 0.5000 0.1143 0.4937 ( 2846 PWs) bands (ev): -16.2468 -16.2468 -16.2467 -16.2467 -15.8476 -15.8476 -15.8410 -15.8410 -0.8359 -0.8359 -0.8255 -0.8255 0.6696 0.6696 0.6824 0.6824 2.2103 2.2103 2.2280 2.2280 2.3155 2.3155 2.3431 2.3431 2.5904 2.5904 2.6108 2.6108 3.0631 3.0631 3.0706 3.0706 4.3000 4.3000 4.4345 4.4345 4.6823 4.6823 4.7153 4.7153 5.7727 5.7727 5.8074 5.8074 6.8515 6.8515 7.0082 7.0082 7.8162 7.8162 7.9331 7.9331 15.1974 15.1974 15.2055 15.2055 15.3119 15.3119 15.3240 15.3240 k = 0.5000 0.1000 0.4937 ( 2842 PWs) bands (ev): -16.2492 -16.2492 -16.2491 -16.2491 -15.8466 -15.8466 -15.8400 -15.8400 -0.8446 -0.8446 -0.8342 -0.8342 0.6774 0.6774 0.6909 0.6909 2.1951 2.1951 2.2145 2.2145 2.3136 2.3136 2.3423 2.3423 2.6090 2.6090 2.6312 2.6312 3.0838 3.0838 3.0944 3.0944 4.2838 4.2838 4.4197 4.4197 4.6666 4.6666 4.7008 4.7008 5.7787 5.7787 5.8128 5.8128 6.8489 6.8489 7.0031 7.0031 7.8289 7.8289 7.9436 7.9436 15.1823 15.1823 15.1901 15.1901 15.2838 15.2838 15.2962 15.2962 k = 0.5000 0.0857 0.4937 ( 2848 PWs) bands (ev): -16.2513 -16.2513 -16.2512 -16.2512 -15.8457 -15.8457 -15.8391 -15.8391 -0.8523 -0.8523 -0.8417 -0.8417 0.6843 0.6843 0.6986 0.6986 2.1802 2.1802 2.2009 2.2009 2.3122 2.3122 2.3413 2.3413 2.6269 2.6269 2.6507 2.6507 3.1028 3.1028 3.1162 3.1162 4.2688 4.2688 4.4063 4.4063 4.6525 4.6525 4.6876 4.6876 5.7840 5.7840 5.8175 5.8175 6.8461 6.8461 6.9982 6.9982 7.8404 7.8404 7.9531 7.9531 15.1696 15.1696 15.1772 15.1772 15.2588 15.2588 15.2715 15.2715 k = 0.5000 0.0714 0.4937 ( 2846 PWs) bands (ev): -16.2530 -16.2530 -16.2530 -16.2530 -15.8449 -15.8449 -15.8384 -15.8384 -0.8587 -0.8587 -0.8481 -0.8481 0.6905 0.6905 0.7054 0.7054 2.1665 2.1665 2.1882 2.1882 2.3110 2.3110 2.3404 2.3404 2.6432 2.6432 2.6684 2.6684 3.1195 3.1195 3.1355 3.1355 4.2555 4.2555 4.3945 4.3945 4.6401 4.6401 4.6762 4.6762 5.7885 5.7885 5.8215 5.8215 6.8435 6.8435 6.9937 6.9937 7.8505 7.8505 7.9615 7.9615 15.1595 15.1595 15.1667 15.1667 15.2369 15.2369 15.2500 15.2500 k = 0.5000 0.0572 0.4937 ( 2844 PWs) bands (ev): -16.2545 -16.2545 -16.2545 -16.2545 -15.8443 -15.8443 -15.8377 -15.8377 -0.8641 -0.8641 -0.8534 -0.8534 0.6958 0.6958 0.7112 0.7112 2.1547 2.1547 2.1771 2.1771 2.3100 2.3100 2.3395 2.3395 2.6573 2.6573 2.6836 2.6836 3.1337 3.1337 3.1520 3.1520 4.2442 4.2442 4.3845 4.3845 4.6296 4.6296 4.6666 4.6666 5.7922 5.7922 5.8249 5.8249 6.8411 6.8411 6.9897 6.9897 7.8590 7.8590 7.9686 7.9686 15.1517 15.1517 15.1585 15.1585 15.2183 15.2183 15.2319 15.2319 k = 0.5000 0.0429 0.4937 ( 2840 PWs) bands (ev): -16.2556 -16.2556 -16.2556 -16.2556 -15.8438 -15.8438 -15.8373 -15.8373 -0.8682 -0.8682 -0.8575 -0.8575 0.7000 0.7000 0.7159 0.7159 2.1451 2.1451 2.1681 2.1681 2.3092 2.3092 2.3388 2.3388 2.6686 2.6686 2.6959 2.6959 3.1451 3.1451 3.1652 3.1652 4.2350 4.2350 4.3765 4.3765 4.6213 4.6213 4.6589 4.6589 5.7951 5.7951 5.8275 5.8275 6.8391 6.8391 6.9865 6.9865 7.8658 7.8658 7.9742 7.9742 15.1462 15.1462 15.1526 15.1526 15.2033 15.2033 15.2172 15.2172 k = 0.5000 0.0286 0.4937 ( 2836 PWs) bands (ev): -16.2565 -16.2565 -16.2564 -16.2564 -15.8435 -15.8435 -15.8369 -15.8369 -0.8711 -0.8711 -0.8604 -0.8604 0.7031 0.7031 0.7192 0.7192 2.1381 2.1381 2.1615 2.1615 2.3086 2.3086 2.3382 2.3382 2.6770 2.6770 2.7049 2.7049 3.1534 3.1534 3.1750 3.1750 4.2282 4.2282 4.3707 4.3707 4.6152 4.6152 4.6534 4.6534 5.7971 5.7971 5.8294 5.8294 6.8377 6.8377 6.9842 6.9842 7.8707 7.8707 7.9783 7.9783 15.1428 15.1428 15.1487 15.1487 15.1919 15.1919 15.2064 15.2064 k = 0.5000 0.0143 0.4937 ( 2842 PWs) bands (ev): -16.2570 -16.2570 -16.2569 -16.2569 -15.8433 -15.8433 -15.8367 -15.8367 -0.8730 -0.8730 -0.8622 -0.8622 0.7049 0.7049 0.7213 0.7213 2.1339 2.1339 2.1575 2.1575 2.3082 2.3082 2.3378 2.3378 2.6820 2.6820 2.7104 2.7104 3.1585 3.1585 3.1809 3.1809 4.2240 4.2240 4.3671 4.3671 4.6114 4.6114 4.6500 4.6500 5.7984 5.7984 5.8305 5.8305 6.8367 6.8367 6.9827 6.9827 7.8737 7.8737 7.9808 7.9808 15.1410 15.1410 15.1465 15.1465 15.1849 15.1849 15.1997 15.1997 k = 0.5000-0.0000 0.4937 ( 2844 PWs) bands (ev): -16.2571 -16.2571 -16.2571 -16.2571 -15.8432 -15.8432 -15.8366 -15.8366 -0.8736 -0.8736 -0.8628 -0.8628 0.7056 0.7056 0.7220 0.7220 2.1324 2.1324 2.1561 2.1561 2.3081 2.3081 2.3376 2.3376 2.6838 2.6838 2.7122 2.7122 3.1602 3.1602 3.1829 3.1829 4.2226 4.2226 4.3658 4.3658 4.6102 4.6102 4.6488 4.6488 5.7988 5.7988 5.8309 5.8309 6.8364 6.8364 6.9821 6.9821 7.8747 7.8747 7.9816 7.9816 15.1405 15.1405 15.1458 15.1458 15.1824 15.1824 15.1975 15.1975 k = 0.5000-0.0000 0.4937 ( 2844 PWs) bands (ev): -16.2571 -16.2571 -16.2571 -16.2571 -15.8432 -15.8432 -15.8366 -15.8366 -0.8736 -0.8736 -0.8628 -0.8628 0.7056 0.7056 0.7220 0.7220 2.1324 2.1324 2.1561 2.1561 2.3081 2.3081 2.3376 2.3376 2.6838 2.6838 2.7122 2.7122 3.1602 3.1602 3.1829 3.1829 4.2226 4.2226 4.3658 4.3658 4.6102 4.6102 4.6488 4.6488 5.7988 5.7988 5.8309 5.8309 6.8364 6.8364 6.9821 6.9821 7.8747 7.8747 7.9816 7.9816 15.1405 15.1405 15.1458 15.1458 15.1824 15.1824 15.1975 15.1975 k = 0.5000-0.0000 0.4792 ( 2844 PWs) bands (ev): -16.2571 -16.2571 -16.2570 -16.2570 -15.8433 -15.8433 -15.8367 -15.8367 -0.8724 -0.8724 -0.8617 -0.8617 0.7059 0.7059 0.7223 0.7223 2.1277 2.1277 