Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:17:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 23 7 955 705 115 Max 29 24 8 963 720 119 Sum 1031 845 255 34523 25605 4199 bravais-lattice index = 14 lattice parameter (alat) = 7.5929 a.u. unit-cell volume = 535.6535 (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)= 7.592919 celldm(2)= 0.918616 celldm(3)= 1.356396 celldm(4)= 0.188581 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 0.918616 0.000000 ) a(3) = ( 0.000000 0.255791 1.332059 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.088594 -0.209039 ) b(3) = ( 0.000000 0.000000 0.750717 ) PseudoPot. # 1 for Br read from file: /users/gautes/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: /users/gautes/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 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 333 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0000000 0.0000000 0.0125120), wk = 0.0030030 k( 3) = ( 0.0000000 0.0000000 0.0250239), wk = 0.0030030 k( 4) = ( 0.0000000 0.0000000 0.0375359), wk = 0.0030030 k( 5) = ( 0.0000000 0.0000000 0.0500478), wk = 0.0030030 k( 6) = ( 0.0000000 0.0000000 0.0625598), wk = 0.0030030 k( 7) = ( 0.0000000 0.0000000 0.0750717), wk = 0.0030030 k( 8) = ( 0.0000000 0.0000000 0.0875837), wk = 0.0030030 k( 9) = ( 0.0000000 0.0000000 0.1000956), wk = 0.0030030 k( 10) = ( 0.0000000 0.0000000 0.1126076), wk = 0.0030030 k( 11) = ( 0.0000000 0.0000000 0.1251196), wk = 0.0030030 k( 12) = ( 0.0000000 0.0000000 0.1376315), wk = 0.0030030 k( 13) = ( 0.0000000 0.0000000 0.1501435), wk = 0.0030030 k( 14) = ( 0.0000000 0.0000000 0.1626554), wk = 0.0030030 k( 15) = ( 0.0000000 0.0000000 0.1751674), wk = 0.0030030 k( 16) = ( 0.0000000 0.0000000 0.1876793), wk = 0.0030030 k( 17) = ( 0.0000000 0.0000000 0.2001913), wk = 0.0030030 k( 18) = ( 0.0000000 0.0000000 0.2127033), wk = 0.0030030 k( 19) = ( 0.0000000 0.0000000 0.2252152), wk = 0.0030030 k( 20) = ( 0.0000000 0.0000000 0.2377272), wk = 0.0030030 k( 21) = ( 0.0000000 0.0000000 0.2502391), wk = 0.0030030 k( 22) = ( 0.0000000 0.0000000 0.2627511), wk = 0.0030030 k( 23) = ( 0.0000000 0.0000000 0.2752630), wk = 0.0030030 k( 24) = ( 0.0000000 0.0000000 0.2877750), wk = 0.0030030 k( 25) = ( 0.0000000 0.0000000 0.3002870), wk = 0.0030030 k( 26) = ( 0.0000000 0.0000000 0.3127989), wk = 0.0030030 k( 27) = ( 0.0000000 0.0000000 0.3253109), wk = 0.0030030 k( 28) = ( 0.0000000 0.0000000 0.3378228), wk = 0.0030030 k( 29) = ( 0.0000000 0.0000000 0.3503348), wk = 0.0030030 k( 30) = ( 0.0000000 0.0000000 0.3628467), wk = 0.0030030 k( 31) = ( 0.0000000 0.0000000 0.3753587), wk = 0.0030030 k( 32) = ( 0.0000000 0.0000000 0.3753587), wk = 0.0030030 k( 33) = ( 0.0000000 0.0126228 0.3753587), wk = 0.0030030 k( 34) = ( 0.0000000 0.0252456 0.3753587), wk = 0.0030030 k( 35) = ( 0.0000000 0.0378683 0.3753587), wk = 0.0030030 k( 36) = ( 0.0000000 0.0504911 0.3753587), wk = 0.0030030 k( 37) = ( 0.0000000 0.0631139 0.3753587), wk = 0.0030030 k( 38) = ( 0.0000000 0.0757367 0.3753587), wk = 0.0030030 k( 39) = ( 0.0000000 0.0883595 0.3753587), wk = 0.0030030 k( 40) = ( 0.0000000 0.1009823 0.3753587), wk = 0.0030030 k( 41) = ( 0.0000000 0.1136051 0.3753587), wk = 0.0030030 k( 42) = ( 0.0000000 0.1262278 0.3753587), wk = 0.0030030 k( 43) = ( 0.0000000 0.1388506 0.3753587), wk = 0.0030030 k( 44) = ( 0.0000000 0.1514734 0.3753587), wk = 0.0030030 k( 45) = ( 0.0000000 0.1640962 0.3753587), wk = 0.0030030 k( 46) = ( 0.0000000 0.1767190 0.3753587), wk = 0.0030030 k( 47) = ( 0.0000000 0.1893418 0.3753587), wk = 0.0030030 k( 48) = ( 0.0000000 0.2019645 0.3753587), wk = 0.0030030 k( 49) = ( 0.0000000 0.2145873 0.3753587), wk = 0.0030030 k( 50) = ( 0.0000000 0.2272101 0.3753587), wk = 0.0030030 k( 51) = ( 0.0000000 0.2398329 0.3753587), wk = 0.0030030 k( 52) = ( 0.0000000 0.2524557 0.3753587), wk = 0.0030030 k( 53) = ( 0.0000000 0.2650785 0.3753587), wk = 0.0030030 k( 54) = ( 0.0000000 0.2777013 0.3753587), wk = 0.0030030 k( 55) = ( 0.0000000 0.2903240 0.3753587), wk = 0.0030030 k( 56) = ( 0.0000000 0.3029468 0.3753587), wk = 0.0030030 k( 57) = ( 0.0000000 0.3155696 0.3753587), wk = 0.0030030 k( 58) = ( 0.0000000 0.3281924 0.3753587), wk = 0.0030030 k( 59) = ( 0.0000000 0.3408152 0.3753587), wk = 0.0030030 k( 60) = ( 0.0000000 0.3534380 0.3753587), wk = 0.0030030 k( 61) = ( 0.0000000 0.3660607 0.3753587), wk = 0.0030030 k( 62) = ( 0.0000000 0.3786835 0.3753587), wk = 0.0030030 k( 63) = ( 0.0000000 0.3913063 0.3753587), wk = 0.0030030 k( 64) = ( 0.0000000 0.4039291 0.3753587), wk = 0.0030030 k( 65) = ( 0.0000000 0.4165519 0.3753587), wk = 0.0030030 k( 66) = ( 0.0000000 0.4291747 0.3753587), wk = 0.0030030 k( 67) = ( 0.0000000 0.4417975 0.3753587), wk = 0.0030030 k( 68) = ( 0.0000000 0.4544202 0.3753587), wk = 0.0030030 k( 69) = ( 0.0000000 0.4670430 0.3753587), wk = 0.0030030 k( 70) = ( 0.0000000 0.4796658 0.3753587), wk = 0.0030030 k( 71) = ( 0.0000000 0.4922886 0.3753587), wk = 0.0030030 k( 72) = ( 0.0000000 0.4922886 0.3753587), wk = 0.0030030 k( 73) = ( 0.0000000 0.4974894 0.3649067), wk = 0.0030030 k( 74) = ( 0.0000000 0.5026903 0.3544548), wk = 0.0030030 k( 75) = ( 0.0000000 0.5078911 0.3440028), wk = 0.0030030 k( 76) = ( 0.0000000 0.5130919 0.3335509), wk = 0.0030030 k( 77) = ( 0.0000000 0.5182928 0.3230989), wk = 0.0030030 k( 78) = ( 0.0000000 0.5234936 0.3126470), wk = 0.0030030 k( 79) = ( 0.0000000 0.5286944 0.3021950), wk = 0.0030030 k( 80) = ( 0.0000000 0.5338953 0.2917431), wk = 0.0030030 k( 81) = ( 0.0000000 0.5390961 0.2812911), wk = 0.0030030 k( 82) = ( 0.0000000 0.5442969 0.2708392), wk = 0.0030030 k( 83) = ( 0.0000000 0.5442969 0.2708392), wk = 0.0030030 k( 84) = ( 0.0125000 0.5442969 0.2708392), wk = 0.0030030 k( 85) = ( 0.0250000 0.5442969 0.2708392), wk = 0.0030030 k( 86) = ( 0.0375000 0.5442969 0.2708392), wk = 0.0030030 k( 87) = ( 0.0500000 0.5442969 0.2708392), wk = 0.0030030 k( 88) = ( 0.0625000 0.5442969 0.2708392), wk = 0.0030030 k( 89) = ( 0.0750000 0.5442969 0.2708392), wk = 0.0030030 k( 90) = ( 0.0875000 0.5442969 0.2708392), wk = 0.0030030 k( 91) = ( 0.1000000 0.5442969 0.2708392), wk = 0.0030030 k( 92) = ( 0.1125000 0.5442969 0.2708392), wk = 0.0030030 k( 93) = ( 0.1250000 0.5442969 0.2708392), wk = 0.0030030 k( 94) = ( 0.1375000 0.5442969 0.2708392), wk = 0.0030030 k( 95) = ( 0.1500000 0.5442969 0.2708392), wk = 0.0030030 k( 96) = ( 0.1625000 0.5442969 0.2708392), wk = 0.0030030 k( 97) = ( 0.1750000 0.5442969 0.2708392), wk = 0.0030030 k( 98) = ( 0.1875000 0.5442969 0.2708392), wk = 0.0030030 k( 99) = ( 0.2000000 0.5442969 0.2708392), wk = 0.0030030 k( 100) = ( 0.2125000 0.5442969 0.2708392), wk = 0.0030030 k( 101) = ( 0.2250000 0.5442969 0.2708392), wk = 0.0030030 k( 102) = ( 0.2375000 0.5442969 0.2708392), wk = 0.0030030 k( 103) = ( 0.2500000 0.5442969 0.2708392), wk = 0.0030030 k( 104) = ( 0.2625000 0.5442969 0.2708392), wk = 0.0030030 k( 105) = ( 0.2750000 0.5442969 0.2708392), wk = 0.0030030 k( 106) = ( 0.2875000 0.5442969 0.2708392), wk = 0.0030030 k( 107) = ( 0.3000000 0.5442969 0.2708392), wk = 0.0030030 k( 108) = ( 0.3125000 0.5442969 0.2708392), wk = 0.0030030 k( 109) = ( 0.3250000 0.5442969 0.2708392), wk = 0.0030030 k( 110) = ( 0.3375000 0.5442969 0.2708392), wk = 0.0030030 k( 111) = ( 0.3500000 0.5442969 0.2708392), wk = 0.0030030 k( 112) = ( 0.3625000 0.5442969 0.2708392), wk = 0.0030030 k( 113) = ( 0.3750000 0.5442969 0.2708392), wk = 0.0030030 k( 114) = ( 0.3875000 0.5442969 0.2708392), wk = 0.0030030 k( 115) = ( 0.4000000 0.5442969 0.2708392), wk = 0.0030030 k( 116) = ( 0.4125000 0.5442969 0.2708392), wk = 0.0030030 k( 117) = ( 0.4250000 0.5442969 0.2708392), wk = 0.0030030 k( 118) = ( 0.4375000 0.5442969 0.2708392), wk = 0.0030030 k( 119) = ( 0.4500000 0.5442969 0.2708392), wk = 0.0030030 k( 120) = ( 0.4625000 0.5442969 0.2708392), wk = 0.0030030 k( 121) = ( 0.4750000 0.5442969 0.2708392), wk = 0.0030030 k( 122) = ( 0.4875000 0.5442969 0.2708392), wk = 0.0030030 k( 123) = ( 0.5000000 0.5442969 0.2708392), wk = 0.0030030 k( 124) = ( 0.5000000 0.5442969 0.2708392), wk = 0.0030030 k( 125) = ( 0.5000000 0.5494978 0.2603872), wk = 0.0030030 k( 126) = ( 0.5000000 0.5546986 0.2499352), wk = 0.0030030 k( 127) = ( 0.5000000 0.5598994 0.2394833), wk = 0.0030030 k( 128) = ( 0.5000000 0.5651003 0.2290313), wk = 0.0030030 k( 129) = ( 0.5000000 0.5703011 0.2185794), wk = 0.0030030 k( 130) = ( 0.5000000 0.5755020 0.2081274), wk = 0.0030030 k( 131) = ( 0.5000000 0.5807028 0.1976755), wk = 0.0030030 k( 132) = ( 0.5000000 0.5859036 0.1872235), wk = 0.0030030 k( 133) = ( 0.5000000 0.5911045 0.1767716), wk = 0.0030030 k( 134) = ( 0.5000000 0.5963053 0.1663196), wk = 0.0030030 k( 135) = ( 0.5000000 0.5963053 0.1663196), wk = 0.0030030 k( 136) = ( 0.5000000 0.5939413 0.1540087), wk = 0.0030030 k( 137) = ( 0.5000000 0.5915772 0.1416979), wk = 0.0030030 k( 138) = ( 0.5000000 0.5892132 0.1293870), wk = 0.0030030 k( 139) = ( 0.5000000 0.5868492 0.1170761), wk = 0.0030030 k( 140) = ( 0.5000000 0.5844852 0.1047653), wk = 0.0030030 k( 141) = ( 0.5000000 0.5821212 0.0924544), wk = 0.0030030 k( 142) = ( 0.5000000 0.5797572 0.0801435), wk = 0.0030030 k( 143) = ( 0.5000000 0.5773932 0.0678327), wk = 0.0030030 k( 144) = ( 0.5000000 0.5750291 0.0555218), wk = 0.0030030 k( 145) = ( 0.5000000 0.5726651 0.0432109), wk = 0.0030030 k( 146) = ( 0.5000000 0.5703011 0.0309000), wk = 0.0030030 k( 147) = ( 0.5000000 0.5679371 0.0185892), wk = 0.0030030 k( 148) = ( 0.5000000 0.5655731 0.0062783), wk = 0.0030030 k( 149) = ( 0.5000000 0.5632091 -0.0060326), wk = 0.0030030 k( 150) = ( 0.5000000 0.5608450 -0.0183434), wk = 0.0030030 k( 151) = ( 0.5000000 0.5584810 -0.0306543), wk = 0.0030030 k( 152) = ( 0.5000000 0.5561170 -0.0429652), wk = 0.0030030 k( 153) = ( 0.5000000 0.5537530 -0.0552761), wk = 0.0030030 k( 154) = ( 0.5000000 0.5513890 -0.0675869), wk = 0.0030030 k( 155) = ( 0.5000000 0.5490250 -0.0798978), wk = 0.0030030 k( 156) = ( 0.5000000 0.5466610 -0.0922087), wk = 