Program PWSCF v.5.1.1 starts on 30May2015 at 21:44:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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: ./AgBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 21 18 5 747 552 90 Max 22 19 6 758 571 95 Sum 1043 865 259 36131 26845 4387 bravais-lattice index = 14 lattice parameter (alat) = 7.5211 a.u. unit-cell volume = 562.7791 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.521109 celldm(2)= 0.960050 celldm(3)= 1.385176 celldm(4)= 0.102793 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 0.960050 0.000000 ) a(3) = ( 0.000000 0.142386 1.377838 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.041612 -0.107640 ) b(3) = ( 0.000000 0.000000 0.725775 ) PseudoPot. # 1 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Br 7.00 79.90400 Br( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0000000 0.0000000 0.0125134), wk = 0.0030581 k( 3) = ( 0.0000000 0.0000000 0.0250267), wk = 0.0030581 k( 4) = ( 0.0000000 0.0000000 0.0375401), wk = 0.0030581 k( 5) = ( 0.0000000 0.0000000 0.0500534), wk = 0.0030581 k( 6) = ( 0.0000000 0.0000000 0.0625668), wk = 0.0030581 k( 7) = ( 0.0000000 0.0000000 0.0750801), wk = 0.0030581 k( 8) = ( 0.0000000 0.0000000 0.0875935), wk = 0.0030581 k( 9) = ( 0.0000000 0.0000000 0.1001068), wk = 0.0030581 k( 10) = ( 0.0000000 0.0000000 0.1126202), wk = 0.0030581 k( 11) = ( 0.0000000 0.0000000 0.1251335), wk = 0.0030581 k( 12) = ( 0.0000000 0.0000000 0.1376469), wk = 0.0030581 k( 13) = ( 0.0000000 0.0000000 0.1501602), wk = 0.0030581 k( 14) = ( 0.0000000 0.0000000 0.1626736), wk = 0.0030581 k( 15) = ( 0.0000000 0.0000000 0.1751870), wk = 0.0030581 k( 16) = ( 0.0000000 0.0000000 0.1877003), wk = 0.0030581 k( 17) = ( 0.0000000 0.0000000 0.2002137), wk = 0.0030581 k( 18) = ( 0.0000000 0.0000000 0.2127270), wk = 0.0030581 k( 19) = ( 0.0000000 0.0000000 0.2252404), wk = 0.0030581 k( 20) = ( 0.0000000 0.0000000 0.2377537), wk = 0.0030581 k( 21) = ( 0.0000000 0.0000000 0.2502671), wk = 0.0030581 k( 22) = ( 0.0000000 0.0000000 0.2627804), wk = 0.0030581 k( 23) = ( 0.0000000 0.0000000 0.2752938), wk = 0.0030581 k( 24) = ( 0.0000000 0.0000000 0.2878071), wk = 0.0030581 k( 25) = ( 0.0000000 0.0000000 0.3003205), wk = 0.0030581 k( 26) = ( 0.0000000 0.0000000 0.3128339), wk = 0.0030581 k( 27) = ( 0.0000000 0.0000000 0.3253472), wk = 0.0030581 k( 28) = ( 0.0000000 0.0000000 0.3378606), wk = 0.0030581 k( 29) = ( 0.0000000 0.0000000 0.3503739), wk = 0.0030581 k( 30) = ( 0.0000000 0.0000000 0.3628873), wk = 0.0030581 k( 31) = ( 0.0000000 0.0000000 0.3628873), wk = 0.0030581 k( 32) = ( 0.0000000 0.0125351 0.3628873), wk = 0.0030581 k( 33) = ( 0.0000000 0.0250701 0.3628873), wk = 0.0030581 k( 34) = ( 0.0000000 0.0376052 0.3628873), wk = 0.0030581 k( 35) = ( 0.0000000 0.0501402 0.3628873), wk = 0.0030581 k( 36) = ( 0.0000000 0.0626753 0.3628873), wk = 0.0030581 k( 37) = ( 0.0000000 0.0752103 0.3628873), wk = 0.0030581 k( 38) = ( 0.0000000 0.0877454 0.3628873), wk = 0.0030581 k( 39) = ( 0.0000000 0.1002804 0.3628873), wk = 0.0030581 k( 40) = ( 0.0000000 0.1128155 0.3628873), wk = 0.0030581 k( 41) = ( 0.0000000 0.1253505 0.3628873), wk = 0.0030581 k( 42) = ( 0.0000000 0.1378856 0.3628873), wk = 0.0030581 k( 43) = ( 0.0000000 0.1504206 0.3628873), wk = 0.0030581 k( 44) = ( 0.0000000 0.1629557 0.3628873), wk = 0.0030581 k( 45) = ( 0.0000000 0.1754908 0.3628873), wk = 0.0030581 k( 46) = ( 0.0000000 0.1880258 0.3628873), wk = 0.0030581 k( 47) = ( 0.0000000 0.2005609 0.3628873), wk = 0.0030581 k( 48) = ( 0.0000000 0.2130959 0.3628873), wk = 0.0030581 k( 49) = ( 0.0000000 0.2256310 0.3628873), wk = 0.0030581 k( 50) = ( 0.0000000 0.2381660 0.3628873), wk = 0.0030581 k( 51) = ( 0.0000000 0.2507011 0.3628873), wk = 0.0030581 k( 52) = ( 0.0000000 0.2632361 0.3628873), wk = 0.0030581 k( 53) = ( 0.0000000 0.2757712 0.3628873), wk = 0.0030581 k( 54) = ( 0.0000000 0.2883062 0.3628873), wk = 0.0030581 k( 55) = ( 0.0000000 0.3008413 0.3628873), wk = 0.0030581 k( 56) = ( 0.0000000 0.3133763 0.3628873), wk = 0.0030581 k( 57) = ( 0.0000000 0.3259114 0.3628873), wk = 0.0030581 k( 58) = ( 0.0000000 0.3384464 0.3628873), wk = 0.0030581 k( 59) = ( 0.0000000 0.3509815 0.3628873), wk = 0.0030581 k( 60) = ( 0.0000000 0.3635165 0.3628873), wk = 0.0030581 k( 61) = ( 0.0000000 0.3760516 0.3628873), wk = 0.0030581 k( 62) = ( 0.0000000 0.3885867 0.3628873), wk = 0.0030581 k( 63) = ( 0.0000000 0.4011217 0.3628873), wk = 0.0030581 k( 64) = ( 0.0000000 0.4136568 0.3628873), wk = 0.0030581 k( 65) = ( 0.0000000 0.4261918 0.3628873), wk = 0.0030581 k( 66) = ( 0.0000000 0.4387269 0.3628873), wk = 0.0030581 k( 67) = ( 0.0000000 0.4512619 0.3628873), wk = 0.0030581 k( 68) = ( 0.0000000 0.4637970 0.3628873), wk = 0.0030581 k( 69) = ( 0.0000000 0.4763320 0.3628873), wk = 0.0030581 k( 70) = ( 0.0000000 0.4888671 0.3628873), wk = 0.0030581 k( 71) = ( 0.0000000 0.4888671 0.3628873), wk = 0.0030581 k( 72) = ( 0.0000000 0.4952549 0.3521233), wk = 0.0030581 k( 73) = ( 0.0000000 0.5016427 0.3413592), wk = 0.0030581 k( 74) = ( 0.0000000 0.5080305 0.3305952), wk = 0.0030581 k( 75) = ( 0.0000000 0.5144183 0.3198312), wk = 0.0030581 k( 76) = ( 0.0000000 0.5208061 0.3090672), wk = 0.0030581 k( 77) = ( 0.0000000 0.5208061 0.3090672), wk = 0.0030581 k( 78) = ( 0.0125000 0.5208061 0.3090672), wk = 0.0030581 k( 79) = ( 0.0250000 0.5208061 0.3090672), wk = 0.0030581 k( 80) = ( 0.0375000 0.5208061 0.3090672), wk = 0.0030581 k( 81) = ( 0.0500000 0.5208061 0.3090672), wk = 0.0030581 k( 82) = ( 0.0625000 0.5208061 0.3090672), wk = 0.0030581 k( 83) = ( 0.0750000 0.5208061 0.3090672), wk = 0.0030581 k( 84) = ( 0.0875000 0.5208061 0.3090672), wk = 0.0030581 k( 85) = ( 0.1000000 0.5208061 0.3090672), wk = 0.0030581 k( 86) = ( 0.1125000 0.5208061 0.3090672), wk = 0.0030581 k( 87) = ( 0.1250000 0.5208061 0.3090672), wk = 0.0030581 k( 88) = ( 0.1375000 0.5208061 0.3090672), wk = 0.0030581 k( 89) = ( 0.1500000 0.5208061 0.3090672), wk = 0.0030581 k( 90) = ( 0.1625000 0.5208061 0.3090672), wk = 0.0030581 k( 91) = ( 0.1750000 0.5208061 0.3090672), wk = 0.0030581 k( 92) = ( 0.1875000 0.5208061 0.3090672), wk = 0.0030581 k( 93) = ( 0.2000000 0.5208061 0.3090672), wk = 0.0030581 k( 94) = ( 0.2125000 0.5208061 0.3090672), wk = 0.0030581 k( 95) = ( 0.2250000 0.5208061 0.3090672), wk = 0.0030581 k( 96) = ( 0.2375000 0.5208061 0.3090672), wk = 0.0030581 k( 97) = ( 0.2500000 0.5208061 0.3090672), wk = 0.0030581 k( 98) = ( 0.2625000 0.5208061 0.3090672), wk = 0.0030581 k( 99) = ( 0.2750000 0.5208061 0.3090672), wk = 0.0030581 k( 100) = ( 0.2875000 0.5208061 0.3090672), wk = 0.0030581 k( 101) = ( 0.3000000 0.5208061 0.3090672), wk = 0.0030581 k( 102) = ( 0.3125000 0.5208061 0.3090672), wk = 0.0030581 k( 103) = ( 0.3250000 0.5208061 0.3090672), wk = 0.0030581 k( 104) = ( 0.3375000 0.5208061 0.3090672), wk = 0.0030581 k( 105) = ( 0.3500000 0.5208061 0.3090672), wk = 0.0030581 k( 106) = ( 0.3625000 0.5208061 0.3090672), wk = 0.0030581 k( 107) = ( 0.3750000 0.5208061 0.3090672), wk = 0.0030581 k( 108) = ( 0.3875000 0.5208061 0.3090672), wk = 0.0030581 k( 109) = ( 0.4000000 0.5208061 0.3090672), wk = 0.0030581 k( 110) = ( 0.4125000 0.5208061 0.3090672), wk = 0.0030581 k( 111) = ( 0.4250000 0.5208061 0.3090672), wk = 0.0030581 k( 112) = ( 0.4375000 0.5208061 0.3090672), wk = 0.0030581 k( 113) = ( 0.4500000 0.5208061 0.3090672), wk = 0.0030581 k( 114) = ( 0.4625000 0.5208061 0.3090672), wk = 0.0030581 k( 115) = ( 0.4750000 0.5208061 0.3090672), wk = 0.0030581 k( 116) = ( 0.4875000 0.5208061 0.3090672), wk = 0.0030581 k( 117) = ( 0.5000000 0.5208061 0.3090672), wk = 0.0030581 k( 118) = ( 0.5000000 0.5208061 0.3090672), wk = 0.0030581 k( 119) = ( 0.5000000 0.5271939 0.2983032), wk = 0.0030581 k( 120) = ( 0.5000000 0.5335817 0.2875392), wk = 0.0030581 k( 121) = ( 0.5000000 0.5399695 0.2767752), wk = 0.0030581 k( 122) = ( 0.5000000 0.5463573 0.2660111), wk = 0.0030581 k( 123) = ( 0.5000000 0.5527451 0.2552471), wk = 0.0030581 k( 124) = ( 0.5000000 0.5527451 0.2552471), wk = 0.0030581 k( 125) = ( 0.5000000 0.5514675 0.2428844), wk = 0.0030581 k( 126) = ( 0.5000000 0.5501899 0.2305217), wk = 0.0030581 k( 127) = ( 0.5000000 0.5489124 0.2181591), wk = 0.0030581 k( 128) = ( 0.5000000 0.5476348 0.2057964), wk = 0.0030581 k( 129) = ( 0.5000000 0.5463573 0.1934337), wk = 0.0030581 k( 130) = ( 0.5000000 0.5450797 0.1810710), wk = 0.0030581 k( 131) = ( 0.5000000 0.5438021 0.1687083), wk = 0.0030581 k( 132) = ( 0.5000000 0.5425246 0.1563456), wk = 0.0030581 k( 133) = ( 0.5000000 0.5412470 0.1439829), wk = 0.0030581 k( 134) = ( 0.5000000 0.5399695 0.1316202), wk = 0.0030581 k( 135) = ( 0.5000000 0.5386919 0.1192576), wk = 0.0030581 k( 136) = ( 0.5000000 0.5374143 0.1068949), wk = 0.0030581 k( 137) = ( 0.5000000 0.5361368 0.0945322), wk = 0.0030581 k( 138) = ( 0.5000000 0.5348592 0.0821695), wk = 0.0030581 k( 139) = ( 0.5000000 0.5335817 0.0698068), wk = 0.0030581 k( 140) = ( 0.5000000 0.5323041 0.0574441), wk = 0.0030581 k( 141) = ( 0.5000000 0.5310265 0.0450814), wk = 0.0030581 k( 142) = ( 0.5000000 0.5297490 0.0327187), wk = 0.0030581 k( 143) = ( 0.5000000 0.5284714 0.0203561), wk = 0.0030581 k( 144) = ( 0.5000000 0.5271939 0.0079934), wk = 0.0030581 k( 145) = ( 0.5000000 0.5259163 -0.0043693), wk = 0.0030581 k( 146) = ( 0.5000000 0.5246387 -0.0167320), wk = 0.0030581 k( 147) = ( 0.5000000 0.5233612 -0.0290947), wk = 0.0030581 k( 148) = ( 0.5000000 0.5220836 -0.0414574), wk = 0.0030581 k( 149) = ( 0.5000000 0.5208061 -0.0538201), wk = 0.0030581 k( 150) = ( 0.5000000 0.5208061 -0.0538201), wk = 0.0030581 k( 151) = ( 0.4875000 0.5208061 -0.0538201), wk = 0.0030581 k( 152) = ( 0.4750000 0.5208061 -0.0538201), wk = 0.0030581 k( 153) = ( 0.4625000 0.5208061 -0.0538201), wk = 0.0030581 k( 154) = ( 0.4500000 0.5208061 -0.0538201), wk = 0.0030581 k( 155) = ( 0.4375000 0.5208061 -0.0538201), wk = 0.0030581 k( 156) = ( 0.4250000 0.5208061 -0.0538201), wk = 0.0030581 k( 157) = ( 0.4125000 0.5208061 -0.0538201), wk = 0.0030581 k( 158) = ( 0.4000000 0.5208061 -0.0538201), wk = 0.0030581 k( 159) = ( 0.3875000 0.5208061 -0.0538201), wk = 0.0030581 k( 160) = ( 0.3750000 0.5208061 -0.0538201), wk = 0.0030581 k( 161) = ( 0.3625000 0.5208061 -0.0538201), wk = 0.0030581 k( 162) = ( 0.3500000 0.5208061 -0.0538201), wk = 0.0030581 k( 163) = ( 0.3375000 0.5208061 -0.0538201), wk = 0.0030581 k( 164) = ( 0.3250000 0.5208061 -0.0538201), wk = 0.0030581 k( 165) = ( 0.3125000 0.5208061 -0.0538201), wk = 0.0030581 k( 166) = ( 0.3000000 0.5208061 -0.0538201), wk = 0.0030581 k( 167) = ( 0.2875000 0.5208061 -0.0538201), wk = 0.0030581 k( 168) = ( 0.2750000 0.5208061 -0.0538201), wk = 0.0030581 k( 169) = ( 0.2625000 0.5208061 -0.0538201), wk = 0.0030581 k( 170) = ( 0.2500000 0.5208061 -0.0538201), wk = 0.0030581 k( 171) = ( 0.2375000 0.5208061 -0.0538201), wk = 0.0030581 k( 172) = ( 0.2250000 0.5208061 -0.0538201), wk = 0.0030581 k( 173) = ( 0.2125000 0.5208061 -0.0538201), wk = 0.0030581 k( 174) = ( 0.2000000 0.5208061 -0.0538201), wk = 0.0030581 k( 175) = ( 0.1875000 0.5208061 -0.0538201), wk = 0.0030581 k( 176) = ( 0.1750000 0.5208061 -0.0538201), wk = 0.0030581 k( 177) = ( 0.1625000 0.5208061 -0.0538201), wk = 0.0030581 k( 178) = ( 0.1500000 0.5208061 -0.0538201), wk = 0.0030581 k( 179) = ( 0.1375000 0.5208061 -0.0538201), wk = 0.0030581 k( 180) = ( 0.1250000 0.5208061 -0.0538201), wk = 0.0030581 k( 181) = ( 0.1125000 0.5208061 -0.0538201), wk = 0.0030581 k( 182) = ( 0.1000000 0.5208061 -0.0538201), wk = 0.0030581 k( 183) = ( 0.0875000 0.5208061 -0.0538201), wk = 0.0030581 k( 184) = ( 0.0750000 0.5208061 -0.0538201), wk = 0.0030581 k( 185) = ( 0.0625000 0.5208061 -0.0538201), wk = 0.0030581 k( 186) = ( 0.0500000 0.5208061 -0.0538201), wk = 0.0030581 k( 187) = ( 0.0375000 0.5208061 -0.0538201), wk = 0.0030581 k( 188) = ( 0.0250000 0.5208061 -0.0538201), wk = 0.0030581 k( 189) = ( 0.0125000 0.5208061 -0.0538201), wk = 0.0030581 k( 190) = ( 0.0000000 0.5208061 -0.0538201), wk = 0.0030581 k( 191) = ( 0.0000000 0.5208061 -0.0538201), wk = 0.0030581 k( 192) = ( 0.0000000 0.5220836 -0.0414574), wk = 0.0030581 k( 193) = ( 0.0000000 0.5233612 -0.0290947), wk = 0.0030581 k( 194) = ( 0.0000000 0.5246387 -0.0167320), wk = 0.0030581 k( 195) = ( 0.0000000 0.5259163 -0.0043693), wk = 0.0030581 k( 196) = ( 0.0000000 0.5271939 0.0079934), wk = 0.0030581 k( 197) = ( 0.0000000 0.5284714 0.0203561), wk = 0.0030581 k( 198) = ( 0.0000000 0.5297490 0.0327187), wk = 0.0030581 k( 199) = ( 0.0000000 0.5310265 0.0450814), wk = 0.0030581 k( 200) = ( 0.0000000 0.5323041 0.0574441), wk = 0.0030581 k( 201) = ( 0.0000000 0.5335817 0.0698068), wk = 0.0030581 k( 202) = ( 0.0000000 0.5348592 0.0821695), wk = 0.0030581 k( 203) = ( 0.0000000 0.5361368 0.0945322), wk = 0.0030581 k( 204) = ( 0.0000000 0.5374143 0.1068949), wk = 0.0030581 k( 205) = ( 0.0000000 0.5386919 0.1192576), wk = 0.0030581 k( 206) = ( 0.0000000 0.5399695 0.1316202), wk = 0.0030581 k( 207) = ( 0.0000000 0.5412470 0.1439829), wk = 0.0030581 k( 208) = ( 0.0000000 0.5425246 0.1563456), wk = 0.0030581 k( 209) = ( 0.0000000 0.5438021 0.1687083), wk = 0.0030581 k( 210) = ( 0.0000000 0.5450797 0.1810710), wk = 0.0030581 k( 211) = ( 0.0000000 0.5463573 0.1934337), wk = 0.0030581 k( 212) = ( 0.0000000 0.5476348 0.2057964), wk = 0.0030581 k( 213) = ( 0.0000000 0.5489124 0.2181591), wk = 0.0030581 k( 214) = ( 0.0000000 0.5501899 0.2305217), wk = 0.0030581 k( 215) = ( 0.0000000 0.5514675 0.2428844), wk = 0.0030581 k( 216) = ( 0.0000000 0.5527451 0.2552471), wk = 0.0030581 k( 217) = ( 0.5000000 0.4888671 0.3628873), wk = 0.0030581 k( 218) = ( 0.5000000 0.4763320 0.3628873), wk = 0.0030581 k( 219) = ( 0.5000000 0.4637970 0.3628873), wk = 0.0030581 k( 220) = ( 0.5000000 0.4512619 0.3628873), wk = 0.0030581 k( 221) = ( 0.5000000 0.4387269 0.3628873), wk = 0.0030581 k( 222) = ( 0.5000000 0.4261918 0.3628873), wk = 0.0030581 k( 223) = ( 0.5000000 0.4136568 0.3628873), wk = 0.0030581 k( 224) = ( 0.5000000 0.4011217 0.3628873), wk = 0.0030581 k( 225) = ( 0.5000000 0.3885867 0.3628873), wk = 0.0030581 k( 226) = ( 0.5000000 0.3760516 0.3628873), wk = 0.0030581 k( 227) = ( 0.5000000 0.3635165 0.3628873), wk = 0.0030581 k( 228) = ( 0.5000000 0.3509815 0.3628873), wk = 0.0030581 k( 229) = ( 0.5000000 0.3384464 0.3628873), wk = 0.0030581 k( 230) = ( 0.5000000 0.3259114 0.3628873), wk = 0.0030581 k( 231) = ( 0.5000000 0.3133763 0.3628873), wk = 0.0030581 k( 232) = ( 0.5000000 0.3008413 0.3628873), wk = 0.0030581 k( 233) = ( 0.5000000 0.2883062 0.3628873), wk = 0.0030581 k( 234) = ( 0.5000000 0.2757712 0.3628873), wk = 0.0030581 k( 235) = ( 0.5000000 0.2632361 0.3628873), wk = 0.0030581 k( 236) = ( 0.5000000 0.2507011 0.3628873), wk = 0.0030581 k( 237) = ( 0.5000000 0.2381660 0.3628873), wk = 0.0030581 k( 238) = ( 0.5000000 0.2256310 0.3628873), wk = 0.0030581 k( 239) = ( 0.5000000 0.2130959 0.3628873), wk = 0.0030581 k( 240) = ( 0.5000000 0.2005609 0.3628873), wk = 0.0030581 k( 241) = ( 0.5000000 0.1880258 0.3628873), wk = 0.0030581 k( 242) = ( 0.5000000 0.1754908 0.3628873), wk = 0.0030581 k( 243) = ( 0.5000000 0.1629557 0.3628873), wk = 0.0030581 k( 244) = ( 0.5000000 0.1504206 0.3628873), wk = 0.0030581 k( 245) = ( 0.5000000 0.1378856 0.3628873), wk = 0.0030581 k( 246) = ( 0.5000000 0.1253505 0.3628873), wk = 0.0030581 k( 247) = ( 0.5000000 0.1128155 0.3628873), wk = 0.0030581 k( 248) = ( 0.5000000 0.1002804 0.3628873), wk = 0.0030581 k( 249) = ( 0.5000000 0.0877454 0.3628873), wk = 0.0030581 k( 250) = ( 0.5000000 0.0752103 0.3628873), wk = 0.0030581 k( 251) = ( 0.5000000 0.0626753 0.3628873), wk = 0.0030581 k( 252) = ( 0.5000000 0.0501402 0.3628873), wk = 0.0030581 k( 253) = ( 0.5000000 0.0376052 0.3628873), wk = 0.0030581 k( 254) = ( 0.5000000 0.0250701 0.3628873), wk = 0.0030581 k( 255) = ( 0.5000000 0.0125351 0.3628873), wk = 0.0030581 k( 256) = ( 0.5000000 -0.0000000 0.3628873), wk = 0.0030581 k( 257) = ( 0.5000000 -0.0000000 0.3628873), wk = 0.0030581 k( 258) = ( 0.5000000 -0.0000000 0.3503739), wk = 0.0030581 k( 259) = ( 0.5000000 -0.0000000 0.3378606), wk = 0.0030581 k( 260) = ( 0.5000000 -0.0000000 0.3253472), wk = 0.0030581 k( 261) = ( 0.5000000 -0.0000000 0.3128339), wk = 0.0030581 k( 262) = ( 0.5000000 -0.0000000 0.3003205), wk = 0.0030581 k( 263) = ( 0.5000000 -0.0000000 0.2878071), wk = 0.0030581 k( 264) = ( 0.5000000 -0.0000000 0.2752938), wk = 0.0030581 k( 265) = ( 0.5000000 -0.0000000 0.2627804), wk = 0.0030581 k( 266) = ( 0.5000000 -0.0000000 0.2502671), wk = 0.0030581 k( 267) = ( 0.5000000 -0.0000000 0.2377537), wk = 0.0030581 k( 268) = ( 0.5000000 -0.0000000 0.2252404), wk = 0.0030581 k( 269) = ( 0.5000000 -0.0000000 0.2127270), wk = 0.0030581 k( 270) = ( 0.5000000 -0.0000000 0.2002137), wk = 0.0030581 k( 271) = ( 0.5000000 -0.0000000 0.1877003), wk = 0.0030581 k( 272) = ( 0.5000000 -0.0000000 0.1751870), wk = 0.0030581 k( 273) = ( 0.5000000 -0.0000000 0.1626736), wk = 0.0030581 k( 274) = ( 0.5000000 -0.0000000 0.1501602), wk = 0.0030581 k( 275) = ( 0.5000000 -0.0000000 0.1376469), wk = 0.0030581 k( 276) = ( 0.5000000 -0.0000000 0.1251335), wk = 0.0030581 k( 277) = ( 0.5000000 -0.0000000 0.1126202), wk = 0.0030581 k( 278) = ( 0.5000000 -0.0000000 0.1001068), wk = 0.0030581 k( 279) = ( 0.5000000 -0.0000000 0.0875935), wk = 0.0030581 k( 280) = ( 0.5000000 -0.0000000 0.0750801), wk = 0.0030581 k( 281) = ( 0.5000000 -0.0000000 0.0625668), wk = 0.0030581 k( 282) = ( 0.5000000 -0.0000000 0.0500534), wk = 0.0030581 k( 283) = ( 0.5000000 -0.0000000 0.0375401), wk = 0.0030581 k( 284) = ( 0.5000000 -0.0000000 0.0250267), wk = 0.0030581 k( 285) = ( 0.5000000 -0.0000000 0.0125134), wk = 0.0030581 k( 286) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030581 k( 287) = ( 0.0000000 0.0000000 0.3628873), wk = 0.0030581 k( 288) = ( 0.0125000 -0.0000000 0.3628873), wk = 0.0030581 k( 289) = ( 0.0250000 -0.0000000 0.3628873), wk = 0.0030581 k( 290) = ( 0.0375000 -0.0000000 0.3628873), wk = 0.0030581 k( 291) = ( 0.0500000 -0.0000000 0.3628873), wk = 0.0030581 k( 292) = ( 0.0625000 -0.0000000 0.3628873), wk = 0.0030581 k( 293) = ( 0.0750000 -0.0000000 0.3628873), wk = 0.0030581 k( 294) = ( 0.0875000 -0.0000000 0.3628873), wk = 0.0030581 k( 295) = ( 0.1000000 -0.0000000 0.3628873), wk = 0.0030581 k( 296) = ( 0.1125000 -0.0000000 0.3628873), wk = 0.0030581 k( 297) = ( 0.1250000 -0.0000000 0.3628873), wk = 0.0030581 k( 298) = ( 0.1375000 -0.0000000 0.3628873), wk = 0.0030581 k( 299) = ( 0.1500000 -0.0000000 0.3628873), wk = 0.0030581 k( 300) = ( 0.1625000 -0.0000000 0.3628873), wk = 0.0030581 k( 301) = ( 0.1750000 -0.0000000 0.3628873), wk = 0.0030581 k( 302) = ( 0.1875000 -0.0000000 0.3628873), wk = 0.0030581 k( 303) = ( 0.2000000 -0.0000000 0.3628873), wk = 0.0030581 k( 304) = ( 0.2125000 -0.0000000 0.3628873), wk = 0.0030581 k( 305) = ( 0.2250000 -0.0000000 0.3628873), wk = 0.0030581 k( 306) = ( 0.2375000 -0.0000000 0.3628873), wk = 0.0030581 k( 307) = ( 0.2500000 -0.0000000 0.3628873), wk = 0.0030581 k( 308) = ( 0.2625000 -0.0000000 0.3628873), wk = 0.0030581 k( 309) = ( 0.2750000 -0.0000000 0.3628873), wk = 0.0030581 k( 310) = ( 0.2875000 -0.0000000 0.3628873), wk = 0.0030581 k( 311) = ( 0.3000000 -0.0000000 0.3628873), wk = 0.0030581 k( 312) = ( 0.3125000 -0.0000000 0.3628873), wk = 0.0030581 k( 313) = ( 0.3250000 -0.0000000 0.3628873), wk = 0.0030581 k( 314) = ( 0.3375000 -0.0000000 0.3628873), wk = 0.0030581 k( 315) = ( 0.3500000 -0.0000000 0.3628873), wk = 0.0030581 k( 316) = ( 0.3625000 -0.0000000 0.3628873), wk = 0.0030581 k( 317) = ( 0.3750000 -0.0000000 0.3628873), wk = 0.0030581 k( 318) = ( 0.3875000 -0.0000000 0.3628873), wk = 0.0030581 k( 319) = ( 0.4000000 -0.0000000 0.3628873), wk = 0.0030581 k( 320) = ( 0.4125000 -0.0000000 0.3628873), wk = 0.0030581 k( 321) = ( 0.4250000 -0.0000000 0.3628873), wk = 0.0030581 k( 322) = ( 0.4375000 -0.0000000 0.3628873), wk = 0.0030581 k( 323) = ( 0.4500000 -0.0000000 0.3628873), wk = 0.0030581 k( 324) = ( 0.4625000 -0.0000000 0.3628873), wk = 0.0030581 k( 325) = ( 0.4750000 -0.0000000 0.3628873), wk = 0.0030581 k( 326) = ( 0.4875000 -0.0000000 0.3628873), wk = 0.0030581 k( 327) = ( 0.5000000 -0.0000000 0.3628873), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0000000 0.0000000 0.0172414), wk = 0.0030581 k( 3) = ( 0.0000000 0.0000000 0.0344828), wk = 0.0030581 k( 4) = ( 0.0000000 0.0000000 0.0517241), wk = 0.0030581 k( 5) = ( 0.0000000 0.0000000 0.0689655), wk = 0.0030581 k( 6) = ( 0.0000000 0.0000000 0.0862069), wk = 0.0030581 k( 7) = ( 0.0000000 0.0000000 0.1034483), wk = 0.0030581 k( 8) = ( 0.0000000 0.0000000 0.1206897), wk = 0.0030581 k( 9) = ( 0.0000000 0.0000000 0.1379310), wk = 0.0030581 k( 10) = ( 0.0000000 0.0000000 0.1551724), wk = 0.0030581 k( 11) = ( 0.0000000 0.0000000 0.1724138), wk = 0.0030581 k( 12) = ( 0.0000000 0.0000000 0.1896552), wk = 0.0030581 k( 13) = ( 0.0000000 0.0000000 0.2068966), wk = 0.0030581 k( 14) = ( 0.0000000 0.0000000 0.2241379), wk = 0.0030581 k( 15) = ( 0.0000000 0.0000000 0.2413793), wk = 0.0030581 k( 16) = ( 0.0000000 0.0000000 0.2586207), wk = 0.0030581 k( 17) = ( 0.0000000 0.0000000 0.2758621), wk = 0.0030581 k( 18) = ( 0.0000000 0.0000000 0.2931034), wk = 0.0030581 k( 19) = ( 0.0000000 0.0000000 0.3103448), wk = 0.0030581 k( 20) = ( 0.0000000 0.0000000 0.3275862), wk = 0.0030581 k( 21) = ( 0.0000000 0.0000000 0.3448276), wk = 0.0030581 k( 22) = ( 0.0000000 0.0000000 0.3620690), wk = 0.0030581 k( 23) = ( 0.0000000 0.0000000 0.3793103), wk = 0.0030581 k( 24) = ( 0.0000000 0.0000000 0.3965517), wk = 0.0030581 k( 25) = ( 0.0000000 0.0000000 0.4137931), wk = 0.0030581 k( 26) = ( 0.0000000 0.0000000 0.4310345), wk = 0.0030581 k( 27) = ( 0.0000000 0.0000000 0.4482759), wk = 0.0030581 k( 28) = ( 0.0000000 0.0000000 0.4655172), wk = 0.0030581 k( 29) = ( 0.0000000 0.0000000 0.4827586), wk = 0.0030581 k( 30) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 31) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 32) = ( 0.0000000 0.0120343 0.5017848), wk = 0.0030581 k( 33) = ( 0.0000000 0.0240686 0.5035696), wk = 0.0030581 k( 34) = ( 0.0000000 0.0361028 0.5053544), wk = 0.0030581 k( 35) = ( 0.0000000 0.0481371 0.5071393), wk = 0.0030581 k( 36) = ( 0.0000000 0.0601714 0.5089241), wk = 0.0030581 k( 37) = ( 0.0000000 0.0722057 0.5107089), wk = 0.0030581 k( 38) = ( 0.0000000 0.0842400 0.5124937), wk = 0.0030581 k( 39) = ( 0.0000000 0.0962743 0.5142785), wk = 0.0030581 k( 40) = ( 0.0000000 0.1083085 0.5160633), wk = 0.0030581 k( 41) = ( 0.0000000 0.1203428 0.5178481), wk = 0.0030581 k( 42) = ( 0.0000000 0.1323771 0.5196329), wk = 0.0030581 k( 43) = ( 0.0000000 0.1444114 0.5214178), wk = 0.0030581 k( 44) = ( 0.0000000 0.1564457 0.5232026), wk = 0.0030581 k( 45) = ( 0.0000000 0.1684799 0.5249874), wk = 0.0030581 k( 46) = ( 0.0000000 0.1805142 0.5267722), wk = 0.0030581 k( 47) = ( 0.0000000 0.1925485 0.5285570), wk = 0.0030581 k( 48) = ( 0.0000000 0.2045828 0.5303418), wk = 0.0030581 k( 49) = ( 0.0000000 0.2166171 0.5321266), wk = 0.0030581 k( 50) = ( 0.0000000 0.2286513 0.5339114), wk = 0.0030581 k( 51) = ( 0.0000000 0.2406856 