2.1496 2.1496 2.3109 2.3109 2.3382 2.3382 2.6851 2.6851 2.7132 2.7132 3.1581 3.1581 3.1808 3.1808 4.2251 4.2251 4.3682 4.3682 4.6118 4.6118 4.6504 4.6504 5.7984 5.7984 5.8305 5.8305 6.8368 6.8368 6.9826 6.9826 7.8745 7.8745 7.9815 7.9815 15.0724 15.0724 15.0809 15.0809 15.2512 15.2512 15.2632 15.2632 k = 0.5000-0.0000 0.4646 ( 2842 PWs) bands (ev): -16.2569 -16.2569 -16.2569 -16.2569 -15.8435 -15.8435 -15.8369 -15.8369 -0.8690 -0.8690 -0.8583 -0.8583 0.7070 0.7070 0.7234 0.7234 2.1142 2.1142 2.1319 2.1319 2.3174 2.3174 2.3391 2.3391 2.6890 2.6890 2.7161 2.7161 3.1520 3.1520 3.1748 3.1748 4.2325 4.2325 4.3752 4.3752 4.6164 4.6164 4.6549 4.6549 5.7973 5.7973 5.8296 5.8296 6.8383 6.8383 6.9842 6.9842 7.8742 7.8742 7.9812 7.9812 14.9880 14.9880 14.9965 14.9965 15.3378 15.3378 15.3498 15.3498 k = 0.5000-0.0000 0.4501 ( 2844 PWs) bands (ev): -16.2567 -16.2567 -16.2566 -16.2566 -15.8438 -15.8438 -15.8373 -15.8373 -0.8633 -0.8633 -0.8526 -0.8526 0.7088 0.7088 0.7252 0.7252 2.0935 2.0935 2.1064 2.1064 2.3241 2.3241 2.3388 2.3388 2.6953 2.6953 2.7209 2.7209 3.1425 3.1425 3.1654 3.1654 4.2445 4.2445 4.3865 4.3865 4.6240 4.6240 4.6623 4.6623 5.7955 5.7955 5.8281 5.8281 6.8407 6.8407 6.9867 6.9867 7.8735 7.8735 7.9807 7.9807 14.9035 14.9035 14.9117 14.9117 15.4259 15.4259 15.4382 15.4382 k = 0.5000-0.0000 0.4356 ( 2846 PWs) bands (ev): -16.2563 -16.2563 -16.2563 -16.2563 -15.8443 -15.8443 -15.8378 -15.8378 -0.8553 -0.8553 -0.8447 -0.8447 0.7113 0.7113 0.7276 0.7276 2.0673 2.0673 2.0758 2.0758 2.3280 2.3280 2.3357 2.3357 2.7034 2.7034 2.7271 2.7271 3.1306 3.1306 3.1538 3.1538 4.2607 4.2607 4.4017 4.4017 4.6345 4.6345 4.6724 4.6724 5.7930 5.7930 5.8259 5.8259 6.8440 6.8440 6.9901 6.9901 7.8726 7.8726 7.9801 7.9801 14.8198 14.8198 14.8277 14.8277 15.5147 15.5147 15.5275 15.5275 k = 0.5000-0.0000 0.4211 ( 2846 PWs) bands (ev): -16.2558 -16.2558 -16.2558 -16.2558 -15.8449 -15.8449 -15.8385 -15.8385 -0.8450 -0.8450 -0.8345 -0.8345 0.7146 0.7146 0.7308 0.7308 2.0371 2.0371 2.0419 2.0419 2.3276 2.3276 2.3287 2.3287 2.7123 2.7123 2.7341 2.7341 3.1179 3.1179 3.1412 3.1412 4.2805 4.2805 4.4204 4.4204 4.6477 4.6477 4.6849 4.6849 5.7898 5.7898 5.8231 5.8231 6.8482 6.8482 6.9945 6.9945 7.8716 7.8716 7.9793 7.9793 14.7371 14.7371 14.7445 14.7445 15.6040 15.6040 15.6173 15.6173 k = 0.5000-0.0000 0.4066 ( 2850 PWs) bands (ev): -16.2553 -16.2553 -16.2553 -16.2553 -15.8456 -15.8456 -15.8393 -15.8393 -0.8326 -0.8326 -0.8221 -0.8221 0.7186 0.7186 0.7346 0.7346 2.0040 2.0040 2.0055 2.0055 2.3172 2.3172 2.3219 2.3219 2.7205 2.7205 2.7405 2.7405 3.1060 3.1060 3.1295 3.1295 4.3036 4.3036 4.4419 4.4419 4.6634 4.6634 4.6997 4.6997 5.7858 5.7858 5.8196 5.8196 6.8533 6.8533 6.9997 6.9997 7.8704 7.8704 7.9785 7.9785 14.6554 14.6554 14.6624 14.6624 15.6938 15.6938 15.7076 15.7076 k = 0.5000-0.0000 0.3920 ( 2844 PWs) bands (ev): -16.2546 -16.2546 -16.2546 -16.2546 -15.8464 -15.8464 -15.8402 -15.8402 -0.8178 -0.8178 -0.8074 -0.8074 0.7232 0.7232 0.7392 0.7392 1.9675 1.9675 1.9686 1.9686 2.3013 2.3013 2.3110 2.3110 2.7263 2.7263 2.7445 2.7445 3.0972 3.0972 3.1207 3.1207 4.3294 4.3294 4.4658 4.4658 4.6813 4.6813 4.7163 4.7163 5.7811 5.7811 5.8156 5.8156 6.8592 6.8592 7.0057 7.0057 7.8693 7.8693 7.9776 7.9776 14.5749 14.5749 14.5814 14.5814 15.7839 15.7839 15.7983 15.7983 k = 0.5000-0.0000 0.3775 ( 2848 PWs) bands (ev): -16.2539 -16.2539 -16.2539 -16.2539 -15.8474 -15.8474 -15.8412 -15.8412 -0.8009 -0.8009 -0.7905 -0.7905 0.7285 0.7285 0.7443 0.7443 1.9281 1.9281 1.9314 1.9314 2.2812 2.2812 2.2950 2.2950 2.7277 2.7277 2.7442 2.7442 3.0934 3.0934 3.1166 3.1166 4.3573 4.3573 4.4914 4.4914 4.7011 4.7011 4.7345 4.7345 5.7757 5.7757 5.8108 5.8108 6.8658 6.8658 7.0123 7.0123 7.8682 7.8682 7.9768 7.9768 14.4956 14.4956 14.5017 14.5017 15.8742 15.8742 15.8892 15.8892 k = 0.5000-0.0000 0.3630 ( 2846 PWs) bands (ev): -16.2531 -16.2531 -16.2531 -16.2531 -15.8484 -15.8484 -15.8424 -15.8424 -0.7818 -0.7818 -0.7715 -0.7715 0.7345 0.7345 0.7501 0.7501 1.8876 1.8876 1.8927 1.8927 2.2573 2.2573 2.2744 2.2744 2.7234 2.7234 2.7381 2.7381 3.0964 3.0964 3.1187 3.1187 4.3870 4.3870 4.5185 4.5185 4.7226 4.7226 4.7539 4.7539 5.7695 5.7695 5.8054 5.8054 6.8731 6.8731 7.0195 7.0195 7.8673 7.8673 7.9760 7.9760 14.4177 14.4177 14.4234 14.4234 15.9647 15.9647 15.9802 15.9802 k = 0.5000-0.0000 0.3485 ( 2848 PWs) bands (ev): -16.2522 -16.2522 -16.2522 -16.2522 -15.8496 -15.8496 -15.8436 -15.8436 -0.7605 -0.7605 -0.7504 -0.7504 0.7411 0.7411 0.7565 0.7565 1.8460 1.8460 1.8526 1.8526 2.2301 2.2301 2.2497 2.2497 2.7127 2.7127 2.7256 2.7256 3.1067 3.1067 3.1276 3.1276 4.4181 4.4181 4.5464 4.5464 4.7455 4.7455 4.7741 4.7741 5.7625 5.7625 5.7994 5.7994 6.8809 6.8809 7.0270 7.0270 7.8667 7.8667 7.9754 7.9754 14.3413 14.3413 14.3465 14.3465 16.0553 16.0553 16.0714 16.0714 k = 0.5000-0.0000 0.3340 ( 2846 PWs) bands (ev): -16.2512 -16.2512 -16.2512 -16.2512 -15.8508 -15.8508 -15.8450 -15.8450 -0.7371 -0.7371 -0.7271 -0.7271 0.7482 0.7482 0.7635 0.7635 1.8035 1.8035 1.8114 1.8114 2.2001 2.2001 2.2217 2.2217 2.6963 2.6963 2.7074 2.7074 3.1236 3.1236 3.1430 3.1430 4.4503 4.4503 4.5750 4.5750 4.7694 4.7694 4.7948 4.7948 5.7549 5.7549 5.7927 5.7927 6.8892 