0.0030030 k( 157) = ( 0.5000000 0.5442969 -0.1045195), wk = 0.0030030 k( 158) = ( 0.5000000 0.5442969 -0.1045195), wk = 0.0030030 k( 159) = ( 0.4875000 0.5442969 -0.1045195), wk = 0.0030030 k( 160) = ( 0.4750000 0.5442969 -0.1045195), wk = 0.0030030 k( 161) = ( 0.4625000 0.5442969 -0.1045195), wk = 0.0030030 k( 162) = ( 0.4500000 0.5442969 -0.1045195), wk = 0.0030030 k( 163) = ( 0.4375000 0.5442969 -0.1045195), wk = 0.0030030 k( 164) = ( 0.4250000 0.5442969 -0.1045195), wk = 0.0030030 k( 165) = ( 0.4125000 0.5442969 -0.1045195), wk = 0.0030030 k( 166) = ( 0.4000000 0.5442969 -0.1045195), wk = 0.0030030 k( 167) = ( 0.3875000 0.5442969 -0.1045195), wk = 0.0030030 k( 168) = ( 0.3750000 0.5442969 -0.1045195), wk = 0.0030030 k( 169) = ( 0.3625000 0.5442969 -0.1045195), wk = 0.0030030 k( 170) = ( 0.3500000 0.5442969 -0.1045195), wk = 0.0030030 k( 171) = ( 0.3375000 0.5442969 -0.1045195), wk = 0.0030030 k( 172) = ( 0.3250000 0.5442969 -0.1045195), wk = 0.0030030 k( 173) = ( 0.3125000 0.5442969 -0.1045195), wk = 0.0030030 k( 174) = ( 0.3000000 0.5442969 -0.1045195), wk = 0.0030030 k( 175) = ( 0.2875000 0.5442969 -0.1045195), wk = 0.0030030 k( 176) = ( 0.2750000 0.5442969 -0.1045195), wk = 0.0030030 k( 177) = ( 0.2625000 0.5442969 -0.1045195), wk = 0.0030030 k( 178) = ( 0.2500000 0.5442969 -0.1045195), wk = 0.0030030 k( 179) = ( 0.2375000 0.5442969 -0.1045195), wk = 0.0030030 k( 180) = ( 0.2250000 0.5442969 -0.1045195), wk = 0.0030030 k( 181) = ( 0.2125000 0.5442969 -0.1045195), wk = 0.0030030 k( 182) = ( 0.2000000 0.5442969 -0.1045195), wk = 0.0030030 k( 183) = ( 0.1875000 0.5442969 -0.1045195), wk = 0.0030030 k( 184) = ( 0.1750000 0.5442969 -0.1045195), wk = 0.0030030 k( 185) = ( 0.1625000 0.5442969 -0.1045195), wk = 0.0030030 k( 186) = ( 0.1500000 0.5442969 -0.1045195), wk = 0.0030030 k( 187) = ( 0.1375000 0.5442969 -0.1045195), wk = 0.0030030 k( 188) = ( 0.1250000 0.5442969 -0.1045195), wk = 0.0030030 k( 189) = ( 0.1125000 0.5442969 -0.1045195), wk = 0.0030030 k( 190) = ( 0.1000000 0.5442969 -0.1045195), wk = 0.0030030 k( 191) = ( 0.0875000 0.5442969 -0.1045195), wk = 0.0030030 k( 192) = ( 0.0750000 0.5442969 -0.1045195), wk = 0.0030030 k( 193) = ( 0.0625000 0.5442969 -0.1045195), wk = 0.0030030 k( 194) = ( 0.0500000 0.5442969 -0.1045195), wk = 0.0030030 k( 195) = ( 0.0375000 0.5442969 -0.1045195), wk = 0.0030030 k( 196) = ( 0.0250000 0.5442969 -0.1045195), wk = 0.0030030 k( 197) = ( 0.0125000 0.5442969 -0.1045195), wk = 0.0030030 k( 198) = ( 0.0000000 0.5442969 -0.1045195), wk = 0.0030030 k( 199) = ( 0.0000000 0.5442969 -0.1045195), wk = 0.0030030 k( 200) = ( 0.0000000 0.5466610 -0.0922087), wk = 0.0030030 k( 201) = ( 0.0000000 0.5490250 -0.0798978), wk = 0.0030030 k( 202) = ( 0.0000000 0.5513890 -0.0675869), wk = 0.0030030 k( 203) = ( 0.0000000 0.5537530 -0.0552761), wk = 0.0030030 k( 204) = ( 0.0000000 0.5561170 -0.0429652), wk = 0.0030030 k( 205) = ( 0.0000000 0.5584810 -0.0306543), wk = 0.0030030 k( 206) = ( 0.0000000 0.5608450 -0.0183434), wk = 0.0030030 k( 207) = ( 0.0000000 0.5632091 -0.0060326), wk = 0.0030030 k( 208) = ( 0.0000000 0.5655731 0.0062783), wk = 0.0030030 k( 209) = ( 0.0000000 0.5679371 0.0185892), wk = 0.0030030 k( 210) = ( 0.0000000 0.5703011 0.0309000), wk = 0.0030030 k( 211) = ( 0.0000000 0.5726651 0.0432109), wk = 0.0030030 k( 212) = ( 0.0000000 0.5750291 0.0555218), wk = 0.0030030 k( 213) = ( 0.0000000 0.5773932 0.0678327), wk = 0.0030030 k( 214) = ( 0.0000000 0.5797572 0.0801435), wk = 0.0030030 k( 215) = ( 0.0000000 0.5821212 0.0924544), wk = 0.0030030 k( 216) = ( 0.0000000 0.5844852 0.1047653), wk = 0.0030030 k( 217) = ( 0.0000000 0.5868492 0.1170761), wk = 0.0030030 k( 218) = ( 0.0000000 0.5892132 0.1293870), wk = 0.0030030 k( 219) = ( 0.0000000 0.5915772 0.1416979), wk = 0.0030030 k( 220) = ( 0.0000000 0.5939413 0.1540087), wk = 0.0030030 k( 221) = ( 0.0000000 0.5963053 0.1663196), wk = 0.0030030 k( 222) = ( 0.5000000 0.4922886 0.3753587), wk = 0.0030030 k( 223) = ( 0.5000000 0.4796658 0.3753587), wk = 0.0030030 k( 224) = ( 0.5000000 0.4670430 0.3753587), wk = 0.0030030 k( 225) = ( 0.5000000 0.4544202 0.3753587), wk = 0.0030030 k( 226) = ( 0.5000000 0.4417975 0.3753587), wk = 0.0030030 k( 227) = ( 0.5000000 0.4291747 0.3753587), wk = 0.0030030 k( 228) = ( 0.5000000 0.4165519 0.3753587), wk = 0.0030030 k( 229) = ( 0.5000000 0.4039291 0.3753587), wk = 0.0030030 k( 230) = ( 0.5000000 0.3913063 0.3753587), wk = 0.0030030 k( 231) = ( 0.5000000 0.3786835 0.3753587), wk = 0.0030030 k( 232) = ( 0.5000000 0.3660607 0.3753587), wk = 0.0030030 k( 233) = ( 0.5000000 0.3534380 0.3753587), wk = 0.0030030 k( 234) = ( 0.5000000 0.3408152 0.3753587), wk = 0.0030030 k( 235) = ( 0.5000000 0.3281924 0.3753587), wk = 0.0030030 k( 236) = ( 0.5000000 0.3155696 0.3753587), wk = 0.0030030 k( 237) = ( 0.5000000 0.3029468 0.3753587), wk = 0.0030030 k( 238) = ( 0.5000000 0.2903240 0.3753587), wk = 0.0030030 k( 239) = ( 0.5000000 0.2777013 0.3753587), wk = 0.0030030 k( 240) = ( 0.5000000 0.2650785 0.3753587), wk = 0.0030030 k( 241) = ( 0.5000000 0.2524557 0.3753587), wk = 0.0030030 k( 242) = ( 0.5000000 0.2398329 0.3753587), wk = 0.0030030 k( 243) = ( 0.5000000 0.2272101 0.3753587), wk = 0.0030030 k( 244) = ( 0.5000000 0.2145873 0.3753587), wk = 0.0030030 k( 245) = ( 0.5000000 0.2019645 0.3753587), wk = 0.0030030 k( 246) = ( 0.5000000 0.1893418 0.3753587), wk = 0.0030030 k( 247) = ( 0.5000000 0.1767190 0.3753587), wk = 0.0030030 k( 248) = ( 0.5000000 0.1640962 0.3753587), wk = 0.0030030 k( 249) = ( 0.5000000 0.1514734 0.3753587), wk = 0.0030030 k( 250) = ( 0.5000000 0.1388506 0.3753587), wk = 0.0030030 k( 251) = ( 0.5000000 0.1262278 0.3753587), wk = 0.0030030 k( 252) = ( 0.5000000 0.1136051 0.3753587), wk = 0.0030030 k( 253) = ( 0.5000000 0.1009823 0.3753587), wk = 0.0030030 k( 254) = ( 0.5000000 0.0883595 0.3753587), wk = 0.0030030 k( 255) = ( 0.5000000 0.0757367 0.3753587), wk = 0.0030030 k( 256) = ( 0.5000000 0.0631139 0.3753587), wk = 0.0030030 k( 257) = ( 0.5000000 0.0504911 0.3753587), wk = 0.0030030 k( 258) = ( 0.5000000 0.0378683 0.3753587), wk = 0.0030030 k( 259) = ( 0.5000000 0.0252456 0.3753587), wk = 0.0030030 k( 260) = ( 0.5000000 0.0126228 0.3753587), wk = 0.0030030 k( 261) = ( 0.5000000 -0.0000000 0.3753587), wk = 0.0030030 k( 262) = ( 0.5000000 -0.0000000 0.3753587), wk = 0.0030030 k( 263) = ( 0.5000000 -0.0000000 0.3628467), wk = 0.0030030 k( 264) = ( 0.5000000 -0.0000000 0.3503348), wk = 0.0030030 k( 265) = ( 0.5000000 -0.0000000 0.3378228), wk = 0.0030030 k( 266) = ( 0.5000000 -0.0000000 0.3253109), wk = 0.0030030 k( 267) = ( 0.5000000 -0.0000000 0.3127989), wk = 0.0030030 k( 268) = ( 0.5000000 -0.0000000 0.3002870), wk = 0.0030030 k( 269) = ( 0.5000000 -0.0000000 0.2877750), wk = 0.0030030 k( 270) = ( 0.5000000 -0.0000000 0.2752630), wk = 0.0030030 k( 271) = ( 0.5000000 -0.0000000 0.2627511), wk = 0.0030030 k( 272) = ( 0.5000000 -0.0000000 0.2502391), wk = 0.0030030 k( 273) = ( 0.5000000 -0.0000000 0.2377272), wk = 0.0030030 k( 274) = ( 0.5000000 -0.0000000 0.2252152), wk = 0.0030030 k( 275) = ( 0.5000000 -0.0000000 0.2127033), wk = 0.0030030 k( 276) = ( 0.5000000 -0.0000000 0.2001913), wk = 0.0030030 k( 277) = ( 0.5000000 -0.0000000 0.1876793), wk = 0.0030030 k( 278) = ( 0.5000000 -0.0000000 0.1751674), wk = 0.0030030 k( 279) = ( 0.5000000 -0.0000000 0.1626554), wk = 0.0030030 k( 280) = ( 0.5000000 -0.0000000 0.1501435), wk = 0.0030030 k( 281) = ( 0.5000000 -0.0000000 0.1376315), wk = 0.0030030 k( 282) = ( 0.5000000 -0.0000000 0.1251196), wk = 0.0030030 k( 283) = ( 0.5000000 -0.0000000 0.1126076), wk = 0.0030030 k( 284) = ( 0.5000000 -0.0000000 0.1000956), wk = 0.0030030 k( 285) = ( 0.5000000 -0.0000000 0.0875837), wk = 0.0030030 k( 286) = ( 0.5000000 -0.0000000 0.0750717), wk = 0.0030030 k( 287) = ( 0.5000000 -0.0000000 0.0625598), wk = 0.0030030 k( 288) = ( 0.5000000 -0.0000000 0.0500478), wk = 0.0030030 k( 289) = ( 0.5000000 -0.0000000 0.0375359), wk = 0.0030030 k( 290) = ( 0.5000000 -0.0000000 0.0250239), wk = 0.0030030 k( 291) = ( 0.5000000 -0.0000000 0.0125120), wk = 0.0030030 k( 292) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030030 k( 293) = ( 0.0000000 0.0000000 0.3753587), wk = 0.0030030 k( 294) = ( 0.0125000 -0.0000000 0.3753587), wk = 0.0030030 k( 295) = ( 0.0250000 -0.0000000 0.3753587), wk = 0.0030030 k( 296) = ( 0.0375000 -0.0000000 0.3753587), wk = 0.0030030 k( 297) = ( 0.0500000 -0.0000000 0.3753587), wk = 0.0030030 k( 298) = ( 0.0625000 -0.0000000 0.3753587), wk = 0.0030030 k( 299) = ( 0.0750000 -0.0000000 0.3753587), wk = 0.0030030 k( 300) = ( 0.0875000 -0.0000000 0.3753587), wk = 0.0030030 k( 301) = ( 0.1000000 -0.0000000 0.3753587), wk = 0.0030030 k( 302) = ( 0.1125000 -0.0000000 0.3753587), wk = 0.0030030 k( 303) = ( 0.1250000 -0.0000000 0.3753587), wk = 0.0030030 k( 304) = ( 0.1375000 -0.0000000 0.3753587), wk = 0.0030030 k( 305) = ( 0.1500000 -0.0000000 0.3753587), wk = 0.0030030 k( 306) = ( 0.1625000 -0.0000000 0.3753587), wk = 0.0030030 k( 307) = ( 0.1750000 -0.0000000 0.3753587), wk = 0.0030030 k( 308) = ( 0.1875000 -0.0000000 0.3753587), wk = 0.0030030 k( 309) = ( 0.2000000 -0.0000000 0.3753587), wk = 0.0030030 k( 310) = ( 0.2125000 -0.0000000 0.3753587), wk = 0.0030030 k( 311) = ( 0.2250000 -0.0000000 0.3753587), wk = 0.0030030 k( 312) = ( 0.2375000 -0.0000000 0.3753587), wk = 0.0030030 k( 313) = ( 0.2500000 -0.0000000 0.3753587), wk = 0.0030030 k( 314) = ( 0.2625000 -0.0000000 0.3753587), wk = 0.0030030 k( 315) = ( 0.2750000 -0.0000000 0.3753587), wk = 0.0030030 k( 316) = ( 0.2875000 -0.0000000 0.3753587), wk = 0.0030030 k( 317) = ( 0.3000000 -0.0000000 0.3753587), wk = 0.0030030 k( 318) = ( 0.3125000 -0.0000000 0.3753587), wk = 0.0030030 k( 319) = ( 0.3250000 -0.0000000 0.3753587), wk = 0.0030030 k( 320) = ( 0.3375000 -0.0000000 0.3753587), wk = 0.0030030 k( 321) = ( 0.3500000 -0.0000000 0.3753587), wk = 0.0030030 k( 322) = ( 0.3625000 -0.0000000 0.3753587), wk = 0.0030030 k( 323) = ( 