0.5356963), wk = 0.0030581 k( 52) = ( 0.0000000 0.2527199 0.5374811), wk = 0.0030581 k( 53) = ( 0.0000000 0.2647542 0.5392659), wk = 0.0030581 k( 54) = ( 0.0000000 0.2767885 0.5410507), wk = 0.0030581 k( 55) = ( 0.0000000 0.2888228 0.5428355), wk = 0.0030581 k( 56) = ( 0.0000000 0.3008570 0.5446203), wk = 0.0030581 k( 57) = ( 0.0000000 0.3128913 0.5464051), wk = 0.0030581 k( 58) = ( 0.0000000 0.3249256 0.5481900), wk = 0.0030581 k( 59) = ( 0.0000000 0.3369599 0.5499748), wk = 0.0030581 k( 60) = ( 0.0000000 0.3489942 0.5517596), wk = 0.0030581 k( 61) = ( 0.0000000 0.3610284 0.5535444), wk = 0.0030581 k( 62) = ( 0.0000000 0.3730627 0.5553292), wk = 0.0030581 k( 63) = ( 0.0000000 0.3850970 0.5571140), wk = 0.0030581 k( 64) = ( 0.0000000 0.3971313 0.5588988), wk = 0.0030581 k( 65) = ( 0.0000000 0.4091656 0.5606836), wk = 0.0030581 k( 66) = ( 0.0000000 0.4211998 0.5624685), wk = 0.0030581 k( 67) = ( 0.0000000 0.4332341 0.5642533), wk = 0.0030581 k( 68) = ( 0.0000000 0.4452684 0.5660381), wk = 0.0030581 k( 69) = ( 0.0000000 0.4573027 0.5678229), wk = 0.0030581 k( 70) = ( 0.0000000 0.4693370 0.5696077), wk = 0.0030581 k( 71) = ( 0.0000000 0.4693370 0.5696077), wk = 0.0030581 k( 72) = ( 0.0000000 0.4754696 0.5556862), wk = 0.0030581 k( 73) = ( 0.0000000 0.4816022 0.5417646), wk = 0.0030581 k( 74) = ( 0.0000000 0.4877348 0.5278431), wk = 0.0030581 k( 75) = ( 0.0000000 0.4938674 0.5139215), wk = 0.0030581 k( 76) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030581 k( 77) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030581 k( 78) = ( 0.0125000 0.5000000 0.5000000), wk = 0.0030581 k( 79) = ( 0.0250000 0.5000000 0.5000000), wk = 0.0030581 k( 80) = ( 0.0375000 0.5000000 0.5000000), wk = 0.0030581 k( 81) = ( 0.0500000 0.5000000 0.5000000), wk = 0.0030581 k( 82) = ( 0.0625000 0.5000000 0.5000000), wk = 0.0030581 k( 83) = ( 0.0750000 0.5000000 0.5000000), wk = 0.0030581 k( 84) = ( 0.0875000 0.5000000 0.5000000), wk = 0.0030581 k( 85) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0030581 k( 86) = ( 0.1125000 0.5000000 0.5000000), wk = 0.0030581 k( 87) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0030581 k( 88) = ( 0.1375000 0.5000000 0.5000000), wk = 0.0030581 k( 89) = ( 0.1500000 0.5000000 0.5000000), wk = 0.0030581 k( 90) = ( 0.1625000 0.5000000 0.5000000), wk = 0.0030581 k( 91) = ( 0.1750000 0.5000000 0.5000000), wk = 0.0030581 k( 92) = ( 0.1875000 0.5000000 0.5000000), wk = 0.0030581 k( 93) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0030581 k( 94) = ( 0.2125000 0.5000000 0.5000000), wk = 0.0030581 k( 95) = ( 0.2250000 0.5000000 0.5000000), wk = 0.0030581 k( 96) = ( 0.2375000 0.5000000 0.5000000), wk = 0.0030581 k( 97) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0030581 k( 98) = ( 0.2625000 0.5000000 0.5000000), wk = 0.0030581 k( 99) = ( 0.2750000 0.5000000 0.5000000), wk = 0.0030581 k( 100) = ( 0.2875000 0.5000000 0.5000000), wk = 0.0030581 k( 101) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0030581 k( 102) = ( 0.3125000 0.5000000 0.5000000), wk = 0.0030581 k( 103) = ( 0.3250000 0.5000000 0.5000000), wk = 0.0030581 k( 104) = ( 0.3375000 0.5000000 0.5000000), wk = 0.0030581 k( 105) = ( 0.3500000 0.5000000 0.5000000), wk = 0.0030581 k( 106) = ( 0.3625000 0.5000000 0.5000000), wk = 0.0030581 k( 107) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0030581 k( 108) = ( 0.3875000 0.5000000 0.5000000), wk = 0.0030581 k( 109) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0030581 k( 110) = ( 0.4125000 0.5000000 0.5000000), wk = 0.0030581 k( 111) = ( 0.4250000 0.5000000 0.5000000), wk = 0.0030581 k( 112) = ( 0.4375000 0.5000000 0.5000000), wk = 0.0030581 k( 113) = ( 0.4500000 0.5000000 0.5000000), wk = 0.0030581 k( 114) = ( 0.4625000 0.5000000 0.5000000), wk = 0.0030581 k( 115) = ( 0.4750000 0.5000000 0.5000000), wk = 0.0030581 k( 116) = ( 0.4875000 0.5000000 0.5000000), wk = 0.0030581 k( 117) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 118) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 119) = ( 0.5000000 0.5061326 0.4860785), wk = 0.0030581 k( 120) = ( 0.5000000 0.5122652 0.4721569), wk = 0.0030581 k( 121) = ( 0.5000000 0.5183978 0.4582354), wk = 0.0030581 k( 122) = ( 0.5000000 0.5245304 0.4443138), wk = 0.0030581 k( 123) = ( 0.5000000 0.5306630 0.4303923), wk = 0.0030581 k( 124) = ( 0.5000000 0.5306630 0.4303923), wk = 0.0030581 k( 125) = ( 0.5000000 0.5294365 0.4131766), wk = 0.0030581 k( 126) = ( 0.5000000 0.5282100 0.3959609), wk = 0.0030581 k( 127) = ( 0.5000000 0.5269835 0.3787452), wk = 0.0030581 k( 128) = ( 0.5000000 0.5257570 0.3615295), wk = 0.0030581 k( 129) = ( 0.5000000 0.5245304 0.3443138), wk = 0.0030581 k( 130) = ( 0.5000000 0.5233039 0.3270981), wk = 0.0030581 k( 131) = ( 0.5000000 0.5220774 0.3098824), wk = 0.0030581 k( 132) = ( 0.5000000 0.5208509 0.2926668), wk = 0.0030581 k( 133) = ( 0.5000000 0.5196243 0.2754511), wk = 0.0030581 k( 134) = ( 0.5000000 0.5183978 0.2582354), wk = 0.0030581 k( 135) = ( 0.5000000 0.5171713 0.2410197), wk = 0.0030581 k( 136) = ( 0.5000000 0.5159448 0.2238040), wk = 0.0030581 k( 137) = ( 0.5000000 0.5147183 0.2065883), wk = 0.0030581 k( 138) = ( 0.5000000 0.5134917 0.1893726), wk = 0.0030581 k( 139) = ( 0.5000000 0.5122652 0.1721569), wk = 0.0030581 k( 140) = ( 0.5000000 0.5110387 0.1549412), wk = 0.0030581 k( 141) = ( 0.5000000 0.5098122 0.1377255), wk = 0.0030581 k( 142) = ( 0.5000000 0.5085857 0.1205098), wk = 0.0030581 k( 143) = ( 0.5000000 0.5073591 0.1032942), wk = 0.0030581 k( 144) = ( 0.5000000 0.5061326 0.0860785), wk = 0.0030581 k( 145) = ( 0.5000000 0.5049061 0.0688628), wk = 0.0030581 k( 146) = ( 0.5000000 0.5036796 0.0516471), wk = 0.0030581 k( 147) = ( 0.5000000 0.5024530 0.0344314), wk = 0.0030581 k( 148) = ( 0.5000000 0.5012265 0.0172157), wk = 0.0030581 k( 149) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030581 k( 150) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030581 k( 151) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0030581 k( 152) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0030581 k( 153) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0030581 k( 154) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0030581 k( 155) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0030581 k( 156) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0030581 k( 157) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0030581 k( 158) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0030581 k( 159) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0030581 k( 160) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0030581 k( 161) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0030581 k( 162) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0030581 k( 163) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0030581 k( 164) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0030581 k( 165) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0030581 k( 166) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0030581 k( 167) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0030581 k( 168) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0030581 k( 169) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0030581 k( 170) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0030581 k( 171) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0030581 k( 172) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0030581 k( 173) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0030581 k( 174) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0030581 k( 175) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0030581 k( 176) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0030581 k( 177) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0030581 k( 178) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0030581 k( 179) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0030581 k( 180) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0030581 k( 181) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0030581 k( 182) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0030581 k( 183) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0030581 k( 184) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0030581 k( 185) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0030581 k( 186) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0030581 k( 187) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0030581 k( 188) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0030581 k( 189) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0030581 k( 190) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030581 k( 191) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030581 k( 192) = ( 0.0000000 0.5012265 0.0172157), wk = 0.0030581 k( 193) = ( 0.0000000 0.5024530 0.0344314), wk = 0.0030581 k( 194) = ( 0.0000000 0.5036796 0.0516471), wk = 0.0030581 k( 195) = ( 0.0000000 0.5049061 0.0688628), wk = 0.0030581 k( 196) = ( 0.0000000 0.5061326 0.0860785), wk = 0.0030581 k( 197) = ( 0.0000000 0.5073591 0.1032942), wk = 0.0030581 k( 198) = ( 0.0000000 0.5085857 0.1205098), wk = 0.0030581 k( 199) = ( 0.0000000 0.5098122 0.1377255), wk = 0.0030581 k( 200) = ( 0.0000000 0.5110387 0.1549412), wk = 0.0030581 k( 201) = ( 0.0000000 0.5122652 0.1721569), wk = 0.0030581 k( 202) = ( 0.0000000 0.5134917 0.1893726), wk = 0.0030581 k( 203) = ( 0.0000000 0.5147183 0.2065883), wk = 0.0030581 k( 204) = ( 0.0000000 0.5159448 0.2238040), wk = 0.0030581 k( 205) = ( 0.0000000 0.5171713 0.2410197), wk = 0.0030581 k( 206) = ( 0.0000000 0.5183978 0.2582354), wk = 0.0030581 k( 207) = ( 0.0000000 0.5196243 0.2754511), wk = 0.0030581 k( 208) = ( 0.0000000 0.5208509 0.2926668), wk = 0.0030581 k( 209) = ( 0.0000000 0.5220774 0.3098825), wk = 0.0030581 k( 210) = ( 0.0000000 0.5233039 0.3270981), wk = 0.0030581 k( 211) = ( 0.0000000 0.5245304 0.3443138), wk = 0.0030581 k( 212) = ( 0.0000000 0.5257570 0.3615295), wk = 0.0030581 k( 213) = ( 0.0000000 0.5269835 0.3787452), wk = 0.0030581 k( 214) = ( 0.0000000 0.5282100 0.3959609), wk = 0.0030581 k( 215) = ( 0.0000000 0.5294365 0.4131766), wk = 0.0030581 k( 216) = ( 0.0000000 0.5306630 0.4303923), wk = 0.0030581 k( 217) = ( 0.5000000 0.4693370 0.5696077), wk = 0.0030581 k( 218) = ( 0.5000000 0.4573027 0.5678229), wk = 0.0030581 k( 219) = ( 0.5000000 0.4452684 0.5660381), wk = 0.0030581 k( 220) = ( 0.5000000 0.4332341 0.5642533), wk = 0.0030581 k( 221) = ( 0.5000000 0.4211998 0.5624685), wk = 0.0030581 k( 222) = ( 0.5000000 0.4091656 0.5606836), wk = 0.0030581 k( 223) = ( 0.5000000 0.3971313 0.5588988), wk = 0.0030581 k( 224) = ( 0.5000000 0.3850970 0.5571140), wk = 0.0030581 k( 225) = ( 0.5000000 0.3730627 0.5553292), wk = 0.0030581 k( 226) = ( 0.5000000 0.3610284 0.5535444), wk = 0.0030581 k( 227) = ( 0.5000000 0.3489942 0.5517596), wk = 0.0030581 k( 228) = ( 0.5000000 0.3369599 0.5499748), wk = 0.0030581 k( 229) = ( 0.5000000 0.3249256 0.5481900), wk = 0.0030581 k( 230) = ( 0.5000000 0.3128913 0.5464051), wk = 0.0030581 k( 231) = ( 0.5000000 0.3008570 0.5446203), wk = 0.0030581 k( 232) = ( 0.5000000 0.2888228 0.5428355), wk = 0.0030581 k( 233) = ( 0.5000000 0.2767885 0.5410507), wk = 0.0030581 k( 234) = ( 0.5000000 0.2647542 0.5392659), wk = 0.0030581 k( 235) = ( 0.5000000 0.2527199 0.5374811), wk = 0.0030581 k( 236) = ( 0.5000000 0.2406856 0.5356963), wk = 0.0030581 k( 237) = ( 0.5000000 0.2286513 0.5339114), wk = 0.0030581 k( 238) = ( 0.5000000 0.2166171 0.5321266), wk = 0.0030581 k( 239) = ( 0.5000000 0.2045828 0.5303418), wk = 0.0030581 k( 240) = ( 0.5000000 0.1925485 0.5285570), wk = 0.0030581 k( 241) = ( 0.5000000 0.1805142 0.5267722), wk = 0.0030581 k( 242) = ( 0.5000000 0.1684799 0.5249874), wk = 0.0030581 k( 243) = ( 0.5000000 0.1564457 0.5232026), wk = 0.0030581 k( 244) = ( 0.5000000 0.1444114 0.5214178), wk = 0.0030581 k( 245) = ( 0.5000000 0.1323771 0.5196329), wk = 0.0030581 k( 246) = ( 0.5000000 0.1203428 0.5178481), wk = 0.0030581 k( 247) = ( 0.5000000 0.1083085 0.5160633), wk = 0.0030581 k( 248) = ( 0.5000000 0.0962742 0.5142785), wk = 0.0030581 k( 249) = ( 0.5000000 0.0842400 0.5124937), wk = 0.0030581 k( 250) = ( 0.5000000 0.0722057 0.5107089), wk = 0.0030581 k( 251) = ( 0.5000000 0.0601714 0.5089241), wk = 0.0030581 k( 252) = ( 0.5000000 0.0481371 0.5071393), wk = 0.0030581 k( 253) = ( 0.5000000 0.0361028 0.5053544), wk = 0.0030581 k( 254) = ( 0.5000000 0.0240686 0.5035696), wk = 0.0030581 k( 255) = ( 0.5000000 0.0120343 0.5017848), wk = 0.0030581 k( 256) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 257) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 258) = ( 0.5000000 0.0000000 0.4827586), wk = 0.0030581 k( 259) = ( 0.5000000 0.0000000 0.4655172), wk = 0.0030581 k( 260) = ( 0.5000000 0.0000000 0.4482759), wk = 0.0030581 k( 261) = ( 0.5000000 0.0000000 0.4310345), wk = 0.0030581 k( 262) = ( 0.5000000 0.0000000 0.4137931), wk = 0.0030581 k( 263) = ( 0.5000000 0.0000000 0.3965517), wk = 0.0030581 k( 264) = ( 0.5000000 0.0000000 0.3793103), wk = 0.0030581 k( 265) = ( 0.5000000 0.0000000 0.3620690), wk = 0.0030581 k( 266) = ( 0.5000000 0.0000000 0.3448276), wk = 0.0030581 k( 267) = ( 0.5000000 0.0000000 0.3275862), wk = 0.0030581 k( 268) = ( 0.5000000 0.0000000 0.3103448), wk = 0.0030581 k( 269) = ( 0.5000000 0.0000000 0.2931034), wk = 0.0030581 k( 270) = ( 0.5000000 0.0000000 0.2758621), wk = 0.0030581 k( 271) = ( 0.5000000 0.0000000 0.2586207), wk = 0.0030581 k( 272) = ( 0.5000000 0.0000000 0.2413793), wk = 0.0030581 k( 273) = ( 0.5000000 0.0000000 0.2241379), wk = 0.0030581 k( 274) = ( 0.5000000 0.0000000 0.2068966), wk = 0.0030581 k( 275) = ( 0.5000000 0.0000000 0.1896552), wk = 0.0030581 k( 276) = ( 0.5000000 0.0000000 0.1724138), wk = 0.0030581 k( 277) = ( 0.5000000 0.0000000 0.1551724), wk = 0.0030581 k( 278) = ( 0.5000000 0.0000000 0.1379310), wk = 0.0030581 k( 279) = ( 0.5000000 0.0000000 0.1206897), wk = 0.0030581 k( 280) = ( 0.5000000 0.0000000 0.1034483), wk = 0.0030581 k( 281) = ( 0.5000000 0.0000000 0.0862069), wk = 0.0030581 k( 282) = ( 0.5000000 0.0000000 0.0689655), wk = 0.0030581 k( 283) = ( 0.5000000 0.0000000 0.0517241), wk = 0.0030581 k( 284) = ( 0.5000000 0.0000000 0.0344828), wk = 0.0030581 k( 285) = ( 0.5000000 0.0000000 0.0172414), wk = 0.0030581 k( 286) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030581 k( 287) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 288) = ( 0.0125000 0.0000000 0.5000000), wk = 0.0030581 k( 289) = ( 0.0250000 0.0000000 0.5000000), wk = 0.0030581 k( 290) = ( 0.0375000 0.0000000 0.5000000), wk = 0.0030581 k( 291) = ( 0.0500000 0.0000000 0.5000000), wk = 0.0030581 k( 292) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0030581 k( 293) = ( 0.0750000 0.0000000 0.5000000), wk = 0.0030581 k( 294) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0030581 k( 295) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0030581 k( 296) = ( 0.1125000 0.0000000 0.5000000), wk = 0.0030581 k( 297) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0030581 k( 298) = ( 0.1375000 0.0000000 0.5000000), wk = 0.0030581 k( 299) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0030581 k( 300) = ( 0.1625000 0.0000000 0.5000000), wk = 0.0030581 k( 301) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0030581 k( 302) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0030581 k( 303) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0030581 k( 304) = ( 0.2125000 0.0000000 0.5000000), wk = 0.0030581 k( 305) = ( 0.2250000 0.0000000 0.5000000), wk = 0.0030581 k( 306) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0030581 k( 307) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0030581 k( 308) = ( 0.2625000 0.0000000 0.5000000), wk = 0.0030581 k( 309) = ( 0.2750000 0.0000000 0.5000000), wk = 0.0030581 k( 310) = ( 0.2875000 0.0000000 0.5000000), wk = 0.0030581 k( 311) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0030581 k( 312) = ( 0.3125000 0.0000000 0.5000000), wk = 0.0030581 k( 313) = ( 0.3250000 0.0000000 0.5000000), wk = 0.0030581 k( 314) = ( 0.3375000 0.0000000 0.5000000), wk = 0.0030581 k( 315) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0030581 k( 316) = ( 0.3625000 0.0000000 0.5000000), wk = 0.0030581 k( 317) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0030581 k( 318) = ( 0.3875000 0.0000000 0.5000000), wk = 0.0030581 k( 319) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0030581 k( 320) = ( 0.4125000 0.0000000 0.5000000), wk = 0.0030581 k( 321) = ( 0.4250000 0.0000000 0.5000000), wk = 0.0030581 k( 322) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0030581 k( 323) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0030581 k( 324) = ( 0.4625000 0.0000000 0.5000000), wk = 0.0030581 k( 325) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0030581 k( 326) = ( 0.4875000 0.0000000 0.5000000), wk = 0.0030581 k( 327) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 Dense grid: 36131 G-vectors FFT dimensions: ( 40, 36, 54) Smooth grid: 26845 G-vectors FFT dimensions: ( 36, 36, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 160, 44) NL pseudopotentials 0.12 Mb ( 80, 96) Each V/rho on FFT grid 0.04 Mb ( 2880) Each G-vector array 0.01 Mb ( 753) G-vector shells 0.01 Mb ( 728) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 160, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 96, 2, 44) The potential is recalculated from file : ./AgBr.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.4 secs Computing kpt #: 2 total cpu time spent up to now is 42.9 secs Computing kpt #: 3 total cpu time spent up to now is 44.2 secs Computing kpt #: 4 total cpu time spent up to now is 45.5 secs Computing kpt #: 5 total cpu time spent up to now is 46.7 secs Computing kpt #: 6 total cpu time spent up to now is 47.9 secs Computing kpt #: 7 total cpu time spent up to now is 49.0 secs Computing kpt #: 8 total cpu time spent up to now is 50.1 secs Computing kpt #: 9 total cpu time spent up to now is 51.3 secs Computing kpt #: 10 total cpu time spent up to now is 52.5 secs Computing kpt #: 11 total cpu time spent up to now is 53.4 secs Computing kpt #: 12 total cpu time spent up to now is 54.4 secs Computing kpt #: 13 total cpu time spent up to now is 55.3 secs Computing kpt #: 14 total cpu time spent up to now is 56.4 secs Computing kpt #: 15 total cpu time spent up to now is 57.4 secs Computing kpt #: 16 total cpu time spent up to now is 58.3 secs Computing kpt #: 17 total cpu time spent up to now is 59.2 secs Computing kpt #: 18 total cpu time spent up to now is 60.2 secs Computing kpt #: 19 total cpu time spent up to now is 61.0 secs Computing kpt #: 20 total cpu time spent up to now is 61.9 secs Computing kpt #: 21 total cpu time spent up to now is 62.8 secs Computing kpt #: 22 total cpu time spent up to now is 63.6 secs Computing kpt #: 23 total cpu time spent up to now is 64.4 secs Computing kpt #: 24 total cpu time spent up to now is 65.3 secs Computing kpt #: 25 total cpu time spent up to now is 66.1 secs Computing kpt #: 26 total cpu time spent up to now is 67.3 secs Computing kpt #: 27 total cpu time spent up to now is 68.2 secs Computing kpt #: 28 total cpu time spent up to now is 69.1 secs Computing kpt #: 29 total cpu time spent up to now is 69.9 secs Computing kpt #: 30 total cpu time spent up to now is 70.7 secs Computing kpt #: 31 total cpu time spent up to now is 71.6 secs Computing kpt #: 32 total cpu time spent up to now is 72.9 secs Computing kpt #: 33 total cpu time spent up to now is 74.1 secs Computing kpt #: 34 total cpu time spent up to now is 75.5 secs Computing kpt #: 35 total cpu time spent up to now is 76.3 secs Computing kpt #: 36 total cpu time spent up to now is 77.6 secs Computing kpt #: 37 total cpu time spent up to now is 78.7 secs Computing kpt #: 38 total cpu time spent up to now is 79.7 secs Computing kpt #: 39 total cpu time spent up to now is 80.8 secs Computing kpt #: 40 total cpu time spent up to now is 81.9 secs Computing kpt #: 41 total cpu time spent up to now is 83.6 secs Computing kpt #: 42 total cpu time spent up to now is 85.7 secs Computing kpt #: 43 total cpu time spent up to now is 86.7 secs Computing kpt #: 44 total cpu time spent up to now is 88.0 secs Computing kpt #: 45 total cpu time spent up to now is 88.9 secs Computing kpt #: 46 total cpu time spent up to now is 91.2 secs Computing kpt #: 47 total cpu time spent up to now is 92.2 secs Computing kpt #: 48 total cpu time spent up to now is 93.2 secs Computing kpt #: 49 total cpu time spent up to now is 94.1 secs Computing kpt #: 50 total cpu time spent up to now is 95.1 secs Computing kpt #: 51 total cpu time spent up to now is 96.0 secs Computing kpt #: 52 total cpu time spent up to now is 96.9 secs Computing kpt #: 53 total cpu time spent up to now is 97.9 secs Computing kpt #: 54 total cpu time spent up to now is 98.9 secs Computing kpt #: 55 total cpu time spent up to now is 99.9 secs Computing kpt #: 56 total cpu time spent up to now is 100.8 secs Computing kpt #: 57 total cpu time spent up to now is 101.8 secs Computing kpt #: 58 total cpu time spent up to now is 102.9 secs Computing kpt #: 59 total cpu time spent up to now is 104.3 secs Computing kpt #: 60 total cpu time spent up to now is 105.3 secs Computing kpt #: 61 total cpu time spent up to now is 106.3 secs Computing kpt #: 62 total cpu time spent up to now is 107.3 secs Computing kpt #: 63 total cpu time spent up to now is 108.3 secs Computing kpt #: 64 total cpu time spent up to now is 109.2 secs Computing kpt #: 65 total cpu time spent up to now is 110.4 secs Computing kpt #: 66 total cpu time spent up to now is 112.2 secs Computing kpt #: 67 total cpu time spent up to now is 113.1 secs Computing kpt #: 68 total cpu time spent up to now is 114.1 secs Computing kpt #: 69 total cpu time spent up to now is 115.2 secs Computing kpt #: 70 total cpu time spent up to now is 117.1 secs Computing kpt #: 71 total cpu time spent up to now is 118.3 secs Computing kpt #: 72 total cpu time spent up to now is 119.2 secs Computing kpt #: 73 total cpu time spent up to now is 120.1 secs Computing kpt #: 74 total cpu time spent up to now is 121.4 secs Computing kpt #: 75 total cpu time spent up to now is 123.1 secs Computing kpt #: 76 total cpu time spent up to now is 125.0 secs Computing kpt #: 77 total cpu time spent up to now is 126.3 secs Computing kpt #: 78 total cpu time spent up to now is 127.2 secs Computing kpt #: 79 total cpu time spent up to now is 128.1 secs Computing kpt #: 80 total cpu time spent up to now is 129.0 secs Computing kpt #: 81 total cpu time spent up to now is 130.0 secs Computing kpt #: 82 total cpu time spent up to now is 130.9 secs Computing kpt #: 83 total cpu time spent up to now is 131.8 secs Computing kpt #: 84 total cpu time spent up to now is 132.7 secs Computing kpt #: 85 total cpu time spent up to now is 133.6 secs Computing kpt #: 86 total cpu time spent up to now is 134.5 secs Computing kpt #: 87 total cpu time spent up to now is 135.3 secs Computing kpt #: 88 total cpu time spent up to now