6.8892 7.0348 7.0348 7.8665 7.8665 7.9750 7.9750 14.2664 14.2664 14.2713 14.2713 16.1458 16.1458 16.1625 16.1625 k = 0.5000-0.0000 0.3194 ( 2846 PWs) bands (ev): -16.2502 -16.2502 -16.2502 -16.2502 -15.8521 -15.8521 -15.8465 -15.8465 -0.7117 -0.7117 -0.7018 -0.7018 0.7559 0.7559 0.7709 0.7709 1.7600 1.7600 1.7689 1.7689 2.1680 2.1680 2.1908 2.1908 2.6749 2.6749 2.6846 2.6846 3.1460 3.1460 3.1639 3.1639 4.4832 4.4832 4.6038 4.6038 4.7941 4.7941 4.8158 4.8158 5.7466 5.7466 5.7855 5.7855 6.8979 6.8979 7.0426 7.0426 7.8667 7.8667 7.9749 7.9749 14.1933 14.1933 14.1977 14.1977 16.2362 16.2362 16.2534 16.2534 k = 0.5000-0.0000 0.3049 ( 2848 PWs) bands (ev): -16.2492 -16.2492 -16.2491 -16.2491 -15.8535 -15.8535 -15.8480 -15.8480 -0.6843 -0.6843 -0.6745 -0.6745 0.7641 0.7641 0.7788 0.7788 1.7156 1.7156 1.7253 1.7253 2.1341 2.1341 2.1577 2.1577 2.6500 2.6500 2.6585 2.6585 3.1727 3.1727 3.1890 3.1890 4.5167 4.5167 4.6325 4.6325 4.8194 4.8194 4.8367 4.8367 5.7377 5.7377 5.7777 5.7777 6.9067 6.9067 7.0503 7.0503 7.8677 7.8677 7.9752 7.9752 14.1219 14.1219 14.1260 14.1260 16.3264 16.3264 16.3441 16.3441 k = 0.5000-0.0000 0.2904 ( 2844 PWs) bands (ev): -16.2480 -16.2480 -16.2480 -16.2480 -15.8549 -15.8549 -15.8496 -15.8496 -0.6548 -0.6548 -0.6452 -0.6452 0.7728 0.7728 0.7872 0.7872 1.6701 1.6701 1.6803 1.6803 2.0993 2.0993 2.1230 2.1230 2.6226 2.6226 2.6304 2.6304 3.2022 3.2022 3.2173 3.2173 4.5505 4.5505 4.6611 4.6611 4.8449 4.8449 4.8575 4.8575 5.7282 5.7282 5.7693 5.7693 6.9157 6.9157 7.0577 7.0577 7.8694 7.8694 7.9758 7.9758 14.0525 14.0525 14.0562 14.0562 16.4161 16.4161 16.4344 16.4344 k = 0.5000-0.0000 0.2759 ( 2846 PWs) bands (ev): -16.2469 -16.2469 -16.2468 -16.2468 -15.8564 -15.8564 -15.8512 -15.8512 -0.6235 -0.6235 -0.6141 -0.6141 0.7818 0.7818 0.7959 0.7959 1.6235 1.6235 1.6341 1.6341 2.0638 2.0638 2.0873 2.0873 2.5937 2.5937 2.6010 2.6010 3.2338 3.2338 3.2477 3.2477 4.5843 4.5843 4.6891 4.6891 4.8704 4.8704 4.8777 4.8777 5.7181 5.7181 5.7604 5.7604 6.9247 6.9247 7.0646 7.0646 7.8719 7.8719 7.9769 7.9769 13.9851 13.9851 13.9885 13.9885 16.5054 16.5054 16.5241 16.5241 k = 0.5000-0.0000 0.2614 ( 2848 PWs) bands (ev): -16.2457 -16.2457 -16.2456 -16.2456 -15.8579 -15.8579 -15.8530 -15.8530 -0.5903 -0.5903 -0.5811 -0.5811 0.7912 0.7912 0.8049 0.8049 1.5758 1.5758 1.5865 1.5865 2.0282 2.0282 2.0512 2.0512 2.5642 2.5642 2.5711 2.5711 3.2666 3.2666 3.2795 3.2795 4.6179 4.6179 4.7164 4.7164 4.8959 4.8959 4.8974 4.8974 5.7075 5.7075 5.7511 5.7511 6.9336 6.9336 7.0707 7.0707 7.8754 7.8754 7.9785 7.9785 13.9199 13.9199 13.9230 13.9230 16.5939 16.5939 16.6131 16.6131 k = 0.5000-0.0000 0.2468 ( 2848 PWs) bands (ev): -16.2445 -16.2445 -16.2444 -16.2444 -15.8594 -15.8594 -15.8547 -15.8547 -0.5554 -0.5554 -0.5464 -0.5464 0.8008 0.8008 0.8142 0.8142 1.5268 1.5268 1.5375 1.5375 1.9931 1.9931 2.0152 2.0152 2.5345 2.5345 2.5412 2.5412 3.3000 3.3000 3.3119 3.3119 4.6513 4.6513 4.7429 4.7429 4.9162 4.9162 4.9210 4.9210 5.6966 5.6966 5.7414 5.7414 6.9422 6.9422 7.0761 7.0761 7.8799 7.8799 7.9806 7.9806 13.8570 13.8570 13.8598 13.8598 16.6816 16.6816 16.7011 16.7011 k = 0.5000-0.0000 0.2323 ( 2850 PWs) bands (ev): -16.2432 -16.2432 -16.2431 -16.2431 -15.8610 -15.8610 -15.8564 -15.8564 -0.5188 -0.5188 -0.5099 -0.5099 0.8106 0.8106 0.8235 0.8235 1.4767 1.4767 1.4872 1.4872 1.9588 1.9588 1.9797 1.9797 2.5050 2.5050 2.5117 2.5117 3.3336 3.3336 3.3447 3.3447 4.6841 4.6841 4.7683 4.7683 4.9342 4.9342 4.9456 4.9456 5.6855 5.6855 5.7314 5.7314 6.9505 6.9505 7.0805 7.0805 7.8854 7.8854 7.9832 7.9832 13.7967 13.7967 13.7991 13.7991 16.7682 16.7682 16.7880 16.7880 k = 0.5000-0.0000 0.2178 ( 2848 PWs) bands (ev): -16.2420 -16.2420 -16.2419 -16.2419 -15.8625 -15.8625 -15.8582 -15.8582 -0.4806 -0.4806 -0.4720 -0.4720 0.8204 0.8204 0.8329 0.8329 1.4255 1.4255 1.4357 1.4357 1.9256 1.9256 1.9452 1.9452 2.4763 2.4763 2.4830 2.4830 3.3669 3.3669 3.3772 3.3772 4.7162 4.7162 4.7925 4.7925 4.9513 4.9513 4.9696 4.9696 5.6741 5.6741 5.7211 5.7211 6.9584 6.9584 7.0839 7.0839 7.8920 7.8920 7.9863 7.9863 13.7389 13.7389 13.7411 13.7411 16.8534 16.8534 16.8735 16.8735 k = 0.5000-0.0000 0.2033 ( 2846 PWs) bands (ev): -16.2408 -16.2408 -16.2407 -16.2407 -15.8640 -15.8640 -15.8599 -15.8599 -0.4410 -0.4410 -0.4326 -0.4326 0.8302 0.8302 0.8421 0.8421 1.3734 1.3734 1.3831 1.3831 1.8939 1.8939 1.9120 1.9120 2.4485 2.4485 2.4552 2.4552 3.3997 3.3997 3.4092 3.4092 4.7474 4.7474 4.8154 4.8154 4.9674 4.9674 4.9928 4.9928 5.6627 5.6627 5.7106 5.7106 6.9659 6.9659 7.0862 7.0862 7.8996 7.8996 7.9899 7.9899 13.6839 13.6839 13.6858 13.6858 16.9371 16.9371 16.9574 16.9574 k = 0.5000-0.0000 0.1888 ( 2852 PWs) bands (ev): -16.2396 -16.2396 -16.2395 -16.2395 -15.8654 -15.8654 -15.8616 -15.8616 -0.4000 -0.4000 -0.3919 -0.3919 0.8396 0.8396 0.8511 0.8511 1.3206 1.3206 1.3298 1.3298 1.8638 1.8638 1.8803 1.8803 2.4218 2.4218 2.4284 2.4284 3.4315 3.4315 3.4403 3.4403 4.7775 4.7775 4.8368 4.8368 4.9826 4.9826 5.0149 5.0149 5.6514 5.6514 5.6999 5.6999 6.9728 6.9728 7.0872 7.0872 7.9080 7.9080 7.9937 7.9937 13.6318 13.6318 13.6335 13.6335 17.0189 17.0189 17.0392 17.0392 k = 0.5000-0.0000 0.1742 ( 2854 PWs) bands (ev): -16.2385 -16.2385 -16.2383 -16.2383 -15.8669 -15.8669 -15.8633 -15.8633 -0.3580 -0.3580 -0.3501 -0.3501 0.8486 0.8486 0.8595 0.8595 1.2674 1.2674 1.2761 1.2761 1.8356 1.8356 1.8505 1.8505 2.3964 2.3964 2.4030 2.4030 3.4622 3.4622 3.4703 3.4703 4.8063 4.8063 4.8568 4.8568 4.9968 4.9968 5.0359 5.0359 5.6404 5.6404 5.6893 5.6893 6.9793 6.9793 7.0872 7.0872 7.9172 7.9172 7.9979 7.9979 13.5828 13.5828 13.5843 13.5843 17.0984 17.0984 17.1186 17.1186 k = 0.5000-0.0000 0.1597 ( 2852 PWs) bands (ev): -16.2373 -16.2373 -16.2372 -16.2372 -15.8682 -15.8682 -15.8649 -15.8649 -0.3150 -0.3150 -0.3073 -0.3073 0.8567 0.8567 0.8670 0.8670 1.2145 1.2145 1.2226 1.2226 1.8093 1.8093 1.8227 1.8227 2.3726 2.3726 2.3791 2.3791 3.4914 3.4914 3.4989 3.4989 4.8335 4.8335 4.8752 4.8752 5.0103 5.0103 5.0556 5.0556 5.6299 5.6299 5.6787 5.6787 6.9852 6.9852 7.0862 7.0862 7.9270 7.9270 8.0023 8.0023 13.5370 13.5370 13.5383 13.5383 17.1753 17.1753 17.1952 17.1952 k = 0.5000-0.0000 0.1452 ( 2852 PWs) bands (ev): -16.2363 -16.2363 -16.2361 -16.2361 -15.8695 -15.8695 -15.8664 -15.8664 -0.2713 -0.2713 -0.2639 -0.2639 0.8635 0.8635 0.8732 0.8732 1.1626 1.1626 1.1699 1.1699 1.7851 1.7851 1.7969 1.7969 2.3504 2.3504 2.3567 2.3567 3.5191 3.5191 3.5259 3.5259 4.8589 4.8589 4.8920 4.8920 5.0231 5.0231 5.0737 5.0737 5.6199 5.6199 5.6683 5.6683 6.9907 6.9907 7.0841 7.0841 7.9372 7.9372 8.0066 8.0066 13.4946 13.4946 13.4957 13.4957 17.2490 17.2490 17.2685 17.2685 k = 0.5000-0.0000 0.1307 ( 2846 PWs) bands (ev): -16.2353 -16.2353 -16.2351 -16.2351 -15.8706 -15.8706 -15.8679 -15.8679 -0.2272 -0.2272 -0.2202 -0.2202 0.8681 0.8681 0.8772 0.8772 1.1127 1.1127 1.1195 1.1195 1.7631 1.7631 1.7734 1.7734 2.3299 2.3299 2.3360 2.3360 3.5449 3.5449 3.5510 3.5510 4.8822 4.8822 4.9072 4.9072 5.0353 5.0353 5.0899 5.0899 5.6109 5.6109 5.6581 5.6581 6.9959 6.9959 7.0812 7.0812 7.9477 7.9477 8.0109 8.0109 13.4557 13.4557 13.4566 13.4566 17.3191 17.3191 17.3379 17.3379 k = 0.5000-0.0000 0.1162 ( 2846 PWs) bands (ev): -16.2343 -16.2343 -16.2342 -16.2342 -15.8717 -15.8717 -15.8692 -15.8692 -0.1832 -0.1832 -0.1765 -0.1765 0.8691 0.8691 0.8776 0.8776 1.0669 1.0669 1.0730 1.0730 1.7432 1.7432 1.7521 1.7521 2.3114 2.3114 2.3171 2.3171 3.5686 3.5686 3.5741 3.5741 4.9032 4.9032 4.9209 4.9209 5.0472 5.0472 5.1041 5.1041 5.6029 5.6029 5.6482 5.6482 7.0007 7.0007 7.0775 7.0775 7.9581 7.9581 8.0149 8.0149 13.4205 13.4205 13.4212 13.4212 17.3849 17.3849 17.4028 17.4028 k = 0.5000-0.0000 0.1016 ( 2844 PWs) bands (ev): -16.2335 -16.2335 -16.2334 -16.2334 -15.8727 -15.8727 -15.8705 -15.8705 -0.1398 -0.1398 -0.1335 -0.1335 0.8641 0.8641 0.8718 0.8718 1.0280 1.0280 1.0334 1.0334 1.7255 1.7255 1.7331 1.7331 2.2948 2.2948 2.3000 2.3000 3.5901 3.5901 3.5949 3.5949 4.9215 4.9215 4.9330 4.9330 5.0588 5.0588 5.1161 5.1161 5.5960 5.5960 5.6386 5.6386 7.0052 7.0052 7.0732 7.0732 7.9683 7.9683 8.0185 8.0185 13.3890 13.3890 13.3897 13.3897 17.4459 17.4459 17.4625 17.4625 k = 0.5000-0.0000 0.0871 ( 2846 PWs) bands (ev): -16.2327 -16.2327 -16.2326 -16.2326 -15.8735 -15.8735 -15.8716 -15.8716 -0.0977 -0.0977 -0.0919 -0.0919 0.8502 0.8502 0.8571 0.8571 0.9997 0.9997 1.0044 1.0044 1.7101 1.7101 1.7165 1.7165 2.2803 2.2803 2.2850 2.2850 3.6092 3.6092 3.6133 3.6133 4.9371 4.9371 4.9435 4.9435 5.0704 5.0704 5.1256 5.1256 5.5905 5.5905 5.6295 5.6295 7.0096 7.0096 7.0685 7.0685 7.9782 7.9782 8.0214 8.0214 13.3615 13.3615 13.3620 13.3620 17.5012 17.5012 17.5164 17.5164 k = 0.5000-0.0000 0.0726 ( 2850 PWs) bands (ev): -16.2321 -16.2321 -16.2320 -16.2320 -15.8742 -15.8742 -15.8726 -15.8726 -0.0578 -0.0578 -0.0525 -0.0525 0.8271 0.8271 0.8331 0.8331 0.9830 0.9830 0.9871 0.9871 1.6970 1.6970 1.7022 1.7022 2.2679 2.2679 2.2720 2.2720 3.6257 3.6257 3.6292 3.6292 4.9497 4.9497 4.9525 4.9525 5.0818 5.0818 5.1326 5.1326 5.5864 5.5864 5.6208 5.6208 7.0140 7.0140 7.0633 7.0633 7.9874 7.9874 8.0236 8.0236 13.3380 13.3380 13.3384 13.3384 17.5501 17.5501 17.5635 17.5635 k = 0.5000-0.0000 0.0581 ( 2852 PWs) bands (ev): -16.2315 -16.2315 -16.2315 -16.2315 -15.8747 -15.8747 -15.8735 -15.8735 -0.0212 -0.0212 -0.0167 -0.0167 0.7989 0.7989 0.8039 0.8039 0.9752 0.9752 0.9786 0.9786 1.6863 1.6863 1.6904 1.6904 2.2578 2.2578 2.2611 2.2611 3.6395 3.6395 3.6423 3.6423 4.9595 4.9595 4.9600 4.9600 5.0930 5.0930 5.1369 5.1369 5.5839 5.5839 5.6128 5.6128 7.0183 7.0183 7.0580 7.0580 7.9959 7.9959 8.0250 8.0250 13.3187 13.3187 13.3190 13.3190 17.5919 17.5919 17.6031 17.6031 k = 0.5000-0.0000 0.0436 ( 2854 PWs) bands (ev): -16.2311 -16.2311 -16.2311 -16.2311 -15.8751 -15.8751 -15.8742 -15.8742 0.0104 0.0104 0.0141 0.0141 0.7711 0.7711 0.7750 0.7750 0.9723 0.9723 0.9749 0.9749 1.6780 1.6780 1.6810 1.6810 2.2500 2.2500 2.2526 2.2526 3.6504 3.6504 3.6525 3.6525 4.9660 4.9660 4.9667 4.9667 5.1037 5.1037 5.1387 5.1387 5.5830 5.5830 5.6055 5.6055 7.0227 7.0227 7.0526 7.0526 8.0035 8.0035 8.0253 8.0253 13.3035 13.3035 13.3037 13.3037 17.6257 17.6257 17.6344 17.6344 k = 0.5000-0.0000 0.0290 ( 2852 PWs) bands (ev): -16.2308 -16.2308 -16.2308 -16.2308 -15.8754 -15.8754 -15.8747 -15.8747 0.0353 0.0353 0.0379 0.0379 0.7481 0.7481 0.7508 0.7508 0.9716 0.9716 0.9734 0.9734 1.6722 1.6722 1.6742 1.6742 2.2445 2.2445 2.2463 2.2463 3.6584 3.6584 