0.3750000 -0.0000000 0.3753587), wk = 0.0030030 k( 324) = ( 0.3875000 -0.0000000 0.3753587), wk = 0.0030030 k( 325) = ( 0.4000000 -0.0000000 0.3753587), wk = 0.0030030 k( 326) = ( 0.4125000 -0.0000000 0.3753587), wk = 0.0030030 k( 327) = ( 0.4250000 -0.0000000 0.3753587), wk = 0.0030030 k( 328) = ( 0.4375000 -0.0000000 0.3753587), wk = 0.0030030 k( 329) = ( 0.4500000 -0.0000000 0.3753587), wk = 0.0030030 k( 330) = ( 0.4625000 -0.0000000 0.3753587), wk = 0.0030030 k( 331) = ( 0.4750000 -0.0000000 0.3753587), wk = 0.0030030 k( 332) = ( 0.4875000 -0.0000000 0.3753587), wk = 0.0030030 k( 333) = ( 0.5000000 -0.0000000 0.3753587), wk = 0.0030030 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0030030 k( 3) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0030030 k( 4) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0030030 k( 5) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0030030 k( 6) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030030 k( 7) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0030030 k( 8) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0030030 k( 9) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0030030 k( 10) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0030030 k( 11) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030030 k( 12) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0030030 k( 13) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0030030 k( 14) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0030030 k( 15) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0030030 k( 16) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030030 k( 17) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0030030 k( 18) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0030030 k( 19) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0030030 k( 20) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0030030 k( 21) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030030 k( 22) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0030030 k( 23) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0030030 k( 24) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0030030 k( 25) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0030030 k( 26) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030030 k( 27) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0030030 k( 28) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0030030 k( 29) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0030030 k( 30) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0030030 k( 31) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 32) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 33) = ( 0.0000000 0.0115955 0.5032288), wk = 0.0030030 k( 34) = ( 0.0000000 0.0231910 0.5064576), wk = 0.0030030 k( 35) = ( 0.0000000 0.0347865 0.5096864), wk = 0.0030030 k( 36) = ( 0.0000000 0.0463820 0.5129152), wk = 0.0030030 k( 37) = ( 0.0000000 0.0579775 0.5161440), wk = 0.0030030 k( 38) = ( 0.0000000 0.0695730 0.5193728), wk = 0.0030030 k( 39) = ( 0.0000000 0.0811685 0.5226015), wk = 0.0030030 k( 40) = ( 0.0000000 0.0927640 0.5258304), wk = 0.0030030 k( 41) = ( 0.0000000 0.1043595 0.5290591), wk = 0.0030030 k( 42) = ( 0.0000000 0.1159550 0.5322879), wk = 0.0030030 k( 43) = ( 0.0000000 0.1275504 0.5355167), wk = 0.0030030 k( 44) = ( 0.0000000 0.1391459 0.5387455), wk = 0.0030030 k( 45) = ( 0.0000000 0.1507414 0.5419743), wk = 0.0030030 k( 46) = ( 0.0000000 0.1623369 0.5452031), wk = 0.0030030 k( 47) = ( 0.0000000 0.1739324 0.5484319), wk = 0.0030030 k( 48) = ( 0.0000000 0.1855279 0.5516607), wk = 0.0030030 k( 49) = ( 0.0000000 0.1971234 0.5548895), wk = 0.0030030 k( 50) = ( 0.0000000 0.2087189 0.5581183), wk = 0.0030030 k( 51) = ( 0.0000000 0.2203144 0.5613471), wk = 0.0030030 k( 52) = ( 0.0000000 0.2319099 0.5645759), wk = 0.0030030 k( 53) = ( 0.0000000 0.2435054 0.5678047), wk = 0.0030030 k( 54) = ( 0.0000000 0.2551009 0.5710335), wk = 0.0030030 k( 55) = ( 0.0000000 0.2666964 0.5742623), wk = 0.0030030 k( 56) = ( 0.0000000 0.2782919 0.5774911), wk = 0.0030030 k( 57) = ( 0.0000000 0.2898874 0.5807198), wk = 0.0030030 k( 58) = ( 0.0000000 0.3014829 0.5839486), wk = 0.0030030 k( 59) = ( 0.0000000 0.3130784 0.5871774), wk = 0.0030030 k( 60) = ( 0.0000000 0.3246738 0.5904062), wk = 0.0030030 k( 61) = ( 0.0000000 0.3362693 0.5936350), wk = 0.0030030 k( 62) = ( 0.0000000 0.3478648 0.5968638), wk = 0.0030030 k( 63) = ( 0.0000000 0.3594603 0.6000926), wk = 0.0030030 k( 64) = ( 0.0000000 0.3710558 0.6033214), wk = 0.0030030 k( 65) = ( 0.0000000 0.3826513 0.6065502), wk = 0.0030030 k( 66) = ( 0.0000000 0.3942468 0.6097790), wk = 0.0030030 k( 67) = ( 0.0000000 0.4058423 0.6130078), wk = 0.0030030 k( 68) = ( 0.0000000 0.4174378 0.6162366), wk = 0.0030030 k( 69) = ( 0.0000000 0.4290333 0.6194654), wk = 0.0030030 k( 70) = ( 0.0000000 0.4406288 0.6226942), wk = 0.0030030 k( 71) = ( 0.0000000 0.4522243 0.6259230), wk = 0.0030030 k( 72) = ( 0.0000000 0.4522243 0.6259230), wk = 0.0030030 k( 73) = ( 0.0000000 0.4570019 0.6133306), wk = 0.0030030 k( 74) = ( 0.0000000 0.4617794 0.6007384), wk = 0.0030030 k( 75) = ( 0.0000000 0.4665570 0.5881461), wk = 0.0030030 k( 76) = ( 0.0000000 0.4713346 0.5755538), wk = 0.0030030 k( 77) = ( 0.0000000 0.4761121 0.5629615), wk = 0.0030030 k( 78) = ( 0.0000000 0.4808897 0.5503692), wk = 0.0030030 k( 79) = ( 0.0000000 0.4856673 0.5377769), wk = 0.0030030 k( 80) = ( 0.0000000 0.4904449 0.5251846), wk = 0.0030030 k( 81) = ( 0.0000000 0.4952224 0.5125923), wk = 0.0030030 k( 82) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030030 k( 83) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030030 k( 84) = ( 0.0125000 0.5000000 0.5000000), wk = 0.0030030 k( 85) = ( 0.0250000 0.5000000 0.5000000), wk = 0.0030030 k( 86) = ( 0.0375000 0.5000000 0.5000000), wk = 0.0030030 k( 87) = ( 0.0500000 0.5000000 0.5000000), wk = 0.0030030 k( 88) = ( 0.0625000 0.5000000 0.5000000), wk = 0.0030030 k( 89) = ( 0.0750000 0.5000000 0.5000000), wk = 0.0030030 k( 90) = ( 0.0875000 0.5000000 0.5000000), wk = 0.0030030 k( 91) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0030030 k( 92) = ( 0.1125000 0.5000000 0.5000000), wk = 0.0030030 k( 93) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0030030 k( 94) = ( 0.1375000 0.5000000 0.5000000), wk = 0.0030030 k( 95) = ( 0.1500000 0.5000000 0.5000000), wk = 0.0030030 k( 96) = ( 0.1625000 0.5000000 0.5000000), wk = 0.0030030 k( 97) = ( 0.1750000 0.5000000 0.5000000), wk = 0.0030030 k( 98) = ( 0.1875000 0.5000000 0.5000000), wk = 0.0030030 k( 99) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0030030 k( 100) = ( 0.2125000 0.5000000 0.5000000), wk = 0.0030030 k( 101) = ( 0.2250000 0.5000000 0.5000000), wk = 0.0030030 k( 102) = ( 0.2375000 0.5000000 0.5000000), wk = 0.0030030 k( 103) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0030030 k( 104) = ( 0.2625000 0.5000000 0.5000000), wk = 0.0030030 k( 105) = ( 0.2750000 0.5000000 0.5000000), wk = 0.0030030 k( 106) = ( 0.2875000 0.5000000 0.5000000), wk = 0.0030030 k( 107) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0030030 k( 108) = ( 0.3125000 0.5000000 0.5000000), wk = 0.0030030 k( 109) = ( 0.3250000 0.5000000 0.5000000), wk = 0.0030030 k( 110) = ( 0.3375000 0.5000000 0.5000000), wk = 0.0030030 k( 111) = ( 0.3500000 0.5000000 0.5000000), wk = 0.0030030 k( 112) = ( 0.3625000 0.5000000 0.5000000), wk = 0.0030030 k( 113) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0030030 k( 114) = ( 0.3875000 0.5000000 0.5000000), wk = 0.0030030 k( 115) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0030030 k( 116) = ( 0.4125000 0.5000000 0.5000000), wk = 0.0030030 k( 117) = ( 0.4250000 0.5000000 0.5000000), wk = 0.0030030 k( 118) = ( 0.4375000 0.5000000 0.5000000), wk = 0.0030030 k( 119) = ( 0.4500000 0.5000000 0.5000000), wk = 0.0030030 k( 120) = ( 0.4625000 0.5000000 0.5000000), wk = 0.0030030 k( 121) = ( 0.4750000 0.5000000 0.5000000), wk = 0.0030030 k( 122) = ( 0.4875000 0.5000000 0.5000000), wk = 0.0030030 k( 123) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030030 k( 124) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030030 k( 125) = ( 0.5000000 0.5047776 0.4874077), wk = 0.0030030 k( 126) = ( 0.5000000 0.5095551 0.4748154), wk = 0.0030030 k( 127) = ( 0.5000000 0.5143327 0.4622231), wk = 0.0030030 k( 128) = ( 0.5000000 0.5191103 0.4496308), wk = 0.0030030 k( 129) = ( 0.5000000 0.5238879 0.4370385), wk = 0.0030030 k( 130) = ( 0.5000000 0.5286654 0.4244462), wk = 0.0030030 k( 131) = ( 0.5000000 0.5334430 0.4118539), wk = 0.0030030 k( 132) = ( 0.5000000 0.5382206 0.3992616), wk = 0.0030030 k( 133) = ( 0.5000000 0.5429981 0.3866694), wk = 0.0030030 k( 134) = ( 0.5000000 0.5477757 0.3740771), wk = 0.0030030 k( 135) = ( 0.5000000 0.5477757 0.3740771), wk = 0.0030030 k( 136) = ( 0.5000000 0.5456041 0.3570736), wk = 0.0030030 k( 137) = ( 0.5000000 0.5434325 0.3400701), wk = 0.0030030 k( 138) = ( 0.5000000 0.5412608 0.3230665), wk = 0.0030030 k( 139) = ( 0.5000000 0.5390892 0.3060630), wk = 0.0030030 k( 140) = ( 0.5000000 0.5369176 0.2890595), wk = 0.0030030 k( 141) = ( 0.5000000 0.5347460 0.2720560), wk = 0.0030030 k( 142) = ( 0.5000000 0.5325743 0.2550525), wk = 0.0030030 k( 143) = ( 0.5000000 0.5304027 0.2380490), wk = 0.0030030 k( 144) = ( 0.5000000 0.5282311 0.2210455), wk = 0.0030030 k( 145) = ( 0.5000000 0.5260595 0.2040420), wk = 0.0030030 k( 146) = ( 0.5000000 0.5238879 0.1870385), wk = 0.0030030 k( 147) = ( 0.5000000 0.5217162 0.1700350), wk = 0.0030030 k( 148) = ( 0.5000000 0.5195446 0.1530315), wk = 0.0030030 k( 149) = ( 0.5000000 0.5173730 0.1360280), wk = 0.0030030 k( 150) = ( 0.5000000 0.5152014 0.1190245), wk = 0.0030030 k( 151) = ( 0.5000000 0.5130297 0.1020210), wk = 0.0030030 k( 152) = ( 0.5000000 0.5108581 0.0850175), wk = 0.0030030 k( 153) = ( 0.5000000 0.5086865 0.0680140), wk = 0.0030030 k( 154) = ( 0.5000000 0.5065149 0.0510105), wk = 0.0030030 k( 155) = ( 0.5000000 0.5043433 