is 136.2 secs Computing kpt #: 89 total cpu time spent up to now is 137.0 secs Computing kpt #: 90 total cpu time spent up to now is 138.2 secs Computing kpt #: 91 total cpu time spent up to now is 139.7 secs Computing kpt #: 92 total cpu time spent up to now is 140.5 secs Computing kpt #: 93 total cpu time spent up to now is 141.4 secs Computing kpt #: 94 total cpu time spent up to now is 142.2 secs Computing kpt #: 95 total cpu time spent up to now is 143.3 secs Computing kpt #: 96 total cpu time spent up to now is 144.1 secs Computing kpt #: 97 total cpu time spent up to now is 144.9 secs Computing kpt #: 98 total cpu time spent up to now is 145.6 secs Computing kpt #: 99 total cpu time spent up to now is 146.3 secs Computing kpt #: 100 total cpu time spent up to now is 147.1 secs Computing kpt #: 101 total cpu time spent up to now is 148.0 secs Computing kpt #: 102 total cpu time spent up to now is 148.8 secs Computing kpt #: 103 total cpu time spent up to now is 149.6 secs Computing kpt #: 104 total cpu time spent up to now is 152.0 secs Computing kpt #: 105 total cpu time spent up to now is 153.1 secs Computing kpt #: 106 total cpu time spent up to now is 154.0 secs Computing kpt #: 107 total cpu time spent up to now is 154.8 secs Computing kpt #: 108 total cpu time spent up to now is 155.9 secs Computing kpt #: 109 total cpu time spent up to now is 156.8 secs Computing kpt #: 110 total cpu time spent up to now is 157.6 secs Computing kpt #: 111 total cpu time spent up to now is 158.6 secs Computing kpt #: 112 total cpu time spent up to now is 160.2 secs Computing kpt #: 113 total cpu time spent up to now is 161.4 secs Computing kpt #: 114 total cpu time spent up to now is 162.3 secs Computing kpt #: 115 total cpu time spent up to now is 163.2 secs Computing kpt #: 116 total cpu time spent up to now is 164.2 secs Computing kpt #: 117 total cpu time spent up to now is 165.1 secs Computing kpt #: 118 total cpu time spent up to now is 166.0 secs Computing kpt #: 119 total cpu time spent up to now is 166.8 secs Computing kpt #: 120 total cpu time spent up to now is 167.7 secs Computing kpt #: 121 total cpu time spent up to now is 168.7 secs Computing kpt #: 122 total cpu time spent up to now is 169.6 secs Computing kpt #: 123 total cpu time spent up to now is 170.4 secs Computing kpt #: 124 total cpu time spent up to now is 171.2 secs Computing kpt #: 125 total cpu time spent up to now is 172.0 secs Computing kpt #: 126 total cpu time spent up to now is 172.8 secs Computing kpt #: 127 total cpu time spent up to now is 173.5 secs Computing kpt #: 128 total cpu time spent up to now is 174.3 secs Computing kpt #: 129 total cpu time spent up to now is 175.1 secs Computing kpt #: 130 total cpu time spent up to now is 175.9 secs Computing kpt #: 131 total cpu time spent up to now is 176.6 secs Computing kpt #: 132 total cpu time spent up to now is 177.4 secs Computing kpt #: 133 total cpu time spent up to now is 178.1 secs Computing kpt #: 134 total cpu time spent up to now is 178.8 secs Computing kpt #: 135 total cpu time spent up to now is 179.5 secs Computing kpt #: 136 total cpu time spent up to now is 180.3 secs Computing kpt #: 137 total cpu time spent up to now is 181.0 secs Computing kpt #: 138 total cpu time spent up to now is 181.8 secs Computing kpt #: 139 total cpu time spent up to now is 182.8 secs Computing kpt #: 140 total cpu time spent up to now is 184.6 secs Computing kpt #: 141 total cpu time spent up to now is 186.2 secs Computing kpt #: 142 total cpu time spent up to now is 187.2 secs Computing kpt #: 143 total cpu time spent up to now is 188.3 secs Computing kpt #: 144 total cpu time spent up to now is 189.1 secs Computing kpt #: 145 total cpu time spent up to now is 189.8 secs Computing kpt #: 146 total cpu time spent up to now is 190.5 secs Computing kpt #: 147 total cpu time spent up to now is 191.2 secs Computing kpt #: 148 total cpu time spent up to now is 191.9 secs Computing kpt #: 149 total cpu time spent up to now is 192.6 secs Computing kpt #: 150 total cpu time spent up to now is 193.3 secs Computing kpt #: 151 total cpu time spent up to now is 194.0 secs Computing kpt #: 152 total cpu time spent up to now is 194.7 secs Computing kpt #: 153 total cpu time spent up to now is 195.4 secs Computing kpt #: 154 total cpu time spent up to now is 196.1 secs Computing kpt #: 155 total cpu time spent up to now is 196.9 secs Computing kpt #: 156 total cpu time spent up to now is 197.5 secs Computing kpt #: 157 total cpu time spent up to now is 198.4 secs Computing kpt #: 158 total cpu time spent up to now is 199.2 secs Computing kpt #: 159 total cpu time spent up to now is 199.9 secs Computing kpt #: 160 total cpu time spent up to now is 200.6 secs Computing kpt #: 161 total cpu time spent up to now is 201.4 secs Computing kpt #: 162 total cpu time spent up to now is 202.2 secs Computing kpt #: 163 total cpu time spent up to now is 203.0 secs Computing kpt #: 164 total cpu time spent up to now is 204.0 secs Computing kpt #: 165 total cpu time spent up to now is 204.9 secs Computing kpt #: 166 total cpu time spent up to now is 205.7 secs Computing kpt #: 167 total cpu time spent up to now is 206.5 secs Computing kpt #: 168 total cpu time spent up to now is 207.5 secs Computing kpt #: 169 total cpu time spent up to now is 208.3 secs Computing kpt #: 170 total cpu time spent up to now is 209.2 secs Computing kpt #: 171 total cpu time spent up to now is 210.1 secs Computing kpt #: 172 total cpu time spent up to now is 212.7 secs Computing kpt #: 173 total cpu time spent up to now is 214.0 secs Computing kpt #: 174 total cpu time spent up to now is 214.9 secs Computing kpt #: 175 total cpu time spent up to now is 215.7 secs Computing kpt #: 176 total cpu time spent up to now is 217.7 secs Computing kpt #: 177 total cpu time spent up to now is 219.8 secs Computing kpt #: 178 total cpu time spent up to now is 222.2 secs Computing kpt #: 179 total cpu time spent up to now is 224.7 secs Computing kpt #: 180 total cpu time spent up to now is 227.4 secs Computing kpt #: 181 total cpu time spent up to now is 228.5 secs Computing kpt #: 182 total cpu time spent up to now is 229.3 secs Computing kpt #: 183 total cpu time spent up to now is 230.1 secs Computing kpt #: 184 total cpu time spent up to now is 230.8 secs Computing kpt #: 185 total cpu time spent up to now is 231.6 secs Computing kpt #: 186 total cpu time spent up to now is 232.4 secs Computing kpt #: 187 total cpu time spent up to now is 233.2 secs Computing kpt #: 188 total cpu time spent up to now is 233.9 secs Computing kpt #: 189 total cpu time spent up to now is 234.7 secs Computing kpt #: 190 total cpu time spent up to now is 235.5 secs Computing kpt #: 191 total cpu time spent up to now is 236.3 secs Computing kpt #: 192 total cpu time spent up to now is 237.1 secs Computing kpt #: 193 total cpu time spent up to now is 237.8 secs Computing kpt #: 194 total cpu time spent up to now is 238.6 secs Computing kpt #: 195 total cpu time spent up to now is 239.3 secs Computing kpt #: 196 total cpu time spent up to now is 240.1 secs Computing kpt #: 197 total cpu time spent up to now is 241.0 secs Computing kpt #: 198 total cpu time spent up to now is 241.8 secs Computing kpt #: 199 total cpu time spent up to now is 242.6 secs Computing kpt #: 200 total cpu time spent up to now is 243.5 secs Computing kpt #: 201 total cpu time spent up to now is 244.3 secs Computing kpt #: 202 total cpu time spent up to now is 245.2 secs Computing kpt #: 203 total cpu time spent up to now is 246.1 secs Computing kpt #: 204 total cpu time spent up to now is 246.9 secs Computing kpt #: 205 total cpu time spent up to now is 247.9 secs Computing kpt #: 206 total cpu time spent up to now is 248.9 secs Computing kpt #: 207 total cpu time spent up to now is 249.8 secs Computing kpt #: 208 total cpu time spent up to now is 250.8 secs Computing kpt #: 209 total cpu time spent up to now is 251.7 secs Computing kpt #: 210 total cpu time spent up to now is 253.6 secs Computing kpt #: 211 total cpu time spent up to now is 254.9 secs Computing kpt #: 212 total cpu time spent up to now is 256.2 secs Computing kpt #: 213 total cpu time spent up to now is 257.2 secs Computing kpt #: 214 total cpu time spent up to now is 258.1 secs Computing kpt #: 215 total cpu time spent up to now is 259.1 secs Computing kpt #: 216 total cpu time spent up to now is 260.4 secs Computing kpt #: 217 total cpu time spent up to now is 262.9 secs Computing kpt #: 218 total cpu time spent up to now is 265.8 secs Computing kpt #: 219 total cpu time spent up to now is 268.7 secs Computing kpt #: 220 total cpu time spent up to now is 270.1 secs Computing kpt #: 221 total cpu time spent up to now is 270.9 secs Computing kpt #: 222 total cpu time spent up to now is 271.6 secs Computing kpt #: 223 total cpu time spent up to now is 272.4 secs Computing kpt #: 224 total cpu time spent up to now is 273.2 secs Computing kpt #: 225 total cpu time spent up to now is 274.0 secs Computing kpt #: 226 total cpu time spent up to now is 274.8 secs Computing kpt #: 227 total cpu time spent up to now is 275.6 secs Computing kpt #: 228 total cpu time spent up to now is 276.3 secs Computing kpt #: 229 total cpu time spent up to now is 277.1 secs Computing kpt #: 230 total cpu time spent up to now is 278.0 secs Computing kpt #: 231 total cpu time spent up to now is 278.8 secs Computing kpt #: 232 total cpu time spent up to now is 279.5 secs Computing kpt #: 233 total cpu time spent up to now is 280.2 secs Computing kpt #: 234 total cpu time spent up to now is 281.0 secs Computing kpt #: 235 total cpu time spent up to now is 281.8 secs Computing kpt #: 236 total cpu time spent up to now is 282.6 secs Computing kpt #: 237 total cpu time spent up to now is 283.4 secs Computing kpt #: 238 total cpu time spent up to now is 284.1 secs Computing kpt #: 239 total cpu time spent up to now is 284.8 secs Computing kpt #: 240 total cpu time spent up to now is 285.6 secs Computing kpt #: 241 total cpu time spent up to now is 286.3 secs Computing kpt #: 242 total cpu time spent up to now is 287.1 secs Computing kpt #: 243 total cpu time spent up to now is 287.9 secs Computing kpt #: 244 total cpu time spent up to now is 288.6 secs Computing kpt #: 245 total cpu time spent up to now is 289.6 secs Computing kpt #: 246 total cpu time spent up to now is 290.4 secs Computing kpt #: 247 total cpu time spent up to now is 291.2 secs Computing kpt #: 248 total cpu time spent up to now is 292.1 secs Computing kpt #: 249 total cpu time spent up to now is 293.1 secs Computing kpt #: 250 total cpu time spent up to now is 294.8 secs Computing kpt #: 251 total cpu time spent up to now is 295.8 secs Computing kpt #: 252 total cpu time spent up to now is 298.5 secs Computing kpt #: 253 total cpu time spent up to now is 299.8 secs Computing kpt #: 254 total cpu time spent up to now is 300.8 secs Computing kpt #: 255 total cpu time spent up to now is 301.8 secs Computing kpt #: 256 total cpu time spent up to now is 302.8 secs Computing kpt #: 257 total cpu time spent up to now is 303.9 secs Computing kpt #: 258 total cpu time spent up to now is 306.3 secs Computing kpt #: 259 total cpu time spent up to now is 309.1 secs Computing kpt #: 260 total cpu time spent up to now is 312.8 secs Computing kpt #: 261 total cpu time spent up to now is 314.1 secs Computing kpt #: 262 total cpu time spent up to now is 315.0 secs Computing kpt #: 263 total cpu time spent up to now is 315.9 secs Computing kpt #: 264 total cpu time spent up to now is 316.8 secs Computing kpt #: 265 total cpu time spent up to now is 317.7 secs Computing kpt #: 266 total cpu time spent up to now is 318.6 secs Computing kpt #: 267 total cpu time spent up to now is 319.5 secs Computing kpt #: 268 total cpu time spent up to now is 320.4 secs Computing kpt #: 269 total cpu time spent up to now is 321.2 secs Computing kpt #: 270 total cpu time spent up to now is 322.1 secs Computing kpt #: 271 total cpu time spent up to now is 322.8 secs Computing kpt #: 272 total cpu time spent up to now is 323.6 secs Computing kpt #: 273 total cpu time spent up to now is 324.4 secs Computing kpt #: 274 total cpu time spent up to now is 325.2 secs Computing kpt #: 275 total cpu time spent up to now is 325.9 secs Computing kpt #: 276 total cpu time spent up to now is 326.6 secs Computing kpt #: 277 total cpu time spent up to now is 327.4 secs Computing kpt #: 278 total cpu time spent up to now is 328.1 secs Computing kpt #: 279 total cpu time spent up to now is 328.8 secs Computing kpt #: 280 total cpu time spent up to now is 329.6 secs Computing kpt #: 281 total cpu time spent up to now is 330.4 secs Computing kpt #: 282 total cpu time spent up to now is 331.2 secs Computing kpt #: 283 total cpu time spent up to now is 332.0 secs Computing kpt #: 284 total cpu time spent up to now is 332.7 secs Computing kpt #: 285 total cpu time spent up to now is 333.5 secs Computing kpt #: 286 total cpu time spent up to now is 334.2 secs Computing kpt #: 287 total cpu time spent up to now is 335.0 secs Computing kpt #: 288 total cpu time spent up to now is 336.3 secs Computing kpt #: 289 total cpu time spent up to now is 337.8 secs Computing kpt #: 290 total cpu time spent up to now is 339.2 secs Computing kpt #: 291 total cpu time spent up to now is 341.4 secs Computing kpt #: 292 total cpu time spent up to now is 342.4 secs Computing kpt #: 293 total cpu time spent up to now is 343.5 secs Computing kpt #: 294 total cpu time spent up to now is 344.6 secs Computing kpt #: 295 total cpu time spent up to now is 346.0 secs Computing kpt #: 296 total cpu time spent up to now is 347.7 secs Computing kpt #: 297 total cpu time spent up to now is 348.7 secs Computing kpt #: 298 total cpu time spent up to now is 350.7 secs Computing kpt #: 299 total cpu time spent up to now is 353.5 secs Computing kpt #: 300 total cpu time spent up to now is 354.5 secs Computing kpt #: 301 total cpu time spent up to now is 355.3 secs Computing kpt #: 302 total cpu time spent up to now is 356.1 secs Computing kpt #: 303 total cpu time spent up to now is 357.4 secs Computing kpt #: 304 total cpu time spent up to now is 358.2 secs Computing kpt #: 305 total cpu time spent up to now is 359.0 secs Computing kpt #: 306 total cpu time spent up to now is 359.8 secs Computing kpt #: 307 total cpu time spent up to now is 360.7 secs Computing kpt #: 308 total cpu time spent up to now is 361.5 secs Computing kpt #: 309 total cpu time spent up to now is 362.4 secs Computing kpt #: 310 total cpu time spent up to now is 363.2 secs Computing kpt #: 311 total cpu time spent up to now is 364.0 secs Computing kpt #: 312 total cpu time spent up to now is 364.9 secs Computing kpt #: 313 total cpu time spent up to now is 365.8 secs Computing kpt #: 314 total cpu time spent up to now is 366.7 secs Computing kpt #: 315 total cpu time spent up to now is 367.7 secs Computing kpt #: 316 total cpu time spent up to now is 368.6 secs Computing kpt #: 317 total cpu time spent up to now is 369.5 secs Computing kpt #: 318 total cpu time spent up to now is 370.5 secs Computing kpt #: 319 total cpu time spent up to now is 371.4 secs Computing kpt #: 320 total cpu time spent up to now is 372.3 secs Computing kpt #: 321 total cpu time spent up to now is 373.4 secs Computing kpt #: 322 total cpu time spent up to now is 374.3 secs Computing kpt #: 323 total cpu time spent up to now is 375.3 secs Computing kpt #: 324 total cpu time spent up to now is 376.3 secs Computing kpt #: 325 total cpu time spent up to now is 377.3 secs Computing kpt #: 326 total cpu time spent up to now is 378.4 secs Computing kpt #: 327 total cpu time spent up to now is 380.4 secs ethr = 2.78E-11, avg # of iterations = 23.8 total cpu time spent up to now is 380.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3363 PWs) bands (ev): -7.3632 -7.3632 -6.3711 -6.3711 3.1371 3.1371 4.2125 4.2125 4.5122 4.5122 4.7014 4.7014 4.9715 4.9715 5.0949 5.0949 5.1980 5.1980 5.2931 5.2931 5.4910 5.4910 5.6710 5.6710 5.8532 5.8532 5.8548 5.8548 6.0628 6.0628 6.3430 6.3430 6.7264 6.7264 7.0347 7.0347 8.9237 8.9237 10.9864 10.9864 15.0253 15.0253 17.3814 17.3814 k = 0.0000 0.0000 0.0125 ( 3360 PWs) bands (ev): -7.3628 -7.3628 -6.3714 -6.3714 3.1354 3.1354 4.2120 4.2120 4.5112 4.5112 4.7020 4.7020 4.9710 4.9710 5.0918 5.0918 5.1983 5.1983 5.2903 5.2903 5.4857 5.4857 5.6728 5.6728 5.8349 5.8349 5.8682 5.8682 6.0766 6.0766 6.3461 6.3461 6.7263 6.7263 7.0344 7.0344 8.9284 8.9284 10.9898 10.9898 15.0259 15.0259 17.3736 17.3736 k = 0.0000 0.0000 0.0250 ( 3357 PWs) bands (ev): -7.3616 -7.3616 -6.3722 -6.3722 3.1303 3.1303 4.2103 4.2103 4.5083 4.5083 4.7037 4.7037 4.9694 4.9694 5.0819 5.0819 5.1988 5.1988 5.2820 5.2820 5.4730 5.4730 5.6774 5.6774 5.8132 5.8132 5.8797 5.8797 6.1112 6.1112 6.3563 6.3563 6.7260 6.7260 7.0334 7.0334 8.9424 8.9424 11.0000 11.0000 15.0278 15.0278 17.3501 17.3501 k = 0.0000 0.0000 0.0375 ( 3360 PWs) bands (ev): -7.3595 -7.3595 -6.3737 -6.3737 3.1220 3.1220 4.2075 4.2075 4.5035 4.5035 4.7064 4.7064 4.9661 4.9661 5.0639 5.0639 5.1980 5.1980 5.2691 5.2691 5.4599 5.4599 5.6832 5.6832 5.7927 5.7927 5.8912 5.8912 6.1543 6.1543 6.3753 6.3753 6.7257 6.7257 7.0319 7.0319 8.9657 8.9657 11.0170 11.0170 15.0309 15.0309 17.3101 17.3101 k = 0.0000 0.0000 0.0501 ( 3363 PWs) bands (ev): -7.3566 -7.3566 -6.3756 -6.3756 3.1108 3.1108 4.2037 4.2037 4.4970 4.4970 4.7095 4.7095 4.9591 4.9591 5.0377 5.0377 5.1930 5.1930 5.2568 5.2568 5.4518 5.4518 5.6888 5.6888 5.7763 5.7763 5.9039 5.9039 6.1958 6.1958 6.4057 6.4057 6.7253 6.7253 7.0298 7.0298 8.9983 8.9983 11.0405 11.0405 15.0353 15.0353 17.2533 17.2533 k = 0.0000 0.0000 0.0626 ( 3369 PWs) bands (ev): -7.3529 -7.3529 -6.3781 -6.3781 3.0969 3.0969 4.1989 4.1989 4.4888 4.4888 4.7125 4.7125 4.9419 4.9419 5.0087 5.0087 5.1821 5.1821 5.2514 5.2514 5.4501 5.4501 5.6920 5.6920 5.7659 5.7659 5.9177 5.9177 6.2300 6.2300 6.4482 6.4482 6.7253 6.7253 7.0272 7.0272 9.0404 9.0404 11.0705 11.0705 15.0409 15.0409 17.1797 17.1797 k = 0.0000 0.0000 0.0751 ( 3369 PWs) bands (ev): -7.3484 -7.3484 -6.3812 -6.3812 3.0808 3.0808 4.1932 4.1932 4.4788 4.4788 4.7141 4.7141 4.9036 4.9036 4.9901 4.9901 5.1680 5.1680 5.2530 5.2530 5.4535 5.4535 5.6910 5.6910 5.7635 5.7635 5.9325 5.9325 6.2564 6.2564 6.4999 6.4999 6.7262 6.7262 7.0243 7.0243 9.0920 9.0920 11.1068 11.1068 15.0476 15.0476 17.0897 17.0897 k = 0.0000 0.0000 0.0876 ( 3370 PWs) bands (ev): -7.3432 -7.3432 -6.3848 -6.3848 3.0629 3.0629 4.1867 4.1867 4.4667 4.4667 4.7112 4.7112 4.8512 4.8512 4.9817 4.9817 5.1537 5.1537 5.2587 5.2587 5.4602 5.4602 5.6852 5.6852 5.7691 5.7691 5.9480 5.9480 6.2774 6.2774 6.5549 6.5549 6.7294 6.7294 7.0211 7.0211 9.1530 9.1530 11.1491 11.1491 15.0555 15.0555 16.9838 16.9838 k = 0.0000 0.0000 0.1001 ( 3372 PWs) bands (ev): -7.3373 -7.3373 -6.3888 -6.3888 3.0438 3.0438 4.1793 4.1793 4.4516 4.4516 4.6956 4.6956 4.8036 4.8036 4.9773 4.9773 5.1403 5.1403 5.2666 5.2666 5.4687 5.4687 5.6765 5.6765 5.7807 5.7807 5.9638 5.9638 6.2954 6.2954 6.6060 6.6060 6.7382 6.7382 7.0178 7.0178 9.2236 9.2236 11.1971 11.1971 15.0645 15.0645 16.8629 16.8629 k = 0.0000 0.0000 0.1126 ( 3373 PWs) bands (ev): -7.3308 -7.3308 -6.3934 -6.3934 3.0238 3.0238 4.1712 4.1712 4.4318 4.4318 4.6564 4.6564 4.7786 4.7786 4.9746 4.9746 5.1277 5.1277 5.2757 5.2757 5.4781 5.4781 5.6667 5.6667 5.7963 5.7963 5.9800 5.9800 6.3121 6.3121 6.6438 6.6438 6.7596 6.7596 7.0145 7.0145 9.3035 9.3035 11.2504 11.2504 15.0744 15.0744 16.7278 16.7278 k = 0.0000 0.0000 0.1251 ( 3375 PWs) bands (ev): -7.3237 -7.3237 -6.3983 -6.3983 3.0034 3.0034 4.1621 4.1621 4.4042 4.4042 4.6043 4.6043 4.7716 4.7716 4.9727 4.9727 5.1157 5.1157 5.2856 5.2856 5.4875 5.4875 5.6568 5.6568 5.8145 5.8145 5.9964 5.9964 6.3284 6.3284 6.6629 6.6629 6.7969 6.7969 7.0114 7.0114 9.3928 9.3928 11.3086 11.3086 15.0852 15.0852 16.5797 16.5797 k = 0.0000 0.0000 0.1376 ( 3377 PWs) bands (ev): -7.3161 -7.3161 -6.4037 -6.4037 2.9832 2.9832 4.1519 4.1519 4.3648 4.3648 4.5566 4.5566 4.7711 4.7711 4.9716 4.9716 5.1041 5.1041 5.2960 5.2960 5.4965 5.4965 5.6473 5.6473 5.8346 5.8346 6.0129 6.0129 6.3446 6.3446 6.6696 6.6696 6.8429 6.8429 7.0088 7.0088 9.4911 9.4911 11.3712 11.3712 15.0969 15.0969 16.4198 16.4198 k = 0.0000 0.0000 0.1502 ( 3377 PWs) bands (ev): -7.3080 -7.3080 -6.4094 -6.4094 2.9634 2.9634 4.1399 4.1399 4.3131 4.3131 4.5207 4.5207 4.7728 4.7728 4.9710 4.9710 5.0928 5.0928 5.3067 5.3067 5.5045 5.5045 5.6384 5.6384 5.8561 5.8561 6.0295 6.0295 6.3610 6.3610 6.6705 6.6705 6.8893 6.8893 7.0077 7.0077 9.5984 9.5984 11.4376 11.4376 15.1093 15.1093 16.2495 16.2495 k = 0.0000 0.0000 0.1627 ( 3373 PWs) bands (ev): -7.2995 -7.2995 -6.4155 -6.4155 2.9445 2.9445 4.1238 4.1238 4.2544 4.2544 4.4954 4.4954 4.7751 4.7751 4.9711 4.9711 5.0818 5.0818 5.3175 5.3175 5.5115 5.5115 5.6302 5.6302 5.8784 5.8784 6.0461 6.0461 6.3774 6.3774 6.6689 6.6689 6.9303 6.9303 7.0106 7.0106 9.7141 9.7141 11.5072 11.5072 15.1224 15.1224 16.0701 16.0701 k = 0.0000 0.0000 0.1752 ( 3374 PWs) bands (ev): -7.2907 -7.2907 -6.4218 -6.4218 2.9267 2.9267 4.0976 4.0976 4.2002 4.2002 4.4769 4.4769 4.7773 4.7773 4.9717 4.9717 5.0712 5.0712 5.3282 5.3282 5.5173 5.5173 5.6228 5.6228 5.9011 5.9011 6.0626 6.0626 6.3940 6.3940 6.6660 6.6660 6.9579 6.9579 7.0239 7.0239 9.8381 9.8381 11.5794 11.5794 15.1357 15.1357 15.8831 15.8831 k = 0.0000 0.0000 0.1877 ( 3368 PWs) bands (ev): -7.2817 -7.2817 -6.4283 -6.4283 2.9105 2.9105 4.0522 4.0522 4.1632 4.1632 4.4626 4.4626 4.7793 4.7793 4.9729 4.9729 5.0610 5.0610 5.3388 5.3388 5.5218 5.5218 5.6162 5.6162 5.9237 5.9237 6.0792 6.0792 6.4104 6.4104 6.6626 6.6626 6.9682 6.9682 7.0512 7.0512 9.9698 9.9698 11.6533 11.6533 15.1491 15.1491 15.6901 15.6901 k = 0.0000 0.0000 0.2002 ( 3366 PWs) bands (ev): -7.2726 -7.2726 -6.4350 -6.4350 2.8960 2.8960 3.9911 3.9911 4.1423 4.1423 4.4508 4.4508 4.7808 4.7808 4.9744 4.9744 5.0512 5.0512 5.3492 5.3492 5.5250 5.5250 5.6104 5.6104 5.9459 5.9459 6.0955 6.0955 6.4265 6.4265 6.6590 6.6590 6.9694 6.9694 7.0839 7.0839 10.1087 10.1087 11.7282 11.7282 15.1615 15.1615 15.4930 15.4930 k = 0.0000 0.0000 0.2127 ( 3362 PWs) bands (ev): -7.2635 -7.2635 -6.4417 -6.4417 2.8834 2.8834 3.9243 3.9243 4.1287 4.1287 4.4407 4.4407 4.7819 4.7819 4.9765 4.9765 5.0419 5.0419 5.3593 5.3593 5.5271 5.5271 5.6054 5.6054 5.9674 5.9674 6.1115 6.1115 6.4419 6.4419 6.6557 6.6557 6.9674 6.9674 7.1162 7.1162 10.2544 10.2544 11.8031 11.8031 15.1667 15.1667 15.2993 15.2993 k = 0.0000 0.0000 0.2252 ( 3360 PWs) bands (ev): -7.2545 -7.2545 -6.4484 -6.4484 2.8730 2.8730 3.8572 3.8572 4.1183 4.1183 4.4318 4.4318 4.7826 4.7826 4.9787 4.9787 5.0331 5.0331 5.3690 5.3690 5.5280 5.5280 5.6012 5.6012 5.9879 5.9879 6.1272 6.1272 6.4564 6.4564 6.6528 6.6528 6.9642 6.9642 7.1462 7.1462 10.4061 10.4061 11.8772 11.8772 15.0653 15.0653 15.2092 15.2092 k = 0.0000 0.0000 0.2378 ( 3362 PWs) bands (ev): -7.2457 -7.2457 -6.4550 -6.4550 2.8646 2.8646 3.7919 3.7919 4.1095 4.1095 4.4240 4.4240 4.7829 