3.6598 3.6598 4.9704 4.9704 4.9715 4.9715 5.1136 5.1136 5.1379 5.1379 5.5836 5.5836 5.5991 5.5991 7.0272 7.0272 7.0473 7.0473 8.0100 8.0100 8.0246 8.0246 13.2927 13.2927 13.2928 13.2928 17.6510 17.6510 17.6569 17.6569 k = 0.5000-0.0000 0.0145 ( 2854 PWs) bands (ev): -16.2306 -16.2306 -16.2306 -16.2306 -15.8754 -15.8754 -15.8751 -15.8751 0.0515 0.0515 0.0529 0.0529 0.7331 0.7331 0.7346 0.7346 0.9719 0.9719 0.9728 0.9728 1.6689 1.6689 1.6699 1.6699 2.2414 2.2414 2.2423 2.2423 3.6633 3.6633 3.6640 3.6640 4.9733 4.9733 4.9740 4.9740 5.1223 5.1223 5.1347 5.1347 5.5856 5.5856 5.5934 5.5934 7.0320 7.0320 7.0420 7.0420 8.0155 8.0155 8.0228 8.0228 13.2862 13.2862 13.2862 13.2862 17.6670 17.6670 17.6700 17.6700 k = 0.5000-0.0000-0.0000 ( 2856 PWs) bands (ev): -16.2305 -16.2305 -16.2305 -16.2305 -15.8754 -15.8754 -15.8754 -15.8754 0.0576 0.0576 0.0576 0.0576 0.7284 0.7284 0.7284 0.7284 0.9723 0.9723 0.9723 0.9723 1.6681 1.6681 1.6681 1.6681 2.2406 2.2406 2.2406 2.2406 3.6652 3.6652 3.6652 3.6652 4.9745 4.9745 4.9745 4.9745 5.1294 5.1294 5.1294 5.1294 5.5889 5.5889 5.5889 5.5889 7.0369 7.0369 7.0369 7.0369 8.0197 8.0197 8.0197 8.0197 13.2840 13.2840 13.2840 13.2840 17.6734 17.6734 17.6734 17.6734 k = 0.0000 0.0000 0.4937 ( 2844 PWs) bands (ev): -16.2378 -16.2378 -16.2378 -16.2378 -15.8681 -15.8681 -15.8681 -15.8681 0.0505 0.0505 0.0505 0.0505 0.6844 0.6844 0.6844 0.6844 1.0346 1.0346 1.0346 1.0346 1.6376 1.6376 1.6376 1.6376 2.2768 2.2768 2.2768 2.2768 3.6414 3.6414 3.6414 3.6414 4.9731 4.9731 4.9731 4.9731 5.1369 5.1369 5.1369 5.1369 5.6052 5.6052 5.6052 5.6052 7.0629 7.0629 7.0629 7.0629 7.9775 7.9775 7.9775 7.9775 13.2458 13.2458 13.2458 13.2458 17.6668 17.6668 17.6668 17.6668 k = 0.0143-0.0000 0.4937 ( 2842 PWs) bands (ev): -16.2378 -16.2378 -16.2378 -16.2378 -15.8682 -15.8682 -15.8679 -15.8679 0.0435 0.0435 0.0476 0.0476 0.6850 0.6850 0.6918 0.6918 1.0351 1.0351 1.0362 1.0362 1.6376 1.6376 1.6398 1.6398 2.2768 2.2768 2.2791 2.2791 3.6398 3.6398 3.6401 3.6401 4.9707 4.9707 4.9739 4.9739 5.1342 5.1342 5.1379 5.1379 5.6038 5.6038 5.6076 5.6076 7.0581 7.0581 7.0678 7.0678 7.9736 7.9736 7.9804 7.9804 13.2479 13.2479 13.2479 13.2479 17.6621 17.6621 17.6626 17.6626 k = 0.0286-0.0000 0.4937 ( 2848 PWs) bands (ev): -16.2379 -16.2379 -16.2379 -16.2379 -15.8682 -15.8682 -15.8676 -15.8676 0.0273 0.0273 0.0350 0.0350 0.6934 0.6934 0.7064 0.7064 1.0380 1.0380 1.0401 1.0401 1.6399 1.6399 1.6442 1.6442 2.2789 2.2789 2.2834 2.2834 3.6354 3.6354 3.6359 3.6359 4.9666 4.9666 4.9732 4.9732 5.1296 5.1296 5.1369 5.1369 5.6034 5.6034 5.6109 5.6109 7.0534 7.0534 7.0728 7.0728 7.9688 7.9688 7.9822 7.9822 13.2542 13.2542 13.2543 13.2543 17.6486 17.6486 17.6496 17.6496 k = 0.0429-0.0000 0.4937 ( 2842 PWs) bands (ev): -16.2381 -16.2381 -16.2381 -16.2381 -15.8681 -15.8681 -15.8671 -15.8671 0.0032 0.0032 0.0140 0.0140 0.7079 0.7079 0.7263 0.7263 1.0439 1.0439 1.0467 1.0467 1.6444 1.6444 1.6508 1.6508 2.2832 2.2832 2.2899 2.2899 3.6282 3.6282 3.6288 3.6288 4.9610 4.9610 4.9709 4.9709 5.1234 5.1234 5.1340 5.1340 5.6042 5.6042 5.6152 5.6152 7.0488 7.0488 7.0778 7.0778 7.9630 7.9630 7.9832 7.9832 13.2647 13.2647 13.2649 13.2649 17.6265 17.6265 17.6281 17.6281 k = 0.0571-0.0000 0.4937 ( 2836 PWs) bands (ev): -16.2384 -16.2384 -16.2384 -16.2384 -15.8678 -15.8678 -15.8666 -15.8666 -0.0269 -0.0269 -0.0140 -0.0140 0.7263 0.7263 0.7489 0.7489 1.0535 1.0535 1.0568 1.0568 1.6510 1.6510 1.6596 1.6596 2.2896 2.2896 2.2986 2.2986 3.6182 3.6182 3.6190 3.6190 4.9536 4.9536 4.9670 4.9670 5.1158 5.1158 5.1293 5.1293 5.6059 5.6059 5.6203 5.6203 7.0442 7.0442 7.0828 7.0828 7.9565 7.9565 7.9834 7.9834 13.2794 13.2794 13.2796 13.2796 17.5963 17.5963 17.5984 17.5984 k = 0.0714-0.0000 0.4937 ( 2834 PWs) bands (ev): -16.2388 -16.2388 -16.2387 -16.2387 -15.8674 -15.8674 -15.8659 -15.8659 -0.0617 -0.0617 -0.0472 -0.0472 0.7460 0.7460 0.7714 0.7714 1.0680 1.0680 1.0712 1.0712 1.6600 1.6600 1.6706 1.6706 2.2982 2.2982 2.3092 2.3092 3.6055 3.6055 3.6064 3.6064 4.9443 4.9443 4.9614 4.9614 5.1068 5.1068 5.1227 5.1227 5.6088 5.6088 5.6263 5.6263 7.0396 7.0396 7.0877 7.0877 7.9491 7.9491 7.9827 7.9827 13.2982 13.2982 13.2985 13.2985 17.5587 17.5587 17.5612 17.5612 k = 0.0857-0.0000 0.4937 ( 2840 PWs) bands (ev): -16.2393 -16.2393 -16.2392 -16.2392 -15.8670 -15.8670 -15.8651 -15.8651 -0.0997 -0.0997 -0.0842 -0.0842 0.7646 0.7646 0.7916 0.7916 1.0883 1.0883 1.0907 1.0907 1.6710 1.6710 1.6838 1.6838 2.3087 2.3087 2.3218 2.3218 3.5903 3.5903 3.5913 3.5913 4.9330 4.9330 4.9539 4.9539 5.0966 5.0966 5.1143 5.1143 5.6126 5.6126 5.6329 5.6329 7.0349 7.0349 7.0922 7.0922 7.9411 7.9411 7.9813 7.9813 13.3211 13.3211 13.3213 13.3213 17.5141 17.5141 17.5170 17.5170 k = 0.1000-0.0000 0.4937 ( 2842 PWs) bands (ev): -16.2398 -16.2398 -16.2397 -16.2397 -15.8664 -15.8664 -15.8642 -15.8642 -0.1397 -0.1397 -0.1237 -0.1237 0.7804 0.7804 0.8078 0.8078 1.1152 1.1152 1.1159 1.1159 1.6843 1.6843 1.6992 1.6992 2.3213 2.3213 2.3363 2.3363 3.5727 3.5727 3.5737 3.5737 4.9197 4.9197 4.9446 4.9446 5.0855 5.0855 5.1043 5.1043 5.6174 5.6174 5.6402 5.6402 7.0301 7.0301 7.0964 7.0964 7.9327 7.9327 7.9793 7.9793 13.3478 13.3478 13.3481 13.3481 17.4632 17.4632 17.4665 