0.0340070), wk = 0.0030030 k( 156) = ( 0.5000000 0.5021716 0.0170035), wk = 0.0030030 k( 157) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030030 k( 158) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030030 k( 159) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0030030 k( 160) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0030030 k( 161) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0030030 k( 162) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0030030 k( 163) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0030030 k( 164) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0030030 k( 165) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0030030 k( 166) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0030030 k( 167) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0030030 k( 168) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0030030 k( 169) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0030030 k( 170) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0030030 k( 171) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0030030 k( 172) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0030030 k( 173) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0030030 k( 174) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0030030 k( 175) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0030030 k( 176) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0030030 k( 177) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0030030 k( 178) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0030030 k( 179) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0030030 k( 180) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0030030 k( 181) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0030030 k( 182) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0030030 k( 183) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0030030 k( 184) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0030030 k( 185) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0030030 k( 186) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0030030 k( 187) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0030030 k( 188) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0030030 k( 189) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0030030 k( 190) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0030030 k( 191) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0030030 k( 192) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0030030 k( 193) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0030030 k( 194) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0030030 k( 195) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0030030 k( 196) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0030030 k( 197) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0030030 k( 198) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030030 k( 199) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030030 k( 200) = ( 0.0000000 0.5021716 0.0170035), wk = 0.0030030 k( 201) = ( 0.0000000 0.5043433 0.0340070), wk = 0.0030030 k( 202) = ( 0.0000000 0.5065149 0.0510105), wk = 0.0030030 k( 203) = ( 0.0000000 0.5086865 0.0680140), wk = 0.0030030 k( 204) = ( 0.0000000 0.5108581 0.0850175), wk = 0.0030030 k( 205) = ( 0.0000000 0.5130297 0.1020210), wk = 0.0030030 k( 206) = ( 0.0000000 0.5152014 0.1190245), wk = 0.0030030 k( 207) = ( 0.0000000 0.5173730 0.1360280), wk = 0.0030030 k( 208) = ( 0.0000000 0.5195446 0.1530315), wk = 0.0030030 k( 209) = ( 0.0000000 0.5217162 0.1700350), wk = 0.0030030 k( 210) = ( 0.0000000 0.5238879 0.1870385), wk = 0.0030030 k( 211) = ( 0.0000000 0.5260595 0.2040420), wk = 0.0030030 k( 212) = ( 0.0000000 0.5282311 0.2210455), wk = 0.0030030 k( 213) = ( 0.0000000 0.5304027 0.2380490), wk = 0.0030030 k( 214) = ( 0.0000000 0.5325743 0.2550525), wk = 0.0030030 k( 215) = ( 0.0000000 0.5347460 0.2720560), wk = 0.0030030 k( 216) = ( 0.0000000 0.5369176 0.2890595), wk = 0.0030030 k( 217) = ( 0.0000000 0.5390892 0.3060630), wk = 0.0030030 k( 218) = ( 0.0000000 0.5412608 0.3230665), wk = 0.0030030 k( 219) = ( 0.0000000 0.5434325 0.3400701), wk = 0.0030030 k( 220) = ( 0.0000000 0.5456041 0.3570736), wk = 0.0030030 k( 221) = ( 0.0000000 0.5477757 0.3740771), wk = 0.0030030 k( 222) = ( 0.5000000 0.4522243 0.6259229), wk = 0.0030030 k( 223) = ( 0.5000000 0.4406288 0.6226942), wk = 0.0030030 k( 224) = ( 0.5000000 0.4290333 0.6194654), wk = 0.0030030 k( 225) = ( 0.5000000 0.4174378 0.6162366), wk = 0.0030030 k( 226) = ( 0.5000000 0.4058423 0.6130078), wk = 0.0030030 k( 227) = ( 0.5000000 0.3942468 0.6097790), wk = 0.0030030 k( 228) = ( 0.5000000 0.3826513 0.6065502), wk = 0.0030030 k( 229) = ( 0.5000000 0.3710558 0.6033214), wk = 0.0030030 k( 230) = ( 0.5000000 0.3594603 0.6000926), wk = 0.0030030 k( 231) = ( 0.5000000 0.3478648 0.5968638), wk = 0.0030030 k( 232) = ( 0.5000000 0.3362693 0.5936350), wk = 0.0030030 k( 233) = ( 0.5000000 0.3246738 0.5904062), wk = 0.0030030 k( 234) = ( 0.5000000 0.3130784 0.5871774), wk = 0.0030030 k( 235) = ( 0.5000000 0.3014829 0.5839486), wk = 0.0030030 k( 236) = ( 0.5000000 0.2898874 0.5807198), wk = 0.0030030 k( 237) = ( 0.5000000 0.2782919 0.5774911), wk = 0.0030030 k( 238) = ( 0.5000000 0.2666964 0.5742623), wk = 0.0030030 k( 239) = ( 0.5000000 0.2551009 0.5710335), wk = 0.0030030 k( 240) = ( 0.5000000 0.2435054 0.5678047), wk = 0.0030030 k( 241) = ( 0.5000000 0.2319099 0.5645759), wk = 0.0030030 k( 242) = ( 0.5000000 0.2203144 0.5613471), wk = 0.0030030 k( 243) = ( 0.5000000 0.2087189 0.5581183), wk = 0.0030030 k( 244) = ( 0.5000000 0.1971234 0.5548895), wk = 0.0030030 k( 245) = ( 0.5000000 0.1855279 0.5516607), wk = 0.0030030 k( 246) = ( 0.5000000 0.1739324 0.5484319), wk = 0.0030030 k( 247) = ( 0.5000000 0.1623369 0.5452031), wk = 0.0030030 k( 248) = ( 0.5000000 0.1507414 0.5419743), wk = 0.0030030 k( 249) = ( 0.5000000 0.1391459 0.5387455), wk = 0.0030030 k( 250) = ( 0.5000000 0.1275504 0.5355167), wk = 0.0030030 k( 251) = ( 0.5000000 0.1159550 0.5322879), wk = 0.0030030 k( 252) = ( 0.5000000 0.1043594 0.5290591), wk = 0.0030030 k( 253) = ( 0.5000000 0.0927640 0.5258304), wk = 0.0030030 k( 254) = ( 0.5000000 0.0811685 0.5226016), wk = 0.0030030 k( 255) = ( 0.5000000 0.0695730 0.5193728), wk = 0.0030030 k( 256) = ( 0.5000000 0.0579775 0.5161440), wk = 0.0030030 k( 257) = ( 0.5000000 0.0463820 0.5129152), wk = 0.0030030 k( 258) = ( 0.5000000 0.0347865 0.5096864), wk = 0.0030030 k( 259) = ( 0.5000000 0.0231910 0.5064576), wk = 0.0030030 k( 260) = ( 0.5000000 0.0115955 0.5032288), wk = 0.0030030 k( 261) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030030 k( 262) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030030 k( 263) = ( 0.5000000 0.0000000 0.4833333), wk = 0.0030030 k( 264) = ( 0.5000000 0.0000000 0.4666667), wk = 0.0030030 k( 265) = ( 0.5000000 0.0000000 0.4500000), wk = 0.0030030 k( 266) = ( 0.5000000 0.0000000 0.4333333), wk = 0.0030030 k( 267) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0030030 k( 268) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0030030 k( 269) = ( 0.5000000 0.0000000 0.3833333), wk = 0.0030030 k( 270) = ( 0.5000000 0.0000000 0.3666667), wk = 0.0030030 k( 271) = ( 0.5000000 0.0000000 0.3500000), wk = 0.0030030 k( 272) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0030030 k( 273) = ( 0.5000000 0.0000000 0.3166667), wk = 0.0030030 k( 274) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0030030 k( 275) = ( 0.5000000 0.0000000 0.2833333), wk = 0.0030030 k( 276) = ( 0.5000000 0.0000000 0.2666667), wk = 0.0030030 k( 277) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0030030 k( 278) = ( 0.5000000 0.0000000 0.2333333), wk = 0.0030030 k( 279) = ( 0.5000000 0.0000000 0.2166667), wk = 0.0030030 k( 280) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0030030 k( 281) = ( 0.5000000 0.0000000 0.1833333), wk = 0.0030030 k( 282) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0030030 k( 283) = ( 0.5000000 0.0000000 0.1500000), wk = 0.0030030 k( 284) = ( 0.5000000 0.0000000 0.1333333), wk = 0.0030030 k( 285) = ( 0.5000000 0.0000000 0.1166667), wk = 0.0030030 k( 286) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0030030 k( 287) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0030030 k( 288) = ( 0.5000000 0.0000000 0.0666667), wk = 0.0030030 k( 289) = ( 0.5000000 0.0000000 0.0500000), wk = 0.0030030 k( 290) = ( 0.5000000 0.0000000 0.0333333), wk = 0.0030030 k( 291) = ( 0.5000000 0.0000000 0.0166667), wk = 0.0030030 k( 292) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030030 k( 293) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 294) = ( 0.0125000 0.0000000 0.5000000), wk = 0.0030030 k( 295) = ( 0.0250000 0.0000000 0.5000000), wk = 0.0030030 k( 296) = ( 0.0375000 -0.0000000 0.5000000), wk = 0.0030030 k( 297) = ( 0.0500000 0.0000000 0.5000000), wk = 0.0030030 k( 298) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0030030 k( 299) = ( 0.0750000 -0.0000000 0.5000000), wk = 0.0030030 k( 300) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0030030 k( 301) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0030030 k( 302) = ( 0.1125000 0.0000000 0.5000000), wk = 0.0030030 k( 303) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0030030 k( 304) = ( 0.1375000 0.0000000 0.5000000), wk = 0.0030030 k( 305) = ( 0.1500000 -0.0000000 0.5000000), wk = 0.0030030 k( 306) = ( 0.1625000 0.0000000 0.5000000), wk = 0.0030030 k( 307) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0030030 k( 308) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0030030 k( 309) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0030030 k( 310) = ( 0.2125000 0.0000000 0.5000000), wk = 0.0030030 k( 311) = ( 0.2250000 0.0000000 0.5000000), wk = 0.0030030 k( 312) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0030030 k( 313) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0030030 k( 314) = ( 