4.7829 4.9811 4.9811 5.0250 5.0250 5.3782 5.3782 5.5280 5.5280 5.5976 5.5976 6.0072 6.0072 6.1423 6.1423 6.4694 6.4694 6.6508 6.6508 6.9602 6.9602 7.1734 7.1734 10.5633 10.5633 11.9494 11.9494 14.8659 14.8659 15.2152 15.2152 k = 0.0000 0.0000 0.2503 ( 3365 PWs) bands (ev): -7.2372 -7.2372 -6.4613 -6.4613 2.8585 2.8585 3.7295 3.7295 4.1018 4.1018 4.4171 4.4171 4.7829 4.7829 4.9835 4.9835 5.0176 5.0176 5.3869 5.3869 5.5271 5.5271 5.5947 5.5947 6.0252 6.0252 6.1568 6.1568 6.4807 6.4807 6.6499 6.6499 6.9559 6.9559 7.1978 7.1978 10.7251 10.7251 12.0187 12.0187 14.6598 14.6598 15.2271 15.2271 k = 0.0000 0.0000 0.2628 ( 3365 PWs) bands (ev): -7.2292 -7.2292 -6.4674 -6.4674 2.8543 2.8543 3.6710 3.6710 4.0951 4.0951 4.4109 4.4109 4.7826 4.7826 4.9858 4.9858 5.0111 5.0111 5.3951 5.3951 5.5258 5.5258 5.5923 5.5923 6.0416 6.0416 6.1704 6.1704 6.4899 6.4899 6.6505 6.6505 6.9513 6.9513 7.2192 7.2192 10.8907 10.8907 12.0839 12.0839 14.4534 14.4534 15.2393 15.2393 k = 0.0000 0.0000 0.2753 ( 3365 PWs) bands (ev): -7.2218 -7.2218 -6.4731 -6.4731 2.8522 2.8522 3.6170 3.6170 4.0892 4.0892 4.4056 4.4056 4.7822 4.7822 4.9874 4.9874 5.0059 5.0059 5.4026 5.4026 5.5240 5.5240 5.5903 5.5903 6.0565 6.0565 6.1830 6.1830 6.4970 6.4970 6.6524 6.6524 6.9468 6.9468 7.2379 7.2379 11.0589 11.0589 12.1438 12.1438 14.2490 14.2490 15.2511 15.2511 k = 0.0000 0.0000 0.2878 ( 3360 PWs) bands (ev): -7.2150 -7.2150 -6.4783 -6.4783 2.8518 2.8518 3.5682 3.5682 4.0840 4.0840 4.4009 4.4009 4.7817 4.7817 4.9879 4.9879 5.0025 5.0025 5.4094 5.4094 5.5219 5.5219 5.5886 5.5886 6.0697 6.0697 6.1944 6.1944 6.5018 6.5018 6.6556 6.6556 6.9423 6.9423 7.2540 7.2540 11.2283 11.2283 12.1973 12.1973 14.0489 14.0489 15.2621 15.2621 k = 0.0000 0.0000 0.3003 ( 3359 PWs) bands (ev): -7.2091 -7.2091 -6.4828 -6.4828 2.8528 2.8528 3.5251 3.5251 4.0797 4.0797 4.3970 4.3970 4.7812 4.7812 4.9867 4.9867 5.0012 5.0012 5.4154 5.4154 5.5197 5.5197 5.5873 5.5873 6.0811 6.0811 6.2044 6.2044 6.5049 6.5049 6.6597 6.6597 6.9380 6.9380 7.2674 7.2674 11.3967 11.3967 12.2429 12.2429 13.8557 13.8557 15.2718 15.2718 k = 0.0000 0.0000 0.3128 ( 3368 PWs) bands (ev): -7.2041 -7.2041 -6.4867 -6.4867 2.8546 2.8546 3.4884 3.4884 4.0761 4.0761 4.3938 4.3938 4.7807 4.7807 4.9845 4.9845 5.0015 5.0015 5.4206 5.4206 5.5177 5.5177 5.5862 5.5862 6.0905 6.0905 6.2129 6.2129 6.5064 6.5064 6.6641 6.6641 6.9340 6.9340 7.2781 7.2781 11.5608 11.5608 12.2790 12.2790 13.6736 13.6736 15.2801 15.2801 k = 0.0000 0.0000 0.3253 ( 3371 PWs) bands (ev): -7.2000 -7.2000 -6.4898 -6.4898 2.8569 2.8569 3.4588 3.4588 4.0733 4.0733 4.3913 4.3913 4.7802 4.7802 4.9822 4.9822 5.0023 5.0023 5.4248 5.4248 5.5158 5.5158 5.5853 5.5853 6.0979 6.0979 6.2197 6.2197 6.5069 6.5069 6.6683 6.6683 6.9307 6.9307 7.2865 7.2865 11.7153 11.7153 12.3038 12.3038 13.5092 13.5092 15.2868 15.2868 k = 0.0000 0.0000 0.3379 ( 3366 PWs) bands (ev): -7.1971 -7.1971 -6.4921 -6.4921 2.8591 2.8591 3.4371 3.4371 4.0713 4.0713 4.3895 4.3895 4.7798 4.7798 4.9804 4.9804 5.0031 5.0031 5.4279 5.4279 5.5144 5.5144 5.5848 5.5848 6.1034 6.1034 6.2247 6.2247 6.5070 6.5070 6.6718 6.6718 6.9282 6.9282 7.2924 7.2924 11.8509 11.8509 12.3158 12.3158 13.3728 13.3728 15.2917 15.2917 k = 0.0000 0.0000 0.3504 ( 3362 PWs) bands (ev): -7.1953 -7.1953 -6.4935 -6.4935 2.8606 2.8606 3.4238 3.4238 4.0701 4.0701 4.3885 4.3885 4.7796 4.7796 4.9793 4.9793 5.0036 5.0036 5.4298 5.4298 5.5135 5.5135 5.5845 5.5845 6.1067 6.1067 6.2277 6.2277 6.5070 6.5070 6.6740 6.6740 6.9266 6.9266 7.2960 7.2960 11.9509 11.9509 12.3159 12.3159 13.2795 13.2795 15.2947 15.2947 k = 0.0000 0.0000 0.3629 ( 3364 PWs) bands (ev): -7.1947 -7.1947 -6.4940 -6.4940 2.8612 2.8612 3.4193 3.4193 4.0697 4.0697 4.3882 4.3882 4.7795 4.7795 4.9789 4.9789 5.0038 5.0038 5.4305 5.4305 5.5133 5.5133 5.5844 5.5844 6.1077 6.1077 6.2287 6.2287 6.5069 6.5069 6.6748 6.6748 6.9261 6.9261 7.2971 7.2971 11.9896 11.9896 12.3132 12.3132 13.2458 13.2458 15.2957 15.2957 k = 0.0000 0.0000 0.3629 ( 3364 PWs) bands (ev): -7.1947 -7.1947 -6.4940 -6.4940 2.8612 2.8612 3.4193 3.4193 4.0697 4.0697 4.3882 4.3882 4.7795 4.7795 4.9789 4.9789 5.0038 5.0038 5.4305 5.4305 5.5133 5.5133 5.5844 5.5844 6.1077 6.1077 6.2287 6.2287 6.5069 6.5069 6.6748 6.6748 6.9261 6.9261 7.2971 7.2971 11.9896 11.9896 12.3132 12.3132 13.2458 13.2458 15.2957 15.2957 k = 0.0000 0.0125 0.3629 ( 3364 PWs) bands (ev): -7.1942 -7.1942 -6.4938 -6.4938 2.8616 2.8616 3.4167 3.4167 4.0688 4.0688 4.3872 4.3872 4.7782 4.7782 4.9774 4.9774 5.0057 5.0057 5.4277 5.4277 5.5105 5.5105 5.5859 5.5859 6.1063 6.1063 6.2335 6.2335 6.5081 6.5081 6.6643 6.6643 6.9283 6.9283 7.3098 7.3098 11.9883 11.9883 12.3162 12.3162 13.2485 13.2485 15.2978 15.2978 k = 0.0000 0.0251 0.3629 ( 3368 PWs) bands (ev): -7.1925 -7.1925 -6.4933 -6.4933 2.8628 2.8628 3.4089 3.4089 4.0664 4.0664 4.3841 4.3841 4.7743 4.7743 4.9733 4.9733 5.0109 5.0109 5.4189 5.4189 5.5045 5.5045 5.5897 5.5897 6.1018 6.1018 6.2469 6.2469 6.5099 6.5099 6.6390 6.6390 6.9341 6.9341 7.3453 7.3453 11.9843 11.9843 12.3252 12.3252 13.2565 13.2565 15.3040 15.3040 k = 0.0000 0.0376 0.3629 ( 3367 PWs) bands (ev): -7.1897 -7.1897 -6.4926 -6.4926 2.8648 2.8648 3.3960 3.3960 4.0622 4.0622 4.3794 4.3794 4.7679 4.7679 4.9669 4.9669 5.0186 5.0186 5.4036 5.4036 5.4987 5.4987 5.5943 5.5943 6.0943 6.0943 6.2644 6.2644 6.5069 6.5069 6.6148 6.6148 6.9423 6.9423 7.3973 7.3973 11.9776 11.9776 12.3402 12.3402 13.2699 13.2699 15.3143 15.3143 k = 0.0000 0.0501 0.3629 ( 3367 PWs) bands (ev): -7.1858 -7.1858 -6.4915 -6.4915 2.8676 2.8676 3.3781 3.3781 4.0564 4.0564 4.3731 4.3731 4.7587 4.7587 4.9577 4.9577 5.0283 5.0283 5.3830 5.3830 5.4950 5.4950 5.5990 5.5990 6.0838 6.0838 6.2762 6.2762 6.4969 6.4969 6.6086 6.6086 6.9525 6.9525 7.4598 7.4598 11.9683 11.9683 12.3608 12.3608 13.2886 13.2886 15.3288 15.3288 k = 0.0000 0.0627 0.3629 ( 3367 PWs) bands (ev): -7.1807 -7.1807 -6.4901 -6.4901 2.8711 2.8711 3.3557 3.3557 4.0489 4.0489 4.3656 4.3656 4.7470 4.7470 4.9450 4.9450 5.0395 5.0395 5.3595 5.3595 5.4935 5.4935 5.6036 5.6036 6.0706 6.0706 6.2670 6.2670 6.4976 6.4976 6.6208 6.6208 6.9645 6.9645 7.5279 7.5279 11.9562 11.9562 12.3869 12.3869 13.3124 13.3124 15.3475 15.3475 k = 0.0000 0.0752 0.3629 ( 3366 PWs) bands (ev): -7.1746 -7.1746 -6.4885 -6.4885 2.8753 2.8753 3.3288 3.3288 4.0396 4.0396 4.3572 4.3572 4.7323 4.7323 4.9282 4.9282 5.0518 5.0518 5.3359 5.3359 5.4934 5.4934 5.6081 5.6081 6.0544 6.0544 6.2323 6.2323 6.5232 6.5232 6.6437 6.6437 6.9786 6.9786 7.5986 7.5986 11.9414 11.9414 12.4184 12.4184 13.3413 13.3413 15.3704 15.3704 k = 0.0000 0.0877 0.3629 ( 3361 PWs) bands (ev): -7.1675 -7.1675 -6.4866 -6.4866 2.8801 2.8801 3.2980 3.2980 4.0287 4.0287 4.3482 4.3482 4.7147 4.7147 4.9063 4.9063 5.0650 5.0650 5.3144 5.3144 5.4943 5.4943 5.6127 5.6127 6.0342 6.0342 6.1847 6.1847 6.5675 6.5675 6.6731 6.6731 6.9950 6.9950 7.6700 7.6700 11.9238 11.9238 12.4548 12.4548 13.3750 13.3750 15.3974 15.3974 k = 0.0000 0.1003 0.3629 ( 3366 PWs) bands (ev): -7.1592 -7.1592 -6.4845 -6.4845 2.8856 2.8856 3.2636 3.2636 4.0163 4.0163 4.3385 4.3385 4.6936 4.6936 4.8788 4.8788 5.0787 5.0787 5.2964 5.2964 5.4955 5.4955 5.6173 5.6173 6.0077 6.0077 6.1372 6.1372 6.6214 6.6214 6.7077 6.7077 7.0138 7.0138 7.7406 7.7406 11.9032 11.9032 12.4959 12.4959 13.4135 13.4135 15.4280 15.4280 k = 0.0000 0.1128 0.3629 ( 3364 PWs) bands (ev): -7.1500 -7.1500 -6.4822 -6.4822 2.8914 2.8914 3.2260 3.2260 4.0024 4.0024 4.3286 4.3286 4.6692 4.6692 4.8455 4.8455 5.0928 5.0928 5.2826 5.2826 5.4968 5.4968 5.6220 5.6220 5.9728 5.9728 6.0984 6.0984 6.6787 6.6787 6.7482 6.7482 7.0351 7.0351 7.8095 7.8095 11.8797 11.8797 12.5413 12.5413 13.4563 13.4563 15.4614 15.4614 k = 0.0000 0.1254 0.3629 ( 3361 PWs) bands (ev): -7.1397 -7.1397 -6.4798 -6.4798 2.8975 2.8975 3.1860 3.1860 3.9872 3.9872 4.3182 4.3182 4.6413 4.6413 4.8067 4.8067 5.1071 5.1071 5.2729 5.2729 5.4980 5.4980 5.6266 5.6266 5.9311 5.9311 6.0704 6.0704 6.7342 6.7342 6.7967 6.7967 7.0591 7.0591 7.8762 7.8762 11.8532 11.8532 12.5907 12.5907 13.5034 13.5034 15.4954 15.4954 k = 0.0000 0.1379 0.3629 ( 3360 PWs) bands (ev): -7.1284 -7.1284 -6.4772 -6.4772 2.9035 2.9035 3.1440 3.1440 3.9709 3.9709 4.3072 4.3072 4.6101 4.6101 4.7626 4.7626 5.1215 5.1215 5.2670 5.2670 5.4989 5.4989 5.6311 5.6311 5.8877 5.8877 6.0501 6.0501 6.7843 6.7843 6.8545 6.8545 7.0860 7.0860 7.9400 7.9400 11.8237 11.8237 12.6436 12.6436 13.5541 13.5541 15.5232 15.5232 k = 0.0000 0.1504 0.3629 ( 3358 PWs) bands (ev): -7.1162 -7.1162 -6.4745 -6.4745 2.9089 2.9089 3.1012 3.1012 3.9536 3.9536 4.2954 4.2954 4.5757 4.5757 4.7139 4.7139 5.1359 5.1359 5.2644 5.2644 5.4994 5.4994 5.6352 5.6352 5.8475 5.8475 6.0346 6.0346 6.8304 6.8304 6.9189 6.9189 7.1162 7.1162 8.0008 8.0008 11.7913 11.7913 12.6994 12.6994 13.6084 13.6084 15.5246 15.5246 k = 0.0000 0.1630 0.3629 ( 3359 PWs) bands (ev): -7.1031 -7.1031 -6.4719 -6.4719 2.9122 2.9122 3.0592 3.0592 3.9357 3.9357 4.2823 4.2823 4.5385 4.5385 4.6614 4.6614 5.1501 5.1501 5.2642 5.2642 5.4996 5.4996 5.6386 5.6386 5.8130 5.8130 6.0220 6.0220 6.8749 6.8749 6.9859 6.9859 7.1503 7.1503 8.0582 8.0582 11.7560 11.7560 12.7576 12.7576 13.6657 13.6657 15.4669 15.4669 k = 0.0000 0.1755 0.3629 ( 3356 PWs) bands (ev): -7.0891 -7.0891 -6.4692 -6.4692 2.9100 2.9100 3.0218 3.0218 3.9172 3.9172 4.2671 4.2671 4.4991 4.4991 4.6064 4.6064 5.1642 5.1642 5.2661 5.2661 5.4997 5.4997 5.6409 5.6409 5.7857 5.7857 6.0116 6.0116 6.9191 6.9191 7.0522 7.0522 7.1894 7.1894 8.1123 8.1123 11.7180 11.7180 12.8175 12.8175 13.7256 13.7256 15.3622 15.3622 k = 0.0000 0.1880 0.3629 ( 3355 PWs) bands (ev): -7.0743 -7.0743 -6.4666 -6.4666 2.8955 2.8955 2.9962 2.9962 3.8984 3.8984 4.2485 4.2485 4.4584 4.4584 4.5502 4.5502 5.1781 5.1781 5.2694 5.2694 5.4998 5.4998 5.6417 5.6417 5.7661 5.7661 6.0028 6.0028 6.9635 6.9635 7.1151 7.1151 7.2351 7.2351 8.1628 8.1628 11.6773 11.6773 12.8784 12.8784 13.7878 13.7878 15.2418 15.2418 k = 0.0000 0.2006 0.3629 ( 3353 PWs) bands (ev): -7.0587 -7.0587 -6.4641 -6.4641 2.8647 2.8647 2.9865 2.9865 3.8795 3.8795 4.2247 4.2247 4.4176 4.4176 4.4945 4.4945 5.1917 5.1917 5.2741 5.2741 5.5003 5.5003 5.6410 5.6410 5.7538 5.7538 5.9955 5.9955 7.0082 7.0082 7.1725 7.1725 7.2888 7.2888 8.2099 8.2099 11.6343 11.6343 12.9393 12.9393 13.8516 13.8516 15.1189 15.1189 k = 0.0000 0.2131 0.3629 ( 3356 PWs) bands (ev): -7.0423 -7.0423 -6.4618 -6.4618 2.8237 2.8237 2.9869 2.9869 3.8605 3.8605 4.1931 4.1931 4.3788 4.3788 4.4411 4.4411 5.2048 5.2048 5.2797 5.2797 5.5012 5.5012 5.6391 5.6391 5.7479 5.7479 5.9894 5.9894 7.0533 7.0533 7.2242 7.2242 7.3499 7.3499 8.2533 8.2533 11.5891 11.5891 12.9991 12.9991 13.9164 13.9164 14.9989 14.9989 k = 0.0000 0.2256 0.3629 ( 3353 PWs) bands (ev): -7.0252 -7.0252 -6.4596 -6.4596 2.7786 2.7786 2.9914 2.9914 3.8417 3.8417 4.1519 4.1519 4.3435 4.3435 4.3916 4.3916 5.2173 5.2173 5.2862 5.2862 5.5031 5.5031 5.6366 5.6366 5.7468 5.7468 5.9845 5.9845 7.0989 7.0989 7.2722 7.2722 7.4160 7.4160 8.2934 8.2934 11.5420 11.5420 13.0567 13.0567 13.9816 13.9816 14.8852 14.8852 k = 0.0000 0.2382 0.3629 ( 3353 PWs) bands (ev): -7.0075 -7.0075 -6.4578 -6.4578 2.7323 2.7323 2.9974 2.9974 3.8231 3.8231 4.1012 4.1012 4.3108 4.3108 4.3482 4.3482 5.2290 5.2290 5.2937 5.2937 5.5059 5.5059 5.6341 5.6341 5.7491 5.7491 5.9806 5.9806 7.1447 7.1447 7.3185 7.3185 7.4847 7.4847 8.3300 8.3300 11.4932 11.4932 13.1104 13.1104 14.0458 14.0458 14.7808 14.7808 k = 0.0000 0.2507 0.3629 ( 3354 PWs) bands (ev): -6.9891 -6.9891 -6.4563 -6.4563 2.6859 2.6859 3.0035 3.0035 3.8048 3.8048 4.0433 4.0433 4.2756 4.2756 4.3147 4.3147 5.2396 5.2396 5.3020 5.3020 5.5096 5.5096 5.6320 5.6320 5.7539 5.7539 5.9778 5.9778 7.1907 7.1907 7.3642 7.3642 7.5542 7.5542 8.3633 8.3633 11.4430 11.4430 13.1582 13.1582 14.1070 14.1070 14.6896 14.6896 k = 0.0000 0.2632 0.3629 ( 3354 PWs) bands (ev): -6.9702 -6.9702 -6.4551 -6.4551 2.6404 2.6404 3.0090 3.0090 3.7867 3.7867 3.9816 3.9816 4.2364 4.2364 4.2909 4.2909 5.2491 5.2491 5.3112 5.3112 5.5143 5.5143 5.6304 5.6304 5.7603 5.7603 5.9759 5.9759 7.2369 7.2369 7.4100 7.4100 7.6233 7.6233 8.3933 8.3933 11.3917 11.3917 13.1980 13.1980 14.1619 14.1619 14.6171 14.6171 k = 0.0000 0.2758 0.3629 ( 3351 PWs) bands (ev): -6.9508 -6.9508 -6.4545 -6.4545 2.5961 2.5961 3.0132 3.0132 3.7686 3.7686 3.9189 3.9189 4.1960 4.1960 4.2723 4.2723 5.2574 5.2574 5.3212 5.3212 5.5198 5.5198 5.6295 5.6295 5.7680 5.7680 5.9750 5.9750 7.2833 7.2833 7.4562 7.4562 7.6912 7.6912 8.4202 8.4202 11.3398 11.3398 13.2272 13.2272 14.2046 14.2046 14.5713 14.5713 k = 0.0000 0.2883 0.3629 ( 3360 PWs) bands (ev): -6.9310 -6.9310 -6.4543 -6.4543 2.5535 2.5535 3.0154 3.0154 3.7499 3.7499 3.8582 3.8582 4.1562 4.1562 4.2563 4.2563 5.2644 5.2644 5.3316 5.3316 5.5258 5.5258 5.6291 5.6291 5.7766 5.7766 5.9748 5.9748 7.3297 7.3297 7.5028 7.5028 7.7574 7.7574 8.4439 8.4439 11.2875 11.2875 13.2431 13.2431 14.2295 14.2295 14.5598 14.5598 k = 0.0000 0.3008 0.3629 ( 3360 PWs) bands (ev): -6.9109 -6.9109 -6.4546 -6.4546 2.5128 2.5128 3.0150 3.0150 3.7285 3.7285 3.8035 3.8035 4.1175 4.1175 4.2416 4.2416 5.2706 5.2706 5.3426 5.3426 5.5323 5.5323 5.6293 5.6293 5.7860 5.7860 5.9755 5.9755 7.3761 7.3761 7.5498 7.5498 7.8215 7.8215 8.4646 8.4646 11.2352 11.2352 13.2437 13.2437 14.2388 14.2388 14.5815 14.5815 k = 0.0000 0.3134 0.3629 ( 3359 PWs) bands (ev): -6.8904 -6.8904 -6.4556 -6.4556 2.4744 2.4744 3.0112 3.0112 3.6996 3.6996 3.7612 3.7612 4.0802 4.0802 4.2277 4.2277 5.2759 5.2759 5.3536 5.3536 5.5388 5.5388 5.6301 5.6301 5.7960 5.7960 5.9768 5.9768 7.4224 7.4224 7.5970 7.5970 7.8829 7.8829 8.4824 8.4824 11.1834 11.1834 13.2285 13.2285 14.2432 14.2432 14.6251 14.6251 k = 0.0000 0.3259 0.3629 ( 3361 PWs) bands (ev): -6.8697 -6.8697 -6.4572 -6.4572 2.4384 2.4384 3.0031 3.0031 3.6614 3.6614 3.7345 3.7345 4.0444 4.0444 4.2145 4.2145 5.2804 5.2804 5.3646 5.3646 5.5452 5.5452 5.6313 5.6313 5.8064 5.8064 5.9788 5.9788 7.4684 7.4684 7.6444 7.6444 7.9413 7.9413 8.4972 8.4972 11.1324 11.1324 13.1984 13.1984 14.2514 14.2514 14.6777 14.6777 k = 0.0000 0.3384 0.3629 ( 3363 PWs) bands (ev): -6.8488 -6.8488 -6.4595 -6.4595 2.4052 2.4052 2.9902 2.9902 3.6215 3.6215 3.7169 3.7169 4.0101 4.0101 4.2016 4.2016 5.2845 5.2845 5.3754 5.3754 5.5511 5.5511 5.6332 5.6332 5.8172 5.8172 5.9813 5.9813 7.5142 7.5142 7.6915 7.6915 7.9962 7.9962 8.5091 8.5091 11.0828 11.0828 13.1559 13.1559 14.2665 14.2665 14.7259 14.7259 k = 0.0000 0.3510 0.3629 ( 3363 PWs) bands (ev): -6.8279 -6.8279 -6.4625 -6.4625 2.3748 2.3748 2.9720 2.9720 3.5858 3.5858 3.7033 3.7033 3.9776 3.9776 4.1893 4.1893 5.2880 5.2880 5.3860 5.3860 5.5563 5.5563 5.6357 5.6357 5.8283 5.8283 5.9843 5.9843 7.5595 7.5595 7.7383 7.7383 8.0475 8.0475 8.5181 8.5181 11.0350 11.0350 13.1043 13.1043 14.2876 14.2876 14.7493 14.7493 k = 0.0000 0.3635 0.3629 ( 3361 PWs) bands (ev): -6.8069 -6.8069 -6.4664 -6.4664 2.3475 2.3475 2.9484 2.9484 3.5564 3.5564 3.6919 3.6919 3.9467 3.9467 4.1773 4.1773 5.2912 5.2912 5.3962 5.3962 5.5605 5.5605 5.6389 5.6389 5.8394 5.8394 5.9875 5.9875 7.6042 7.6042 7.7844 7.7844 8.0948 8.0948 8.5243 8.5243 10.9895 10.9895 13.0466 13.0466 14.3124 14.3124 14.7406 14.7406 k = 0.0000 0.3761 0.3629 ( 3366 PWs) bands (ev): -6.7860 -6.7860 -6.4710 -6.4710 2.3233 2.3233 2.9199 2.9199 3.5336 3.5336 3.6822 3.6822 3.9176 3.9176 4.1659 4.1659 5.2939 5.2939 5.4060 5.4060 5.5637 5.5637 5.6426 5.6426 5.8506 5.8506 5.9909 5.9909 7.6482 7.6482 7.8296 7.8296 8.1377 8.1377 8.5276 8.5276 10.9470 10.9470 12.9856 12.9856 14.3379 14.3379 14.7194 14.7194 k = 0.0000 0.3886 0.3629 ( 3365 PWs) bands (ev): -6.7652 -6.7652 -6.4765 -6.4765 2.3024 2.3024 2.8874 2.8874 3.5170 3.5170 3.6738 3.6738 3.8905 3.8905 4.1551 4.1551 5.2963 5.2963 5.4154 5.4154 5.5660 5.5660 5.6470 5.6470 5.8616 5.8616 5.9945 5.9945 7.6913 7.6913 7.8736 7.8736 8.1759 8.1759 8.5281 8.5281 10.9078 10.9078 12.9233 12.9233 14.3615 14.3615 14.6988 14.6988 k = 0.0000 0.4011 0.3629 ( 3365 PWs) bands (ev): -6.7446 -6.7446 -6.4828 -6.4828 2.2850 2.2850 2.8520 2.8520 3.5057 3.5057 3.6665 3.6665 3.8653 3.8653 4.1449 4.1449 5.2984 5.2984 5.4243 5.4243 5.5672 5.5672 5.6518 5.6518 5.8724 5.8724 5.9979 5.9979 7.7332 7.7332 7.9161 7.9161 8.2094 8.2094 8.5257 8.5257 10.8726 10.8726 12.8614 12.8614 14.3808 14.3808 14.6833 14.6833 k = 0.0000 0.4137 0.3629 ( 3359 PWs) bands (ev): -6.7243 -6.7243 -6.4900 -6.4900 2.2709 2.2709 2.8150 2.8150 3.4986 3.4986 3.6604 3.6604 3.8423 3.8423 4.1356 4.1356 5.3003 5.3003 5.4329 5.4329 5.5677 5.5677 5.6568 5.6568 5.8828 5.8828 6.0012 6.0012 7.7738 7.7738 7.9568 7.9568 8.2379 8.2379 8.5205 8.5205 10.8420 10.8420 12.8010 12.8010 14.3941 14.3941 14.6739 14.6739 k = 0.0000 0.4262 0.3629 ( 3353 PWs) bands (ev): -6.7044 -6.7044 -6.4981 -6.4981 2.2604 2.2604 2.7774 2.7774 3.4947 3.4947 3.6551 3.6551 3.8216 3.8216 4.1272 4.1272 5.3019 5.3019 5.4409 5.4409 5.5673 5.5673 5.6620 5.6620 5.8926 5.8926 6.0042 6.0042 7.8128 7.8128 7.9952 7.9952 8.2613 8.2613 8.5125 8.5125 10.8164 10.8164 12.7431 12.7431 14.4007 14.4007 14.6702 14.6702 k = 0.0000 0.4387 0.3629 ( 3354 PWs) bands (ev): -6.6850 -6.6850 -6.5070 -6.5070 2.2533 2.2533 2.7404 2.7404 3.4931 3.4931 3.6505 3.6505 3.8034 3.8034 4.1199 4.1199 5.3032 5.3032 5.4486 5.4486 5.5662 5.5662 5.6671 5.6671 5.9019 5.9019 6.0067 6.0067 7.8499 7.8499 8.0309 8.0309 8.2795 8.2795 8.5018 8.5018 10.7964 10.7964 12.6883 12.6883 14.4004 14.4004 14.6710 14.6710 k = 0.0000 0.4513 0.3629 ( 3362 PWs) bands (ev): -6.6661 -6.6661 -6.5166 -6.5166 2.2497 2.2497 2.7047 2.7047 3.4929 3.4929 3.6463 3.6463 3.7878 3.7878 4.1136 4.1136 5.3041 5.3041 5.4557 5.4557 5.5647 5.5647 5.6720 5.6720 5.9104 5.9104 6.0087 6.0087 7.8849 7.8849 8.0633 8.0633 8.2925 8.2925 8.4884 8.4884 10.7824 10.7824 12.6372 12.6372 14.3933 14.3933 14.6752 14.6752 k = 0.0000 0.4638 0.3629 ( 3370 PWs) bands (ev): -6.6482 -6.6482 -6.5269 -6.5269 2.2495 2.2495 2.6712 2.6712 3.4938 3.4938 3.6424 3.6424 3.7752 3.7752 4.1087 4.1087 5.3047 5.3047 5.4622 5.4622 5.5628 5.5628 5.6766 5.6766 5.9180 5.9180 6.0100 6.0100 7.9174 7.9174 8.0920 8.0920 8.3007 8.3007 8.4728 8.4728 10.7747 10.7747 12.5901 12.5901 14.3790 14.3790 14.6823 14.6823 k = 0.0000 0.4763 0.3629 ( 3377 PWs) bands (ev): -6.6313 -6.6313 -6.5375 -6.5375 2.2526 2.2526 2.6403 2.6403 3.4951 3.4951 3.6384 3.6384 3.7659 3.7659 4.1052 4.1052 5.3052 5.3052 5.4681 5.4681 5.5608 5.5608 5.6809 5.6809 5.9246 5.9246 6.0106 6.0106 7.9470 7.9470 8.1161 8.1161 8.3044 8.3044 8.4552 8.4552 10.7738 10.7738 12.5473 12.5473 14.3571 14.3571 14.6922 14.6922 k = 0.0000 0.4889 0.3629 ( 3377 PWs) bands (ev): -6.6165 -6.6165 -6.5476 -6.5476 2.2589 2.2589 2.6128 2.6128 3.4965 3.4965 3.6344 3.6344 3.7601 3.7601 4.1031 4.1031 5.3055 5.3055 5.4733 5.4733 5.5588 5.5588 5.6848 5.6848 5.9303 5.9303 6.0106 6.0106 7.9735 7.9735 8.1346 8.1346 8.3044 8.3044 8.4361 8.4361 10.7796 10.7796 12.5092 12.5092 14.3270 14.3270 14.7053 14.7053 k = 0.0000 0.4889 0.3629 ( 3377 PWs) bands (ev): -6.6165 -6.6165 -6.5476 -6.5476 2.2589 2.2589 2.6128 2.6128 3.4965 3.4965 3.6344 3.6344 3.7601 3.7601 4.1031 4.1031 5.3055 5.3055 5.4733 5.4733 5.5588 5.5588 5.6848 5.6848 5.9303 5.9303 6.0106 6.0106 7.9735 7.9735 8.1346 8.1346 8.3044 8.3044 8.4361 8.4361 10.7796 10.7796 12.5092 12.5092 14.3270 14.3270 14.7053 14.7053 k = 0.0000 0.4953 0.3521 ( 3376 PWs) bands (ev): -6.6120 -6.6120 -6.5486 -6.5486 2.2635 2.2635 2.5789 2.5789 3.4904 3.4904 3.6289 3.6289 3.7574 3.7574 4.1011 4.1011 5.3125 5.3125 5.4816 5.4816 5.5619 5.5619 5.6882 5.6882 5.9394 5.9394 6.0047 6.0047 8.0227 8.0227 8.1455 8.1455 8.3071 8.3071 8.4270 8.4270 10.7722 10.7722 12.4739 12.4739 14.3147 14.3147 14.7131 14.7131 k = 0.0000 0.5016 0.3414 ( 3369 PWs) bands (ev): -6.6086 -6.6086 -6.5492 -6.5492 2.2691 2.2691 2.5505 2.5505 3.4857 3.4857 3.6246 3.6246 3.7554 3.7554 4.0996 4.0996 5.3179 5.3179 5.4882 5.4882 5.5642 5.5642 5.6910 5.6910 5.9486 5.9486 5.9981 5.9981 8.0653 8.0653 8.1549 8.1549 8.3111 8.3111 8.4126 8.4126 10.7669 10.7669 12.4461 12.4461 14.3047 14.3047 14.7208 14.7208 k = 0.0000 0.5080 0.3306 ( 3360 PWs) bands (ev): -6.6062 -6.6062 -6.5495 -6.5495 2.2746 2.2746 2.5286 2.5286 3.4824 3.4824 3.6215 3.6215 3.7539 3.7539 4.0985 4.0985 5.3218 5.3218 5.4932 5.4932 5.5658 5.5658 5.6930 5.6930 5.9576 5.9576 5.9910 5.9910 8.0984 8.0984 8.1629 8.1629 8.3178 8.3178 8.3947 8.3947 10.7634 10.7634 12.4260 12.4260 14.2973 14.2973 14.7273 14.7273 k = 0.0000 0.5144 0.3198 ( 3354 PWs) bands (ev): -6.6048 -6.6048 -6.5496 -6.5496 2.2787 2.2787 2.5147 2.5147 3.4805 3.4805 3.6197 3.6197 3.7530 3.7530 4.0978 4.0978 5.3240 5.3240 5.4962 5.4962 5.5668 5.5668 5.6942 5.6942 5.9665 5.9665 5.9834 5.9834 8.1189 8.1189 8.1691 8.1691 8.3274 8.3274 8.3763 8.3763 10.7614 10.7614 12.4139 12.4139 14.2928 14.2928 14.7316 14.7316 k = 0.0000 0.5208 0.3091 ( 3350 PWs) bands (ev): -6.6044 -6.6044 -6.5497 -6.5497 2.2803 2.2803 2.5099 2.5099 3.4798 3.4798 3.6191 3.6191 3.7527 3.7527 4.0976 4.0976 5.3248 5.3248 5.4973 5.4973 5.5671 5.5671 5.6946 5.6946 5.9741 5.9741 5.9761 5.9761 8.1257 8.1257 8.1716 8.1716 8.3343 8.3343 8.3660 8.3660 10.7608 10.7608 12.4098 12.4098 14.2913 14.2913 14.7332 14.7332 k = 0.0000 0.5208 0.3091 ( 3350 PWs) bands (ev): -6.6044 -6.6044 -6.5497 -6.5497 2.2803 2.2803 2.5099 2.5099 3.4798 3.4798 3.6191 3.6191 3.7527 3.7527 4.0976 4.0976 5.3248 5.3248 5.4973 5.4973 5.5671 5.5671 5.6946 5.6946 5.9741 5.9741 5.9761 5.9761 8.1257 8.1257 8.1716 8.1716 8.3343 8.3343 8.3660 8.3660 10.7608 10.7608 12.4098 12.4098 14.2913 14.2913 14.7332 14.7332 k = 0.0125 0.5208 0.3091 ( 3350 PWs) bands (ev): -6.6042 -6.6042 -6.5496 -6.5496 2.2811 2.2811 2.5105 2.5105 3.4801 3.4801 3.6196 3.6196 3.7535 3.7535 4.0974 4.0974 5.3239 5.3239 5.4976 5.4976 5.5670 5.5670 5.6943 5.6943 5.9725 5.9725 5.9782 5.9782 8.0927 8.0927 8.1945 8.1945 8.3152 8.3152 8.3847 8.3847 10.7655 10.7655 12.4139 12.4139 14.2908 14.2908 14.7189 14.7189 k = 0.0250 0.5208 0.3091 ( 3352 PWs) bands (ev): -6.6038 -6.6038 -6.5492 -6.5492 2.2835 2.2835 2.5122 2.5122 3.4808 3.4808 3.6211 3.6211 3.7561 3.7561 4.0969 4.0969 5.3208 5.3208 5.4984 5.4984 5.5664 5.5664 5.6933 5.6933 5.9705 5.9705 5.9813 5.9813 8.0381 8.0381 8.2107 8.2107 8.2962 8.2962 8.4110 8.4110 10.7796 10.7796 12.4260 12.4260 14.2891 14.2891 14.6783 14.6783 k = 0.0375 0.5208 0.3091 ( 3358 PWs) bands (ev): -6.6030 -6.6030 -6.5487 -6.5487 2.2875 2.2875 2.5150 2.5150 3.4820 3.4820 3.6236 3.6236 3.7602 3.7602 4.0960 4.0960 5.3159 5.3159 5.4995 5.4995 5.5656 5.5656 5.6917 5.6917 5.9690 5.9690 5.9846 5.9846 7.9771 7.9771 8.1903 8.1903 8.3017 8.3017 8.4352 8.4352 10.8028 10.8028 12.4461 12.4461 14.2850 14.2850 14.6176 14.6176 k = 0.0500 0.5208 0.3091 ( 3356 PWs) bands (ev): -6.6020 -6.6020 -6.5479 -6.5479 2.2931 2.2931 2.5190 2.5190 3.4837 3.4837 3.6272 3.6272 3.7662 3.7662 4.0947 4.0947 5.3095 5.3095 5.5007 5.5007 5.5646 5.5646 5.6897 5.6897 5.9681 5.9681 5.9881 5.9881 7.9119 7.9119 8.1474 8.1474 8.3172 8.3172 8.4565 8.4565 10.8344 10.8344 12.4738 12.4738 14.2759 14.2759 14.5449 14.5449 k = 0.0625 0.5208 0.3091 ( 3362 PWs) bands (ev): -6.6006 -6.6006 -6.5469 -6.5469 2.3003 2.3003 2.5240 2.5240 3.4857 3.4857 3.6319 3.6319 3.7738 3.7738 4.0929 4.0929 5.3016 5.3016 5.5014 5.5014 5.5635 5.5635 5.6873 5.6873 5.9677 5.9677 5.9916 5.9916 7.8436 7.8436 8.0957 8.0957 