17.4665 k = 0.1143-0.0000 0.4937 ( 2842 PWs) bands (ev): -16.2404 -16.2404 -16.2402 -16.2402 -15.8657 -15.8657 -15.8633 -15.8633 -0.1811 -0.1811 -0.1648 -0.1648 0.7925 0.7925 0.8193 0.8193 1.1467 1.1467 1.1483 1.1483 1.6998 1.6998 1.7168 1.7168 2.3358 2.3358 2.3526 2.3526 3.5528 3.5528 3.5538 3.5538 4.9042 4.9042 4.9333 4.9333 5.0734 5.0734 5.0928 5.0928 5.6231 5.6231 5.6481 5.6481 7.0250 7.0250 7.1001 7.1001 7.9239 7.9239 7.9770 7.9770 13.3784 13.3784 13.3787 13.3787 17.4068 17.4068 17.4104 17.4104 k = 0.1286-0.0000 0.4937 ( 2842 PWs) bands (ev): -16.2410 -16.2410 -16.2408 -16.2408 -15.8649 -15.8649 -15.8622 -15.8622 -0.2232 -0.2232 -0.2068 -0.2068 0.8007 0.8007 0.8263 0.8263 1.1827 1.1827 1.1867 1.1867 1.7175 1.7175 1.7367 1.7367 2.3521 2.3521 2.3707 2.3707 3.5308 3.5308 3.5317 3.5317 4.8866 4.8866 4.9201 4.9201 5.0606 5.0606 5.0799 5.0799 5.6297 5.6297 5.6565 5.6565 7.0196 7.0196 7.1031 7.1031 7.9151 7.9151 7.9745 7.9745 13.4128 13.4128 13.4130 13.4130 17.3455 17.3455 17.3494 17.3494 k = 0.1429-0.0000 0.4937 ( 2842 PWs) bands (ev): -16.2417 -16.2417 -16.2415 -16.2415 -15.8641 -15.8641 -15.8611 -15.8611 -0.2654 -0.2654 -0.2491 -0.2491 0.8052 0.8052 0.8295 0.8295 1.2228 1.2228 1.2292 1.2292 1.7374 1.7374 1.7588 1.7588 2.3702 2.3702 2.3903 2.3903 3.5069 3.5069 3.5077 3.5077 4.8669 4.8669 4.9048 4.9048 5.0470 5.0470 5.0658 5.0658 5.6371 5.6371 5.6655 5.6655 7.0138 7.0138 7.1054 7.1054 7.9064 7.9064 7.9717 7.9717 13.4507 13.4507 13.4508 13.4508 17.2798 17.2798 17.2839 17.2839 k = 0.1571-0.0000 0.4937 ( 2842 PWs) bands (ev): -16.2424 -16.2424 -16.2423 -16.2423 -15.8632 -15.8632 -15.8599 -15.8599 -0.3074 -0.3074 -0.2913 -0.2913 0.8068 0.8068 0.8298 0.8298 1.2660 1.2660 1.2746 1.2746 1.7595 1.7595 1.7832 1.7832 2.3900 2.3900 2.4115 2.4115 3.4813 3.4813 3.4818 3.4818 4.8452 4.8452 4.8876 4.8876 5.0327 5.0327 5.0505 5.0505 5.6450 5.6450 5.6748 5.6748 7.0076 7.0076 7.1067 7.1067 7.8980 7.8980 7.9690 7.9690 13.4920 13.4920 13.4921 13.4921 17.2103 17.2103 17.2147 17.2147 k = 0.1714-0.0000 0.4937 ( 2840 PWs) bands (ev): -16.2432 -16.2432 -16.2430 -16.2430 -15.8622 -15.8622 -15.8587 -15.8587 -0.3488 -0.3488 -0.3330 -0.3330 0.8061 0.8061 0.8279 0.8279 1.3113 1.3113 1.3216 1.3216 1.7838 1.7838 1.8098 1.8098 2.4113 2.4113 2.4341 2.4341 3.4542 3.4542 3.4543 3.4543 4.8216 4.8216 4.8686 4.8686 5.0177 5.0177 5.0340 5.0340 5.6536 5.6536 5.6844 5.6844 7.0009 7.0009 7.1071 7.1071 7.8900 7.8900 7.9665 7.9665 13.5367 13.5367 13.5367 13.5367 17.1376 17.1376 17.1421 17.1421 k = 0.1857-0.0000 0.4937 ( 2842 PWs) bands (ev): -16.2440 -16.2440 -16.2438 -16.2438 -15.8612 -15.8612 -15.8574 -15.8574 -0.3895 -0.3895 -0.3740 -0.3740 0.8035 0.8035 0.8243 0.8243 1.3577 1.3577 1.3695 1.3695 1.8103 1.8103 1.8385 1.8385 2.4341 2.4341 2.4579 2.4579 3.4254 3.4254 3.4257 3.4257 4.7963 4.7963 4.8477 4.8477 5.0019 5.0019 5.0165 5.0165 5.6626 5.6626 5.6942 5.6942 6.9936 6.9936 7.1064 7.1064 7.8826 7.8826 7.9641 7.9641 13.5845 13.5845 13.5845 13.5845 17.0620 17.0620 17.0667 17.0667 k = 0.2000-0.0000 0.4937 ( 2846 PWs) bands (ev): -16.2448 -16.2448 -16.2447 -16.2447 -15.8601 -15.8601 -15.8561 -15.8561 -0.4292 -0.4292 -0.4140 -0.4140 0.7995 0.7995 0.8195 0.8195 1.4046 1.4046 1.4174 1.4174 1.8388 1.8388 1.8694 1.8694 2.4583 2.4583 2.4829 2.4829 3.3952 3.3952 3.3962 3.3962 4.7693 4.7693 4.8252 4.8252 4.9854 4.9854 4.9979 4.9979 5.6719 5.6719 5.7041 5.7041 6.9858 6.9858 7.1046 7.1046 7.8760 7.8760 7.9621 7.9621 13.6352 13.6352 13.6354 13.6354 16.9839 16.9839 16.9889 16.9889 k = 0.2143-0.0000 0.4937 ( 2848 PWs) bands (ev): -16.2457 -16.2457 -16.2455 -16.2455 -15.8590 -15.8590 -15.8547 -15.8547 -0.4678 -0.4678 -0.4529 -0.4529 0.7946 0.7946 0.8139 0.8139 1.4514 1.4514 1.4650 1.4650 1.8693 1.8693 1.9023 1.9023 2.4837 2.4837 2.5087 2.5087 3.3641 3.3641 3.3658 3.3658 4.7409 4.7409 4.8012 4.8012 4.9681 4.9681 4.9784 4.9784 5.6814 5.6814 5.7141 5.7141 6.9775 6.9775 7.1016 7.1016 7.8703 7.8703 7.9605 7.9605 13.6889 13.6889 13.6892 13.6892 16.9038 16.9038 16.9089 16.9089 k = 0.2286-0.0000 0.4937 ( 2852 PWs) bands (ev): -16.2465 -16.2465 -16.2464 -16.2464 -15.8578 -15.8578 -15.8534 -15.8534 -0.5051 -0.5051 -0.4906 -0.4906 0.7890 0.7890 0.8077 0.8077 1.4976 1.4976 1.5118 1.5118 1.9016 1.9016 1.9369 1.9369 2.5102 2.5102 2.5353 2.5353 3.3323 3.3323 3.3349 3.3349 4.7112 4.7112 4.7760 4.7760 4.9501 4.9501 4.9580 4.9580 5.6910 5.6910 5.7240 5.7240 6.9687 6.9687 7.0975 7.0975 7.8654 7.8654 7.9594 7.9594 13.7452 13.7452 13.7457 13.7457 16.8219 16.8219 16.8272 16.8272 k = 0.2429-0.0000 0.4937 ( 2856 PWs) bands (ev): -16.2474 -16.2474 -16.2473 -16.2473 -15.8567 -15.8567 -15.8520 -15.8520 -0.5410 -0.5410 -0.5268 -0.5268 0.7828 0.7828 0.8011 0.8011 1.5430 1.5430 1.5577 1.5577 1.9354 1.9354 1.9729 1.9729 2.5376 2.5376 2.5624 2.5624 3.3000 3.3000 3.3038 3.3038 4.6805 4.6805 4.7497 4.7497 4.9313 4.9313 4.9366 4.9366 5.7005 5.7005 5.7338 5.7338 6.9594 6.9594 7.0923 7.0923 7.8616 7.8616 7.9587 7.9587 13.8041 13.8041 13.8048 13.8048 16.7385 16.7385 16.7439 16.7439 k = 0.2571-0.0000 0.4937 ( 2852 PWs) bands (ev): -16.2483 -16.2483 -16.2481 -16.2481 -15.8555 -15.8555 -15.8507 -15.8507 -0.5754 -0.5754 -0.5615 -0.5615 0.7764 0.7764 0.7944 0.7944 1.5875 