0.2625000 0.0000000 0.5000000), wk = 0.0030030 k( 315) = ( 0.2750000 0.0000000 0.5000000), wk = 0.0030030 k( 316) = ( 0.2875000 0.0000000 0.5000000), wk = 0.0030030 k( 317) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0030030 k( 318) = ( 0.3125000 0.0000000 0.5000000), wk = 0.0030030 k( 319) = ( 0.3250000 0.0000000 0.5000000), wk = 0.0030030 k( 320) = ( 0.3375000 0.0000000 0.5000000), wk = 0.0030030 k( 321) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0030030 k( 322) = ( 0.3625000 0.0000000 0.5000000), wk = 0.0030030 k( 323) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0030030 k( 324) = ( 0.3875000 0.0000000 0.5000000), wk = 0.0030030 k( 325) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0030030 k( 326) = ( 0.4125000 -0.0000000 0.5000000), wk = 0.0030030 k( 327) = ( 0.4250000 0.0000000 0.5000000), wk = 0.0030030 k( 328) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0030030 k( 329) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0030030 k( 330) = ( 0.4625000 0.0000000 0.5000000), wk = 0.0030030 k( 331) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0030030 k( 332) = ( 0.4875000 0.0000000 0.5000000), wk = 0.0030030 k( 333) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030030 Dense grid: 34523 G-vectors FFT dimensions: ( 40, 36, 54) Smooth grid: 25605 G-vectors FFT dimensions: ( 36, 32, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 190, 44) NL pseudopotentials 0.14 Mb ( 95, 96) Each V/rho on FFT grid 0.04 Mb ( 2880) Each G-vector array 0.01 Mb ( 956) G-vector shells 0.01 Mb ( 931) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 190, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) 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 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.6 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.7 secs Computing kpt #: 7 total cpu time spent up to now is 4.0 secs Computing kpt #: 8 total cpu time spent up to now is 4.4 secs Computing kpt #: 9 total cpu time spent up to now is 4.7 secs Computing kpt #: 10 total cpu time spent up to now is 5.1 secs Computing kpt #: 11 total cpu time spent up to now is 5.4 secs Computing kpt #: 12 total cpu time spent up to now is 5.6 secs Computing kpt #: 13 total cpu time spent up to now is 5.9 secs Computing kpt #: 14 total cpu time spent up to now is 6.2 secs Computing kpt #: 15 total cpu time spent up to now is 6.4 secs Computing kpt #: 16 total cpu time spent up to now is 6.6 secs Computing kpt #: 17 total cpu time spent up to now is 6.9 secs Computing kpt #: 18 total cpu time spent up to now is 7.1 secs Computing kpt #: 19 total cpu time spent up to now is 7.4 secs Computing kpt #: 20 total cpu time spent up to now is 7.6 secs Computing kpt #: 21 total cpu time spent up to now is 7.8 secs Computing kpt #: 22 total cpu time spent up to now is 8.0 secs Computing kpt #: 23 total cpu time spent up to now is 8.3 secs Computing kpt #: 24 total cpu time spent up to now is 8.5 secs Computing kpt #: 25 total cpu time spent up to now is 8.7 secs Computing kpt #: 26 total cpu time spent up to now is 8.9 secs Computing kpt #: 27 total cpu time spent up to now is 9.1 secs Computing kpt #: 28 total cpu time spent up to now is 9.4 secs Computing kpt #: 29 total cpu time spent up to now is 9.6 secs Computing kpt #: 30 total cpu time spent up to now is 9.8 secs Computing kpt #: 31 total cpu time spent up to now is 10.0 secs Computing kpt #: 32 total cpu time spent up to now is 10.3 secs Computing kpt #: 33 total cpu time spent up to now is 10.5 secs Computing kpt #: 34 total cpu time spent up to now is 10.7 secs Computing kpt #: 35 total cpu time spent up to now is 10.9 secs Computing kpt #: 36 total cpu time spent up to now is 11.2 secs Computing kpt #: 37 total cpu time spent up to now is 11.4 secs Computing kpt #: 38 total cpu time spent up to now is 11.6 secs Computing kpt #: 39 total cpu time spent up to now is 11.8 secs Computing kpt #: 40 total cpu time spent up to now is 12.1 secs Computing kpt #: 41 total cpu time spent up to now is 12.3 secs Computing kpt #: 42 total cpu time spent up to now is 12.5 secs Computing kpt #: 43 total cpu time spent up to now is 12.8 secs Computing kpt #: 44 total cpu time spent up to now is 13.0 secs Computing kpt #: 45 total cpu time spent up to now is 13.3 secs Computing kpt #: 46 total cpu time spent up to now is 13.5 secs Computing kpt #: 47 total cpu time spent up to now is 13.8 secs Computing kpt #: 48 total cpu time spent up to now is 14.1 secs Computing kpt #: 49 total cpu time spent up to now is 14.3 secs Computing kpt #: 50 total cpu time spent up to now is 14.6 secs Computing kpt #: 51 total cpu time spent up to now is 14.8 secs Computing kpt #: 52 total cpu time spent up to now is 15.1 secs Computing kpt #: 53 total cpu time spent up to now is 15.3 secs Computing kpt #: 54 total cpu time spent up to now is 15.6 secs Computing kpt #: 55 total cpu time spent up to now is 15.8 secs Computing kpt #: 56 total cpu time spent up to now is 16.1 secs Computing kpt #: 57 total cpu time spent up to now is 16.3 secs Computing kpt #: 58 total cpu time spent up to now is 16.6 secs Computing kpt #: 59 total cpu time spent up to now is 16.9 secs Computing kpt #: 60 total cpu time spent up to now is 17.1 secs Computing kpt #: 61 total cpu time spent up to now is 17.4 secs Computing kpt #: 62 total cpu time spent up to now is 17.6 secs Computing kpt #: 63 total cpu time spent up to now is 17.9 secs Computing kpt #: 64 total cpu time spent up to now is 18.1 secs Computing kpt #: 65 total cpu time spent up to now is 18.3 secs Computing kpt #: 66 total cpu time spent up to now is 18.6 secs Computing kpt #: 67 total cpu time spent up to now is 18.8 secs Computing kpt #: 68 total cpu time spent up to now is 19.1 secs Computing kpt #: 69 total cpu time spent up to now is 19.3 secs Computing kpt #: 70 total cpu time spent up to now is 19.6 secs Computing kpt #: 71 total cpu time spent up to now is 19.8 secs Computing kpt #: 72 total cpu time spent up to now is 20.0 secs Computing kpt #: 73 total cpu time spent up to now is 20.3 secs Computing kpt #: 74 total cpu time spent up to now is 20.5 secs Computing kpt #: 75 total cpu time spent up to now is 20.8 secs Computing kpt #: 76 total cpu time spent up to now is 21.0 secs Computing kpt #: 77 total cpu time spent up to now is 21.3 secs Computing kpt #: 78 total cpu time spent up to now is 21.5 secs Computing kpt #: 79 total cpu time spent up to now is 21.8 secs Computing kpt #: 80 total cpu time spent up to now is 22.0 secs Computing kpt #: 81 total cpu time spent up to now is 22.3 secs Computing kpt #: 82 total cpu time spent up to now is 22.5 secs Computing kpt #: 83 total cpu time spent up to now is 22.8 secs Computing kpt #: 84 total cpu time spent up to now is 23.0 secs Computing kpt #: 85 total cpu time spent up to now is 23.2 secs Computing kpt #: 86 total cpu time spent up to now is 23.5 secs Computing kpt #: 87 total cpu time spent up to now is 23.7 secs Computing kpt #: 88 total cpu time spent up to now is 23.9 secs Computing kpt #: 89 total cpu time spent up to now is 24.2 secs Computing kpt #: 90 total cpu time spent up to now is 24.4 secs Computing kpt #: 91 total cpu time spent up to now is 24.6 secs Computing kpt #: 92 total cpu time spent up to now is 24.9 secs Computing kpt #: 93 total cpu time spent up to now is 25.1 secs Computing kpt #: 94 total cpu time spent up to now is 25.3 secs Computing kpt #: 95 total cpu time spent up to now is 25.5 secs Computing kpt #: 96 total cpu time spent up to now is 25.8 secs Computing kpt #: 97 total cpu time spent up to now is 26.0 secs Computing kpt #: 98 total cpu time spent up to now is 26.2 secs Computing kpt #: 99 total cpu time spent up to now is 26.5 secs Computing kpt #: 100 total cpu time spent up to now is 26.7 secs Computing kpt #: 101 total cpu time spent up to now is 26.9 secs Computing kpt #: 102 total cpu time spent up to now is 27.1 secs Computing kpt #: 103 total cpu time spent up to now is 27.4 secs Computing kpt #: 104 total cpu time spent up to now is 27.6 secs Computing kpt #: 105 total cpu time spent up to now is 27.8 secs Computing kpt #: 106 total cpu time spent up to now is 28.1 secs Computing kpt #: 107 total cpu time spent up to now is 28.3 secs Computing kpt #: 108 total cpu time spent up to now is 28.5 secs Computing kpt #: 109 total cpu time spent up to now is 28.8 secs Computing kpt #: 110 total cpu time spent up to now is 29.0 secs Computing kpt #: 111 total cpu time spent up to now is 29.3 secs Computing kpt #: 112 total cpu time spent up to now is 29.5 secs Computing kpt #: 113 total cpu time spent up to now is 29.7 secs Computing kpt #: 114 total cpu time spent up to now is 30.0 secs Computing kpt #: 115 total cpu time spent up to now is 30.2 secs Computing kpt #: 116 total cpu time spent up to now is 30.4 secs Computing kpt #: 117 total cpu time spent up to now is 30.7 secs Computing kpt #: 118 total cpu time spent up to now is 30.9 secs Computing kpt #: 119 total cpu time spent up to now is 31.2 secs Computing kpt #: 120 total cpu time spent up to now is 31.4 secs Computing kpt #: 121 total cpu time spent up to now is 31.7 secs Computing kpt #: 122 total cpu time spent up to now is 31.9 secs Computing kpt #: 123 total cpu time spent up to now is 32.2 secs Computing kpt #: 124 total cpu time spent up to now is 32.5 secs Computing kpt #: 125 total cpu time spent up to now is 32.7 secs Computing kpt #: 126 total cpu time spent up to now is 33.0 secs Computing kpt #: 127 total cpu time spent up to now is 33.2 secs Computing kpt #: 128 total cpu time spent up to now is 33.5 secs Computing kpt #: 129 total cpu time spent up to now is 33.7 secs Computing kpt #: 130 total cpu time spent up to now is 34.0 secs Computing kpt #: 131 total cpu time spent up to now is 34.2 secs Computing kpt #: 132 total cpu time spent up to now is 34.4 secs Computing kpt #: 133 total