8.3290 8.3290 8.4744 8.4744 10.8737 10.8737 12.5087 12.5087 14.2566 14.2566 14.4701 14.4701 k = 0.0750 0.5208 0.3091 ( 3358 PWs) bands (ev): -6.5990 -6.5990 -6.5457 -6.5457 2.3089 2.3089 2.5301 2.5301 3.4882 3.4882 3.6378 3.6378 3.7832 3.7832 4.0908 4.0908 5.2926 5.2926 5.5013 5.5013 5.5625 5.5625 5.6846 5.6846 5.9680 5.9680 5.9952 5.9952 7.7732 7.7732 8.0389 8.0389 8.3343 8.3343 8.4883 8.4883 10.9199 10.9199 12.5504 12.5504 14.2186 14.2186 14.4053 14.4053 k = 0.0875 0.5208 0.3091 ( 3360 PWs) bands (ev): -6.5971 -6.5971 -6.5443 -6.5443 2.3191 2.3191 2.5373 2.5373 3.4909 3.4909 3.6447 3.6447 3.7942 3.7942 4.0880 4.0880 5.2826 5.2826 5.5000 5.5000 5.5620 5.5620 5.6818 5.6818 5.9689 5.9689 5.9986 5.9986 7.7013 7.7013 7.9783 7.9783 8.3325 8.3325 8.4976 8.4976 10.9722 10.9722 12.5982 12.5982 14.1563 14.1563 14.3585 14.3585 k = 0.1000 0.5208 0.3091 ( 3364 PWs) bands (ev): -6.5950 -6.5950 -6.5428 -6.5428 2.3305 2.3305 2.5455 2.5455 3.4939 3.4939 3.6530 3.6530 3.8070 3.8070 4.0848 4.0848 5.2719 5.2719 5.4970 5.4970 5.5619 5.5619 5.6790 5.6790 5.9704 5.9704 6.0019 6.0019 7.6285 7.6285 7.9151 7.9151 8.3240 8.3240 8.5014 8.5014 11.0296 11.0296 12.6512 12.6512 14.0770 14.0770 14.3245 14.3245 k = 0.1125 0.5208 0.3091 ( 3364 PWs) bands (ev): -6.5926 -6.5926 -6.5410 -6.5410 2.3434 2.3434 2.5547 2.5547 3.4969 3.4969 3.6625 3.6625 3.8217 3.8217 4.0810 4.0810 5.2607 5.2607 5.4922 5.4922 5.5624 5.5624 5.6762 5.6762 5.9724 5.9724 6.0050 6.0050 7.5555 7.5555 7.8499 7.8499 8.3094 8.3094 8.4993 8.4993 11.0913 11.0913 12.7082 12.7082 13.9917 13.9917 14.2945 14.2945 k = 0.1250 0.5208 0.3091 ( 3364 PWs) bands (ev): -6.5899 -6.5899 -6.5391 -6.5391 2.3575 2.3575 2.5648 2.5648 3.4999 3.4999 3.6733 3.6733 3.8382 3.8382 4.0767 4.0767 5.2490 5.2490 5.4855 5.4855 5.5635 5.5635 5.6737 5.6737 5.9748 5.9748 6.0079 6.0079 7.4828 7.4828 7.7832 7.7832 8.2890 8.2890 8.4909 8.4909 11.1564 11.1564 12.7675 12.7675 13.9078 13.9078 14.2637 14.2637 k = 0.1375 0.5208 0.3091 ( 3370 PWs) bands (ev): -6.5870 -6.5870 -6.5370 -6.5370 2.3727 2.3727 2.5759 2.5759 3.5029 3.5029 3.6854 3.6854 3.8565 3.8565 4.0718 4.0718 5.2371 5.2371 5.4770 5.4770 5.5650 5.5650 5.6714 5.6714 5.9776 5.9776 6.0105 6.0105 7.4108 7.4108 7.7157 7.7157 8.2634 8.2634 8.4757 8.4757 11.2241 11.2241 12.8269 12.8269 13.8300 13.8300 14.2309 14.2309 k = 0.1500 0.5208 0.3091 ( 3364 PWs) bands (ev): -6.5839 -6.5839 -6.5348 -6.5348 2.3890 2.3890 2.5878 2.5878 3.5057 3.5057 3.6988 3.6988 3.8768 3.8768 4.0666 4.0666 5.2251 5.2251 5.4669 5.4669 5.5668 5.5668 5.6695 5.6695 5.9808 5.9808 6.0129 6.0129 7.3401 7.3401 7.6476 7.6476 8.2329 8.2329 8.4540 8.4540 11.2936 11.2936 12.8833 12.8833 13.7627 13.7627 14.1963 14.1963 k = 0.1625 0.5208 0.3091 ( 3362 PWs) bands (ev): -6.5807 -6.5807 -6.5325 -6.5325 2.4064 2.4064 2.6006 2.6006 3.5081 3.5081 3.7133 3.7133 3.8990 3.8990 4.0611 4.0611 5.2130 5.2130 5.4553 5.4553 5.5688 5.5688 5.6678 5.6678 5.9841 5.9841 6.0151 6.0151 7.2710 7.2710 7.5795 7.5795 8.1979 8.1979 8.4257 8.4257 11.3643 11.3643 12.9322 12.9322 13.7107 13.7107 14.1610 14.1610 k = 0.1750 0.5208 0.3091 ( 3360 PWs) bands (ev): -6.5772 -6.5772 -6.5300 -6.5300 2.4246 2.4246 2.6142 2.6142 3.5101 3.5101 3.7286 3.7286 3.9230 3.9230 4.0557 4.0557 5.2011 5.2011 5.4426 5.4426 5.5708 5.5708 5.6664 5.6664 5.9873 5.9873 6.0171 6.0171 7.2039 7.2039 7.5117 7.5117 8.1585 8.1585 8.3908 8.3908 11.4354 11.4354 12.9683 12.9683 13.6794 13.6794 14.1262 14.1262 k = 0.1875 0.5208 0.3091 ( 3366 PWs) bands (ev): -6.5736 -6.5736 -6.5275 -6.5275 2.4437 2.4437 2.6286 2.6286 3.5114 3.5114 3.7444 3.7444 3.9488 3.9488 4.0509 4.0509 5.1892 5.1892 5.4285 5.4285 5.5729 5.5729 5.6654 5.6654 5.9904 5.9904 6.0189 6.0189 7.1391 7.1391 7.4445 7.4445 8.1152 8.1152 8.3498 8.3498 11.5064 11.5064 12.9865 12.9865 13.6735 13.6735 14.0933 14.0933 k = 0.2000 0.5208 0.3091 ( 3368 PWs) bands (ev): -6.5698 -6.5698 -6.5249 -6.5249 2.4635 2.4635 2.6437 2.6437 3.5119 3.5119 3.7602 3.7602 3.9760 3.9760 4.0478 4.0478 5.1776 5.1776 5.4136 5.4136 5.5750 5.5750 5.6646 5.6646 5.9932 5.9932 6.0207 6.0207 7.0770 7.0770 7.3782 7.3782 8.0682 8.0682 8.3028 8.3028 11.5767 11.5767 12.9851 12.9851 13.6943 13.6943 14.0637 14.0637 k = 0.2125 0.5208 0.3091 ( 3364 PWs) bands (ev): -6.5659 -6.5659 -6.5222 -6.5222 2.4839 2.4839 2.6594 2.6594 3.5116 3.5116 3.7750 3.7750 4.0033 4.0033 4.0485 4.0485 5.1663 5.1663 5.3979 5.3979 5.5771 5.5771 5.6640 5.6640 5.9956 5.9956 6.0227 6.0227 7.0177 7.0177 7.3131 7.3131 8.0178 8.0178 8.2504 8.2504 11.6457 11.6457 12.9669 12.9669 13.7384 13.7384 14.0386 14.0386 k = 0.2250 0.5208 0.3091 ( 3362 PWs) bands (ev): -6.5619 -6.5619 -6.5195 -6.5195 2.5049 2.5049 2.6759 2.6759 3.5103 3.5103 3.7874 3.7874 4.0256 4.0256 4.0594 4.0594 5.1555 5.1555 5.3816 5.3816 5.5793 5.5793 5.6637 5.6637 5.9972 5.9972 6.0247 6.0247 6.9615 6.9615 7.2492 7.2492 7.9642 7.9642 8.1928 8.1928 11.7129 11.7129 12.9371 12.9371 13.7992 13.7992 14.0199 14.0199 k = 0.2375 0.5208 0.3091 ( 3358 PWs) bands (ev): -6.5578 -6.5578 -6.5168 -6.5168 2.5265 2.5265 2.6930 2.6930 3.5079 3.5079 3.7962 3.7962 4.0395 4.0395 4.0855 4.0855 5.1451 5.1451 5.3647 5.3647 5.5815 5.5815 5.6635 5.6635 5.9982 5.9982 6.0270 6.0270 6.9086 6.9086 7.1868 7.1868 7.9079 7.9079 8.1307 8.1307 11.7778 11.7778 12.9007 12.9007 13.8684 13.8684 14.0108 14.0108 k = 0.2500 0.5208 0.3091 ( 3364 PWs) bands (ev): -6.5537 -6.5537 -6.5141 -6.5141 2.5484 2.5484 2.7107 2.7107 3.5043 3.5043 3.7998 3.7998 4.0536 4.0536 4.1194 4.1194 5.1352 5.1352 5.3475 5.3475 5.5837 5.5837 5.6633 5.6633 5.9983 5.9983 6.0294 6.0294 6.8590 6.8590 7.1259 7.1259 7.8490 7.8490 8.0645 8.0645 11.8400 11.8400 12.8614 12.8614 13.9304 13.9304 14.0235 14.0235 k = 0.2625 0.5208 0.3091 ( 3368 PWs) bands (ev): -6.5495 -6.5495 -6.5115 -6.5115 2.5707 2.5707 2.7289 2.7289 3.4994 3.4994 3.7978 3.7978 4.0727 4.0727 4.1568 4.1568 5.1260 5.1260 5.3300 5.3300 5.5860 5.5860 5.6632 5.6632 5.9978 5.9978 6.0318 6.0318 6.8127 6.8127 7.0667 7.0667 7.7879 7.7879 7.9949 7.9949 11.8991 11.8991 12.8216 12.8216 13.9604 13.9604 14.0802 14.0802 k = 0.2750 0.5208 0.3091 ( 3368 PWs) bands (ev): -6.5453 -6.5453 -6.5089 -6.5089 2.5933 2.5933 2.7477 2.7477 3.4932 3.4932 3.7901 3.7901 4.0980 4.0980 4.1965 4.1965 5.1174 5.1174 5.3124 5.3124 5.5883 5.5883 5.6631 5.6631 5.9966 5.9966 6.0342 6.0342 6.7698 6.7698 7.0092 7.0092 7.7251 7.7251 7.9224 7.9224 11.9546 11.9546 12.7826 12.7826 13.9746 13.9746 14.1630 14.1630 k = 0.2875 0.5208 0.3091 ( 3376 PWs) bands (ev): -6.5411 -6.5411 -6.5063 -6.5063 2.6161 2.6161 2.7669 2.7669 3.4857 3.4857 3.7776 3.7776 4.1287 4.1287 4.2380 4.2380 5.1095 5.1095 5.2948 5.2948 5.5906 5.5906 5.6628 5.6628 5.9948 5.9948 6.0363 6.0363 6.7303 6.7303 6.9536 6.9536 7.6609 7.6609 7.8477 7.8477 12.0064 12.0064 12.7455 12.7455 13.9906 13.9906 14.2531 14.2531 k = 0.3000 0.5208 0.3091 ( 3374 PWs) bands (ev): -6.5370 -6.5370 -6.5039 -6.5039 2.6392 2.6392 2.7866 2.7866 3.4768 3.4768 3.7612 3.7612 4.1644 4.1644 4.2811 4.2811 5.1026 5.1026 5.2774 5.2774 5.5931 5.5931 5.6624 5.6624 5.9926 5.9926 6.0381 6.0381 6.6940 6.6940 6.8999 6.8999 7.5958 7.5958 7.7715 7.7715 12.0543 12.0543 12.7106 12.7106 14.0125 14.0125 14.3453 14.3453 k = 0.3125 0.5208 0.3091 ( 3376 PWs) bands (ev): -6.5328 -6.5328 -6.5015 -6.5015 2.6625 2.6625 2.8066 2.8066 3.4666 3.4666 3.7416 3.7416 4.2040 4.2040 4.3255 4.3255 5.0965 5.0965 5.2603 5.2603 5.5957 5.5957 5.6617 5.6617 5.9901 5.9901 6.0396 6.0396 6.6607 6.6607 6.8482 6.8482 7.5302 7.5302 7.6944 7.6944 12.0982 12.0982 12.6782 12.6782 14.0414 14.0414 14.4377 14.4377 k = 0.3250 0.5208 0.3091 ( 3374 PWs) bands (ev): -6.5288 -6.5288 -6.4993 -6.4993 2.6860 2.6860 2.8270 2.8270 3.4552 3.4552 3.7195 3.7195 4.2468 4.2468 4.3708 4.3708 5.0914 5.0914 5.2437 5.2437 5.5983 5.5983 5.6607 5.6607 5.9872 5.9872 6.0405 6.0405 6.6304 6.6304 6.7984 6.7984 7.4646 7.4646 7.6173 7.6173 12.1380 12.1380 12.6482 12.6482 14.0775 14.0775 14.5292 14.5292 k = 0.3375 0.5208 0.3091 ( 3374 PWs) bands (ev): -6.5249 -6.5249 -6.4972 -6.4972 2.7095 2.7095 2.8476 2.8476 3.4427 3.4427 3.6954 3.6954 4.2924 4.2924 4.4168 4.4168 5.0873 5.0873 5.2276 5.2276 5.6009 5.6009 5.6593 5.6593 5.9841 5.9841 6.0409 6.0409 6.6027 6.6027 6.7507 6.7507 7.3995 7.3995 7.5410 7.5410 12.1740 12.1740 12.6207 12.6207 14.1208 14.1208 14.6188 14.6188 k = 0.3500 0.5208 0.3091 ( 3374 PWs) bands (ev): -6.5210 -6.5210 -6.4953 -6.4953 2.7332 2.7332 2.8682 2.8682 3.4292 3.4292 3.6698 3.6698 4.3399 4.3399 4.4630 4.4630 5.0844 5.0844 5.2122 5.2122 5.6035 5.6035 5.6572 5.6572 5.9807 5.9807 6.0407 6.0407 6.5775 6.5775 6.7052 6.7052 7.3356 7.3356 7.4660 7.4660 12.2062 12.2062 12.5956 12.5956 14.1710 14.1710 14.7060 14.7060 k = 0.3625 0.5208 0.3091 ( 3378 PWs) bands (ev): -6.5173 -6.5173 -6.4936 -6.4936 2.7570 2.7570 2.8888 2.8888 3.4149 3.4149 3.6431 3.6431 4.3889 4.3889 4.5089 4.5089 5.0828 5.0828 5.1977 5.1977 5.6058 5.6058 5.6545 5.6545 5.9771 5.9771 6.0397 6.0397 6.5544 6.5544 6.6621 6.6621 7.2734 7.2734 7.3934 7.3934 12.2350 12.2350 12.5727 12.5727 14.2276 14.2276 14.7901 14.7901 k = 0.3750 0.5208 0.3091 ( 3378 PWs) bands (ev): -6.5138 -6.5138 -6.4920 -6.4920 2.7808 2.7808 2.9092 2.9092 3.4002 3.4002 3.6155 3.6155 4.4388 4.4388 4.5540 4.5540 5.0824 5.0824 5.1841 5.1841 5.6079 5.6079 5.6512 5.6512 5.9734 5.9734 6.0378 6.0378 6.5331 6.5331 6.6214 6.6214 7.2137 7.2137 7.3238 7.3238 12.2606 12.2606 12.5519 12.5519 14.2903 14.2903 14.8704 14.8704 k = 0.3875 0.5208 0.3091 ( 3374 PWs) bands (ev): -6.5104 -6.5104 -6.4907 -6.4907 2.8046 2.8046 2.9290 2.9290 3.3854 3.3854 3.5873 3.5873 4.4888 4.4888 4.5977 4.5977 5.0835 5.0835 5.1718 5.1718 5.6097 5.6097 5.6471 5.6471 5.9698 5.9698 6.0351 6.0351 6.5134 6.5134 6.5836 6.5836 7.1572 7.1572 7.2580 7.2580 12.2834 12.2834 12.5329 12.5329 14.3584 14.3584 14.9463 14.9463 k = 0.4000 0.5208 0.3091 ( 3376 PWs) bands (ev): -6.5072 -6.5072 -6.4896 -6.4896 2.8282 2.8282 2.9478 2.9478 3.3710 3.3710 3.5589 3.5589 4.5383 4.5383 4.6391 4.6391 5.0861 5.0861 5.1608 5.1608 5.6108 5.6108 5.6422 5.6422 5.9662 5.9662 6.0313 6.0313 6.4949 6.4949 6.5489 6.5489 7.1049 7.1049 7.1968 7.1968 12.3037 12.3037 12.5156 12.5156 14.4313 14.4313 15.0168 15.0168 k = 0.4125 0.5208 0.3091 ( 3374 PWs) bands (ev): -6.5042 -6.5042 -6.4887 -6.4887 2.8516 2.8516 2.9652 2.9652 3.3577 3.3577 3.5304 3.5304 4.5863 4.5863 4.6774 4.6774 5.0902 5.0902 5.1514 5.1514 5.6111 5.6111 5.6368 5.6368 5.9629 5.9629 6.0264 6.0264 6.4773 6.4773 6.5179 6.5179 7.0575 7.0575 7.1406 7.1406 12.3219 12.3219 12.4998 12.4998 14.5084 14.5084 15.0809 15.0809 k = 0.4250 0.5208 0.3091 ( 3370 PWs) bands (ev): -6.5014 -6.5014 -6.4881 -6.4881 2.8746 2.8746 2.9805 2.9805 3.3461 3.3461 3.5022 3.5022 4.6319 4.6319 4.7118 4.7118 5.0955 5.0955 5.1436 5.1436 5.6104 5.6104 5.6310 5.6310 5.9602 5.9602 6.0204 6.0204 6.4606 6.4606 6.4909 6.4909 7.0161 7.0161 7.0900 7.0900 12.3382 12.3382 12.4852 12.4852 14.5890 14.5890 15.1366 15.1366 k = 0.4375 0.5208 0.3091 ( 3368 PWs) bands (ev): -6.4988 -6.4988 -6.4877 -6.4877 2.8971 2.8971 2.9929 2.9929 3.3373 3.3373 3.4745 3.4745 4.6740 4.6740 4.7415 4.7415 5.1017 5.1017 5.1378 5.1378 5.6087 5.6087 5.6250 5.6250 5.9583 5.9583 6.0133 6.0133 6.4449 6.4449 6.4683 6.4683 6.9813 6.9813 7.0454 7.0454 12.3530 12.3530 12.4718 12.4718 14.6723 14.6723 15.1813 15.1813 k = 0.4500 0.5208 0.3091 ( 3362 PWs) bands (ev): -6.4965 -6.4965 -6.4876 -6.4876 2.9188 2.9188 3.0015 3.0015 3.3322 3.3322 3.4478 3.4478 4.7114 4.7114 4.7656 4.7656 5.1083 5.1083 5.1340 5.1340 5.6063 5.6063 5.6192 5.6192 5.9577 5.9577 6.0053 6.0053 6.4310 6.4310 6.4498 6.4498 6.9538 6.9538 7.0071 7.0071 12.3666 12.3666 12.4592 12.4592 14.7575 14.7575 15.2103 15.2103 k = 0.4625 0.5208 0.3091 ( 3366 PWs) bands (ev): -6.4945 -6.4945 -6.4878 -6.4878 2.9393 2.9393 3.0056 3.0056 3.3316 3.3316 3.4223 3.4223 4.7431 4.7431 4.7836 4.7836 5.1147 5.1147 5.1318 5.1318 5.6035 5.6035 5.6136 5.6136 5.9586 5.9586 5.9967 5.9967 6.4198 6.4198 6.4349 6.4349 6.9339 6.9339 6.9753 6.9753 12.3793 12.3793 12.4472 12.4472 14.8435 14.8435 15.2175 15.2175 k = 0.4750 0.5208 0.3091 ( 3366 PWs) bands (ev): -6.4927 -6.4927 -6.4882 -6.4882 2.9582 2.9582 3.0048 3.0048 3.3360 3.3360 3.3987 3.3987 4.7682 4.7682 4.7949 4.7949 5.1202 5.1202 5.1307 5.1307 5.6014 5.6014 5.6086 5.6086 5.9613 5.9613 5.9879 5.9879 6.4124 6.4124 6.4232 6.4232 6.9219 6.9219 6.9502 6.9502 12.3912 12.3912 12.4358 12.4358 14.9288 14.9288 15.1978 15.1978 k = 0.4875 0.5208 0.3091 ( 3358 PWs) bands (ev): -6.4911 -6.4911 -6.4889 -6.4889 2.9750 2.9750 2.9990 2.9990 3.3455 3.3455 3.3776 3.3776 4.7860 4.7860 4.7993 4.7993 5.1246 5.1246 5.1297 5.1297 5.6008 5.6008 5.6046 5.6046 5.9658 5.9658 5.9795 5.9795 6.4092 6.4092 6.4149 6.4149 6.9178 6.9178 6.9322 6.9322 12.4026 12.4026 12.4247 12.4247 15.0114 15.0114 15.1523 15.1523 k = 0.5000 0.5208 0.3091 ( 3360 PWs) bands (ev): -6.4899 -6.4899 -6.4899 -6.4899 2.9888 2.9888 2.9888 2.9888 3.3596 3.3596 3.3596 3.3596 4.7964 4.7964 4.7964 4.7964 5.1278 5.1278 5.1278 5.1278 5.6018 5.6018 5.6018 5.6018 5.9719 5.9719 5.9719 5.9719 6.4101 6.4101 6.4101 6.4101 6.9213 6.9213 6.9213 6.9213 12.4137 12.4137 12.4137 12.4137 15.0876 15.0876 15.0876 15.0876 k = 0.5000 0.5208 0.3091 ( 3360 PWs) bands (ev): -6.4899 -6.4899 -6.4899 -6.4899 2.9888 2.9888 2.9888 2.9888 3.3596 3.3596 3.3596 3.3596 4.7964 4.7964 4.7964 4.7964 5.1278 5.1278 5.1278 5.1278 5.6018 5.6018 5.6018 5.6018 5.9719 5.9719 5.9719 5.9719 6.4101 6.4101 6.4101 6.4101 6.9213 6.9213 6.9213 6.9213 12.4137 12.4137 12.4137 12.4137 15.0876 15.0876 15.0876 15.0876 k = 0.5000 0.5272 0.2983 ( 3360 PWs) bands (ev): -6.4900 -6.4900 -6.4900 -6.4900 2.9869 2.9869 2.9905 2.9905 3.3591 3.3591 3.3624 3.3624 4.7961 4.7961 4.7964 4.7964 5.1266 5.1266 5.1286 5.1286 5.6017 5.6017 5.6025 5.6025 5.9670 5.9670 5.9756 5.9756 6.4056 6.4056 6.4142 6.4142 6.9127 6.9127 6.9328 6.9328 12.4057 12.4057 12.4113 12.4113 15.0468 15.0468 15.0934 15.0934 k = 0.5000 0.5336 0.2875 ( 3356 PWs) bands (ev): -6.4905 -6.4905 -6.4904 -6.4904 2.9848 2.9848 2.9918 2.9918 3.3610 3.3610 3.3676 3.3676 4.7955 4.7955 4.7962 4.7962 5.1250 5.1250 5.1291 5.1291 5.6022 5.6022 5.6038 5.6038 5.9609 5.9609 5.9780 5.9780 6.4008 6.4008 6.4175 6.4175 6.9073 6.9073 6.9470 6.9470 12.3875 12.3875 12.3985 12.3985 14.9837 14.9837 15.0631 15.0631 k = 0.5000 0.5400 0.2768 ( 3352 PWs) bands (ev): -6.4912 -6.4912 -6.4911 -6.4911 2.9825 2.9825 2.9928 2.9928 3.3654 3.3654 3.3751 3.3751 4.7946 4.7946 4.7957 4.7957 5.1229 5.1229 5.1292 5.1292 5.6030 5.6030 5.6057 5.6057 5.9534 5.9534 5.9792 5.9792 6.3959 6.3959 6.4199 6.4199 6.9053 6.9053 6.9637 6.9637 12.3593 12.3593 12.3754 12.3754 14.9107 14.9107 15.0084 15.0084 k = 0.5000 0.5464 0.2660 ( 3358 PWs) bands (ev): -6.4922 -6.4922 -6.4921 -6.4921 2.9800 2.9800 2.9935 2.9935 3.3722 3.3722 3.3848 3.3848 4.7933 4.7933 4.7950 4.7950 5.1203 5.1203 5.1292 5.1292 5.6041 5.6041 5.6081 5.6081 5.9446 5.9446 5.9792 5.9792 6.3913 6.3913 6.4213 6.4213 6.9066 6.9066 6.9825 6.9825 12.3216 12.3216 12.3421 12.3421 14.8354 14.8354 14.9422 14.9422 k = 0.5000 0.5527 0.2552 ( 3368 PWs) bands (ev): -6.4935 -6.4935 -6.4933 -6.4933 2.9774 2.9774 2.9939 2.9939 3.3814 3.3814 3.3968 3.3968 4.7916 4.7916 4.7941 4.7941 5.1171 5.1171 5.1290 5.1290 5.6053 5.6053 5.6110 5.6110 5.9345 5.9345 5.9782 5.9782 6.3871 6.3871 6.4217 6.4217 6.9110 6.9110 7.0030 7.0030 12.2747 12.2747 12.2992 12.2992 14.7624 14.7624 14.8728 14.8728 k = 0.5000 0.5527 0.2552 ( 3368 PWs) bands (ev): -6.4935 -6.4935 -6.4933 -6.4933 2.9774 2.9774 2.9939 2.9939 3.3814 3.3814 3.3968 3.3968 4.7916 4.7916 4.7941 4.7941 5.1171 5.1171 5.1290 5.1290 5.6053 5.6053 5.6110 5.6110 5.9345 5.9345 5.9782 5.9782 6.3871 6.3871 6.4217 6.4217 6.9110 6.9110 7.0030 7.0030 12.2747 12.2747 12.2992 12.2992 14.7624 14.7624 14.8728 14.8728 k = 0.5000 0.5515 0.2429 ( 3366 PWs) bands (ev): -6.4946 -6.4946 -6.4944 -6.4944 2.9810 2.9810 2.9960 2.9960 3.3956 3.3956 3.4101 3.4101 4.7972 4.7972 4.8033 4.8033 5.1151 5.1151 5.1276 5.1276 5.6058 5.6058 5.6103 5.6103 5.9298 5.9298 5.9760 5.9760 6.3769 6.3769 6.4178 6.4178 6.9035 6.9035 7.0039 7.0039 12.1936 12.1936 12.2200 12.2200 14.7310 14.7310 14.8388 14.8388 k = 0.5000 0.5502 0.2305 ( 3370 PWs) bands (ev): -6.4959 -6.4959 -6.4957 -6.4957 2.9844 2.9844 2.9979 2.9979 3.4142 3.4142 3.4277 3.4277 4.8035 4.8035 4.8132 4.8132 5.1121 5.1121 5.1253 5.1253 5.6062 5.6062 5.6098 5.6098 5.9244 5.9244 5.9733 5.9733 6.3666 6.3666 6.4133 6.4133 6.8948 6.8948 7.0033 7.0033 12.0993 12.0993 12.1267 12.1267 14.7050 14.7050 14.8083 14.8083 k = 0.5000 0.5489 0.2182 ( 3370 PWs) bands (ev): -6.4974 -6.4974 -6.4972 -6.4972 2.9876 2.9876 2.9995 2.9995 3.4370 3.4370 3.4495 3.4495 4.8106 4.8106 4.8238 4.8238 5.1081 5.1081 5.1223 5.1223 5.6065 5.6065 5.6096 5.6096 5.9183 5.9183 5.9703 5.9703 6.3562 6.3562 6.4081 6.4081 6.8851 6.8851 7.0010 7.0010 11.9946 11.9946 12.0225 12.0225 14.6829 14.6829 14.7804 14.7804 k = 0.5000 0.5476 0.2058 ( 3368 PWs) bands (ev): -6.4992 -6.4992 -6.4989 -6.4989 2.9905 2.9905 3.0009 3.0009 3.4639 3.4639 3.4754 3.4754 4.8183 4.8183 4.8351 4.8351 5.1033 5.1033 5.1187 5.1187 5.6067 5.6067 5.6098 5.6098 5.9113 5.9113 5.9667 5.9667 6.3459 6.3459 6.4024 6.4024 6.8744 6.8744 6.9973 6.9973 11.8823 11.8823 11.9101 11.9101 14.6635 14.6635 14.7545 14.7545 k = 0.5000 0.5464 0.1934 ( 3372 PWs) bands (ev): -6.5011 -6.5011 -6.5008 -6.5008 2.9930 2.9930 3.0020 3.0020 3.4947 3.4947 3.5052 3.5052 4.8265 4.8265 4.8469 4.8469 5.0976 5.0976 5.1144 5.1144 5.6067 5.6067 5.6101 5.6101 5.9033 5.9033 5.9625 5.9625 6.3356 6.3356 6.3960 6.3960 6.8629 6.8629 6.9920 6.9920 11.7647 11.7647 11.7922 11.7922 14.6458 14.6458 14.7300 14.7300 k = 0.5000 0.5451 0.1811 ( 3372 PWs) bands (ev): -6.5032 -6.5032 -6.5029 -6.5029 2.9953 2.9953 3.0030 3.0030 3.5293 3.5293 3.5388 3.5388 4.8351 4.8351 4.8590 4.8590 5.0913 5.0913 5.1096 5.1096 5.6067 5.6067 5.6109 5.6109 5.8944 5.8944 5.9576 5.9576 6.3255 6.3255 6.3891 6.3891 6.8506 6.8506 6.9852 6.9852 11.6439 11.6439 11.6708 11.6708 14.6291 14.6291 14.7065 14.7065 k = 0.5000 0.5438 0.1687 ( 3372 PWs) bands (ev): -6.5054 -6.5054 -6.5051 -6.5051 2.9974 2.9974 3.0038 3.0038 3.5672 3.5672 3.5757 3.5757 4.8441 4.8441 4.8713 4.8713 5.0844 5.0844 5.1045 5.1045 5.6065 5.6065 5.6119 5.6119 5.8845 5.8845 5.9520 5.9520 6.3157 6.3157 6.3816 6.3816 6.8376 6.8376 6.9768 6.9768 11.5218 11.5218 11.5480 11.5480 14.6129 14.6129 14.6837 14.6837 k = 0.5000 0.5425 0.1563 ( 3362 PWs) bands (ev): -6.5076 -6.5076 -6.5073 -6.5073 2.9993 2.9993 3.0046 3.0046 3.6082 3.6082 3.6158 3.6158 4.8533 4.8533 4.8838 4.8838 5.0773 5.0773 5.0991 5.0991 5.6061 5.6061 5.6132 5.6132 5.8734 5.8734 5.9456 5.9456 6.3062 6.3062 6.3737 6.3737 6.8243 6.8243 6.9672 6.9672 11.4000 11.4000 11.4254 11.4254 14.5972 14.5972 14.6617 14.6617 k = 0.5000 0.5412 0.1440 ( 3360 PWs) bands (ev): -6.5100 -6.5100 -6.5097 -6.5097 3.0010 3.0010 3.0053 3.0053 3.6520 3.6520 3.6587 3.6587 4.8626 4.8626 4.8959 4.8959 5.0702 5.0702 5.0935 5.0935 5.6055 5.6055 5.6148 5.6148 5.8611 5.8611 5.9382 5.9382 6.2971 6.2971 6.3653 6.3653 6.8106 6.8106 6.9561 6.9561 11.2797 11.2797 11.3043 11.3043 14.5819 14.5819 14.6404 14.6404 k = 0.5000 0.5400 0.1316 ( 3360 PWs) bands (ev): -6.5124 -6.5124 -6.5121 -6.5121 3.0025 3.0025 3.0061 3.0061 3.6982 3.6982 3.7040 3.7040 4.8718 4.8718 4.9076 4.9076 5.0632 5.0632 5.0879 5.0879 5.6047 5.6047 5.6165 5.6165 5.8476 5.8476 5.9298 5.9298 6.2885 6.2885 6.3564 6.3564 6.7967 6.7967 6.9436 6.9436 11.1622 11.1622 11.1859 11.1859 14.5668 14.5668 14.6198 14.6198 k = 0.5000 0.5387 0.1193 ( 3358 PWs) bands (ev): -6.5149 -6.5149 -6.5146 -6.5146 3.0040 3.0040 3.0068 3.0068 3.7464 3.7464 3.7514 3.7514 4.8809 4.8809 4.9183 4.9183 5.0570 5.0570 5.0824 5.0824 5.6035 5.6035 5.6183 5.6183 5.8330 5.8330 5.9203 5.9203 6.2804 6.2804 6.3473 6.3473 6.7829 6.7829 6.9299 6.9299 11.0486 11.0486 11.0713 11.0713 14.5522 14.5522 14.6000 14.6000 k = 0.5000 0.5374 0.1069 ( 3352 PWs) bands (ev): -6.5173 -6.5173 -6.5170 -6.5170 3.0054 3.0054 3.0076 3.0076 3.7962 3.7962 3.8003 3.8003 4.8896 4.8896 4.9276 4.9276 5.0519 5.0519 5.0773 5.0773 5.6020 5.6020 5.6200 5.6200 5.8174 5.8174 5.9096 5.9096 6.2730 6.2730 6.3380 6.3380 6.7694 6.7694 6.9151 6.9151 10.9396 10.9396 10.9614 10.9614 14.5381 14.5381 14.5811 14.5811 k = 0.5000 0.5361 0.0945 ( 3346 PWs) bands (ev): -6.5197 -6.5197 -6.5194 -6.5194 3.0067 3.0067 3.0083 3.0083 3.8471 3.8471 3.8504 3.8504 4.8979 4.8979 4.9348 4.9348 5.0487 5.0487 5.0725 5.0725 5.6000 5.6000 5.6215 5.6215 5.8011 5.8011 5.8978 5.8978 6.2663 6.2663 6.3286 6.3286 6.7563 6.7563 6.8994 6.8994 10.8362 10.8362 10.8568 10.8568 14.5247 14.5247 14.5631 14.5631 k = 0.5000 0.5349 0.0822 ( 3348 PWs) bands (ev): -6.5220 -6.5220 -6.5217 -6.5217 3.0079 3.0079 3.0091 3.0091 3.8985 3.8985 3.9010 3.9010 4.9055 4.9055 4.9395 4.9395 5.0478 5.0478 5.0683 5.0683 5.5974 5.5974 5.6223 5.6223 5.7844 5.7844 5.8848 5.8848 6.2603 6.2603 6.3193 6.3193 6.7439 6.7439 6.8827 6.8827 10.7389 10.7389 10.7584 10.7584 14.5120 14.5120 14.5462 14.5462 k = 0.5000 0.5336 0.0698 ( 3346 PWs) bands (ev): -6.5242 -6.5242 -6.5239 -6.5239 3.0091 3.0091 3.0099 3.0099 3.9500 3.9500 3.9516 3.9516 4.9123 4.9123 4.9414 4.9414 5.0494 5.0494 5.0648 5.0648 5.5941 5.5941 5.6221 5.6221 5.7680 5.7680 5.8709 5.8709 6.2551 6.2551 6.3103 6.3103 6.7324 6.7324 6.8654 6.8654 10.6484 10.6484 10.6666 10.6666 14.5003 14.5003 14.5306 14.5306 k = 0.5000 0.5323 0.0574 ( 3346 PWs) bands (ev): -6.5262 -6.5262 -6.5260 -6.5260 3.0102 3.0102 3.0107 3.0107 4.0007 4.0007 4.0015 4.0015 4.9180 4.9180 4.9407 4.9407 5.0534 5.0534 5.0623 5.0623 5.5900 5.5900 5.6200 5.6200 5.7528 5.7528 5.8562 5.8562 6.2508 6.2508 6.3016 6.3016 6.7220 6.7220 6.8476 6.8476 10.5652 10.5652 10.5821 10.5821 14.4895 14.4895 14.5161 14.5161 k = 0.5000 0.5310 0.0451 ( 3352 PWs) bands (ev): -6.5282 -6.5282 -6.5279 -6.5279 3.0112 3.0112 3.0115 3.0115 4.0499 4.0499 4.0499 4.0499 4.9226 4.9226 4.9381 4.9381 5.0588 5.0588 5.0608 5.0608 5.5850 5.5850 5.6155 5.6155 5.7399 5.7399 5.8410 5.8410 6.2474 6.2474 6.2933 6.2933 6.7129 6.7129 6.8296 6.8296 10.4898 10.4898 10.5052 10.5052 14.4797 14.4797 14.5028 14.5028 k = 0.5000 0.5297 0.0327 ( 3354 PWs) bands (ev): -6.5299 -6.5299 -6.5297 -6.5297 3.0121 3.0121 3.0122 3.0122 4.0961 4.0961 4.0969 4.0969 4.9260 4.9260 4.9345 4.9345 5.0605 5.0605 5.0651 5.0651 5.5791 5.5791 5.6080 5.6080 5.7303 5.7303 5.8257 5.8257 6.2448 6.2448 6.2857 6.2857 6.7055 6.7055 6.8116 6.8116 10.4225 10.4225 10.4364 10.4364 14.4710 14.4710 14.4909 14.4909 k = 0.5000 0.5285 0.0204 ( 3354 PWs) bands (ev): -6.5315 -6.5315 -6.5313 -6.5313 3.0129 3.0129 3.0129 3.0129 4.1393 4.1393 4.1406 4.1406 4.9280 4.9280 4.9305 4.9305 5.0615 5.0615 5.0714 5.0714 5.5723 5.5723 5.5975 5.5975 5.7245 5.7245 5.8108 5.8108 6.2432 6.2432 6.2787 6.2787 6.6999 6.6999 6.7940 6.7940 10.3638 10.3638 10.3759 10.3759 14.4636 14.4636 14.4804 14.4804 k = 0.5000 0.5272 0.0080 ( 3354 PWs) bands (ev): -6.5328 -6.5328 -6.5327 -6.5327 3.0136 3.0136 3.0136 3.0136 4.1783 4.1783 4.1800 4.1800 4.9266 4.9266 4.9286 4.9286 5.0637 5.0637 5.0771 5.0771 5.5650 5.5650 5.5851 5.5851 5.7223 5.7223 5.7966 5.7966 6.2423 6.2423 6.2723 6.2723 6.6962 6.6962 6.7770 6.7770 10.3139 10.3139 10.3242 10.3242 14.4575 14.4575 14.4712 14.4712 k = 0.5000 0.5259-0.0044 ( 3346 