1.5875 1.6024 1.6024 1.9704 1.9704 2.0100 2.0100 2.5657 2.5657 2.5896 2.5896 3.2677 3.2677 3.2729 3.2729 4.6490 4.6490 4.7226 4.7226 4.9119 4.9119 4.9145 4.9145 5.7100 5.7100 5.7435 5.7435 6.9499 6.9499 7.0862 7.0862 7.8588 7.8588 7.9585 7.9585 13.8655 13.8655 13.8663 13.8663 16.6539 16.6539 16.6594 16.6594 k = 0.2714-0.0000 0.4937 ( 2848 PWs) bands (ev): -16.2491 -16.2491 -16.2490 -16.2490 -15.8543 -15.8543 -15.8493 -15.8493 -0.6082 -0.6082 -0.5946 -0.5946 0.7699 0.7699 0.7875 0.7875 1.6308 1.6308 1.6459 1.6459 2.0063 2.0063 2.0477 2.0477 2.5942 2.5942 2.6166 2.6166 3.2356 3.2356 3.2425 3.2425 4.6168 4.6168 4.6948 4.6948 4.8917 4.8917 4.8919 4.8919 5.7194 5.7194 5.7529 5.7529 6.9401 6.9401 7.0792 7.0792 7.8568 7.8568 7.9588 7.9588 13.9291 13.9291 13.9301 13.9301 16.5682 16.5682 16.5738 16.5738 k = 0.2857-0.0000 0.4937 ( 2846 PWs) bands (ev): -16.2500 -16.2500 -16.2498 -16.2498 -15.8532 -15.8532 -15.8480 -15.8480 -0.6393 -0.6393 -0.6261 -0.6261 0.7633 0.7633 0.7807 0.7807 1.6731 1.6731 1.6884 1.6884 2.0425 2.0425 2.0855 2.0855 2.6227 2.6227 2.6429 2.6429 3.2043 3.2043 3.2134 3.2134 4.5842 4.5842 4.6667 4.6667 4.8683 4.8683 4.8714 4.8714 5.7284 5.7284 5.7619 5.7619 6.9302 6.9302 7.0716 7.0716 7.8558 7.8558 7.9595 7.9595 13.9949 13.9949 13.9961 13.9961 16.4817 16.4817 16.4874 16.4874 k = 0.3000-0.0000 0.4937 ( 2842 PWs) bands (ev): -16.2508 -16.2508 -16.2507 -16.2507 -15.8521 -15.8521 -15.8467 -15.8467 -0.6687 -0.6687 -0.6558 -0.6558 0.7568 0.7568 0.7740 0.7740 1.7143 1.7143 1.7297 1.7297 2.0786 2.0786 2.1229 2.1229 2.6507 2.6507 2.6678 2.6678 3.1744 3.1744 3.1861 3.1861 4.5512 4.5512 4.6383 4.6383 4.8445 4.8445 4.8506 4.8506 5.7370 5.7370 5.7704 5.7704 6.9203 6.9203 7.0635 7.0635 7.8556 7.8556 7.9607 7.9607 14.0628 14.0628 14.0642 14.0642 16.3945 16.3945 16.4002 16.4002 k = 0.3143-0.0000 0.4937 ( 2838 PWs) bands (ev): -16.2516 -16.2516 -16.2515 -16.2515 -15.8510 -15.8510 -15.8454 -15.8454 -0.6962 -0.6962 -0.6836 -0.6836 0.7505 0.7505 0.7675 0.7675 1.7545 1.7545 1.7702 1.7702 2.1139 2.1139 2.1591 2.1591 2.6774 2.6774 2.6905 2.6905 3.1466 3.1466 3.1615 3.1615 4.5181 4.5181 4.6099 4.6099 4.8203 4.8203 4.8296 4.8296 5.7453 5.7453 5.7786 5.7786 6.9104 6.9104 7.0550 7.0550 7.8560 7.8560 7.9621 7.9621 14.1325 14.1325 14.1341 14.1341 16.3067 16.3067 16.3126 16.3126 k = 0.3286-0.0000 0.4937 ( 2838 PWs) bands (ev): -16.2523 -16.2523 -16.2522 -16.2522 -15.8499 -15.8499 -15.8442 -15.8442 -0.7220 -0.7220 -0.7096 -0.7096 0.7444 0.7444 0.7613 0.7613 1.7937 1.7937 1.8097 1.8097 2.1480 2.1480 2.1936 2.1936 2.7019 2.7019 2.7099 2.7099 3.1221 3.1221 3.1408 3.1408 4.4851 4.4851 4.5817 4.5817 4.7961 4.7961 4.8085 4.8085 5.7530 5.7530 5.7863 5.7863 6.9008 6.9008 7.0463 7.0463 7.8570 7.8570 7.9638 7.9638 14.2040 14.2040 14.2058 14.2058 16.2186 16.2186 16.2245 16.2245 k = 0.3429-0.0000 0.4937 ( 2834 PWs) bands (ev): -16.2530 -16.2530 -16.2529 -16.2529 -15.8489 -15.8489 -15.8431 -15.8431 -0.7458 -0.7458 -0.7337 -0.7337 0.7386 0.7386 0.7554 0.7554 1.8321 1.8321 1.8484 1.8484 2.1802 2.1802 2.2259 2.2259 2.7229 2.7229 2.7250 2.7250 3.1020 3.1020 3.1249 3.1249 4.4525 4.4525 4.5541 4.5541 4.7721 4.7721 4.7878 4.7878 5.7603 5.7603 5.7934 5.7934 6.8916 6.8916 7.0377 7.0377 7.8584 7.8584 7.9657 7.9657 14.2771 14.2771 14.2792 14.2792 16.1301 16.1301 16.1361 16.1361 k = 0.3571-0.0000 0.4937 ( 2836 PWs) bands (ev): -16.2537 -16.2537 -16.2536 -16.2536 -15.8480 -15.8480 -15.8420 -15.8420 -0.7677 -0.7677 -0.7558 -0.7558 0.7332 0.7332 0.7499 0.7499 1.8697 1.8697 1.8863 1.8863 2.2100 2.2100 2.2554 2.2554 2.7347 2.7347 2.7390 2.7390 3.0878 3.0878 3.1149 3.1149 4.4205 4.4205 4.5271 4.5271 4.7485 4.7485 4.7674 4.7674 5.7669 5.7669 5.7999 5.7999 6.8828 6.8828 7.0293 7.0293 7.8602 7.8602 7.9678 7.9678 14.3519 14.3519 14.3542 14.3542 16.0415 16.0415 16.0475 16.0475 k = 0.3714-0.0000 0.4937 ( 2832 PWs) bands (ev): -16.2543 -16.2543 -16.2542 -16.2542 -15.8471 -15.8471 -15.8411 -15.8411 -0.7875 -0.7875 -0.7759 -0.7759 0.7282 0.7282 0.7448 0.7448 1.9063 1.9063 1.9235 1.9235 2.2368 2.2368 2.2814 2.2814 2.7386 2.7386 2.7491 2.7491 3.0807 3.0807 3.1113 3.1113 4.3894 4.3894 4.5011 4.5011 4.7258 4.7258 4.7478 4.7478 5.7730 5.7730 5.8058 5.8058 6.8745 6.8745 7.0212 7.0212 7.8622 7.8622 7.9699 7.9699 14.4280 14.4280 14.4305 14.4305 15.9529 15.9529 15.9589 15.9589 k = 0.3857-0.0000 0.4937 ( 2838 PWs) bands (ev): -16.2549 -16.2549 -16.2548 -16.2548 -15.8463 -15.8463 -15.8402 -15.8402 -0.8055 -0.8055 -0.7940 -0.7940 0.7236 0.7236 0.7402 0.7402 1.9419 1.9419 1.9596 1.9596 2.2600 2.2600 2.3035 2.3035 2.7370 2.7370 2.7528 2.7528 3.0810 3.0810 3.1137 3.1137 4.3595 4.3595 4.4763 4.4763 4.7042 4.7042 4.7292 4.7292 5.7783 5.7783 5.8110 5.8110 6.8669 6.8669 7.0136 7.0136 7.8642 7.8642 7.9719 7.9719 14.5055 14.5055 14.5083 14.5083 15.8642 15.8642 15.8703 15.8703 k = 0.4000-0.0000 0.4937 ( 2844 PWs) bands (ev): -16.2554 -16.2554 -16.2553 -16.2553 -15.8456 -15.8456 -15.8394 -15.8394 -0.8214 -0.8214 -0.8101 -0.8101 0.7194 0.7194 0.7360 0.7360 1.9764 1.9764 1.9948 1.9948 2.2792 2.2792 2.3212 2.3212 2.7311 2.7311 2.7508 2.7508 3.0878 3.0878 3.1210 3.1210 4.3313 4.3313 4.4531 4.4531 4.6840 4.6840 4.7118 4.7118 5.7831 5.7831 5.8156 5.8156 