cpu time spent up to now is 34.6 secs Computing kpt #: 134 total cpu time spent up to now is 34.9 secs Computing kpt #: 135 total cpu time spent up to now is 35.1 secs Computing kpt #: 136 total cpu time spent up to now is 35.3 secs Computing kpt #: 137 total cpu time spent up to now is 35.5 secs Computing kpt #: 138 total cpu time spent up to now is 35.7 secs Computing kpt #: 139 total cpu time spent up to now is 35.9 secs Computing kpt #: 140 total cpu time spent up to now is 36.2 secs Computing kpt #: 141 total cpu time spent up to now is 36.4 secs Computing kpt #: 142 total cpu time spent up to now is 36.6 secs Computing kpt #: 143 total cpu time spent up to now is 36.8 secs Computing kpt #: 144 total cpu time spent up to now is 37.0 secs Computing kpt #: 145 total cpu time spent up to now is 37.2 secs Computing kpt #: 146 total cpu time spent up to now is 37.5 secs Computing kpt #: 147 total cpu time spent up to now is 37.7 secs Computing kpt #: 148 total cpu time spent up to now is 37.9 secs Computing kpt #: 149 total cpu time spent up to now is 38.1 secs Computing kpt #: 150 total cpu time spent up to now is 38.3 secs Computing kpt #: 151 total cpu time spent up to now is 38.5 secs Computing kpt #: 152 total cpu time spent up to now is 38.7 secs Computing kpt #: 153 total cpu time spent up to now is 38.9 secs Computing kpt #: 154 total cpu time spent up to now is 39.2 secs Computing kpt #: 155 total cpu time spent up to now is 39.4 secs Computing kpt #: 156 total cpu time spent up to now is 39.6 secs Computing kpt #: 157 total cpu time spent up to now is 39.8 secs Computing kpt #: 158 total cpu time spent up to now is 40.0 secs Computing kpt #: 159 total cpu time spent up to now is 40.2 secs Computing kpt #: 160 total cpu time spent up to now is 40.4 secs Computing kpt #: 161 total cpu time spent up to now is 40.6 secs Computing kpt #: 162 total cpu time spent up to now is 40.9 secs Computing kpt #: 163 total cpu time spent up to now is 41.1 secs Computing kpt #: 164 total cpu time spent up to now is 41.3 secs Computing kpt #: 165 total cpu time spent up to now is 41.5 secs Computing kpt #: 166 total cpu time spent up to now is 41.7 secs Computing kpt #: 167 total cpu time spent up to now is 41.9 secs Computing kpt #: 168 total cpu time spent up to now is 42.2 secs Computing kpt #: 169 total cpu time spent up to now is 42.4 secs Computing kpt #: 170 total cpu time spent up to now is 42.6 secs Computing kpt #: 171 total cpu time spent up to now is 42.8 secs Computing kpt #: 172 total cpu time spent up to now is 43.1 secs Computing kpt #: 173 total cpu time spent up to now is 43.3 secs Computing kpt #: 174 total cpu time spent up to now is 43.6 secs Computing kpt #: 175 total cpu time spent up to now is 43.8 secs Computing kpt #: 176 total cpu time spent up to now is 44.1 secs Computing kpt #: 177 total cpu time spent up to now is 44.3 secs Computing kpt #: 178 total cpu time spent up to now is 44.5 secs Computing kpt #: 179 total cpu time spent up to now is 44.8 secs Computing kpt #: 180 total cpu time spent up to now is 45.0 secs Computing kpt #: 181 total cpu time spent up to now is 45.3 secs Computing kpt #: 182 total cpu time spent up to now is 45.5 secs Computing kpt #: 183 total cpu time spent up to now is 45.8 secs Computing kpt #: 184 total cpu time spent up to now is 46.0 secs Computing kpt #: 185 total cpu time spent up to now is 46.2 secs Computing kpt #: 186 total cpu time spent up to now is 46.5 secs Computing kpt #: 187 total cpu time spent up to now is 46.7 secs Computing kpt #: 188 total cpu time spent up to now is 46.9 secs Computing kpt #: 189 total cpu time spent up to now is 47.1 secs Computing kpt #: 190 total cpu time spent up to now is 47.4 secs Computing kpt #: 191 total cpu time spent up to now is 47.6 secs Computing kpt #: 192 total cpu time spent up to now is 47.8 secs Computing kpt #: 193 total cpu time spent up to now is 48.1 secs Computing kpt #: 194 total cpu time spent up to now is 48.3 secs Computing kpt #: 195 total cpu time spent up to now is 48.5 secs Computing kpt #: 196 total cpu time spent up to now is 48.8 secs Computing kpt #: 197 total cpu time spent up to now is 49.0 secs Computing kpt #: 198 total cpu time spent up to now is 49.2 secs Computing kpt #: 199 total cpu time spent up to now is 49.5 secs Computing kpt #: 200 total cpu time spent up to now is 49.7 secs Computing kpt #: 201 total cpu time spent up to now is 49.9 secs Computing kpt #: 202 total cpu time spent up to now is 50.1 secs Computing kpt #: 203 total cpu time spent up to now is 50.4 secs Computing kpt #: 204 total cpu time spent up to now is 50.6 secs Computing kpt #: 205 total cpu time spent up to now is 50.9 secs Computing kpt #: 206 total cpu time spent up to now is 51.1 secs Computing kpt #: 207 total cpu time spent up to now is 51.4 secs Computing kpt #: 208 total cpu time spent up to now is 51.6 secs Computing kpt #: 209 total cpu time spent up to now is 51.9 secs Computing kpt #: 210 total cpu time spent up to now is 52.2 secs Computing kpt #: 211 total cpu time spent up to now is 52.4 secs Computing kpt #: 212 total cpu time spent up to now is 52.7 secs Computing kpt #: 213 total cpu time spent up to now is 53.0 secs Computing kpt #: 214 total cpu time spent up to now is 53.3 secs Computing kpt #: 215 total cpu time spent up to now is 53.5 secs Computing kpt #: 216 total cpu time spent up to now is 53.8 secs Computing kpt #: 217 total cpu time spent up to now is 54.1 secs Computing kpt #: 218 total cpu time spent up to now is 54.3 secs Computing kpt #: 219 total cpu time spent up to now is 54.6 secs Computing kpt #: 220 total cpu time spent up to now is 54.8 secs Computing kpt #: 221 total cpu time spent up to now is 55.1 secs Computing kpt #: 222 total cpu time spent up to now is 55.3 secs Computing kpt #: 223 total cpu time spent up to now is 55.5 secs Computing kpt #: 224 total cpu time spent up to now is 55.7 secs Computing kpt #: 225 total cpu time spent up to now is 55.9 secs Computing kpt #: 226 total cpu time spent up to now is 56.2 secs Computing kpt #: 227 total cpu time spent up to now is 56.4 secs Computing kpt #: 228 total cpu time spent up to now is 56.6 secs Computing kpt #: 229 total cpu time spent up to now is 56.8 secs Computing kpt #: 230 total cpu time spent up to now is 57.1 secs Computing kpt #: 231 total cpu time spent up to now is 57.3 secs Computing kpt #: 232 total cpu time spent up to now is 57.5 secs Computing kpt #: 233 total cpu time spent up to now is 57.8 secs Computing kpt #: 234 total cpu time spent up to now is 58.0 secs Computing kpt #: 235 total cpu time spent up to now is 58.2 secs Computing kpt #: 236 total cpu time spent up to now is 58.5 secs Computing kpt #: 237 total cpu time spent up to now is 58.7 secs Computing kpt #: 238 total cpu time spent up to now is 58.9 secs Computing kpt #: 239 total cpu time spent up to now is 59.1 secs Computing kpt #: 240 total cpu time spent up to now is 59.4 secs Computing kpt #: 241 total cpu time spent up to now is 59.6 secs Computing kpt #: 242 total cpu time spent up to now is 59.8 secs Computing kpt #: 243 total cpu time spent up to now is 60.1 secs Computing kpt #: 244 total cpu time spent up to now is 60.3 secs Computing kpt #: 245 total cpu time spent up to now is 60.5 secs Computing kpt #: 246 total cpu time spent up to now is 60.7 secs Computing kpt #: 247 total cpu time spent up to now is 61.0 secs Computing kpt #: 248 total cpu time spent up to now is 61.2 secs Computing kpt #: 249 total cpu time spent up to now is 61.4 secs Computing kpt #: 250 total cpu time spent up to now is 61.7 secs Computing kpt #: 251 total cpu time spent up to now is 61.9 secs Computing kpt #: 252 total cpu time spent up to now is 62.2 secs Computing kpt #: 253 total cpu time spent up to now is 62.4 secs Computing kpt #: 254 total cpu time spent up to now is 62.7 secs Computing kpt #: 255 total cpu time spent up to now is 62.9 secs Computing kpt #: 256 total cpu time spent up to now is 63.2 secs Computing kpt #: 257 total cpu time spent up to now is 63.4 secs Computing kpt #: 258 total cpu time spent up to now is 63.7 secs Computing kpt #: 259 total cpu time spent up to now is 64.0 secs Computing kpt #: 260 total cpu time spent up to now is 64.2 secs Computing kpt #: 261 total cpu time spent up to now is 64.5 secs Computing kpt #: 262 total cpu time spent up to now is 64.7 secs Computing kpt #: 263 total cpu time spent up to now is 65.0 secs Computing kpt #: 264 total cpu time spent up to now is 65.2 secs Computing kpt #: 265 total cpu time spent up to now is 65.5 secs Computing kpt #: 266 total cpu time spent up to now is 65.7 secs Computing kpt #: 267 total cpu time spent up to now is 66.0 secs Computing kpt #: 268 total cpu time spent up to now is 66.2 secs Computing kpt #: 269 total cpu time spent up to now is 66.4 secs Computing kpt #: 270 total cpu time spent up to now is 66.7 secs Computing kpt #: 271 total cpu time spent up to now is 66.9 secs Computing kpt #: 272 total cpu time spent up to now is 67.1 secs Computing kpt #: 273 total cpu time spent up to now is 67.4 secs Computing kpt #: 274 total cpu time spent up to now is 67.6 secs Computing kpt #: 275 total cpu time spent up to now is 67.8 secs Computing kpt #: 276 total cpu time spent up to now is 68.1 secs Computing kpt #: 277 total cpu time spent up to now is 68.3 secs Computing kpt #: 278 total cpu time spent up to now is 68.5 secs Computing kpt #: 279 total cpu time spent up to now is 68.8 secs Computing kpt #: 280 total cpu time spent up to now is 69.0 secs Computing kpt #: 281 total cpu time spent up to now is 69.2 secs Computing kpt #: 282 total cpu time spent up to now is 69.4 secs Computing kpt #: 283 total cpu time spent up to now is 69.7 secs Computing kpt #: 284 total cpu time spent up to now is 69.9 secs Computing kpt #: 285 total cpu time spent up to now is 70.1 secs Computing kpt #: 286 