PWs) bands (ev): -6.5339 -6.5339 -6.5338 -6.5338 3.0141 3.0141 3.0142 3.0142 4.2123 4.2123 4.2142 4.2142 4.9233 4.9233 4.9281 4.9281 5.0671 5.0671 5.0817 5.0817 5.5576 5.5576 5.5724 5.5724 5.7229 5.7229 5.7834 5.7834 6.2423 6.2423 6.2665 6.2665 6.6947 6.6947 6.7609 6.7609 10.2730 10.2730 10.2813 10.2813 14.4526 14.4526 14.4635 14.4635 k = 0.5000 0.5246-0.0167 ( 3348 PWs) bands (ev): -6.5348 -6.5348 -6.5347 -6.5347 3.0146 3.0146 3.0147 3.0147 4.2401 4.2401 4.2420 4.2420 4.9210 4.9210 4.9266 4.9266 5.0711 5.0711 5.0848 5.0848 5.5507 5.5507 5.5605 5.5605 5.7257 5.7257 5.7714 5.7714 6.2431 6.2431 6.2614 6.2614 6.6954 6.6954 6.7460 6.7460 10.2412 10.2412 10.2476 10.2476 14.4491 14.4491 14.4571 14.4571 k = 0.5000 0.5234-0.0291 ( 3354 PWs) bands (ev): -6.5355 -6.5355 -6.5354 -6.5354 3.0149 3.0149 3.0150 3.0150 4.2610 4.2610 4.2625 4.2625 4.9197 4.9197 4.9246 4.9246 5.0756 5.0756 5.0860 5.0860 5.5451 5.5451 5.5509 5.5509 5.7301 5.7301 5.7606 5.7606 6.2445 6.2445 6.2568 6.2568 6.6983 6.6983 6.7325 6.7325 10.2188 10.2188 10.2231 10.2231 14.4469 14.4469 14.4522 14.4522 k = 0.5000 0.5221-0.0415 ( 3360 PWs) bands (ev): -6.5358 -6.5358 -6.5358 -6.5358 3.0151 3.0151 3.0152 3.0152 4.2741 4.2741 4.2749 4.2749 4.9196 4.9196 4.9224 4.9224 5.0798 5.0798 5.0855 5.0855 5.5417 5.5417 5.5444 5.5444 5.7358 5.7358 5.7511 5.7511 6.2466 6.2466 6.2527 6.2527 6.7036 6.7036 6.7209 6.7209 10.2057 10.2057 10.2079 10.2079 14.4461 14.4461 14.4487 14.4487 k = 0.5000 0.5208-0.0538 ( 3360 PWs) bands (ev): -6.5360 -6.5360 -6.5360 -6.5360 3.0152 3.0152 3.0152 3.0152 4.2788 4.2788 4.2788 4.2788 4.9207 4.9207 4.9207 4.9207 5.0833 5.0833 5.0833 5.0833 5.5413 5.5413 5.5413 5.5413 5.7429 5.7429 5.7429 5.7429 6.2494 6.2494 6.2494 6.2494 6.7112 6.7112 6.7112 6.7112 10.2021 10.2021 10.2021 10.2021 14.4466 14.4466 14.4466 14.4466 k = 0.5000 0.5208-0.0538 ( 3360 PWs) bands (ev): -6.5360 -6.5360 -6.5360 -6.5360 3.0152 3.0152 3.0152 3.0152 4.2788 4.2788 4.2788 4.2788 4.9207 4.9207 4.9207 4.9207 5.0833 5.0833 5.0833 5.0833 5.5413 5.5413 5.5413 5.5413 5.7429 5.7429 5.7429 5.7429 6.2494 6.2494 6.2494 6.2494 6.7112 6.7112 6.7112 6.7112 10.2021 10.2021 10.2021 10.2021 14.4466 14.4466 14.4466 14.4466 k = 0.4875 0.5208-0.0538 ( 3358 PWs) bands (ev): -6.5372 -6.5372 -6.5350 -6.5350 3.0129 3.0129 3.0170 3.0170 4.2687 4.2687 4.2896 4.2896 4.9105 4.9105 4.9285 4.9285 5.0693 5.0693 5.0941 5.0941 5.5242 5.5242 5.5578 5.5578 5.7380 5.7380 5.7494 5.7494 6.2222 6.2222 6.2813 6.2813 6.6580 6.6580 6.7658 6.7658 10.2003 10.2003 10.2099 10.2099 14.4314 14.4314 14.4647 14.4647 k = 0.4750 0.5208-0.0538 ( 3356 PWs) bands (ev): -6.5387 -6.5387 -6.5343 -6.5343 3.0102 3.0102 3.0183 3.0183 4.2593 4.2593 4.3011 4.3011 4.8979 4.8979 4.9343 4.9343 5.0523 5.0523 5.1016 5.1016 5.5074 5.5074 5.5730 5.5730 5.7347 5.7347 5.7575 5.7575 6.2001 6.2001 6.3175 6.3175 6.6066 6.6066 6.8214 6.8214 10.2048 10.2048 10.2236 10.2236 14.4189 14.4189 14.4854 14.4854 k = 0.4625 0.5208-0.0538 ( 3352 PWs) bands (ev): -6.5406 -6.5406 -6.5339 -6.5339 3.0070 3.0070 3.0191 3.0191 4.2504 4.2504 4.3132 4.3132 4.8825 4.8825 4.9380 4.9380 5.0326 5.0326 5.1059 5.1059 5.4915 5.4915 5.5861 5.5861 5.7330 5.7330 5.7674 5.7674 6.1831 6.1831 6.3572 6.3572 6.5578 6.5578 6.8778 6.8778 10.2157 10.2157 10.2430 10.2430 14.4092 14.4092 14.5086 14.5086 k = 0.4500 0.5208-0.0538 ( 3356 PWs) bands (ev): -6.5426 -6.5426 -6.5338 -6.5338 3.0035 3.0035 3.0193 3.0193 4.2418 4.2418 4.3257 4.3257 4.8640 4.8640 4.9398 4.9398 5.0107 5.0107 5.1072 5.1072 5.4773 5.4773 5.5969 5.5969 5.7329 5.7329 5.7790 5.7790 6.1710 6.1710 6.3980 6.3980 6.5133 6.5133 6.9346 6.9346 10.2332 10.2332 10.2679 10.2679 14.4024 14.4024 14.5343 14.5343 k = 0.4375 0.5208-0.0538 ( 3356 PWs) bands (ev): -6.5450 -6.5450 -6.5339 -6.5339 2.9996 2.9996 3.0191 3.0191 4.2333 4.2333 4.3385 4.3385 4.8423 4.8423 4.9395 4.9395 4.9875 4.9875 5.1059 5.1059 5.4652 5.4652 5.6056 5.6056 5.7344 5.7344 5.7923 5.7923 6.1637 6.1637 6.4263 6.4263 6.4868 6.4868 6.9914 6.9914 10.2573 10.2573 10.2980 10.2980 14.3984 14.3984 14.5623 14.5623 k = 0.4250 0.5208-0.0538 ( 3352 PWs) bands (ev): -6.5476 -6.5476 -6.5344 -6.5344 2.9955 2.9955 3.0183 3.0183 4.2247 4.2247 4.3512 4.3512 4.8175 4.8175 4.9358 4.9358 4.9650 4.9650 5.1025 5.1025 5.4554 5.4554 5.6124 5.6124 5.7374 5.7374 5.8070 5.8070 6.1605 6.1605 6.4061 6.4061 6.5141 6.5141 7.0480 7.0480 10.2883 10.2883 10.3331 10.3331 14.3973 14.3973 14.5925 14.5925 k = 0.4125 0.5208-0.0538 ( 3352 PWs) bands (ev): -6.5504 -6.5504 -6.5351 -6.5351 2.9912 2.9912 3.0172 3.0172 4.2158 4.2158 4.3633 4.3633 4.7897 4.7897 4.9221 4.9221 4.9504 4.9504 5.0974 5.0974 5.4480 5.4480 5.6180 5.6180 5.7419 5.7419 5.8227 5.8227 6.1605 6.1605 6.3701 6.3701 6.5624 6.5624 7.1041 7.1041 10.3261 10.3261 10.3731 10.3731 14.3991 14.3991 14.6247 14.6247 k = 0.4000 0.5208-0.0538 ( 3358 PWs) bands (ev): -6.5534 -6.5534 -6.5360 -6.5360 2.9867 2.9867 3.0157 3.0157 4.2061 4.2061 4.3739 4.3739 4.7594 4.7594 4.8979 4.8979 4.9453 4.9453 5.0908 5.0908 5.4428 5.4428 5.6228 5.6228 5.7479 5.7479 5.8393 5.8393 6.1626 6.1626 6.3351 6.3351 6.6154 6.6154 7.1592 7.1592 10.3709 10.3709 10.4175 10.4175 14.4037 14.4037 14.6587 14.6587 k = 0.3875 0.5208-0.0538 ( 3350 PWs) bands (ev): -6.5567 -6.5567 -6.5372 -6.5372 2.9821 2.9821 3.0140 3.0140 4.1957 4.1957 4.3823 4.3823 4.7278 4.7278 4.8706 4.8706 4.9432 4.9432 5.0831 5.0831 5.4399 5.4399 5.6273 5.6273 5.7554 5.7554 5.8567 5.8567 6.1649 6.1649 6.3047 6.3047 6.6707 6.6707 7.2134 7.2134 10.4225 10.4225 10.4662 10.4662 14.4111 14.4111 14.6943 14.6943 k = 0.3750 0.5208-0.0538 ( 3344 PWs) bands (ev): -6.5601 -6.5601 -6.5386 -6.5386 2.9774 2.9774 3.0120 3.0120 4.1841 4.1841 4.3870 4.3870 4.6958 4.6958 4.8429 4.8429 4.9423 4.9423 5.0744 5.0744 5.4388 5.4388 5.6317 5.6317 5.7643 5.7643 5.8746 5.8746 6.1641 6.1641 6.2821 6.2821 6.7277 6.7277 7.2662 7.2662 10.4811 10.4811 10.5189 10.5189 14.4213 14.4213 14.7311 14.7311 k = 0.3625 0.5208-0.0538 ( 3340 PWs) bands (ev): -6.5637 -6.5637 -6.5403 -6.5403 2.9727 2.9727 3.0099 3.0099 4.1714 4.1714 4.3867 4.3867 4.6647 4.6647 4.8162 4.8162 4.9425 4.9425 5.0649 5.0649 5.4392 5.4392 5.6361 5.6361 5.7747 5.7747 5.8929 5.8929 6.1565 6.1565 6.2709 6.2709 6.7857 6.7857 7.3175 7.3175 10.5463 10.5463 10.5753 10.5753 14.4340 14.4340 14.7688 14.7688 k = 0.3500 0.5208-0.0538 ( 3340 PWs) bands (ev): -6.5675 -6.5675 -6.5421 -6.5421 2.9680 2.9680 3.0077 3.0077 4.1573 4.1573 4.3796 4.3796 4.6353 4.6353 4.7919 4.7919 4.9437 4.9437 5.0547 5.0547 5.4407 5.4407 5.6409 5.6409 5.7864 5.7864 5.9115 5.9115 6.1411 6.1411 6.2719 6.2719 6.8447 6.8447 7.3671 7.3671 10.6179 10.6179 10.6354 10.6354 14.4493 14.4493 14.8069 14.8069 k = 0.3375 0.5208-0.0538 ( 3346 PWs) bands (ev): -6.5714 -6.5714 -6.5442 -6.5442 2.9632 2.9632 3.0055 3.0055 4.1419 4.1419 4.3649 4.3649 4.6078 4.6078 4.7715 4.7715 4.9460 4.9460 5.0440 5.0440 5.4428 5.4428 5.6458 5.6458 5.7993 5.7993 5.9306 5.9306 6.1210 6.1210 6.2819 6.2819 6.9043 6.9043 7.4149 7.4149 10.6922 10.6922 10.7022 10.7022 14.4669 14.4669 14.8448 14.8448 k = 0.3250 0.5208-0.0538 ( 3346 PWs) bands (ev): -6.5754 -6.5754 -6.5464 -6.5464 2.9584 2.9584 3.0034 3.0034 4.1252 4.1252 4.3427 4.3427 4.5811 4.5811 4.7562 4.7562 4.9495 4.9495 5.0332 5.0332 5.4454 5.4454 5.6511 5.6511 5.8134 5.8134 5.9500 5.9500 6.0995 6.0995 6.2975 6.2975 6.9645 6.9645 7.4610 7.4610 10.7600 10.7600 10.7844 10.7844 14.4866 14.4866 14.8820 14.8820 k = 0.3125 0.5208-0.0538 ( 3360 PWs) bands (ev): -6.5795 -6.5795 -6.5488 -6.5488 2.9535 2.9535 3.0013 3.0013 4.1073 4.1073 4.3140 4.3140 4.5540 4.5540 4.7464 4.7464 4.9539 4.9539 5.0224 5.0224 5.4480 5.4480 5.6564 5.6564 5.8283 5.8283 5.9697 5.9697 6.0786 6.0786 6.3167 6.3167 7.0251 7.0251 7.5051 7.5051 10.8276 10.8276 10.8751 10.8751 14.5079 14.5079 14.9175 14.9175 k = 0.3000 0.5208-0.0538 ( 3360 PWs) bands (ev): -6.5837 -6.5837 -6.5512 -6.5512 2.9487 2.9487 2.9995 2.9995 4.0884 4.0884 4.2808 4.2808 4.5255 4.5255 4.7417 4.7417 4.9592 4.9592 5.0123 5.0123 5.4504 5.4504 5.6618 5.6618 5.8438 5.8438 5.9898 5.9898 6.0595 6.0595 6.3389 6.3389 7.0861 7.0861 7.5474 7.5474 10.8965 10.8965 10.9720 10.9720 14.5305 14.5305 14.9502 14.9502 k = 0.2875 0.5208-0.0538 ( 3360 PWs) bands (ev): -6.5879 -6.5879 -6.5539 -6.5539 2.9439 2.9439 2.9979 2.9979 4.0688 4.0688 4.2446 4.2446 4.4954 4.4954 4.7406 4.7406 4.9644 4.9644 5.0041 5.0041 5.4526 5.4526 5.6668 5.6668 5.8595 5.8595 6.0089 6.0089 6.0440 6.0440 6.3633 6.3633 7.1475 7.1475 7.5879 7.5879 10.9666 10.9666 11.0746 11.0746 14.5535 14.5535 14.9786 14.9786 k = 0.2750 0.5208-0.0538 ( 3360 PWs) bands (ev): -6.5922 -6.5922 -6.5566 -6.5566 2.9391 2.9391 2.9965 2.9965 4.0488 4.0488 4.2067 4.2067 4.4640 4.4640 4.7414 4.7414 4.9677 4.9677 4.9997 4.9997 5.4543 5.4543 5.6713 5.6713 5.8751 5.8751 6.0167 6.0167 6.0429 6.0429 6.3898 6.3898 7.2090 7.2090 7.6267 7.6267 11.0374 11.0374 11.1824 11.1824 14.5758 14.5758 15.0009 15.0009 k = 0.2625 0.5208-0.0538 ( 3362 PWs) bands (ev): -6.5965 -6.5965 -6.5593 -6.5593 2.9343 2.9343 2.9953 2.9953 4.0284 4.0284 4.1683 4.1683 4.4318 4.4318 4.7426 4.7426 4.9667 4.9667 5.0020 5.0020 5.4554 5.4554 5.6749 5.6749 5.8898 5.8898 6.0083 6.0083 6.0615 6.0615 6.4182 6.4182 7.2708 7.2708 7.6639 7.6639 11.1086 11.1086 11.2950 11.2950 14.5956 14.5956 15.0143 15.0143 k = 0.2500 0.5208-0.0538 ( 3368 PWs) bands (ev): -6.6007 -6.6007 -6.5621 -6.5621 2.9295 2.9295 2.9943 2.9943 4.0080 4.0080 4.1300 4.1300 4.3991 4.3991 4.7430 4.7430 4.9629 4.9629 5.0097 5.0097 5.4560 5.4560 5.6775 5.6775 5.9033 5.9033 5.9994 5.9994 6.0845 6.0845 6.4483 6.4483 7.3327 7.3327 7.6994 7.6994 11.1796 11.1796 11.4119 11.4119 14.6105 14.6105 15.0158 15.0158 k = 0.2375 0.5208-0.0538 ( 3368 PWs) bands (ev): -6.6049 -6.6049 -6.5650 -6.5650 2.9247 2.9247 2.9936 2.9936 3.9880 3.9880 4.0924 4.0924 4.3663 4.3663 4.7418 4.7418 4.9588 4.9588 5.0206 5.0206 5.4561 5.4561 5.6789 5.6789 5.9148 5.9148 5.9933 5.9933 6.1088 6.1088 6.4801 6.4801 7.3946 7.3946 7.7336 7.7336 11.2500 11.2500 11.5329 11.5329 14.6171 14.6171 15.0017 15.0017 k = 0.2250 0.5208-0.0538 ( 3370 PWs) bands (ev): -6.6091 -6.6091 -6.5679 -6.5679 2.9199 2.9199 2.9930 2.9930 3.9685 3.9685 4.0559 4.0559 4.3337 4.3337 4.7384 4.7384 4.9558 4.9558 5.0332 5.0332 5.4558 5.4558 5.6790 5.6790 5.9237 5.9237 5.9906 5.9906 6.1338 6.1338 6.5134 6.5134 7.4564 7.4564 7.7664 7.7664 11.3193 11.3193 11.6572 11.6572 14.6109 14.6109 14.9688 14.9688 k = 0.2125 0.5208-0.0538 ( 3368 PWs) bands (ev): -6.6131 -6.6131 -6.5707 -6.5707 2.9151 2.9151 2.9925 2.9925 3.9498 3.9498 4.0210 4.0210 4.3015 4.3015 4.7327 4.7327 4.9542 4.9542 5.0470 5.0470 5.4551 5.4551 5.6779 5.6779 5.9297 5.9297 5.9916 5.9916 6.1591 6.1591 6.5480 6.5480 7.5181 7.5181 7.7980 7.7980 11.3869 11.3869 11.7846 11.7846 14.5874 14.5874 14.9154 14.9154 k = 0.2000 0.5208-0.0538 ( 3368 PWs) bands (ev): -6.6171 -6.6171 -6.5735 -6.5735 2.9104 2.9104 2.9922 2.9922 3.9320 3.9320 3.9878 3.9878 4.2697 4.2697 4.7248 4.7248 4.9540 4.9540 5.0616 5.0616 5.4540 5.4540 5.6756 5.6756 5.9334 5.9334 5.9955 5.9955 6.1844 6.1844 6.5836 6.5836 7.5795 7.5795 7.8285 7.8285 11.4525 11.4525 11.9144 11.9144 14.5434 14.5434 14.8428 14.8428 k = 0.1875 0.5208-0.0538 ( 3372 PWs) bands (ev): -6.6209 -6.6209 -6.5763 -6.5763 2.9057 2.9057 2.9919 2.9919 3.9152 3.9152 3.9567 3.9567 4.2385 4.2385 4.7150 4.7150 4.9550 4.9550 5.0767 5.0767 5.4525 5.4525 5.6722 5.6722 5.9356 5.9356 6.0012 6.0012 6.2094 6.2094 6.6200 6.6200 7.6402 7.6402 7.8580 7.8580 11.5156 11.5156 12.0459 12.0459 14.4790 14.4790 14.7547 14.7547 k = 0.1750 0.5208-0.0538 ( 3382 PWs) bands (ev): -6.6246 -6.6246 -6.5789 -6.5789 2.9011 2.9011 2.9916 2.9916 3.8993 3.8993 3.9281 3.9281 4.2080 4.2080 4.7039 4.7039 4.9569 4.9569 5.0922 5.0922 5.4507 5.4507 5.6678 5.6678 5.9372 5.9372 6.0076 6.0076 6.2338 6.2338 6.6566 6.6566 7.7001 7.7001 7.8866 7.8866 11.5758 11.5758 12.1787 12.1787 14.3977 14.3977 14.6562 14.6562 k = 0.1625 0.5208-0.0538 ( 3382 PWs) bands (ev): -6.6281 -6.6281 -6.5815 -6.5815 2.8966 2.8966 2.9914 2.9914 3.8833 3.8833 3.9033 3.9033 4.1783 4.1783 4.6918 4.6918 4.9594 4.9594 5.1078 5.1078 5.4488 5.4488 5.6629 5.6629 5.9387 5.9387 6.0142 6.0142 6.2574 6.2574 6.6933 6.6933 7.7589 7.7589 7.9143 7.9143 11.6327 11.6327 12.3118 12.3118 14.3049 14.3049 14.5521 14.5521 k = 0.1500 0.5208-0.0538 ( 3386 PWs) bands (ev): -6.6314 -6.6314 -6.5840 -6.5840 2.8922 2.8922 2.9911 2.9911 3.8651 3.8651 3.8847 3.8847 4.1495 4.1495 4.6791 4.6791 4.9623 4.9623 5.1233 5.1233 5.4465 5.4465 5.6574 5.6574 5.9402 5.9402 6.0205 6.0205 6.2798 6.2798 6.7294 6.7294 7.8160 7.8160 7.9413 7.9413 11.6859 11.6859 12.4446 12.4446 14.2058 14.2058 14.4464 14.4464 k = 0.1375 0.5208-0.0538 ( 3384 PWs) bands (ev): -6.6346 -6.6346 -6.5863 -6.5863 2.8880 2.8880 2.9908 2.9908 3.8448 3.8448 3.8723 3.8723 4.1217 4.1217 4.6663 4.6663 4.9654 4.9654 5.1385 5.1385 5.4441 5.4441 5.6517 5.6517 5.9418 5.9418 6.0263 6.0263 6.3011 6.3011 6.7646 6.7646 7.8710 7.8710 7.9677 7.9677 11.7353 11.7353 12.5760 12.5760 14.1047 14.1047 14.3423 14.3423 k = 0.1250 0.5208-0.0538 ( 3378 PWs) bands (ev): -6.6375 -6.6375 -6.5885 -6.5885 2.8840 2.8840 2.9904 2.9904 3.8250 3.8250 3.8635 3.8635 4.0949 4.0949 4.6537 4.6537 4.9685 4.9685 5.1534 5.1534 5.4416 5.4416 5.6460 5.6460 5.9435 5.9435 6.0316 6.0316 6.3209 6.3209 6.7985 6.7985 7.9230 7.9230 7.9939 7.9939 11.7805 11.7805 12.7048 12.7048 14.0049 14.0049 14.2423 14.2423 k = 0.1125 0.5208-0.0538 ( 3374 PWs) bands (ev): -6.6402 -6.6402 -6.5906 -6.5906 2.8801 2.8801 2.9899 2.9899 3.8069 3.8069 3.8572 3.8572 4.0692 4.0692 4.6414 4.6414 4.9716 4.9716 5.1676 5.1676 5.4389 5.4389 5.6403 5.6403 5.9453 5.9453 6.0363 6.0363 6.3391 6.3391 6.8304 6.8304 7.9702 7.9702 8.0210 8.0210 11.8213 11.8213 12.8298 12.8298 13.9092 13.9092 14.1485 14.1485 k = 0.1000 0.5208-0.0538 ( 3372 PWs) bands (ev): -6.6426 -6.6426 -6.5924 -6.5924 2.8766 2.8766 2.9894 2.9894 3.7907 3.7907 3.8533 3.8533 4.0446 4.0446 4.6298 4.6298 4.9745 4.9745 5.1811 5.1811 5.4360 5.4360 5.6348 5.6348 5.9470 5.9470 6.0405 6.0405 6.3555 6.3555 6.8601 6.8601 8.0096 8.0096 8.0512 8.0512 11.8577 11.8577 12.9490 12.9490 13.8193 13.8193 14.0628 14.0628 k = 0.0875 0.5208-0.0538 ( 3372 PWs) bands (ev): -6.6448 -6.6448 -6.5941 -6.5941 2.8733 2.8733 2.9889 2.9889 3.7764 3.7764 3.8514 3.8514 4.0212 4.0212 4.6191 4.6191 4.9771 4.9771 5.1937 5.1937 5.4331 5.4331 5.6297 5.6297 5.9486 5.9486 6.0441 6.0441 6.3702 6.3702 6.8872 6.8872 8.0390 8.0390 8.0858 8.0858 11.8896 11.8896 13.0605 13.0605 13.7369 13.7369 13.9870 13.9870 k = 0.0750 0.5208-0.0538 ( 3372 PWs) bands (ev): -6.6467 -6.6467 -6.5956 -6.5956 2.8704 2.8704 2.9884 2.9884 3.7642 3.7642 3.8515 3.8515 3.9991 3.9991 4.6094 4.6094 4.9795 4.9795 5.2052 5.2052 5.4302 5.4302 5.6249 5.6249 5.9502 5.9502 6.0471 6.0471 6.3832 6.3832 6.9112 6.9112 8.0613 8.0613 8.1214 8.1214 11.9169 11.9169 13.1614 13.1614 13.6633 13.6633 13.9231 13.9231 k = 0.0625 0.5208-0.0538 ( 3376 PWs) bands (ev): -6.6484 -6.6484 -6.5968 -6.5968 2.8678 2.8678 2.9878 2.9878 3.7540 3.7540 3.8537 3.8537 3.9784 3.9784 4.6010 4.6010 4.9815 4.9815 5.2155 5.2155 5.4274 5.4274 5.6207 5.6207 5.9515 5.9515 6.0496 6.0496 6.3941 6.3941 6.9320 6.9320 8.0793 8.0793 8.1543 8.1543 11.9398 11.9398 13.2485 13.2485 13.5992 13.5992 13.8729 13.8729 k = 0.0500 0.5208-0.0538 ( 3368 PWs) bands (ev): -6.6497 -6.6497 -6.5979 -6.5979 2.8657 2.8657 2.9873 2.9873 3.7458 3.7458 3.8577 3.8577 3.9591 3.9591 4.5939 4.5939 4.9833 4.9833 5.2243 5.2243 5.4249 5.4249 5.6172 5.6172 5.9526 5.9526 6.0517 6.0517 6.4032 6.4032 6.9494 6.9494 8.0939 8.0939 8.1827 8.1827 11.9582 11.9582 13.3184 13.3184 13.5457 13.5457 13.8382 13.8382 k = 0.0375 0.5208-0.0538 ( 3372 PWs) bands (ev): -6.6508 -6.6508 -6.5987 -6.5987 2.8640 2.8640 2.9869 2.9869 3.7394 3.7394 3.8635 3.8635 3.9414 3.9414 4.5882 4.5882 4.9846 4.9846 5.2314 5.2314 5.4227 5.4227 5.6143 5.6143 5.9535 5.9535 6.0531 6.0531 6.4102 6.4102 6.9631 6.9631 8.1053 8.1053 8.2054 8.2054 11.9724 11.9724 13.3690 13.3690 13.5031 13.5031 13.8191 13.8191 k = 0.0250 0.5208-0.0538 ( 3374 PWs) bands (ev): -6.6515 -6.6515 -6.5993 -6.5993 2.8627 2.8627 2.9866 2.9866 3.7349 3.7349 3.8709 3.8709 3.9255 3.9255 4.5842 4.5842 4.9856 4.9856 5.2367 5.2367 5.4210 5.4210 5.6123 5.6123 5.9542 5.9542 6.0542 6.0542 6.4152 6.4152 6.9729 6.9729 8.1136 8.1136 8.2221 8.2221 11.9823 11.9823 13.4011 13.4011 13.4715 13.4715 13.8126 13.8126 k = 0.0125 0.5208-0.0538 ( 3374 PWs) bands (ev): -6.6520 -6.6520 -6.5997 -6.5997 2.8620 2.8620 2.9864 2.9864 3.7323 3.7323 3.8790 3.8790 3.9122 3.9122 4.5817 4.5817 4.9862 4.9862 5.2399 5.2399 5.4199 5.4199 5.6111 5.6111 5.9545 5.9545 6.0549 6.0549 6.4183 6.4183 6.9789 6.9789 8.1185 8.1185 8.2323 8.2323 11.9883 11.9883 13.4192 13.4192 13.4507 13.4507 13.8127 13.8127 k = 0.0000 0.5208-0.0538 ( 3372 PWs) bands (ev): -6.6521 -6.6521 -6.5998 -6.5998 2.8618 2.8618 2.9863 2.9863 3.7314 3.7314 3.8839 3.8839 3.9057 3.9057 4.5808 4.5808 4.9864 4.9864 5.2410 5.2410 5.4195 5.4195 5.6106 5.6106 5.9547 5.9547 6.0552 6.0552 6.4193 6.4193 6.9809 6.9809 8.1202 8.1202 8.2358 8.2358 11.9902 11.9902 13.4269 13.4269 13.4414 13.4414 13.8136 13.8136 k = 0.0000 0.5208-0.0538 ( 3372 PWs) bands (ev): -6.6521 -6.6521 -6.5998 -6.5998 2.8618 2.8618 2.9863 2.9863 3.7314 3.7314 3.8839 3.8839 3.9057 3.9057 4.5808 4.5808 4.9864 4.9864 5.2410 5.2410 5.4195 5.4195 5.6106 5.6106 5.9547 5.9547 6.0552 6.0552 6.4193 6.4193 6.9809 6.9809 8.1202 8.1202 8.2358 8.2358 11.9902 11.9902 13.4269 13.4269 13.4414 13.4414 13.8136 13.8136 k = 0.0000 0.5221-0.0415 ( 3371 PWs) bands (ev): -6.6519 -6.6519 -6.5997 -6.5997 2.8568 2.8568 2.9877 2.9877 3.7311 3.7311 3.8834 3.8834 3.9075 3.9075 4.5748 4.5748 4.9854 4.9854 5.2414 5.2414 5.4211 5.4211 5.6108 5.6108 5.9522 5.9522 6.0550 6.0550 6.4296 6.4296 6.9851 6.9851 8.1205 8.1205 8.2359 8.2359 11.9860 11.9860 13.4052 13.4052 13.4571 13.4571 13.8227 13.8227 k = 0.0000 0.5234-0.0291 ( 3372 PWs) bands (ev): -6.6512 -6.6512 -6.5997 -6.5997 2.8427 2.8427 2.9910 2.9910 3.7304 3.7304 3.8820 3.8820 3.9129 3.9129 4.5568 4.5568 4.9831 4.9831 5.2429 5.2429 5.4254 5.4254 5.6113 5.6113 5.9453 5.9453 6.0544 6.0544 6.4590 6.4590 6.9977 6.9977 8.1213 8.1213 8.2362 8.2362 11.9734 11.9734 13.3706 13.3706 13.4750 13.4750 13.8483 13.8483 k = 0.0000 0.5246-0.0167 ( 3375 PWs) bands (ev): -6.6500 -6.6500 -6.5995 -6.5995 2.8215 2.8215 2.9948 2.9948 3.7291 3.7291 3.8798 3.8798 3.9212 3.9212 4.5275 4.5275 4.9808 4.9808 5.2454 5.2454 5.4315 5.4315 5.6123 5.6123 5.9358 5.9358 6.0539 6.0539 6.5045 6.5045 7.0187 7.0187 8.1227 8.1227 8.2367 8.2367 11.9527 11.9527 13.3298 13.3298 13.4930 13.4930 13.8860 13.8860 k = 0.0000 0.5259-0.0044 ( 3379 PWs) bands (ev): -6.6483 -6.6483 -6.5993 -6.5993 2.7951 2.7951 2.9976 2.9976 3.7273 3.7273 3.8767 3.8767 3.9318 3.9318 4.4881 4.4881 4.9799 4.9799 5.2488 5.2488 5.4382 5.4382 5.6138 5.6138 5.9255 5.9255 6.0534 6.0534 6.5626 6.5626 7.0481 7.0481 8.1244 8.1244 8.2375 8.2375 11.9242 11.9242 13.2848 13.2848 13.5128 13.5128 13.9320 13.9320 k = 0.0000 0.5272 0.0080 ( 3385 PWs) bands (ev): -6.6462 -6.6462 -6.5991 -6.5991 2.7646 2.7646 2.9989 2.9989 3.7248 3.7248 3.8728 3.8728 3.9435 3.9435 4.4406 4.4406 4.9816 4.9816 5.2535 5.2535 5.4447 5.4447 5.6159 5.6159 5.9155 5.9155 6.0530 6.0530 6.6296 6.6296 7.0860 7.0860 8.1266 8.1266 8.2386 8.2386 11.8884 11.8884 13.2375 13.2375 13.5353 13.5353 13.9835 13.9835 k = 0.0000 0.5285 0.0204 ( 3389 PWs) bands (ev): -6.6436 -6.6436 -6.5989 -6.5989 2.7314 2.7314 2.9983 2.9983 3.7219 3.7219 3.8682 3.8682 3.9552 3.9552 4.3874 4.3874 4.9862 4.9862 5.2593 5.2593 5.4504 5.4504 5.6186 5.6186 5.9066 5.9066 6.0527 6.0527 6.7025 6.7025 7.1326 7.1326 8.1291 8.1291 8.2401 8.2401 11.8459 11.8459 13.1892 13.1892 13.5611 13.5611 14.0386 14.0386 k = 0.0000 0.5297 0.0327 ( 3387 PWs) bands (ev): -6.6406 -6.6406 -6.5986 -6.5986 2.6963 2.6963 2.9955 2.9955 3.7185 3.7185 3.8628 3.8628 3.9653 3.9653 4.3314 4.3314 4.9940 4.9940 5.2663 5.2663 5.4553 5.4553 5.6219 5.6219 5.8992 5.8992 6.0524 6.0524 6.7786 6.7786 7.1878 7.1878 8.1319 8.1319 8.2419 8.2419 11.7972 11.7972 13.1407 13.1407 13.5902 13.5902 14.0964 14.0964 k = 0.0000 0.5310 0.0451 ( 3387 PWs) bands (ev): -6.6372 -6.6372 -6.5984 -6.5984 2.6599 2.6599 2.9906 2.9906 3.7146 3.7146 3.8567 3.8567 3.9715 3.9715 4.2761 4.2761 5.0047 5.0047 5.2743 5.2743 5.4595 5.4595 5.6259 5.6259 5.8933 5.8933 6.0521 6.0521 6.8558 6.8558 7.2516 7.2516 8.1348 8.1348 8.2442 8.2442 11.7432 11.7432 13.0927 13.0927 13.6227 13.6227 14.1564 14.1564 k = 0.0000 0.5323 0.0574 ( 3389 PWs) bands (ev): -6.6334 -6.6334 -6.5981 -6.5981 2.6230 2.6230 2.9835 2.9835 3.7103 3.7103 3.8498 3.8498 3.9707 3.9707 4.2255 4.2255 5.0181 5.0181 5.2833 5.2833 5.4632 5.4632 5.6301 5.6301 5.8888 5.8888 6.0518 6.0518 6.9325 6.9325 7.3232 7.3232 8.1377 8.1377 8.2471 8.2471 11.6845 11.6845 13.0455 13.0455 13.6584 13.6584 14.2184 14.2184 k = 0.0000 0.5336 0.0698 ( 3383 PWs) bands (ev): -6.6293 -6.6293 -6.5979 -6.5979 2.5860 2.5860 2.9741 2.9741 3.7058 3.7058 3.8423 3.8423 3.9592 3.9592 4.1848 4.1848 5.0339 5.0339 5.2933 5.2933 5.4667 5.4667 5.6347 5.6347 5.8856 5.8856 6.0515 6.0515 7.0080 7.0080 7.4019 7.4019 8.1407 8.1407 8.2504 8.2504 11.6219 11.6219 12.9995 12.9995 13.6971 13.6971 14.2824 14.2824 k = 0.0000 0.5349 0.0822 ( 3385 PWs) bands (ev): -6.6248 -6.6248 -6.5978 -6.5978 2.5496 2.5496 2.9623 2.9623 3.7010 3.7010 3.8338 3.8338 3.9345 3.9345 4.1572 4.1572 5.0516 5.0516 5.3041 5.3041 5.4704 5.4704 5.6393 5.6393 5.8834 5.8834 6.0510 6.0510 7.0818 7.0818 7.4858 7.4858 8.1435 8.1435 8.2544 8.2544 11.5562 11.5562 12.9549 12.9549 13.7387 13.7387 14.3483 14.3483 k = 0.0000 0.5361 0.0945 ( 3383 PWs) bands (ev): -6.6201 -6.6201 -6.5978 -6.5978 2.5141 2.5141 2.9481 2.9481 3.6962 3.6962 3.8238 3.8238 3.8991 3.8991 4.1419 4.1419 5.0710 5.0710 5.3157 5.3157 5.4745 5.4745 5.6440 5.6440 5.8823 5.8823 6.0504 6.0504 7.1543 7.1543 7.5734 7.5734 8.1462 8.1462 8.2590 8.2590 11.4881 11.4881 12.9118 12.9118 13.7828 13.7828 14.4165 14.4165 k = 0.0000 0.5374 0.1069 ( 3385 PWs) bands (ev): -6.6151 -6.6151 -6.5979 -6.5979 2.4799 2.4799 2.9315 2.9315 3.6911 3.6911 3.8097 3.8097 3.8608 3.8608 4.1344 4.1344 5.0916 5.0916 5.3280 5.3280 5.4791 5.4791 5.6486 5.6486 5.8821 5.8821 6.0495 6.0495 7.2255 7.2255 7.6628 7.6628 8.1489 8.1489 8.2642 8.2642 11.4186 11.4186 12.8703 12.8703 13.8292 13.8292 14.4871 14.4871 k = 0.0000 0.5387 0.1193 ( 3383 PWs) bands (ev): -6.6098 -6.6098 -6.5981 -6.5981 2.4473 2.4473 2.9123 2.9123 3.6860 3.6860 3.7842 3.7842 3.8318 3.8318 4.1309 4.1309 5.1130 5.1130 5.3410 5.3410 5.4842 5.4842 5.6530 5.6530 5.8827 5.8827 6.0485 6.0485 7.2958 7.2958 7.7518 7.7518 8.1518 8.1518 8.2699 8.2699 11.3484 11.3484 12.8304 12.8304 13.8775 13.8775 14.5603 14.5603 k = 0.0000 0.5400 0.1316 ( 3383 PWs) bands (ev): -6.6045 -6.6045 -6.5984 -6.5984 2.4167 2.4167 2.8906 2.8906 3.6808 3.6808 3.7468 3.7468 3.8159 3.8159 4.1289 4.1289 5.1348 5.1348 5.3544 5.3544 5.4899 5.4899 5.6573 5.6573 5.8841 5.8841 6.0471 6.0471 7.3653 7.3653 7.8385 7.8385 8.1552 8.1552 8.2762 8.2762 11.2784 11.2784 12.7923 12.7923 13.9273 13.9273 14.6355 14.6355 k = 0.0000 0.5412 0.1440 ( 3377 PWs) bands (ev): -6.6001 -6.6001 -6.5978 -6.5978 2.3884 2.3884 2.8667 2.8667 3.6753 3.6753 3.7073 3.7073 3.8053 3.8053 4.1272 4.1272 