6.8599 6.8599 7.0066 7.0066 7.8663 7.8663 7.9739 7.9739 14.5843 14.5843 14.5872 14.5872 15.7757 15.7757 15.7817 15.7817 k = 0.4143-0.0000 0.4937 ( 2844 PWs) bands (ev): -16.2559 -16.2559 -16.2558 -16.2558 -15.8450 -15.8450 -15.8387 -15.8387 -0.8352 -0.8352 -0.8240 -0.8240 0.7158 0.7158 0.7323 0.7323 2.0095 2.0095 2.0286 2.0286 2.2940 2.2940 2.3341 2.3341 2.7223 2.7223 2.7448 2.7448 3.0993 3.0993 3.1316 3.1316 4.3053 4.3053 4.4318 4.4318 4.6657 4.6657 4.6961 4.6961 5.7873 5.7873 5.8197 5.8197 6.8538 6.8538 7.0003 7.0003 7.8683 7.8683 7.9758 7.9758 14.6642 14.6642 14.6673 14.6673 15.6873 15.6873 15.6934 15.6934 k = 0.4286-0.0000 0.4937 ( 2848 PWs) bands (ev): -16.2562 -16.2562 -16.2562 -16.2562 -15.8445 -15.8445 -15.8381 -15.8381 -0.8469 -0.8469 -0.8359 -0.8359 0.7127 0.7127 0.7292 0.7292 2.0407 2.0407 2.0605 2.0605 2.3042 2.3042 2.3422 2.3422 2.7125 2.7125 2.7370 2.7370 3.1134 3.1134 3.1439 3.1439 4.2818 4.2818 4.4128 4.4128 4.6494 4.6494 4.6823 4.6823 5.7908 5.7908 5.8231 5.8231 6.8485 6.8485 6.9949 6.9949 7.8701 7.8701 7.9775 7.9775 14.7451 14.7451 14.7484 14.7484 15.5992 15.5992 15.6053 15.6053 k = 0.4429-0.0000 0.4937 ( 2852 PWs) bands (ev): -16.2566 -16.2566 -16.2565 -16.2565 -15.8440 -15.8440 -15.8376 -15.8376 -0.8565 -0.8565 -0.8456 -0.8456 0.7101 0.7101 0.7266 0.7266 2.0693 2.0693 2.0901 2.0901 2.3099 2.3099 2.3456 2.3456 2.7030 2.7030 2.7289 2.7289 3.1278 3.1278 3.1561 3.1561 4.2615 4.2615 4.3965 4.3965 4.6357 4.6357 4.6705 4.6705 5.7936 5.7936 5.8259 5.8259 6.8442 6.8442 6.9903 6.9903 7.8717 7.8717 7.9789 7.9789 14.8271 14.8271 14.8304 14.8304 15.5115 15.5115 15.5176 15.5176 k = 0.4571-0.0000 0.4937 ( 2856 PWs) bands (ev): -16.2568 -16.2568 -16.2568 -16.2568 -15.8437 -15.8437 -15.8372 -15.8372 -0.8640 -0.8640 -0.8532 -0.8532 0.7081 0.7081 0.7245 0.7245 2.0944 2.0944 2.1161 2.1161 2.3116 2.3116 2.3451 2.3451 2.6948 2.6948 2.7218 2.7218 3.1409 3.1409 3.1670 3.1670 4.2449 4.2449 4.3834 4.3834 4.6247 4.6247 4.6611 4.6611 5.7959 5.7959 5.8280 5.8280 6.8407 6.8407 6.9867 6.9867 7.8729 7.8729 7.9800 7.9800 14.9098 14.9098 14.9132 14.9132 15.4242 15.4242 15.4304 15.4304 k = 0.4714-0.0000 0.4937 ( 2844 PWs) bands (ev): -16.2570 -16.2570 -16.2569 -16.2569 -15.8434 -15.8434 -15.8369 -15.8369 -0.8693 -0.8693 -0.8585 -0.8585 0.7067 0.7067 0.7232 0.7232 2.1145 2.1145 2.1371 2.1371 2.3108 2.3108 2.3423 2.3423 2.6887 2.6887 2.7166 2.7166 3.1513 3.1513 3.1756 3.1756 4.2327 4.2327 4.3738 4.3738 4.6167 4.6167 4.6544 4.6544 5.7975 5.7975 5.8296 5.8296 6.8384 6.8384 6.9842 6.9842 7.8739 7.8739 7.9809 7.9809 14.9933 14.9933 14.9964 14.9964 15.3375 15.3375 15.3441 15.3441 k = 0.4857-0.0000 0.4937 ( 2844 PWs) bands (ev): -16.2571 -16.2571 -16.2571 -16.2571 -15.8433 -15.8433 -15.8367 -15.8367 -0.8725 -0.8725 -0.8617 -0.8617 0.7059 0.7059 0.7223 0.7223 2.1277 2.1277 2.1511 2.1511 2.3089 2.3089 2.3390 2.3390 2.6850 2.6850 2.7133 2.7133 3.1579 3.1579 3.1810 3.1810 4.2252 4.2252 4.3679 4.3679 4.6118 4.6118 4.6502 4.6502 5.7984 5.7984 5.8305 5.8305 6.8369 6.8369 6.9827 6.9827 7.8745 7.8745 7.9814 7.9814 15.0769 15.0769 15.0789 15.0789 15.2520 15.2520 15.2597 15.2597 k = 0.5000-0.0000 0.4937 ( 2844 PWs) bands (ev): -16.2571 -16.2571 -16.2571 -16.2571 -15.8432 -15.8432 -15.8366 -15.8366 -0.8736 -0.8736 -0.8628 -0.8628 0.7056 0.7056 0.7220 0.7220 2.1324 2.1324 2.1561 2.1561 2.3081 2.3081 2.3376 2.3376 2.6838 2.6838 2.7122 2.7122 3.1602 3.1602 3.1829 3.1829 4.2226 4.2226 4.3658 4.3658 4.6102 4.6102 4.6488 4.6488 5.7988 5.7988 5.8309 5.8309 6.8364 6.8364 6.9821 6.9821 7.8747 7.8747 7.9816 7.9816 15.1405 15.1405 15.1458 15.1458 15.1824 15.1824 15.1975 15.1975 Writing output data file AgF2.save init_run : 3.07s CPU 16.18s WALL ( 1 calls) electrons : 707.82s CPU 718.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 2.47s WALL ( 1 calls) potinit : 0.40s CPU 1.54s WALL ( 1 calls) Called by electrons: c_bands : 707.75s CPU 717.81s WALL ( 1 calls) v_of_rho : 0.13s CPU 0.88s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.13s CPU 0.59s WALL ( 1 calls) newd : 0.31s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.06s WALL ( 346 calls) cegterg : 430.91s CPU 434.16s WALL ( 430 calls) Called by sum_band: Called by *egterg: h_psi : 147.56s CPU 152.34s WALL ( 7086 calls) s_psi : 17.67s CPU 18.12s WALL ( 7086 calls) g_psi : 0.44s CPU 0.43s WALL ( 6310 calls) cdiaghg : 205.49s CPU 204.35s WALL ( 6656 calls) cegterg:over : 41.99s CPU 40.44s WALL ( 6310 calls) cegterg:upda : 7.88s CPU 9.53s WALL ( 6310 calls) cegterg:last : 7.49s CPU 7.95s WALL ( 1392 calls) Called by h_psi: h_psi:vloc : 111.10s CPU 114.92s WALL ( 7086 calls) h_psi:vnl : 36.33s CPU 36.99s WALL ( 7086 calls) add_vuspsi : 11.79s CPU 13.79s WALL ( 7086 calls) General routines calbec : 24.50s CPU 23.11s WALL ( 7086 calls) fft : 0.32s CPU 1.57s WALL ( 19 calls) ffts : 0.00s CPU 0.06s WALL ( 4 calls) fftw : 104.53s CPU 108.39s WALL ( 988248 calls) interpolate : 0.12s CPU 0.18s WALL ( 4 calls) davcio : 0.03s CPU 10.78s WALL ( 692 calls) Parallel routines fft_scatter : 73.22s CPU 73.98s WALL ( 988271 calls) PWSCF : 14m 4.61s CPU 16m42.39s WALL This run was terminated on: 11:52: 5 13Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=