total cpu time spent up to now is 70.4 secs Computing kpt #: 287 total cpu time spent up to now is 70.6 secs Computing kpt #: 288 total cpu time spent up to now is 70.8 secs Computing kpt #: 289 total cpu time spent up to now is 71.1 secs Computing kpt #: 290 total cpu time spent up to now is 71.3 secs Computing kpt #: 291 total cpu time spent up to now is 71.6 secs Computing kpt #: 292 total cpu time spent up to now is 71.8 secs Computing kpt #: 293 total cpu time spent up to now is 72.0 secs Computing kpt #: 294 total cpu time spent up to now is 72.2 secs Computing kpt #: 295 total cpu time spent up to now is 72.5 secs Computing kpt #: 296 total cpu time spent up to now is 72.7 secs Computing kpt #: 297 total cpu time spent up to now is 72.9 secs Computing kpt #: 298 total cpu time spent up to now is 73.2 secs Computing kpt #: 299 total cpu time spent up to now is 73.4 secs Computing kpt #: 300 total cpu time spent up to now is 73.6 secs Computing kpt #: 301 total cpu time spent up to now is 73.9 secs Computing kpt #: 302 total cpu time spent up to now is 74.2 secs Computing kpt #: 303 total cpu time spent up to now is 74.4 secs Computing kpt #: 304 total cpu time spent up to now is 74.6 secs Computing kpt #: 305 total cpu time spent up to now is 74.8 secs Computing kpt #: 306 total cpu time spent up to now is 75.1 secs Computing kpt #: 307 total cpu time spent up to now is 75.3 secs Computing kpt #: 308 total cpu time spent up to now is 75.5 secs Computing kpt #: 309 total cpu time spent up to now is 75.7 secs Computing kpt #: 310 total cpu time spent up to now is 76.0 secs Computing kpt #: 311 total cpu time spent up to now is 76.2 secs Computing kpt #: 312 total cpu time spent up to now is 76.4 secs Computing kpt #: 313 total cpu time spent up to now is 76.6 secs Computing kpt #: 314 total cpu time spent up to now is 76.9 secs Computing kpt #: 315 total cpu time spent up to now is 77.1 secs Computing kpt #: 316 total cpu time spent up to now is 77.3 secs Computing kpt #: 317 total cpu time spent up to now is 77.6 secs Computing kpt #: 318 total cpu time spent up to now is 77.8 secs Computing kpt #: 319 total cpu time spent up to now is 78.1 secs Computing kpt #: 320 total cpu time spent up to now is 78.3 secs Computing kpt #: 321 total cpu time spent up to now is 78.5 secs Computing kpt #: 322 total cpu time spent up to now is 78.8 secs Computing kpt #: 323 total cpu time spent up to now is 79.1 secs Computing kpt #: 324 total cpu time spent up to now is 79.4 secs Computing kpt #: 325 total cpu time spent up to now is 79.7 secs Computing kpt #: 326 total cpu time spent up to now is 80.0 secs Computing kpt #: 327 total cpu time spent up to now is 80.2 secs Computing kpt #: 328 total cpu time spent up to now is 80.5 secs Computing kpt #: 329 total cpu time spent up to now is 80.8 secs Computing kpt #: 330 total cpu time spent up to now is 81.0 secs Computing kpt #: 331 total cpu time spent up to now is 81.3 secs Computing kpt #: 332 total cpu time spent up to now is 81.6 secs Computing kpt #: 333 total cpu time spent up to now is 81.8 secs ethr = 2.78E-08, avg # of iterations = 17.0 total cpu time spent up to now is 81.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3237 PWs) bands (ev): -7.0193 -7.0193 -5.7564 -5.7564 3.3903 3.3903 4.1967 4.1967 4.7427 4.7427 5.2275 5.2275 5.3474 5.3474 5.5307 5.5307 5.7276 5.7276 5.8152 5.8152 5.9216 5.9216 6.3984 6.3984 6.4385 6.4385 6.5918 6.5918 6.8488 6.8488 7.4238 7.4238 7.5137 7.5137 7.8294 7.8294 9.6234 9.6234 12.4351 12.4351 15.6357 15.6357 18.3285 18.3285 k = 0.0000 0.0000 0.0125 ( 3223 PWs) bands (ev): -7.0189 -7.0189 -5.7567 -5.7567 3.3895 3.3895 4.1967 4.1967 4.7424 4.7424 5.2269 5.2269 5.3423 5.3423 5.5310 5.5310 5.7278 5.7278 5.8148 5.8148 5.9208 5.9208 6.3951 6.3951 6.4359 6.4359 6.5982 6.5982 6.8577 6.8577 7.4229 7.4229 7.5133 7.5133 7.8294 7.8294 9.6268 9.6268 12.4377 12.4377 15.6364 15.6364 18.3250 18.3250 k = 0.0000 0.0000 0.0250 ( 3223 PWs) bands (ev): -7.0178 -7.0178 -5.7576 -5.7576 3.3872 3.3872 4.1967 4.1967 4.7415 4.7415 5.2241 5.2241 5.3277 5.3277 5.5317 5.5317 5.7283 5.7283 5.8135 5.8135 5.9183 5.9183 6.3823 6.3823 6.4336 6.4336 6.6140 6.6140 6.8830 6.8830 7.4203 7.4203 7.5122 7.5122 7.8293 7.8293 9.6371 9.6371 12.4452 12.4452 15.6382 15.6382 18.3139 18.3139 k = 0.0000 0.0000 0.0375 ( 3223 PWs) bands (ev): -7.0159 -7.0159 -5.7590 -5.7590 3.3834 3.3834 4.1968 4.1968 4.7400 4.7400 5.2166 5.2166 5.3073 5.3073 5.5324 5.5324 5.7294 5.7294 5.8108 5.8108 5.9150 5.9150 6.3611 6.3611 6.4372 6.4372 6.6344 6.6344 6.9221 6.9221 7.4158 7.4158 7.5106 7.5106 7.8292 7.8292 9.6543 9.6543 12.4576 12.4576 15.6411 15.6411 18.2955 18.2955 k = 0.0000 0.0000 0.0500 ( 3213 PWs) bands (ev): -7.0133 -7.0133 -5.7611 -5.7611 3.3783 3.3783 4.1968 4.1968 4.7376 4.7376 5.1986 5.1986 5.2883 5.2883 5.5329 5.5329 5.7313 5.7313 5.8064 5.8064 5.9118 5.9118 6.3366 6.3366 6.4458 6.4458 6.6570 6.6570 6.9712 6.9712 7.4095 7.4095 7.5087 7.5087 7.8290 7.8290 9.6788 9.6788 12.4749 12.4749 15.6453 15.6453 18.2699 18.2699 k = 0.0000 0.0000 0.0626 ( 3215 PWs) bands (ev): -7.0099 -7.0099 -5.7636 -5.7636 3.3720 3.3720 4.1969 4.1969 4.7342 4.7342 5.1654 5.1654 5.2768 5.2768 5.5330 5.5330 5.7342 5.7342 5.7998 5.7998 5.9098 5.9098 6.3120 6.3120 6.4578 6.4578 6.6808 6.6808 7.0266 7.0266 7.4014 7.4014 7.5068 7.5068 7.8287 7.8287 9.7110 9.7110 12.4967 12.4967 15.6505 15.6505 18.2370 18.2370 k = 0.0000 0.0000 0.0751 ( 3215 PWs) bands (ev): -7.0059 -7.0059 -5.7668 -5.7668 3.3646 3.3646 4.1969 4.1969 4.7292 4.7292 5.1194 5.1194 5.2723 5.2723 5.5328 5.5328 5.7382 5.7382 5.7906 5.7906 5.9096 5.9096 6.2888 6.2888 6.4726 6.4726 6.7057 6.7057 7.0848 7.0848 7.3915 7.3915 7.5051 7.5051 7.8282 7.8282 9.7511 9.7511 12.5229 12.5229 15.6568 15.6568 18.1969 18.1969 k = 0.0000 0.0000 0.0876 ( 3211 PWs) bands (ev): -7.0012 -7.0012 -5.7704 -5.7704 3.3565 3.3565 4.1970 4.1970 4.7221 4.7221 5.0661 5.0661 5.2712 5.2712 5.5325 5.5325 5.7431 5.7431 5.7792 5.7792 5.9119 5.9119 6.2674 6.2674 6.4899 6.4899 6.7316 6.7316 7.1429 7.1429 7.3802 7.3802 7.5041 7.5041 7.8275 7.8275 9.7998 9.7998 12.5532 12.5532 15.6640 15.6640 18.1487 18.1487 k = 0.0000 0.0000 0.1001 ( 3209 PWs) bands (ev): -6.9959 -6.9959 -5.7745 -5.7745 3.3477 3.3477 4.1972 4.1972 4.7115 4.7115 5.0104 5.0104 5.2714 5.2714 5.5324 5.5324 5.7473 5.7473 5.7671 5.7671 5.9163 5.9163 6.2479 6.2479 6.5093 6.5093 6.7579 6.7579 7.1979 7.1979 7.3685 7.3685 7.5043 7.5043 7.8266 7.8266 9.8572 9.8572 12.5873 12.5873 15.6721 15.6721 18.0889 18.0889 k = 0.0000 0.0000 0.1126 ( 3209 PWs) bands (ev): -6.9900 -6.9900 -5.7791 -5.7791 3.3386 3.3386 4.1973 4.1973 4.6951 4.6951 4.9564 4.9564 5.2720 5.2720 5.5325 5.5325 5.7430 5.7430 5.7627 5.7627 5.9227 5.9227 6.2303 6.2303 6.5305 6.5305 6.7846 6.7846 7.2452 7.2452 7.3591 7.3591 7.5060 7.5060 7.8254 7.8254 9.9239 9.9239 12.6249 12.6249 15.6809 15.6809 18.0073 18.0073 k = 0.0000 0.0000 0.1251 ( 3213 PWs) bands (ev): -6.9836 -6.9836 -5.7842 -5.7842 3.3294 3.3294 4.1973 4.1973 4.6698 4.6698 4.9088 4.9088 5.2723 5.2723 5.5331 5.5331 5.7281 5.7281 5.7685 5.7685 5.9308 5.9308 6.2146 6.2146 6.5533 6.5533 6.8113 6.8113 7.2750 7.2750 7.3599 7.3599 7.5102 7.5102 7.8241 7.8241 10.0000 10.0000 12.6655 12.6655 15.6904 15.6904 17.8915 17.8915 k = 0.0000 0.0000 0.1376 ( 3214 PWs) bands (ev): -6.9767 -6.9767 -5.7896 -5.7896 3.3204 3.3204 4.1974 4.1974 4.6326 4.6326 4.8718 4.8718 5.2720 5.2720 5.5342 5.5342 5.7108 5.7108 5.7765 5.7765 5.9401 5.9401 6.2006 6.2006 6.5773 6.5773 6.8376 6.8376 7.2785 7.2785 7.3783 7.3783 7.5180 7.5180 7.8225 7.8225 10.0856 10.0856 12.7088 12.7088 15.7005 15.7005 17.7449 17.7449 k = 0.0000 0.0000 0.1501 ( 3212 PWs) bands (ev): -6.9694 -6.9694 -5.7953 -5.7953 3.3118 3.3118 4.1974 4.1974 4.5835 4.5835 4.8463 4.8463 5.2710 5.2710 5.5359 5.5359 5.6930 5.6930 5.7855 5.7855 5.9502 5.9502 6.1883 6.1883 6.6024 6.6024 6.8634 6.8634 7.2660 7.2660 7.4022 7.4022 7.5307 7.5307 7.8208 7.8208 10.1808 10.1808 12.7544 12.7544 15.7110 15.7110 17.5778 17.5778 k = 0.0000 0.0000 0.1627 ( 3207 PWs) bands (ev): -6.9618 -6.9618 -5.8014 -5.8014 3.3039 3.3039 4.1974 4.1974 4.5256 4.5256 4.8300 4.8300 5.2691 5.2691 5.5380 5.5380 5.6754 5.6754 5.7950 5.7950 5.9609 5.9609 6.1778 6.1778 6.6284 6.6284 6.8881 6.8881 7.2476 7.2476 7.4216 7.4216 7.5485 7.5485 7.8190 7.8190 10.2854 10.2854 12.8018 12.8018 15.7218 15.7218 17.3968 17.3968 k = 0.0000 0.0000 0.1752 ( 3203 PWs) bands (ev): -6.9539 -6.9539 -5.8077 -5.8077 3.2969 3.2969 4.1972 4.1972 4.4624 4.4624 4.8199 4.8199 5.2664 5.2664 5.5403 5.5403 5.6584 5.6584 5.8048 5.8048 5.9718 5.9718 6.1689 6.1689 6.6549 6.6549 6.9117 6.9117 7.2266 7.2266 7.4349 7.4349 7.5696 7.5696 7.8170 7.8170 10.3989 10.3989 12.8507 12.8507 15.7328 15.7328 17.2056 17.2056 k = 0.0000 0.0000 0.1877 ( 3201 PWs) bands (ev): -6.9458 -6.9458 -5.8142 -5.8142 3.2910 3.2910 4.1967 4.1967 4.3969 4.3969 4.8137 4.8137 5.2628 5.2628 5.5422 5.5422 5.6427 5.6427 5.8148 5.8148 5.9823 5.9823 6.1619 6.1619 6.6818 6.6818 6.9336 6.9336 7.2046 7.2046 7.4438 7.4438 7.5913 7.5913 7.8150 7.8150 10.5208 10.5208 12.9007 12.9007 15.7437 15.7437 17.0070 17.0070 k = 0.0000 0.0000 0.2002 ( 3199 PWs) bands (ev): -6.9376 -6.9376 -5.8208 -5.8208 3.2863 3.2863 4.1955 4.1955 4.3313 4.3313 4.8100 4.8100 5.2587 5.2587 5.5431 5.5431 5.6291 5.6291 5.8249 5.8249 5.9921 5.9921 6.1569 6.1569 6.7087 6.7087 6.9536 6.9536 7.1822 7.1822 7.4503 7.4503 7.6118 7.6118 7.8128 7.8128 10.6507 10.6507 12.9511 12.9511 15.7544 15.7544 16.8031 16.8031 k = 0.0000 0.0000 0.2127 ( 3195 PWs) bands (ev): -6.9293 -6.9293 -5.8274 -5.8274 3.2832 3.2832 4.1917 4.1917 4.2688 4.2688 4.8079 4.8079 5.2540 5.2540 5.5420 5.5420 5.6186 5.6186 5.8350 5.8350 6.0006 6.0006 6.1541 6.1541 6.7355 6.7355 6.9711 6.9711 7.1602 7.1602 7.4554 7.4554 7.6302 7.6302 7.8105 7.8105 10.7875 10.7875 13.0019 13.0019 15.7644 15.7644 16.5958 16.5958 k = 0.0000 0.0000 0.2252 ( 3193 PWs) bands (ev): -6.9212 -6.9212 -5.8341 -5.8341 3.2817 3.2817 4.1732 4.1732 