5.1567 5.1567 5.3683 5.3683 5.4962 5.4962 5.6613 5.6613 5.8861 5.8861 6.0455 6.0455 7.4342 7.4342 7.9205 7.9205 8.1598 8.1598 8.2830 8.2830 11.2093 11.2093 12.7561 12.7561 13.9781 13.9781 14.7110 14.7110 k = 0.0000 0.5425 0.1563 ( 3381 PWs) bands (ev): -6.6002 -6.6002 -6.5928 -6.5928 2.3624 2.3624 2.8406 2.8406 3.6642 3.6642 3.6754 3.6754 3.7965 3.7965 4.1252 4.1252 5.1781 5.1781 5.3822 5.3822 5.5029 5.5029 5.6650 5.6650 5.8888 5.8888 6.0434 6.0434 7.5022 7.5022 7.9943 7.9943 8.1675 8.1675 8.2906 8.2906 11.1422 11.1422 12.7216 12.7216 14.0294 14.0294 14.7766 14.7766 k = 0.0000 0.5438 0.1687 ( 3381 PWs) bands (ev): -6.6012 -6.6012 -6.5871 -6.5871 2.3391 2.3391 2.8128 2.8128 3.6331 3.6331 3.6672 3.6672 3.7888 3.7888 4.1228 4.1228 5.1989 5.1989 5.3961 5.3961 5.5100 5.5100 5.6684 5.6684 5.8921 5.8921 6.0410 6.0410 7.5692 7.5692 8.0543 8.0543 8.1821 8.1821 8.2994 8.2994 11.0778 11.0778 12.6889 12.6889 14.0804 14.0804 14.7982 14.7982 k = 0.0000 0.5451 0.1811 ( 3385 PWs) bands (ev): -6.6025 -6.6025 -6.5813 -6.5813 2.3186 2.3186 2.7836 2.7836 3.6029 3.6029 3.6620 3.6620 3.7819 3.7819 4.1200 4.1200 5.2186 5.2186 5.4097 5.4097 5.5174 5.5174 5.6715 5.6715 5.8960 5.8960 6.0382 6.0382 7.6350 7.6350 8.0933 8.0933 8.2084 8.2084 8.3105 8.3105 11.0171 11.0171 12.6581 12.6581 14.1301 14.1301 14.7828 14.7828 k = 0.0000 0.5464 0.1934 ( 3387 PWs) bands (ev): -6.6041 -6.6041 -6.5755 -6.5755 2.3010 2.3010 2.7537 2.7537 3.5765 3.5765 3.6571 3.6571 3.7759 3.7759 4.1169 4.1169 5.2372 5.2372 5.4227 5.4227 5.5248 5.5248 5.6743 5.6743 5.9005 5.9005 6.0348 6.0348 7.6992 7.6992 8.1127 8.1127 8.2414 8.2414 8.3265 8.3265 10.9610 10.9610 12.6290 12.6290 14.1774 14.1774 14.7613 14.7613 k = 0.0000 0.5476 0.2058 ( 3376 PWs) bands (ev): -6.6059 -6.6059 -6.5697 -6.5697 2.2864 2.2864 2.7236 2.7236 3.5539 3.5539 3.6523 3.6523 3.7708 3.7708 4.1138 4.1138 5.2544 5.2544 5.4351 5.4351 5.5325 5.5325 5.6768 5.6768 5.9056 5.9056 6.0311 6.0311 7.7613 7.7613 8.1218 8.1218 8.2679 8.2679 8.3503 8.3503 10.9104 10.9104 12.6018 12.6018 14.2210 14.2210 14.7417 14.7417 k = 0.0000 0.5489 0.2182 ( 3373 PWs) bands (ev): -6.6081 -6.6081 -6.5640 -6.5640 2.2749 2.2749 2.6939 2.6939 3.5349 3.5349 3.6476 3.6476 3.7666 3.7666 4.1106 4.1106 5.2700 5.2700 5.4465 5.4465 5.5399 5.5399 5.6791 5.6791 5.9112 5.9112 6.0267 6.0267 7.8205 7.8205 8.1266 8.1266 8.2840 8.2840 8.3789 8.3789 10.8663 10.8663 12.5762 12.5762 14.2593 14.2593 14.7261 14.7261 k = 0.0000 0.5502 0.2305 ( 3379 PWs) bands (ev): -6.6106 -6.6106 -6.5584 -6.5584 2.2664 2.2664 2.6651 2.6651 3.5192 3.5192 3.6431 3.6431 3.7634 3.7634 4.1076 4.1076 5.2837 5.2837 5.4567 5.4567 5.5468 5.5468 5.6811 5.6811 5.9171 5.9171 6.0218 6.0218 7.8763 7.8763 8.1296 8.1296 8.2936 8.2936 8.4053 8.4053 10.8293 10.8293 12.5523 12.5523 14.2907 14.2907 14.7149 14.7149 k = 0.0000 0.5515 0.2429 ( 3379 PWs) bands (ev): -6.6134 -6.6134 -6.5529 -6.5529 2.2611 2.2611 2.6379 2.6379 3.5065 3.5065 3.6386 3.6386 3.7612 3.7612 4.1051 4.1051 5.2955 5.2955 5.4657 5.4657 5.5532 5.5532 5.6830 5.6830 5.9235 5.9235 6.0164 6.0164 7.9276 7.9276 8.1321 8.1321 8.2999 8.2999 8.4250 8.4250 10.8003 10.8003 12.5300 12.5300 14.3137 14.3137 14.7082 14.7082 k = 0.0000 0.5527 0.2552 ( 3377 PWs) bands (ev): -6.6165 -6.6165 -6.5476 -6.5476 2.2589 2.2589 2.6128 2.6128 3.4965 3.4965 3.6344 3.6344 3.7601 3.7601 4.1031 4.1031 5.3055 5.3055 5.4733 5.4733 5.5588 5.5588 5.6848 5.6848 5.9303 5.9303 6.0106 6.0106 7.9735 7.9735 8.1346 8.1346 8.3044 8.3044 8.4361 8.4361 10.7796 10.7796 12.5092 12.5092 14.3270 14.3270 14.7053 14.7053 k = 0.5000 0.4889 0.3629 ( 3368 PWs) bands (ev): -6.4935 -6.4935 -6.4933 -6.4933 2.9774 2.9774 2.9939 2.9939 3.3814 3.3814 3.3968 3.3968 4.7916 4.7916 4.7941 4.7941 5.1171 5.1171 5.1290 5.1290 5.6053 5.6053 5.6110 5.6110 5.9345 5.9345 5.9782 5.9782 6.3871 6.3871 6.4217 6.4217 6.9110 6.9110 7.0030 7.0030 12.2747 12.2747 12.2992 12.2992 14.7624 14.7624 14.8728 14.8728 k = 0.5000 0.4763 0.3629 ( 3364 PWs) bands (ev): -6.4946 -6.4946 -6.4945 -6.4945 2.9662 2.9662 2.9893 2.9893 3.3834 3.3834 3.4040 3.4040 4.7775 4.7775 4.7782 4.7782 5.1131 5.1131 5.1299 5.1299 5.6070 5.6070 5.6177 5.6177 5.9231 5.9231 5.9779 5.9779 6.3977 6.3977 6.4290 6.4290 6.9351 6.9351 7.0391 7.0391 12.2969 12.2969 12.3240 12.3240 14.6920 14.6920 14.8067 14.8067 k = 0.5000 0.4638 0.3629 ( 3360 PWs) bands (ev): -6.4962 -6.4962 -6.4960 -6.4960 2.9525 2.9525 2.9810 2.9810 3.3895 3.3895 3.4143 3.4143 4.7562 4.7562 4.7595 4.7595 5.1084 5.1084 5.1307 5.1307 5.6088 5.6088 5.6245 5.6245 5.9123 5.9123 5.9767 5.9767 6.4124 6.4124 6.4402 6.4402 6.9663 6.9663 7.0806 7.0806 12.3203 12.3203 12.3502 12.3502 14.6182 14.6182 14.7359 14.7359 k = 0.5000 0.4513 0.3629 ( 3362 PWs) bands (ev): -6.4982 -6.4982 -6.4980 -6.4980 2.9367 2.9367 2.9696 2.9696 3.3993 3.3993 3.4272 3.4272 4.7305 4.7305 4.7359 4.7359 5.1036 5.1036 5.1319 5.1319 5.6101 5.6101 5.6307 5.6307 5.9026 5.9026 5.9748 5.9748 6.4309 6.4309 6.4550 6.4550 7.0039 7.0039 7.1268 7.1268 12.3449 12.3449 12.3779 12.3779 14.5418 14.5418 14.6617 14.6617 k = 0.5000 0.4387 0.3629 ( 3358 PWs) bands (ev): -6.5006 -6.5006 -6.5004 -6.5004 2.9191 2.9191 2.9554 2.9554 3.4122 3.4122 3.4421 3.4421 4.7008 4.7008 4.7079 4.7079 5.0993 5.0993 5.1342 5.1342 5.6108 5.6108 5.6358 5.6358 5.8946 5.8946 5.9727 5.9727 6.4525 6.4525 6.4730 6.4730 7.0475 7.0475 7.1773 7.1773 12.3706 12.3706 12.4069 12.4069 14.4633 14.4633 14.5851 14.5851 k = 0.5000 0.4262 0.3629 ( 3358 PWs) bands (ev): -6.5034 -6.5034 -6.5031 -6.5031 2.9001 2.9001 2.9389 2.9389 3.4276 3.4276 3.4587 3.4587 4.6679 4.6679 4.6763 4.6763 5.0960 5.0960 5.1376 5.1376 5.6105 5.6105 5.6392 5.6392 5.8886 5.8886 5.9705 5.9705 6.4770 6.4770 6.4940 6.4940 7.0961 7.0961 7.2315 7.2315 12.3973 12.3973 12.4372 12.4372 14.3835 14.3835 14.5067 14.5067 k = 0.5000 0.4137 0.3629 ( 3356 PWs) bands (ev): -6.5065 -6.5065 -6.5062 -6.5062 2.8801 2.8801 2.9205 2.9205 3.4451 3.4451 3.4764 3.4764 4.6325 4.6325 4.6420 4.6420 5.0939 5.0939 5.1421 5.1421 5.6091 5.6091 5.6407 5.6407 5.8849 5.8849 5.9685 5.9685 6.5041 6.5041 6.5178 6.5178 7.1492 7.1492 7.2890 7.2890 12.4249 12.4249 12.4688 12.4688 14.3029 14.3029 14.4277 14.4277 k = 0.5000 0.4011 0.3629 ( 3358 PWs) bands (ev): -6.5100 -6.5100 -6.5097 -6.5097 2.8591 2.8591 2.9005 2.9005 3.4640 3.4640 3.4950 3.4950 4.5951 4.5951 4.6056 4.6056 5.0929 5.0929 5.1479 5.1479 5.6066 5.6066 5.6401 5.6401 5.8834 5.8834 5.9668 5.9668 6.5334 6.5334 6.5441 6.5441 7.2059 7.2059 7.3491 7.3491 12.4532 12.4532 12.5015 12.5015 14.2223 14.2223 14.3485 14.3485 k = 0.5000 0.3886 0.3629 ( 3360 PWs) bands (ev): -6.5137 -6.5137 -6.5135 -6.5135 2.8375 2.8375 2.8794 2.8794 3.4839 3.4839 3.5140 3.5140 4.5567 4.5567 4.5679 4.5679 5.0932 5.0932 5.1548 5.1548 5.6030 5.6030 5.6377 5.6377 5.8840 5.8840 5.9654 5.9654 6.5648 6.5648 6.5727 6.5727 7.2657 7.2657 7.4114 7.4114 12.4817 12.4817 12.5350 12.5350 14.1421 14.1421 14.2703 14.2703 k = 0.5000 0.3761 0.3629 ( 3366 PWs) bands (ev): -6.5178 -6.5178 -6.5175 -6.5175 2.8153 2.8153 2.8572 2.8572 3.5045 3.5045 3.5332 3.5332 4.5177 4.5177 4.5297 4.5297 5.0945 5.0945 5.1625 5.1625 5.5986 5.5986 5.6335 5.6335 5.8864 5.8864 5.9644 5.9644 6.5981 6.5981 6.6037 6.6037 7.3278 7.3278 7.4753 7.4753 12.5102 12.5102 12.5690 12.5690 14.0633 14.0633 14.1937 14.1937 k = 0.5000 0.3635 0.3629 ( 3370 PWs) bands (ev): -6.5221 -6.5221 -6.5219 -6.5219 2.7928 2.7928 2.8343 2.8343 3.5253 3.5253 3.5522 3.5522 4.4788 4.4788 4.4914 4.4914 5.0970 5.0970 5.1711 5.1711 5.5936 5.5936 5.6281 5.6281 5.8904 5.8904 5.9639 5.9639 6.6333 6.6333 6.6369 6.6369 7.3915 7.3915 7.5404 7.5404 12.5379 12.5379 12.6028 12.6028 13.9868 13.9868 14.1198 14.1198 k = 0.5000 0.3510 0.3629 ( 3374 PWs) bands (ev): -6.5267 -6.5267 -6.5264 -6.5264 2.7698 2.7698 2.8108 2.8108 3.5460 3.5460 3.5709 3.5709 4.4405 4.4405 4.4537 4.4537 5.1004 5.1004 5.1804 5.1804 5.5880 5.5880 5.6217 5.6217 5.8955 5.8955 5.9637 5.9637 6.6703 6.6703 6.6724 6.6724 7.4562 7.4562 7.6062 7.6062 12.5641 12.5641 12.6357 12.6357 13.9137 13.9137 14.0499 14.0499 k = 0.5000 0.3384 0.3629 ( 3368 PWs) bands (ev): -6.5315 -6.5315 -6.5312 -6.5312 2.7467 2.7467 2.7867 2.7867 3.5663 3.5663 3.5891 3.5891 4.4033 4.4033 4.4170 4.4170 5.1049 5.1049 5.1902 5.1902 5.5821 5.5821 5.6147 5.6147 5.9015 5.9015 5.9639 5.9639 6.7093 6.7093 6.7102 6.7102 7.5214 7.5214 7.6721 7.6721 12.5877 12.5877 12.6664 12.6664 13.8456 13.8456 13.9855 13.9855 k = 0.5000 0.3259 0.3629 ( 3368 PWs) bands (ev): -6.5365 -6.5365 -6.5362 -6.5362 2.7233 2.7233 2.7623 2.7623 3.5861 3.5861 3.6063 3.6063 4.3675 4.3675 4.3817 4.3817 5.1102 5.1102 5.2005 5.2005 5.5759 5.5759 5.6072 5.6072 5.9081 5.9081 5.9644 5.9644 6.7500 6.7500 6.7503 6.7503 7.5865 7.5865 7.7377 7.7377 12.6071 12.6071 12.6932 12.6932 13.7845 13.7845 13.9281 13.9281 k = 0.5000 0.3134 0.3629 ( 3358 PWs) bands (ev): -6.5416 -6.5416 -6.5413 -6.5413 2.6999 2.6999 2.7377 2.7377 3.6049 3.6049 3.6226 3.6226 4.3336 4.3336 4.3482 4.3482 5.1163 5.1163 5.2111 5.2111 5.5697 5.5697 5.5995 5.5995 5.9152 5.9152 5.9652 5.9652 6.7927 6.7927 6.7929 6.7929 7.6511 7.6511 7.8027 7.8027 12.6208 12.6208 12.7138 12.7138 13.7329 13.7329 13.8798 13.8798 k = 0.5000 0.3008 0.3629 ( 3352 PWs) bands (ev): -6.5469 -6.5469 -6.5466 -6.5466 2.6764 2.6764 2.7129 2.7129 3.6225 3.6225 3.6376 3.6376 4.3016 4.3016 4.3166 4.3166 5.1232 5.1232 5.2218 5.2218 5.5635 5.5635 5.5917 5.5917 5.9225 5.9225 5.9662 5.9662 6.8372 6.8372 6.8378 6.8378 7.7146 7.7146 7.8665 7.8665 12.6269 12.6269 12.7256 12.7256 13.6937 13.6937 13.8427 13.8427 k = 0.5000 0.2883 0.3629 ( 3348 PWs) bands (ev): -6.5522 -6.5522 -6.5519 -6.5519 2.6530 2.6530 2.6880 2.6880 3.6388 3.6388 3.6513 3.6513 4.2719 4.2719 4.2872 4.2872 5.1309 5.1309 5.2326 5.2326 5.5574 5.5574 5.5839 5.5839 5.9299 5.9299 5.9673 5.9673 6.8837 6.8837 6.8851 6.8851 7.7767 7.7767 7.9288 7.9288 12.6235 12.6235 12.7258 12.7258 13.6699 13.6699 13.8188 13.8188 k = 0.5000 0.2758 0.3629 ( 3350 PWs) bands (ev): -6.5576 -6.5576 -6.5573 -6.5573 2.6296 2.6296 2.6631 2.6631 3.6535 3.6535 3.6633 3.6633 4.2446 4.2446 4.2602 4.2602 5.1391 5.1391 5.2433 5.2433 5.5515 5.5515 5.5763 5.5763 5.9372 5.9372 5.9686 5.9686 6.9321 6.9321 6.9349 6.9349 7.8370 7.8370 7.9893 7.9893 12.6093 12.6093 12.7125 12.7125 13.6636 13.6636 13.8097 13.8097 k = 0.5000 0.2632 0.3629 ( 3342 PWs) bands (ev): -6.5630 -6.5630 -6.5627 -6.5627 2.6065 2.6065 2.6384 2.6384 3.6665 3.6665 3.6738 3.6738 4.2199 4.2199 4.2356 4.2356 5.1480 5.1480 5.2540 5.2540 5.5459 5.5459 5.5689 5.5689 5.9444 5.9444 5.9700 5.9700 6.9825 6.9825 6.9872 6.9872 7.8951 7.8951 8.0476 8.0476 12.5836 12.5836 12.6848 12.6848 13.6758 13.6758 13.8162 13.8162 k = 0.5000 0.2507 0.3629 ( 3338 PWs) bands (ev): -6.5684 -6.5684 -6.5681 -6.5681 2.5836 2.5836 2.6138 2.6138 3.6777 3.6777 3.6826 3.6826 4.1978 4.1978 4.2137 4.2137 5.1574 5.1574 5.2643 5.2643 5.5406 5.5406 5.5617 5.5617 5.9514 5.9514 5.9715 5.9715 7.0349 7.0349 7.0419 7.0419 7.9507 7.9507 8.1035 8.1035 12.5469 12.5469 12.6439 12.6439 13.7057 13.7057 13.8381 13.8381 k = 0.5000 0.2382 0.3629 ( 3328 PWs) bands (ev): -6.5738 -6.5738 -6.5735 -6.5735 2.5610 2.5610 2.5896 2.5896 3.6870 3.6870 3.6897 3.6897 4.1784 4.1784 4.1942 4.1942 5.1673 5.1673 5.2744 5.2744 5.5357 5.5357 5.5549 5.5549 5.9581 5.9581 5.9731 5.9731 7.0893 7.0893 7.0990 7.0990 8.0036 8.0036 8.1565 8.1565 12.5001 12.5001 12.5916 12.5916 13.7513 13.7513 13.8744 13.8744 k = 0.5000 0.2256 0.3629 ( 3326 PWs) bands (ev): -6.5791 -6.5791 -6.5789 -6.5789 2.5389 2.5389 2.5658 2.5658 3.6943 3.6943 3.6950 3.6950 4.1616 4.1616 4.1773 4.1773 5.1777 5.1777 5.2840 5.2840 5.5311 5.5311 5.5483 5.5483 5.9644 5.9644 5.9747 5.9747 7.1455 7.1455 7.1584 7.1584 8.0534 8.0534 8.2066 8.2066 12.4448 12.4448 12.5303 12.5303 13.8103 13.8103 13.9238 13.9238 k = 0.5000 0.2131 0.3629 ( 3328 PWs) bands (ev): -6.5844 -6.5844 -6.5841 -6.5841 2.5173 2.5173 2.5425 2.5425 3.6987 3.6987 3.6998 3.6998 4.1473 4.1473 4.1627 4.1627 5.1883 5.1883 5.2932 5.2932 5.5269 5.5269 5.5421 5.5421 5.9703 5.9703 5.9763 5.9763 7.2034 7.2034 7.2199 7.2199 8.1000 8.1000 8.2533 8.2533 12.3827 12.3827 12.4625 12.4625 13.8806 13.8806 13.9846 13.9846 k = 0.5000 0.2006 0.3629 ( 3326 PWs) bands (ev): -6.5895 -6.5895 -6.5892 -6.5892 2.4963 2.4963 2.5199 2.5199 3.7010 3.7010 3.7035 3.7035 4.1354 4.1354 4.1504 4.1504 5.1993 5.1993 5.3018 5.3018 5.5230 5.5230 5.5362 5.5362 5.9758 5.9758 5.9779 5.9779 7.2630 7.2630 7.2835 7.2835 8.1431 8.1431 8.2966 8.2966 12.3154 12.3154 12.3901 12.3901 13.9602 13.9602 14.0552 14.0552 k = 0.5000 0.1880 0.3629 ( 3324 PWs) bands (ev): -6.5944 -6.5944 -6.5941 -6.5941 2.4761 2.4761 2.4980 2.4980 3.7020 3.7020 3.7056 3.7056 4.1257 4.1257 4.1401 4.1401 5.2105 5.2105 5.3099 5.3099 5.5196 5.5196 5.5307 5.5307 5.9795 5.9795 5.9808 5.9808 7.3240 7.3240 7.3489 7.3489 8.1826 8.1826 8.3361 8.3361 12.2446 12.2446 12.3147 12.3147 14.0475 14.0475 14.1339 14.1339 k = 0.5000 0.1755 0.3629 ( 3328 PWs) bands (ev): -6.5992 -6.5992 -6.5989 -6.5989 2.4567 2.4567 2.4769 2.4769 3.7018 3.7018 3.7063 3.7063 4.1178 4.1178 4.1316 4.1316 5.2218 5.2218 5.3173 5.3173 5.5165 5.5165 5.5255 5.5255 5.9811 5.9811 5.9852 5.9852 7.3862 7.3862 7.4159 7.4159 8.2182 8.2182 8.3718 8.3718 12.1716 12.1716 12.2376 12.2376 14.1411 14.1411 14.2195 14.2195 k = 0.5000 0.1630 0.3629 ( 3334 PWs) bands (ev): -6.6037 -6.6037 -6.6035 -6.6035 2.4381 2.4381 2.4568 2.4568 3.7008 3.7008 3.7059 3.7059 4.1116 4.1116 4.1246 4.1246 5.2331 5.2331 5.3240 5.3240 5.5137 5.5137 5.5207 5.5207 5.9826 5.9826 5.9891 5.9891 7.4494 7.4494 7.4841 7.4841 8.2499 8.2499 8.4033 8.4033 12.0977 12.0977 12.1600 12.1600 14.2400 14.2400 14.3105 14.3105 k = 0.5000 0.1504 0.3629 ( 3336 PWs) bands (ev): -6.6080 -6.6080 -6.6078 -6.6078 2.4206 2.4206 2.4377 2.4377 3.6991 3.6991 3.7046 3.7046 4.1069 4.1069 4.1190 4.1190 5.2444 5.2444 5.3301 5.3301 5.5112 5.5112 5.5163 5.5163 5.9841 5.9841 5.9925 5.9925 7.5131 7.5131 7.5532 7.5532 8.2775 8.2775 8.4306 8.4306 12.0240 12.0240 12.0828 12.0828 14.3429 14.3429 14.4056 14.4056 k = 0.5000 0.1379 0.3629 ( 3342 PWs) bands (ev): -6.6121 -6.6121 -6.6119 -6.6119 2.4042 2.4042 2.4197 2.4197 3.6969 3.6969 3.7026 3.7026 4.1033 4.1033 4.1144 4.1144 5.2555 5.2555 5.3354 5.3354 5.5089 5.5089 5.5122 5.5122 5.9855 5.9855 5.9954 5.9954 7.5771 7.5771 7.6228 7.6228 8.3009 8.3009 8.4533 8.4533 11.9514 11.9514 12.0069 12.0069 14.4487 14.4487 14.5034 14.5034 k = 0.5000 0.1254 0.3629 ( 3338 PWs) bands (ev): -6.6159 -6.6159 -6.6157 -6.6157 2.3890 2.3890 2.4029 2.4029 3.6945 3.6945 3.7001 3.7001 4.1007 4.1007 4.1108 4.1108 5.2665 5.2665 5.3401 5.3401 5.5069 5.5069 5.5086 5.5086 5.9870 5.9870 5.9978 5.9978 7.6410 7.6410 7.6924 7.6924 8.3201 8.3201 8.4715 8.4715 11.8812 11.8812 11.9334 11.9334 14.5561 14.5561 14.6024 14.6024 k = 0.5000 0.1128 0.3629 ( 3344 PWs) bands (ev): -6.6194 -6.6194 -6.6192 -6.6192 2.3750 2.3750 2.3875 2.3875 3.6919 3.6919 3.6973 3.6973 4.0989 4.0989 4.1079 4.1079 5.2770 5.2770 5.3440 5.3440 5.5051 5.5051 5.5053 5.5053 5.9884 5.9884 5.9997 5.9997 7.7043 7.7043 7.7614 7.7614 8.3350 8.3350 8.4848 8.4848 11.8141 11.8141 11.8628 11.8628 14.6635 14.6635 14.7008 14.7008 k = 0.5000 0.1003 0.3629 ( 3346 PWs) bands (ev): -6.6225 -6.6225 -6.6224 -6.6224 2.3624 2.3624 2.3733 2.3733 3.6894 3.6894 3.6945 3.6945 4.0975 4.0975 4.1056 4.1056 5.2872 5.2872 5.3471 5.3471 5.5025 5.5025 5.5034 5.5034 5.9898 5.9898 6.0012 6.0012 7.7664 7.7664 7.8291 7.8291 8.3456 8.3456 8.4931 8.4931 11.7513 11.7513 11.7962 11.7962 14.7689 14.7689 14.7966 14.7966 k = 0.5000 0.0877 0.3629 ( 3346 PWs) bands (ev): -6.6254 -6.6254 -6.6252 -6.6252 2.3511 2.3511 2.3607 2.3607 3.6870 3.6870 3.6917 3.6917 4.0967 4.0967 4.1037 4.1037 5.2969 5.2969 5.3495 5.3495 5.5001 5.5001 5.5019 5.5019 5.9913 5.9913 6.0022 6.0022 7.8267 7.8267 7.8947 7.8947 8.3521 8.3521 8.4963 8.4963 11.6935 11.6935 11.7344 11.7344 14.8699 14.8699 14.8875 14.8875 k = 0.5000 0.0752 0.3629 ( 3340 PWs) bands (ev): -6.6278 -6.6278 -6.6277 -6.6277 2.3413 2.3413 2.3495 2.3495 3.6849 3.6849 3.6890 3.6890 4.0962 4.0962 4.1022 4.1022 5.3060 5.3060 5.3513 5.3513 5.4982 5.4982 5.5005 5.5005 5.9927 5.9927 6.0028 6.0028 7.8848 7.8848 7.9571 7.9571 8.3550 8.3550 8.4942 8.4942 11.6418 11.6418 11.6781 11.6781 14.9633 14.9633 14.9708 14.9708 k = 0.5000 0.0627 0.3629 ( 3338 PWs) bands (ev): -6.6300 -6.6300 -6.6299 -6.6299 2.3331 2.3331 2.3398 2.3398 3.6830 3.6830 3.6865 3.6865 4.0959 4.0959 4.1009 4.1009 5.3144 5.3144 5.3522 5.3522 5.4966 5.4966 5.4992 5.4992 5.9941 5.9941 6.0031 6.0031 7.9399 7.9399 8.0150 8.0150 8.3548 8.3548 8.4869 8.4869 11.5969 11.5969 11.6282 11.6282 15.0440 15.0440 15.0457 15.0457 k = 0.5000 0.0501 0.3629 ( 3338 PWs) bands (ev): -6.6317 -6.6317 -6.6316 -6.6316 2.3264 2.3264 2.3317 2.3317 3.6815 3.6815 3.6844 3.6844 4.0959 4.0959 4.0998 4.0998 5.3220 5.3220 5.3522 5.3522 5.4955 5.4955 5.4979 5.4979 5.9955 5.9955 6.0031 6.0031 7.9913 7.9913 8.0663 8.0663 8.3530 8.3530 8.4746 8.4746 11.5597 11.5597 11.5855 11.5855 15.1050 15.1050 15.1135 15.1135 k = 0.5000 0.0376 0.3629 ( 3344 PWs) bands (ev): -6.6331 -6.6331 -6.6330 -6.6330 2.3213 2.3213 2.3253 2.3253 3.6803 3.6803 3.6826 3.6826 4.0960 4.0960 4.0989 4.0989 5.3288 5.3288 5.3515 5.3515 5.4946 5.4946 5.4968 5.4968 5.9968 5.9968 6.0027 6.0027 8.0379 8.0379 8.1077 8.1077 8.3522 8.3522 8.4574 8.4574 11.5308 11.5308 11.5506 11.5506 15.1528 15.1528 15.1642 15.1642 k = 0.5000 0.0251 0.3629 ( 3348 PWs) bands (ev): -6.6341 -6.6341 -6.6340 -6.6340 2.3178 2.3178 2.3204 2.3204 3.6796 3.6796 3.6811 3.6811 4.0962 4.0962 4.0982 4.0982 5.3348 5.3348 5.3499 5.3499 5.4942 5.4942 5.4958 5.4958 5.9980 5.9980 6.0021 6.0021 8.0787 8.0787 8.1348 8.1348 8.3563 8.3563 8.4363 8.4363 11.5108 11.5108 11.5242 11.5242 15.1872 15.1872 15.1976 15.1976 k = 0.5000 0.0125 0.3629 ( 3342 PWs) bands (ev): -6.6347 -6.6347 -6.6346 -6.6346 2.3159 2.3159 2.3173 2.3173 3.6794 3.6794 3.6801 3.6801 4.0966 4.0966 4.0975 4.0975 5.3399 5.3399 5.3474 5.3474 5.4942 5.4942 5.4950 5.4950 5.9993 5.9993 6.0013 6.0013 8.1120 8.1120 8.1438 8.1438 8.3687 8.3687 8.4125 8.4125 11.5000 11.5000 11.5068 11.5068 15.2090 15.2090 15.2150 15.2150 k = 0.5000-0.0000 0.3629 ( 3340 PWs) bands (ev): -6.6348 -6.6348 -6.6348 -6.6348 2.3158 2.3158 2.3158 2.3158 3.6795 3.6795 3.6795 3.6795 4.0970 4.0970 4.0970 4.0970 5.3441 5.3441 5.3441 5.3441 5.4945 5.4945 5.4945 5.4945 6.0004 6.0004 6.0004 6.0004 8.1350 8.1350 8.1350 8.1350 8.3887 8.3887 8.3887 8.3887 11.4986 11.4986 11.4986 11.4986 15.2184 15.2184 15.2184 15.2184 k = 0.5000-0.0000 0.3629 ( 3340 PWs) bands (ev): -6.6348 -6.6348 -6.6348 -6.6348 2.3158 2.3158 2.3158 2.3158 3.6795 3.6795 3.6795 3.6795 4.0970 4.0970 4.0970 4.0970 5.3441 5.3441 5.3441 5.3441 5.4945 5.4945 5.4945 5.4945 6.0004 6.0004 6.0004 6.0004 8.1350 8.1350 8.1350 8.1350 8.3887 8.3887 8.3887 8.3887 11.4986 11.4986 11.4986 11.4986 15.2184 15.2184 15.2184 15.2184 k = 0.5000-0.0000 0.3504 ( 3338 PWs) bands (ev): -6.6350 -6.6350 -6.6350 -6.6350 2.3175 2.3175 2.3177 2.3177 3.6797 3.6797 3.6798 3.6798 4.0973 4.0973 4.0977 4.0977 5.3390 5.3390 5.3479 5.3479 5.4912 5.4912 5.4983 5.4983 5.9976 5.9976 6.0021 6.0021 8.1242 8.1242 8.1424 8.1424 8.3762 8.3762 8.3936 8.3936 11.5023 11.5023 11.5035 11.5035 15.1985 15.1985 15.2189 15.2189 k = 0.5000-0.0000 0.3379 ( 3342 PWs) bands (ev): -6.6355 -6.6355 -6.6354 -6.6354 2.3229 2.3229 2.3233 2.3233 3.6803 3.6803 3.6805 3.6805 4.0986 4.0986 4.0993 4.0993 5.3328 5.3328 5.3504 5.3504 5.4883 5.4883 5.5023 5.5023 5.9936 5.9936 6.0028 6.0028 8.1097 8.1097 8.1466 8.1466 8.3560 8.3560 8.3912 8.3912 11.5145 11.5145 11.5168 11.5168 15.1612 15.1612 15.1996 15.1996 k = 0.5000-0.0000 0.3253 ( 3338 PWs) bands (ev): -6.6363 -6.6363 -6.6362 -6.6362 2.3319 2.3319 2.3325 2.3325 3.6814 3.6814 3.6818 3.6818 4.1008 4.1008 4.1019 4.1019 5.3254 5.3254 5.3514 5.3514 5.4861 5.4861 5.5067 5.5067 5.9886 5.9886 6.0024 6.0024 8.0908 8.0908 8.1471 8.1471 8.3292 8.3292 8.3828 8.3828 11.5348 11.5348 11.5381 11.5381 15.1096 15.1096 15.1623 15.1623 k = 0.5000-0.0000 0.3128 ( 3340 PWs) bands (ev): -6.6373 -6.6373 -6.6372 -6.6372 2.3445 2.3445 2.3453 2.3453 3.6829 3.6829 3.6835 3.6835 4.1038 4.1038 4.1053 4.1053 5.3171 5.3171 5.3510 5.3510 5.4844 5.4844 5.5111 5.5111 5.9825 5.9825 6.0010 6.0010 8.0665 8.0665 8.1425 8.1425 8.2976 8.2976 8.3696 8.3696 11.5628 11.5628 11.5669 11.5669 15.0470 15.0470 15.1099 15.1099 k = 0.5000-0.0000 0.3003 ( 3340 PWs) bands (ev): -6.6387 -6.6387 -6.6386 -6.6386 2.3605 2.3605 2.3615 2.3615 3.6850 3.6850 3.6858 3.6858 4.1076 4.1076 4.1096 4.1096 5.3080 5.3080 5.3493 5.3493 5.4833 5.4833 5.5155 5.5155 5.9753 5.9753 5.9986 5.9986 8.0359 8.0359 8.1294 8.1294 8.2655 8.2655 8.3534 8.3534 11.5978 11.5978 11.6027 11.6027 14.9769 14.9769 15.0460 15.0460 k = 0.5000-0.0000 0.2878 ( 3342 PWs) bands (ev): -6.6403 -6.6403 -6.6402 -6.6402 2.3799 2.3799 2.3811 2.3811 3.6876 3.6876 3.6887 3.6887 4.1121 4.1121 4.1147 4.1147 5.2981 5.2981 5.3464 5.3464 5.4825 5.4825 5.5198 5.5198 5.9671 5.9671 5.9952 5.9952 7.9982 7.9982 8.1026 8.1026 8.2387 8.2387 8.3357 8.3357 11.6392 11.6392 11.6445 11.6445 14.9017 14.9017 14.9740 14.9740 k = 0.5000-0.0000 0.2753 ( 3340 PWs) bands (ev): -6.6421 -6.6421 -6.6420 -6.6420 2.4025 2.4025 2.4038 2.4038 3.6908 3.6908 3.6924 3.6924 4.1172 4.1172 4.1205 4.1205 5.2876 5.2876 5.3424 5.3424 5.4821 5.4821 5.5241 5.5241 5.9579 5.9579 5.9908 5.9908 7.9531 7.9531 8.0596 8.0596 8.2209 8.2209 8.3180 8.3180 11.6862 11.6862 11.6918 11.6918 14.8238 14.8238 14.8971 14.8971 k = 0.5000-0.0000 0.2628 ( 3342 PWs) bands (ev): -6.6442 -6.6442 -6.6440 -6.6440 2.4281 2.4281 2.4296 2.4296 3.6947 3.6947 3.6968 3.6968 4.1228 4.1228 4.1268 4.1268 5.2766 5.2766 5.3376 5.3376 5.4818 5.4818 5.5280 5.5280 5.9475 5.9475 5.9855 5.9855 7.9005 7.9005 8.0032 8.0032 8.2102 8.2102 8.3011 8.3011 11.7378 11.7378 11.7435 11.7435 14.7450 14.7450 14.8175 14.8175 k = 0.5000-0.0000 0.2503 ( 3346 PWs) bands (ev): -6.6464 -6.6464 -6.6463 -6.6463 2.4566 2.4566 2.4582 2.4582 3.6994 3.6994 3.7021 3.7021 4.1287 4.1287 4.1337 4.1337 5.2650 5.2650 5.3319 5.3319 5.4816 5.4816 5.5317 5.5317 5.9361 5.9361 5.9792 5.9792 7.8411 7.8411 7.9379 7.9379 8.2033 8.2033 8.2855 8.2855 11.7933 11.7933 11.7990 11.7990 14.6665 14.6665 14.7370 14.7370 k = 0.5000-0.0000 0.2378 ( 3348 PWs) bands (ev): -6.6489 -6.6489 -6.6487 -6.6487 2.4877 2.4877 2.4894 2.4894 3.7048 3.7048 3.7083 3.7083 4.1349 4.1349 4.1409 4.1409 5.2532 5.2532 5.3256 5.3256 5.4814 5.4814 5.5351 5.5351 5.9239 5.9239 5.9720 5.9720 7.7758 7.7758 7.8664 7.8664 8.1981 8.1981 8.2712 8.2712 11.8520 11.8520 11.8575 11.8575 14.5892 14.5892 14.6570 14.6570 k = 0.5000-0.0000 0.2252 ( 3348 PWs) bands (ev): -6.6514 -6.6514 -6.6513 -6.6513 2.5210 2.5210 2.5229 2.5229 3.7112 3.7112 3.7156 3.7156 4.1411 4.1411 4.1483 4.1483 5.2410 5.2410 5.3188 5.3188 5.4811 5.4811 5.5382 5.5382 5.9107 5.9107 5.9641 5.9641 7.7058 7.7058 7.7910 7.7910 8.1937 8.1937 8.2583 8.2583 11.9131 11.9131 11.9183 11.9183 14.5140 14.5140 14.5784 14.5784 k = 0.5000-0.0000 0.2127 ( 3344 PWs) bands (ev): -6.6541 -6.6541 -6.6539 -6.6539 2.5564 2.5564 2.5584 2.5584 3.7186 3.7186 3.7241 3.7241 4.1473 4.1473 4.1559 4.1559 5.2287 5.2287 5.3114 5.3114 5.4808 5.4808 5.5410 5.5410 5.8968 5.8968 5.9553 5.9553 7.6321 7.6321 7.7129 7.7129 8.1896 8.1896 8.2464 8.2464 11.9758 11.9758 11.9808 11.9808 14.4414 14.4414 14.5019 14.5019 k = 0.5000-0.0000 0.2002 ( 3340 PWs) bands (ev): -6.6568 -6.6568 -6.6567 -6.6567 2.5934 2.5934 2.5954 2.5954 3.7271 3.7271 3.7339 3.7339 4.1533 4.1533 4.1634 4.1634 5.2161 5.2161 5.3035 5.3035 5.4803 5.4803 5.5433 5.5433 5.8822 5.8822 5.9457 5.9457 7.5560 7.5560 7.6333 7.6333 8.1856 8.1856 8.2355 8.2355 12.0395 12.0395 12.0442 12.0442 14.3717 14.3717 14.4281 14.4281 k = 0.5000-0.0000 0.1877 ( 3340 PWs) bands (ev): -6.6596 -6.6596 -6.6595 -6.6595 2.6317 2.6317 2.6337 2.6337 3.7368 3.7368 3.7451 3.7451 4.1589 4.1589 4.1707 4.1707 5.2034 5.2034 5.2948 5.2948 5.4797 5.4797 5.5452 5.5452 5.8671 5.8671 5.9355 5.9355 7.4785 7.4785 7.5532 7.5532 8.1816 8.1816 8.2254 8.2254 12.1037 12.1037 12.1080 12.1080 14.3052 14.3052 14.3574 14.3574 k = 0.5000-0.0000 0.1752 ( 3338 PWs) bands (ev): -6.6624 -6.6624 -6.6623 -6.6623 2.6708 2.6708 2.6728 2.6728 3.7479 3.7479 3.7579 3.7579 4.1640 4.1640 4.1776 4.1776 5.1906 5.1906 5.2854 5.2854 5.4791 5.4791 5.5466 5.5466 5.8518 5.8518 5.9246 5.9246 7.4008 7.4008 7.4735 7.4735 8.1776 8.1776 8.2159 8.2159 12.1678 12.1678 12.1718 12.1718 14.2421 14.2421 14.2899 14.2899 k = 0.5000-0.0000 0.1627 ( 3340 PWs) bands (ev): -6.6652 -6.6652 -6.6650 -6.6650 2.7103 2.7103 2.7122 2.7122 3.7604 3.7604 3.7722 3.7722 4.1683 4.1683 4.1840 4.1840 5.1776 5.1776 5.2749 5.2749 5.4786 5.4786 5.5475 5.5475 5.8364 5.8364 5.9131 5.9131 7.3239 7.3239 7.3950 7.3950 8.1735 8.1735 8.2070 8.2070 12.2312 12.2312 12.2349 12.2349 14.1824 14.1824 14.2258 14.2258 k = 0.5000-0.0000 0.1502 ( 3340 PWs) bands (ev): -6.6679 -6.6679 -6.6678 -6.6678 2.7496 2.7496 2.7514 2.7514 3.7745 3.7745 3.7884 3.7884 4.1719 4.1719 4.1898 4.1898 5.1646 5.1646 5.2632 5.2632 5.4784 5.4784 5.5480 5.5480 5.8212 5.8212 5.9011 5.9011 7.2488 7.2488 7.3186 7.3186 8.1694 8.1694 8.1987 8.1987 12.2935 12.2935 12.2969 12.2969 14.1263 14.1263 14.1653 14.1653 k = 0.5000-0.0000 0.1376 ( 3348 PWs) bands (ev): -6.6706 -6.6706 -6.6704 -6.6704 2.7882 2.7882 2.7899 2.7899 3.7902 3.7902 3.8063 3.8063 4.1744 4.1744 4.1946 4.1946 5.1514 5.1514 5.2501 5.2501 5.4785 5.4785 5.5479 5.5479 5.8066 5.8066 5.8886 5.8886 7.1764 7.1764 7.2449 7.2449 8.1654 8.1654 8.1909 8.1909 12.3540 12.3540 12.3572 12.3572 14.0737 14.0737 14.1084 14.1084 k = 0.5000-0.0000 0.1251 ( 3348 PWs) bands (ev): -6.6731 -6.6731 -6.6730 -6.6730 2.8255 2.8255 2.8270 2.8270 3.8076 3.8076 3.8261 3.8261 4.1759 4.1759 4.1985 4.1985 5.1384 5.1384 5.2354 5.2354 5.4792 5.4792 5.5474 5.5474 5.7927 5.7927 5.8757 5.8757 7.1078 7.1078 7.1746 7.1746 8.1615 8.1615 8.1836 8.1836 12.4124 12.4124 12.4154 12.4154 14.0247 14.0247 14.0552 14.0552 k = 0.5000-0.0000 0.1126 ( 3346 PWs) bands (ev): -6.6755 -6.6755 -6.6753 -6.6753 2.8610 2.8610 2.8623 2.8623 3.8267 3.8267 3.8476 3.8476 4.1760 4.1760 4.2011 4.2011 5.1256 5.1256 5.2192 5.2192 5.4806 5.4806 5.5465 5.5465 5.7801 5.7801 5.8626 5.8626 7.0437 7.0437 7.1085 7.1085 8.1578 8.1578 8.1769 8.1769 12.4681 12.4681 12.4709 12.4709 13.9794 13.9794 14.0059 14.0059 k = 0.5000-0.0000 0.1001 ( 3352 PWs) bands (ev): -6.6777 -6.6777 -6.6776 -6.6776 2.8942 2.8942 2.8953 2.8953 3.8473 3.8473 3.8707 3.8707 4.1748 4.1748 4.2023 4.2023 5.1130 5.1130 5.2015 5.2015 5.4828 5.4828 5.5451 5.5451 5.7689 5.7689 5.8491 5.8491 6.9849 6.9849 7.0469 7.0469 8.1544 8.1544 8.1707 8.1707 12.5205 12.5205 12.5232 12.5232 13.9378 13.9378 13.9604 13.9604 k = 0.5000-0.0000 0.0876 ( 3346 PWs) bands (ev): -6.6797 -6.6797 -6.6796 -6.6796 2.9246 2.9246 2.9254 2.9254 3.8693 3.8693 3.8951 3.8951 4.1723 4.1723 4.2020 4.2020 5.1011 5.1011 5.1825 5.1825 5.4859 5.4859 5.5433 5.5433 5.7595 5.7595 5.8356 5.8356 6.9324 6.9324 6.9906 6.9906 8.1513 8.1513 8.1650 8.1650 12.5692 12.5692 12.5717 12.5717 13.9001 13.9001 13.9191 13.9191 k = 0.5000-0.0000 0.0751 ( 3346 PWs) bands (ev): -6.6815 -6.6815 -6.6814 -6.6814 2.9517 2.9517 2.9523 2.9523 3.8924 3.8924 3.9201 3.9201 4.1683 4.1683 4.1998 4.1998 5.0901 5.0901 5.1628 5.1628 5.4897 5.4897 5.5411 5.5411 5.7519 5.7519 5.8221 5.8221 6.8866 6.8866 6.9399 6.9399 8.1485 8.1485 8.1599 8.1599 12.6135 12.6135 12.6158 12.6158 13.8664 13.8664 13.8821 13.8821 k = 0.5000-0.0000 0.0626 ( 3346 PWs) bands (ev): -6.6830 -6.6830 -6.6829 -6.6829 2.9751 2.9751 2.9755 2.9755 3.9159 3.9159 3.9450 3.9450 4.1632 4.1632 4.1956 4.1956 5.0803 5.0803 5.1430 5.1430 5.4942 5.4942 5.5386 5.5386 5.7466 5.7466 5.8088 5.8088 6.8482 6.8482 6.8952 6.8952 8.1462 8.1462 8.1555 8.1555 12.6527 12.6527 12.6548 12.6548 13.8371 13.8371 13.8496 13.8496 k = 0.5000-0.0000 0.0501 ( 3344 PWs) bands (ev): -6.6843 -6.6843 -6.6842 -6.6842 2.9946 2.9946 2.9949 2.9949 3.9394 3.9394 3.9685 3.9685 4.1574 4.1574 4.1895 4.1895 5.0726 5.0726 5.1239 5.1239 5.4991 5.4991 5.5356 5.5356 5.7435 5.7435 5.7959 5.7959 6.8175 6.8175 6.8570 6.8570 8.1444 8.1444 8.1516 8.1516 12.6862 12.6862 12.6880 12.6880 13.8124 13.8124 13.8221 13.8221 k = 0.5000-0.0000 0.0375 ( 3344 PWs) bands (ev): -6.6853 -6.6853 -6.6852 -6.6852 3.0099 3.0099 3.0101 3.0101 3.9618 3.9618 3.9891 3.9891 4.1519 4.1519 4.1814 4.1814 5.0672 5.0672 5.1064 5.1064 5.5043 5.5043 5.5322 5.5322 5.7428 5.7428 5.7837 5.7837 6.7947 6.7947 6.8256 6.8256 8.1431 8.1431 8.1485 8.1485 12.7132 12.7132 12.7146 12.7146 13.7928 13.7928 13.7998 13.7998 k = 0.5000-0.0000 0.0250 ( 3340 PWs) bands (ev): -6.6860 -6.6860 -6.6860 -6.6860 3.0210 3.0210 3.0211 3.0211 3.9821 3.9821 4.0042 4.0042 4.1483 4.1483 4.1720 4.1720 5.0648 5.0648 5.0913 5.0913 5.5097 5.5097 5.5285 5.5285 5.7444 5.7444 5.7725 5.7725 6.7800 6.7800 6.8012 6.8012 8.1424 8.1424 8.1459 8.1459 12.7332 12.7332 12.7342 12.7342 13.7787 13.7787 13.7833 13.7833 k = 0.5000-0.0000 0.0125 ( 3340 PWs) bands (ev): -6.6865 -6.6865 -6.6864 -6.6864 3.0276 3.0276 3.0277 3.0277 3.9985 3.9985 4.0112 4.0112 4.1485 4.1485 4.1621 4.1621 5.0659 5.0659 5.0792 5.0792 5.5148 5.5148 5.5243 5.5243 5.7484 5.7484 5.7627 5.7627 6.7735 6.7735 6.7843 6.7843 8.1423 8.1423 8.1441 8.1441 12.7455 12.7455 12.7460 12.7460 13.7705 13.7705 13.7728 13.7728 k = 0.5000-0.0000-0.0000 ( 3336 PWs) bands (ev): -6.6866 -6.6866 -6.6866 -6.6866 3.0299 3.0299 3.0299 3.0299 4.0090 4.0090 4.0090 4.0090 4.1535 4.1535 4.1535 4.1535 5.0707 5.0707 5.0707 5.0707 5.5198 5.5198 5.5198 5.5198 5.7546 5.7546 5.7546 5.7546 6.7750 6.7750 6.7750 6.7750 8.1429 8.1429 8.1429 8.1429 12.7498 12.7498 12.7498 12.7498 13.7685 13.7685 13.7685 13.7685 k = 0.0000 0.0000 0.3629 ( 3364 PWs) bands (ev): -7.1947 -7.1947 -6.4940 -6.4940 2.8612 2.8612 3.4193 3.4193 4.0697 4.0697 4.3882 4.3882 4.7795 4.7795 4.9789 4.9789 5.0038 5.0038 5.4305 5.4305 5.5133 5.5133 5.5844 5.5844 6.1077 6.1077 6.2287 6.2287 6.5069 6.5069 6.6748 6.6748 6.9261 6.9261 7.2971 7.2971 11.9896 11.9896 12.3132 12.3132 13.2458 13.2458 15.2957 15.2957 k = 0.0125-0.0000 0.3629 ( 3366 PWs) bands (ev): -7.1942 -7.1942 -6.4939 -6.4939 2.8614 2.8614 3.4152 3.4152 4.0703 4.0703 4.3865 4.3865 4.7808 4.7808 4.9787 4.9787 5.0032 5.0032 5.4300 5.4300 5.5096 5.5096 5.5841 5.5841 6.1077 6.1077 6.2234 6.2234 6.5090 6.5090 6.6757 6.6757 6.9283 6.9283 7.3068 7.3068 11.9887 11.9887 12.3167 12.3167 13.2489 13.2489 15.2971 15.2971 k = 0.0250-0.0000 0.3629 ( 3362 PWs) bands (ev): -7.1926 -7.1926 -6.4936 -6.4936 2.8620 2.8620 3.4031 3.4031 4.0722 4.0722 4.3816 4.3816 4.7847 4.7847 4.9780 4.9780 5.0013 5.0013 5.4284 5.4284 5.4994 5.4994 5.5835 5.5835 6.1075 6.1075 6.2080 6.2080 6.5152 6.5152 6.6798 6.6798 6.9347 6.9347 7.3346 7.3346 11.9859 11.9859 12.3271 12.3271 13.2581 13.2581 15.3013 15.3013 k = 0.0375-0.0000 0.3629 ( 3362 PWs) bands (ev): -7.1900 -7.1900 -6.4932 -6.4932 2.8631 2.8631 3.3835 3.3835 4.0750 4.0750 4.3738 4.3738 4.7902 4.7902 4.9767 4.9767 4.9983 4.9983 5.4243 5.4243 5.4848 5.4848 5.5822 5.5822 6.1059 6.1059 6.1839 6.1839 6.5253 6.5253 6.6895 6.6895 6.9449 6.9449 7.3774 7.3774 11.9812 11.9812 12.3443 12.3443 13.2735 13.2735 15.3082 15.3082 k = 0.0500-0.0000 0.3629 ( 3360 PWs) bands (ev): -7.1863 -7.1863 -6.4926 -6.4926 2.8646 2.8646 3.3570 3.3570 4.0783 4.0783 4.3634 4.3634 4.7966 4.7966 4.9746 4.9746 4.9944 4.9944 5.4145 5.4145 5.4699 5.4699 5.5804 5.5804 6.0999 6.0999 6.1560 6.1560 6.5396 6.5396 6.7064 6.7064 6.9587 6.9587 7.4314 7.4314 11.9746 11.9746 12.3683 12.3683 13.2949 13.2949 15.3181 15.3181 k = 0.0625-0.0000 0.3629 ( 3364 PWs) bands (ev): -7.1815 -7.1815 -6.4918 -6.4918 2.8664 2.8664 3.3245 3.3245 4.0818 4.0818 4.3509 4.3509 4.8021 4.8021 4.9713 4.9713 4.9897 4.9897 5.3959 5.3959 5.4595 5.4595 5.5779 5.5779 6.0807 6.0807 6.1356 6.1356 6.5582 6.5582 6.7305 6.7305 6.9764 6.9764 7.4931 7.4931 11.9661 11.9661 12.3990 12.3990 13.3222 13.3222 15.3308 15.3308 k = 0.0750-0.0000 0.3629 ( 3362 PWs) bands (ev): -7.1758 -7.1758 -6.4909 -6.4909 2.8686 2.8686 3.2868 3.2868 4.0849 4.0849 4.3365 4.3365 4.8051 4.8051 4.9665 4.9665 4.9848 4.9848 5.3695 5.3695 5.4541 5.4541 5.5750 5.5750 6.0464 6.0464 6.1278 6.1278 6.5812 6.5812 6.7605 6.7605 6.9981 6.9981 7.5595 7.5595 11.9557 11.9557 12.4362 12.4362 13.3554 13.3554 15.3467 15.3467 k = 0.0875-0.0000 0.3629 ( 3364 PWs) bands (ev): -7.1690 -7.1690 -6.4899 -6.4899 2.8710 2.8710 3.2449 3.2449 4.0873 4.0873 4.3207 4.3207 4.8031 4.8031 4.9598 4.9598 4.9804 4.9804 5.3397 5.3397 5.4510 5.4510 5.5715 5.5715 6.0071 6.0071 6.1252 6.1252 6.6086 6.6086 6.7948 6.7948 7.0242 7.0242 7.6286 7.6286 11.9433 11.9433 12.4798 12.4798 13.3943 13.3943 15.3657 15.3657 k = 0.1000-0.0000 0.3629 ( 3358 PWs) bands (ev): -7.1612 -7.1612 -6.4889 -6.4889 2.8737 2.8737 3.1995 3.1995 4.0887 4.0887 4.3038 4.3038 4.7935 4.7935 4.9500 4.9500 4.9781 4.9781 5.3103 5.3103 5.4485 5.4485 5.5679 5.5679 5.9690 5.9690 6.1241 6.1241 6.6400 6.6400 6.8321 6.8321 7.0553 7.0553 7.6987 7.6987 11.9290 11.9290 12.5294 12.5294 13.4387 13.4387 15.3877 15.3877 k = 0.1125-0.0000 0.3629 ( 3360 PWs) bands (ev): -7.1525 -7.1525 -6.4877 -6.4877 2.8764 2.8764 3.1514 3.1514 4.0890 4.0890 4.2860 4.2860 4.7741 4.7741 4.9360 4.9360 4.9791 4.9791 5.2839 5.2839 5.4458 5.4458 5.5642 5.5642 5.9347 5.9347 6.1233 6.1233 6.6751 6.6751 6.8711 6.8711 7.0913 7.0913 7.7683 7.7683 11.9127 11.9127 12.5849 12.5849 13.4883 13.4883 15.3585 15.3585 k = 0.1250-0.0000 0.3629 ( 3364 PWs) bands (ev): -7.1428 -7.1428 -6.4866 -6.4866 2.8791 2.8791 3.1013 3.1013 4.0879 4.0879 4.2675 4.2675 4.7437 4.7437 4.9176 4.9176 4.9837 4.9837 5.2623 5.2623 5.4427 5.4427 5.5608 5.5608 5.9057 5.9057 6.1226 6.1226 6.7135 6.7135 6.9110 6.9110 7.1323 7.1323 7.8368 7.8368 11.8945 11.8945 12.6459 12.6459 13.5427 13.5427 15.1915 15.1915 k = 0.1375-0.0000 0.3629 ( 3366 PWs) bands (ev): -7.1322 -7.1322 -6.4854 -6.4854 2.8816 2.8816 3.0498 3.0498 4.0854 4.0854 4.2486 4.2486 4.7024 4.7024 4.8952 4.8952 4.9911 4.9911 5.2465 5.2465 5.4390 5.4390 5.5580 5.5580 5.8823 5.8823 6.1219 6.1219 6.7548 6.7548 6.9516 6.9516 7.1778 7.1778 7.9033 7.9033 11.8744 11.8744 12.7121 12.7121 13.6016 13.6016 15.0244 15.0244 k = 0.1500-0.0000 0.3629 ( 3366 PWs) bands (ev): -7.1207 -7.1207 -6.4843 -6.4843 2.8837 2.8837 2.9976 2.9976 4.0814 4.0814 4.2294 4.2294 4.6514 4.6514 4.8695 4.8695 5.0007 5.0007 5.2361 5.2361 5.4350 5.4350 5.5559 5.5559 5.8644 5.8644 6.1209 6.1209 6.7989 6.7989 6.9928 6.9928 7.2272 7.2272 7.9674 7.9674 11.8525 11.8525 12.7828 12.7828 13.6645 13.6645 14.8593 14.8593 k = 0.1625-0.0000 0.3629 ( 3358 PWs) bands (ev): -7.1084 -7.1084 -6.4832 -6.4832 2.8844 2.8844 2.9460 2.9460 4.0759 4.0759 4.2101 4.2101 4.5924 4.5924 4.8413 4.8413 5.0119 5.0119 5.2305 5.2305 5.4311 5.4311 5.5546 5.5546 5.8514 5.8514 6.1198 6.1198 6.8453 6.8453 7.0349 7.0349 7.2798 7.2798 8.0287 8.0287 11.8290 11.8290 12.8574 12.8574 13.7309 13.7309 14.6970 14.6970 k = 0.1750-0.0000 0.3629 ( 3362 PWs) bands (ev): -7.0952 -7.0952 -6.4823 -6.4823 2.8759 2.8759 2.9031 2.9031 4.0687 4.0687 4.1907 4.1907 4.5275 4.5275 4.8112 4.8112 5.0242 5.0242 5.2283 5.2283 5.4273 5.4273 5.5541 5.5541 5.8426 5.8426 6.1184 6.1184 6.8937 6.8937 7.0780 7.0780 7.3348 7.3348 8.0868 8.0868 11.8039 11.8039 12.9351 12.9351 13.7999 13.7999 14.5388 14.5388 k = 0.1875-0.0000 0.3629 ( 3360 PWs) bands (ev): -7.0813 -7.0813 -6.4815 -6.4815 2.8336 2.8336 2.8937 2.8937 4.0600 4.0600 4.1715 4.1715 4.4588 4.4588 4.7797 4.7797 5.0374 5.0374 5.2288 5.2288 5.4241 5.4241 5.5541 5.5541 5.8374 5.8374 6.1167 6.1167 6.9440 6.9440 7.1225 7.1225 7.3915 7.3915 8.1416 8.1416 11.7776 11.7776 13.0145 13.0145 13.8702 13.8702 14.3867 14.3867 k = 0.2000-0.0000 0.3629 ( 3364 PWs) bands (ev): -7.0666 -7.0666 -6.4810 -6.4810 2.7831 2.7831 2.8922 2.8922 4.0498 4.0498 4.1523 4.1523 4.3881 4.3881 4.7473 4.7473 5.0513 5.0513 5.2312 5.2312 5.4214 5.4214 5.5545 5.5545 5.8350 5.8350 6.1146 6.1146 6.9958 6.9958 7.1684 7.1684 7.4492 7.4492 8.1930 8.1930 11.7501 11.7501 13.0936 13.0936 13.9378 13.9378 14.2462 14.2462 k = 0.2125-0.0000 0.3629 ( 3362 PWs) bands (ev): -7.0512 -7.0512 -6.4807 -6.4807 2.7327 2.7327 2.8905 2.8905 4.0379 4.0379 4.1330 4.1330 4.3173 4.3173 4.7143 4.7143 5.0658 5.0658 5.2350 5.2350 5.4196 5.4196 5.5552 5.5552 5.8350 5.8350 6.1122 6.1122 7.0490 7.0490 7.2157 7.2157 7.5073 7.5073 8.2409 8.2409 11.7217 11.7217 13.1689 13.1689 13.9809 13.9809 14.1418 14.1418 k = 0.2250-0.0000 0.3629 ( 3362 PWs) bands (ev): -7.0352 -7.0352 -6.4807 -6.4807 2.6834 2.6834 2.8876 2.8876 4.0245 4.0245 4.1131 4.1131 4.2485 4.2485 4.6810 4.6810 5.0808 5.0808 5.2398 5.2398 5.4184 5.4184 5.5562 5.5562 5.8368 5.8368 6.1095 6.1095 7.1034 7.1034 7.2645 7.2645 7.5654 7.5654 8.2852 8.2852 11.6926 11.6926 13.2334 13.2334 13.9316 13.9316 14.1477 14.1477 k = 0.2375-0.0000 0.3629 ( 3364 PWs) bands (ev): -7.0186 -7.0186 -6.4811 -6.4811 2.6357 2.6357 2.8829 2.8829 4.0093 4.0093 4.0908 4.0908 4.1850 4.1850 4.6476 4.6476 5.0962 5.0962 5.2453 5.2453 5.4178 5.4178 5.5572 5.5572 5.8402 5.8402 6.1065 6.1065 7.1587 7.1587 7.3146 7.3146 7.6229 7.6229 8.3259 8.3259 11.6631 11.6631 13.2736 13.2736 13.8531 13.8531 14.2135 14.2135 k = 0.2500-0.0000 0.3629 ( 3364 PWs) bands (ev): -7.0014 -7.0014 -6.4818 -6.4818 2.5898 2.5898 2.8760 2.8760 3.9917 3.9917 4.0615 4.0615 4.1334 4.1334 4.6144 4.6144 5.1120 5.1120 5.2514 5.2514 5.4176 5.4176 5.5582 5.5582 5.8448 5.8448 6.1032 6.1032 7.2148 7.2148 7.3659 7.3659 7.6796 7.6796 8.3630 8.3630 11.6334 11.6334 13.2694 13.2694 13.8140 13.8140 14.2899 14.2899 k = 0.2625-0.0000 0.3629 ( 3368 PWs) bands (ev): -6.9837 -6.9837 -6.4830 -6.4830 2.5461 2.5461 2.8666 2.8666 3.9693 3.9693 4.0227 4.0227 4.0997 4.0997 4.5814 4.5814 5.1279 5.1279 5.2580 5.2580 5.4179 5.4179 5.5591 5.5591 5.8503 5.8503 6.0996 6.0996 7.2715 7.2715 7.4183 7.4183 7.7350 7.7350 8.3966 8.3966 11.6038 11.6038 13.2126 13.2126 13.8296 13.8296 14.3692 14.3692 k = 0.2750-0.0000 0.3629 ( 3366 PWs) bands (ev): -6.9656 -6.9656 -6.4847 -6.4847 2.5048 2.5048 2.8543 2.8543 3.9362 3.9362 3.9866 3.9866 4.0784 4.0784 4.5490 4.5490 5.1440 5.1440 5.2650 5.2650 5.4186 5.4186 5.5598 5.5598 5.8567 5.8567 6.0957 6.0957 7.3285 7.3285 7.4714 7.4714 7.7889 7.7889 8.4267 8.4267 11.5747 11.5747 13.1191 13.1191 13.8852 13.8852 14.4492 14.4492 k = 0.2875-0.0000 0.3629 ( 3360 PWs) bands (ev): -6.9471 -6.9471 -6.4870 -6.4870 2.4660 2.4660 2.8388 2.8388 3.8929 3.8929 3.9608 3.9608 4.0628 4.0628 4.5171 4.5171 5.1601 5.1601 5.2724 5.2724 5.4194 5.4194 5.5604 5.5604 5.8637 5.8637 6.0917 6.0917 7.3859 7.3859 7.5252 7.5252 7.8409 7.8409 8.4533 8.4533 11.5462 11.5462 13.0079 13.0079 13.9623 13.9623 14.5290 14.5290 k = 0.3000-0.0000 0.3629 ( 3360 PWs) bands (ev): -6.9283 -6.9283 -6.4898 -6.4898 2.4300 2.4300 2.8199 2.8199 3.8480 3.8480 3.9396 3.9396 4.0502 4.0502 4.4858 4.4858 5.1760 5.1760 5.2801 5.2801 5.4202 5.4202 5.5607 5.5607 5.8713 5.8713 6.0874 6.0874 7.4432 7.4432 7.5793 7.5793 7.8906 7.8906 8.4764 8.4764 11.5188 11.5188 12.8896 12.8896 14.0500 14.0500 14.6078 14.6078 k = 0.3125-0.0000 0.3629 ( 3362 PWs) bands (ev): -6.9093 -6.9093 -6.4932 -6.4932 2.3969 2.3969 2.7973 2.7973 3.8063 3.8063 3.9198 3.9198 4.0398 4.0398 4.4551 4.4551 5.1916 5.1916 5.2881 5.2881 5.4212 5.4212 5.5606 5.5606 5.8792 5.8792 6.0829 6.0829 7.5003 7.5003 7.6335 7.6335 7.9378 7.9378 8.4961 8.4961 11.4928 11.4928 12.7697 12.7697 14.1428 14.1428 14.6850 14.6850 k = 0.3250-0.0000 0.3629 ( 3356 PWs) bands (ev): -6.8900 -6.8900 -6.4973 -6.4973 2.3669 2.3669 2.7714 2.7714 3.7696 3.7696 3.9005 3.9005 4.0313 4.0313 4.4253 4.4253 5.2069 5.2069 5.2964 5.2964 5.4222 5.4222 5.5603 5.5603 5.8874 5.8874 6.0783 6.0783 7.5571 7.5571 7.6875 7.6875 7.9824 7.9824 8.5124 8.5124 11.4684 11.4684 12.6508 12.6508 14.2379 14.2379 14.7598 14.7598 k = 0.3375-0.0000 0.3629 ( 3354 PWs) bands (ev): -6.8706 -6.8706 -6.5021 -6.5021 2.3401 2.3401 2.7422 2.7422 3.7381 3.7381 3.8814 3.8814 4.0246 4.0246 4.3961 4.3961 5.2216 5.2216 5.3049 5.3049 5.4232 5.4232 5.5595 5.5595 5.8959 5.8959 6.0736 6.0736 7.6131 7.6131 7.7412 7.7412 8.0240 8.0240 8.5253 8.5253 11.4460 11.4460 12.5344 12.5344 14.3336 14.3336 14.8316 14.8316 k = 0.3500-0.0000 0.3629 ( 3350 PWs) bands (ev): -6.8511 -6.8511 -6.5076 -6.5076 2.3167 2.3167 2.7101 2.7101 3.7121 3.7121 3.8626 3.8626 4.0197 4.0197 4.3677 4.3677 5.2356 5.2356 5.3137 5.3137 5.4243 5.4243 5.5583 5.5583 5.9044 5.9044 6.0687 6.0687 7.6683 7.6683 7.7941 7.7941 8.0625 8.0625 8.5348 8.5348 11.4259 11.4259 12.4216 12.4216 14.4285 14.4285 14.8996 14.8996 k = 0.3625-0.0000 0.3629 ( 3354 PWs) bands (ev): -6.8316 -6.8316 -6.5138 -6.5138 2.2967 2.2967 2.6758 2.6758 3.6912 3.6912 3.8439 3.8439 4.0166 4.0166 4.3401 4.3401 5.2488 5.2488 5.3224 5.3224 5.4257 5.4257 5.5565 5.5565 5.9130 5.9130 6.0636 6.0636 7.7223 7.7223 7.8460 7.8460 8.0977 8.0977 8.5408 8.5408 11.4085 11.4085 12.3131 12.3131 14.5218 14.5218 14.9629 14.9629 k = 0.3750-0.0000 0.3629 ( 3350 PWs) bands (ev): -6.8122 -6.8122 -6.5209 -6.5209 2.2802 2.2802 2.6398 2.6398 3.6750 3.6750 3.8257 3.8257 4.0153 4.0153 4.3134 4.3134 5.2612 5.2612 5.3308 5.3308 5.4274 5.4274 5.5541 5.5541 5.9217 5.9217 6.0585 6.0585 7.7748 7.7748 7.8967 7.8967 8.1295 8.1295 8.5434 8.5434 11.3943 11.3943 12.2093 12.2093 14.6127 14.6127 15.0207 15.0207 k = 0.3875-0.0000 0.3629 ( 3354 PWs) bands (ev): -6.7929 -6.7929 -6.5287 -6.5287 2.2673 2.2673 2.6027 2.6027 3.6631 3.6631 3.8078 3.8078 4.0158 4.0158 4.2873 4.2873 5.2727 5.2727 5.3387 5.3387 5.4296 5.4296 5.5511 5.5511 5.9303 5.9303 6.0533 6.0533 7.8253 7.8253 7.9455 7.9455 8.1581 8.1581 8.5427 8.5427 11.3834 11.3834 12.1107 12.1107 14.7005 14.7005 15.0722 15.0722 k = 0.4000-0.0000 0.3629 ( 3350 PWs) bands (ev): -6.7738 -6.7738 -6.5373 -6.5373 2.2581 2.2581 2.5653 2.5653 3.6550 3.6550 3.7905 3.7905 4.0180 4.0180 4.2622 4.2622 5.2834 5.2834 5.3455 5.3455 5.4329 5.4329 5.5476 5.5476 5.9388 5.9388 6.0480 6.0480 7.8737 7.8737 7.9921 7.9921 8.1836 8.1836 8.5385 8.5385 11.3764 11.3764 12.0176 12.0176 14.7843 14.7843 15.1170 15.1170 k = 0.4125-0.0000 0.3629 ( 3348 PWs) bands (ev): -6.7549 -6.7549 -6.5467 -6.5467 2.2525 2.2525 2.5282 2.5282 3.6502 3.6502 3.7737 3.7737 4.0221 4.0221 4.2380 4.2380 5.2933 5.2933 5.3509 5.3509 5.4374 5.4374 5.5433 5.5433 5.9472 5.9472 6.0426 6.0426 7.9195 7.9195 8.0354 8.0354 8.2066 8.2066 8.5309 8.5309 11.3735 11.3735 11.9304 11.9304 14.8635 14.8635 15.1548 15.1548 k = 0.4250-0.0000 0.3629 ( 3356 PWs) bands (ev): -6.7364 -6.7364 -6.5570 -6.5570 2.2507 2.2507 2.4919 2.4919 3.6483 3.6483 3.7576 3.7576 4.0279 4.0279 4.2146 4.2146 5.3024 5.3024 5.3545 5.3545 5.4431 5.4431 5.5383 5.5383 5.9554 5.9554 6.0370 6.0370 7.9622 7.9622 8.0742 8.0742 8.2280 8.2280 8.5199 8.5199 11.3751 11.3751 11.8493 11.8493 14.9372 14.9372 15.1856 15.1856 k = 0.4375-0.0000 0.3629 ( 3354 PWs) bands (ev): -6.7182 -6.7182 -6.5680 -6.5680 2.2525 2.2525 2.4569 2.4569 3.6488 3.6488 3.7422 3.7422 4.0354 4.0354 4.1923 4.1923 5.3109 5.3109 5.3563 5.3563 5.4501 5.4501 5.5326 5.5326 5.9634 5.9634 6.0313 6.0313 8.0017 8.0017 8.1067 8.1067 8.2496 8.2496 8.5055 8.5055 11.3817 11.3817 11.7745 11.7745 15.0046 15.0046 15.2096 15.2096 k = 0.4500-0.0000 0.3629 ( 3342 PWs) bands (ev): -6.7005 -6.7005 -6.5799 -6.5799 2.2581 2.2581 2.4238 2.4238 3.6516 3.6516 3.7278 3.7278 4.0446 4.0446 4.1710 4.1710 5.3188 5.3188 5.3565 5.3565 5.4583 5.4583 5.5262 5.5262 5.9713 5.9713 6.0256 6.0256 8.0374 8.0374 8.1307 8.1307 8.2732 8.2732 8.4878 8.4878 11.3934 11.3934 11.7061 11.7061 15.0648 15.0648 15.2267 15.2267 k = 0.4625-0.0000 0.3629 ( 3344 PWs) bands (ev): -6.6832 -6.6832 -6.5925 -6.5925 2.2673 2.2673 2.3928 2.3928 3.6562 3.6562 3.7142 3.7142 4.0554 4.0554 4.1507 4.1507 5.3261 5.3261 5.3551 5.3551 5.4670 5.4670 5.5192 5.5192 5.9789 5.9789 6.0196 6.0196 8.0690 8.0690 8.1448 8.1448 8.2998 8.2998 8.4670 8.4670 11.4107 11.4107 11.6443 11.6443 15.1169 15.1169 15.2368 15.2368 k = 0.4750-0.0000 0.3629 ( 3342 PWs) bands (ev): -6.6665 -6.6665 -6.6059 -6.6059 2.2800 2.2800 2.3643 2.3643 3.6625 3.6625 3.7015 3.7015 4.0678 4.0678 4.1316 4.1316 5.3328 5.3328 5.3524 5.3524 5.4762 5.4762 5.5115 5.5115 5.9863 5.9863 6.0134 6.0134 8.0960 8.0960 8.1494 8.1494 8.3288 8.3288 8.4434 8.4434 11.4339 11.4339 11.5892 11.5892 15.1601 15.1601 15.2392 15.2392 k = 0.4875-0.0000 0.3629 ( 3344 PWs) bands (ev): -6.6504 -6.6504 -6.6200 -6.6200 2.2962 2.2962 2.3385 2.3385 3.6703 3.6703 3.6900 3.6900 4.0817 4.0817 4.1137 4.1137 5.3387 5.3387 5.3487 5.3487 5.4854 5.4854 5.5032 5.5032 5.9935 5.9935 6.0070 6.0070 8.1182 8.1182 8.1457 8.1457 8.3589 8.3589 8.4171 8.4171 11.4631 11.4631 11.5406 11.5406 15.1940 15.1940 15.2333 15.2333 k = 0.5000-0.0000 0.3629 ( 3340 PWs) bands (ev): -6.6348 -6.6348 -6.6348 -6.6348 2.3158 2.3158 2.3158 2.3158 3.6795 3.6795 3.6795 3.6795 4.0970 4.0970 4.0970 4.0970 5.3441 5.3441 5.3441 5.3441 5.4945 5.4945 5.4945 5.4945 6.0004 6.0004 6.0004 6.0004 8.1350 8.1350 8.1350 8.1350 8.3887 8.3887 8.3887 8.3887 11.4986 11.4986 11.4986 11.4986 15.2184 15.2184 15.2184 15.2184 Writing output data file AgBr.save init_run : 3.02s CPU 13.51s WALL ( 1 calls) electrons : 337.46s CPU 343.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.38s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 337.38s CPU 342.73s WALL ( 1 calls) v_of_rho : 0.15s CPU 0.96s WALL ( 1 calls) v_h : 0.03s CPU 0.04s WALL ( 1 calls) v_xc : 0.11s CPU 0.61s WALL ( 1 calls) newd : 0.22s CPU 0.42s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.06s WALL ( 327 calls) cegterg : 259.13s CPU 261.50s WALL ( 547 calls) Called by sum_band: Called by *egterg: h_psi : 115.34s CPU 120.07s WALL ( 8662 calls) s_psi : 12.05s CPU 12.55s WALL ( 8662 calls) g_psi : 0.37s CPU 0.39s WALL ( 7788 calls) cdiaghg : 90.72s CPU 89.48s WALL ( 8115 calls) cegterg:over : 27.38s CPU 25.02s WALL ( 7788 calls) cegterg:upda : 4.32s CPU 6.46s WALL ( 7788 calls) cegterg:last : 4.57s CPU 5.22s WALL ( 1528 calls) Called by h_psi: h_psi:vloc : 90.04s CPU 94.06s WALL ( 8662 calls) h_psi:vnl : 25.16s CPU 25.64s WALL ( 8662 calls) add_vuspsi : 6.84s CPU 9.52s WALL ( 8662 calls) General routines calbec : 18.30s CPU 16.05s WALL ( 8662 calls) fft : 0.19s CPU 1.18s WALL ( 19 calls) ffts : 0.05s CPU 0.05s WALL ( 4 calls) fftw : 85.66s CPU 89.06s WALL ( 816404 calls) interpolate : 0.08s CPU 0.12s WALL ( 4 calls) davcio : 0.02s CPU 1.22s WALL ( 654 calls) Parallel routines fft_scatter : 59.86s CPU 62.58s WALL ( 816427 calls) PWSCF : 6m34.61s CPU 8m 7.44s WALL This run was terminated on: 21:52:21 30May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=