4.2222 4.2222 4.8069 4.8069 5.2489 5.2489 5.5382 5.5382 5.6120 5.6120 5.8451 5.8451 6.0074 6.0074 6.1539 6.1539 6.7617 6.7617 6.9856 6.9856 7.1395 7.1395 7.4598 7.4598 7.6461 7.6461 7.8080 7.8080 10.9306 10.9306 13.0524 13.0524 15.7730 15.7730 16.3871 16.3871 k = 0.0000 0.0000 0.2377 ( 3189 PWs) bands (ev): -6.9132 -6.9132 -5.8406 -5.8406 3.2819 3.2819 4.1235 4.1235 4.2086 4.2086 4.8066 4.8066 5.2437 5.2437 5.5314 5.5314 5.6094 5.6094 5.8552 5.8552 6.0122 6.0122 6.1562 6.1562 6.7871 6.7871 6.9960 6.9960 7.1214 7.1214 7.4638 7.4638 7.6595 7.6595 7.8052 7.8052 11.0788 11.0788 13.1025 13.1025 15.7776 15.7776 16.1808 16.1808 k = 0.0000 0.0000 0.2502 ( 3190 PWs) bands (ev): -6.9054 -6.9054 -5.8469 -5.8469 3.2839 3.2839 4.0654 4.0654 4.2057 4.2057 4.8068 4.8068 5.2383 5.2383 5.5227 5.5227 5.6099 5.6099 5.8650 5.8650 6.0149 6.0149 6.1610 6.1610 6.8114 6.8114 7.0007 7.0007 7.1078 7.1078 7.4677 7.4677 7.6709 7.6709 7.8021 7.8021 11.2310 11.2310 13.1519 13.1519 15.7670 15.7670 15.9891 15.9891 k = 0.0000 0.0000 0.2628 ( 3190 PWs) bands (ev): -6.8980 -6.8980 -5.8530 -5.8530 3.2878 3.2878 4.0082 4.0082 4.2046 4.2046 4.8074 4.8074 5.2329 5.2329 5.5129 5.5129 5.6123 5.6123 5.8746 5.8746 6.0155 6.0155 6.1678 6.1678 6.8343 6.8343 6.9984 6.9984 7.1004 7.1004 7.4713 7.4713 7.6807 7.6807 7.7985 7.7985 11.3858 11.3858 13.2006 13.2006 15.6802 15.6802 15.8741 15.8741 k = 0.0000 0.0000 0.2753 ( 3187 PWs) bands (ev): -6.8911 -6.8911 -5.8587 -5.8587 3.2934 3.2934 3.9534 3.9534 4.2043 4.2043 4.8082 4.8082 5.2278 5.2278 5.5031 5.5031 5.6158 5.6158 5.8839 5.8839 6.0145 6.0145 6.1761 6.1761 6.8555 6.8555 6.9898 6.9898 7.0988 7.0988 7.4747 7.4747 7.6891 7.6891 7.7945 7.7945 11.5414 11.5414 13.2485 13.2485 15.5006 15.5006 15.8536 15.8536 k = 0.0000 0.0000 0.2878 ( 3181 PWs) bands (ev): -6.8847 -6.8847 -5.8640 -5.8640 3.3008 3.3008 3.9020 3.9020 4.2041 4.2041 4.8091 4.8091 5.2229 5.2229 5.4938 5.4938 5.6197 5.6197 5.8928 5.8928 6.0122 6.0122 6.1854 6.1854 6.8746 6.8746 6.9776 6.9776 7.1013 7.1013 7.4779 7.4779 7.6966 7.6966 7.7900 7.7900 11.6957 11.6957 13.2959 13.2959 15.3025 15.3025 15.8549 15.8549 k = 0.0000 0.0000 0.3003 ( 3179 PWs) bands (ev): -6.8789 -6.8789 -5.8687 -5.8687 3.3096 3.3096 3.8544 3.8544 4.2041 4.2041 4.8101 4.8101 5.2185 5.2185 5.4853 5.4853 5.6236 5.6236 5.9012 5.9012 6.0091 6.0091 6.1948 6.1948 6.8909 6.8909 6.9643 6.9643 7.1055 7.1055 7.4807 7.4807 7.7035 7.7035 7.7851 7.7851 11.8459 11.8459 13.3434 13.3434 15.1050 15.1050 15.8603 15.8603 k = 0.0000 0.0000 0.3128 ( 3179 PWs) bands (ev): -6.8739 -6.8739 -5.8729 -5.8729 3.3194 3.3194 3.8113 3.8113 4.2041 4.2041 4.8110 4.8110 5.2147 5.2147 5.4779 5.4779 5.6272 5.6272 5.9090 5.9090 6.0054 6.0054 6.2039 6.2039 6.9035 6.9035 6.9526 6.9526 7.1103 7.1103 7.4830 7.4830 7.7099 7.7099 7.7798 7.7798 11.9884 11.9884 13.3917 13.3917 14.9139 14.9139 15.8665 15.8665 k = 0.0000 0.0000 0.3253 ( 3180 PWs) bands (ev): -6.8696 -6.8696 -5.8764 -5.8764 3.3298 3.3298 3.7735 3.7735 4.2042 4.2042 4.8118 4.8118 5.2113 5.2113 5.4716 5.4716 5.6304 5.6304 5.9161 5.9161 6.0014 6.0014 6.2121 6.2121 6.9104 6.9104 6.9453 6.9453 7.1148 7.1148 7.4850 7.4850 7.7161 7.7161 7.7742 7.7742 12.1183 12.1183 13.4416 13.4416 14.7338 14.7338 15.8724 15.8724 k = 0.0000 0.0000 0.3378 ( 3180 PWs) bands (ev): -6.8663 -6.8663 -5.8792 -5.8792 3.3397 3.3397 3.7421 3.7421 4.2042 4.2042 4.8125 4.8125 5.2087 5.2087 5.4667 5.4667 5.6330 5.6330 5.9222 5.9222 5.9977 5.9977 6.2190 6.2190 6.9101 6.9101 6.9448 6.9448 7.1186 7.1186 7.4864 7.4864 7.7221 7.7221 7.7685 7.7685 12.2300 12.2300 13.4931 13.4931 14.5706 14.5706 15.8774 15.8774 k = 0.0000 0.0000 0.3503 ( 3184 PWs) bands (ev): -6.8638 -6.8638 -5.8813 -5.8813 3.3483 3.3483 3.7181 3.7181 4.2042 4.2042 4.8129 4.8129 5.2068 5.2068 5.4631 5.4631 5.6350 5.6350 5.9270 5.9270 5.9945 5.9945 6.2242 6.2242 6.9062 6.9062 6.9478 6.9478 7.1215 7.1215 7.4874 7.4874 7.7275 7.7275 7.7631 7.7631 12.3166 12.3166 13.5435 13.5435 14.4336 14.4336 15.8812 15.8812 k = 0.0000 0.0000 0.3628 ( 3184 PWs) bands (ev): -6.8623 -6.8623 -5.8825 -5.8825 3.3541 3.3541 3.7031 3.7031 4.2042 4.2042 4.8133 4.8133 5.2056 5.2056 5.4610 5.4610 5.6361 5.6361 5.9302 5.9302 5.9922 5.9922 6.2275 6.2275 6.9027 6.9027 6.9506 6.9506 7.1233 7.1233 7.4880 7.4880 7.7319 7.7319 7.7588 7.7588 12.3718 12.3718 13.5844 13.5844 14.3377 14.3377 15.8835 15.8835 k = 0.0000 0.0000 0.3754 ( 3182 PWs) bands (ev): -6.8618 -6.8618 -5.8829 -5.8829 3.3562 3.3562 3.6979 3.6979 4.2043 4.2043 4.8134 4.8134 5.2053 5.2053 5.4603 5.4603 5.6365 5.6365 5.9313 5.9313 5.9914 5.9914 6.2286 6.2286 6.9015 6.9015 6.9516 6.9516 7.1240 7.1240 7.4882 7.4882 7.7338 7.7338 7.7570 7.7570 12.3907 12.3907 13.6009 13.6009 14.3023 14.3023 15.8843 15.8843 k = 0.0000 0.0000 0.3754 ( 3182 PWs) bands (ev): -6.8618 -6.8618 -5.8829 -5.8829 3.3562 3.3562 3.6979 3.6979 4.2043 4.2043 4.8134 4.8134 5.2053 5.2053 5.4603 5.4603 5.6365 5.6365 5.9313 5.9313 5.9914 5.9914 6.2286 6.2286 6.9015 6.9015 6.9516 6.9516 7.1240 7.1240 7.4882 7.4882 7.7338 7.7338 7.7570 7.7570 12.3907 12.3907 13.6009 13.6009 14.3023 14.3023 15.8843 15.8843 k = 0.0000 0.0126 0.3754 ( 3182 PWs) bands (ev): -6.8612 -6.8612 -5.8828 -5.8828 3.3568 3.3568 3.6959 3.6959 4.2039 4.2039 4.8125 4.8125 5.2052 5.2052 5.4582 5.4582 5.6370 5.6370 5.9249 5.9249 5.9956 5.9956 6.2286 6.2286 6.8741 6.8741 6.9783 6.9783 7.1294 7.1294 7.4874 7.4874 7.6534 7.6534 7.8401 7.8401 12.3892 12.3892 13.6032 13.6032 14.3048 14.3048 15.8871 15.8871 k = 0.0000 0.0252 0.3754 ( 3186 PWs) bands (ev): -6.8592 -6.8592 -5.8824 -5.8824 3.3584 3.3584 3.6899 3.6899 4.2027 4.2027 4.8098 4.8098 5.2047 5.2047 5.4522 5.4522 5.6386 5.6386 5.9095 5.9095 6.0044 6.0044 6.2287 6.2287 6.8313 6.8313 7.0188 7.0188 7.1453 7.1453 7.4788 7.4788 7.5748 7.5748 7.9340 7.9340 12.3844 12.3844 13.6100 13.6100 14.3123 14.3123 15.8953 15.8953 k = 0.0000 0.0379 0.3754 ( 3182 PWs) bands (ev): -6.8559 -6.8559 -5.8817 -5.8817 3.3611 3.3611 3.6799 3.6799 4.2007 4.2007 4.8056 4.8056 5.2037 5.2037 5.4423 5.4423 5.6410 5.6410 5.8903 5.8903 6.0135 6.0135 6.2287 6.2287 6.7874 6.7874 7.0571 7.0571 7.1709 7.1709 7.4353 7.4353 7.5390 7.5390 8.0271 8.0271 12.3765 12.3765 13.6213 13.6213 14.3249 14.3249 15.9090 15.9090 k = 0.0000 0.0505 0.3754 ( 3186 PWs) bands (ev): -6.8513 -6.8513 -5.8807 -5.8807 3.3648 3.3648 3.6661 3.6661 4.1980 4.1980 4.7999 4.7999 5.2014 5.2014 5.4288 5.4288 5.6441 5.6441 5.8699 5.8699 6.0209 6.0209 6.2284 6.2284 6.7441 6.7441 7.0862 7.0862 7.2038 7.2038 7.3704 7.3704 7.5401 7.5401 8.1186 8.1186 12.3653 12.3653 13.6368 13.6368 14.3422 14.3422 15.9283 15.9283 k = 0.0000 0.0631 0.3754 ( 3186 PWs) bands (ev): -6.8454 -6.8454 -5.8795 -5.8795 3.3696 3.3696 3.6484 3.6484 4.1944 4.1944 4.7931 4.7931 5.1971 5.1971 5.4120 5.4120 5.6477 5.6477 5.8499 5.8499 6.0262 6.0262 6.2278 6.2278 6.7022 6.7022 7.0909 7.0909 7.2398 7.2398 7.3288 7.3288 7.5525 7.5525 8.2079 8.2079 12.3511 12.3511 13.6565 13.6565 14.3642 14.3642 15.9533 15.9533 k = 0.0000 0.0757 0.3754 ( 3188 PWs) bands (ev): -6.8382 -6.8382 -5.8780 -5.8780 3.3754 3.3754 3.6271 3.6271 4.1901 4.1901 4.7854 4.7854 5.1899 5.1899 5.3926 5.3926 5.6515 5.6515 5.8314 5.8314 6.0293 6.0293 6.2265 6.2265 6.6619 6.6619 7.0544 7.0544 7.2758 7.2758 7.3360 7.3360 7.5702 7.5702 8.2945 8.2945 12.3336 12.3336 13.6799 13.6799 14.3907 14.3907 15.9840 15.9840 k = 0.0000 0.0884 0.3754 ( 3194 PWs) bands (ev): -6.8297 -6.8297 -5.8764 -5.8764 3.3821 3.3821 3.6022 3.6022 4.1849 4.1849 4.7771 4.7771 5.1784 5.1784 5.3712 5.3712 5.6554 5.6554 5.8148 5.8148 6.0302 6.0302 6.2244 6.2244 6.6236 6.6236 6.9892 6.9892 7.3165 7.3165 7.3758 7.3758 7.5921 7.5921 8.3782 8.3782 12.3130 12.3130 13.7069 13.7069 14.4215 14.4215 16.0203 16.0203 k = 0.0000 0.1010 0.3754 ( 3194 PWs) bands (ev): -6.8200 -6.8200 -5.8745 -5.8745 3.3898 3.3898 3.5741 3.5741 4.1790 4.1790 4.7686 4.7686 5.1617 5.1617 5.3487 5.3487 5.6594 5.6594 5.8004 5.8004 6.0291 6.0291 6.2215 6.2215 6.5875 6.5875 6.9151 6.9151 7.3630 7.3630 7.4276 7.4276 7.6177 7.6177 8.4586 8.4586 12.2893 12.2893 13.7372 13.7372 14.4562 14.4562 16.0622 16.0622 k = 0.0000 0.1136 0.3754 ( 3196 PWs) bands (ev): -6.8091 -6.8091 -5.8726 -5.8726 3.3982 3.3982 3.5430 3.5430 4.1724 4.1724 4.7600 4.7600 5.1390 5.1390 5.3253 5.3253 5.6632 5.6632 5.7883 5.7883 6.0262 6.0262 6.2176 6.2176 6.5538 6.5538 6.8412 6.8412 7.4127 7.4127 7.4852 7.4852 7.6470 7.6470 8.5357 8.5357 12.2626 12.2626 13.7703 13.7703 14.4947 14.4947 16.1095 16.1095 k = 0.0000 0.1262 0.3754 ( 3197 PWs) bands (ev): -6.7969 -6.7969 -5.8705 -5.8705 3.4068 3.4068 3.5097 3.5097 4.1651 4.1651 4.7514 4.7514 5.1104 5.1104 5.3007 5.3007 5.6668 5.6668 5.7784 5.7784 6.0218 6.0218 6.2127 6.2127 6.5225 6.5225 6.7718 6.7718 7.4636 7.4636 7.5463 7.5463 7.6802 7.6802 8.6092 8.6092 12.2328 12.2328 13.8058 13.8058 14.5366 14.5366 16.1616 16.1616 k = 0.0000 0.1389 0.3754 ( 3195 PWs) bands (ev): -6.7835 -6.7835 -5.8683 -5.8683 3.4140 3.4140 3.4761 3.4761 4.1572 4.1572 4.7430 4.7430 5.0764 5.0764 5.2738 5.2738 5.6702 5.6702 5.7704 5.7704 6.0160 6.0160 6.2069 6.2069 6.4940 6.4940 6.7090 6.7090 7.5148 7.5148 7.6092 7.6092 7.7179 7.7179 8.6791 8.6791 12.2000 12.2000 13.8432 13.8432 14.5816 14.5816 16.2176 16.2176 k = 0.0000 0.1515 0.3754 ( 3198 PWs) bands (ev): -6.7690 -6.7690 -5.8662 -5.8662 3.4095 3.4095 3.4527 3.4527 4.1488 4.1488 4.7347 4.7347 5.0380 5.0380 5.2428 5.2428 5.6733 5.6733 5.7643 5.7643 6.0093 6.0093 6.2001 6.2001 6.4684 6.4684 6.6544 6.6544 7.5655 7.5655 7.6712 7.6712 7.7619 7.7619 8.7451 8.7451 12.1644 12.1644 13.8822 13.8822 14.6296 14.6296 16.2760 16.2760 k = 0.0000 0.1641 0.3754 ( 3199 PWs) bands (ev): -6.7534 -6.7534 -5.8641 -5.8641 3.3790 3.3790 3.4540 3.4540 4.1398 4.1398 4.7267 4.7267 4.9963 4.9963 5.2065 5.2065 5.6759 5.6759 5.7599 5.7599 6.0020 6.0020 6.1926 6.1926 6.4460 6.4460 6.6085 6.6085 7.6158 7.6158 7.7292 7.7292 7.8146 7.8146 8.8074 8.8074 12.1261 12.1261 13.9222 13.9222 14.6801 14.6801 16.3338 16.3338 k = 0.0000 0.1767 0.3754 ( 3193 PWs) bands (ev): -6.7367 -6.7367 -5.8620 -5.8620 3.3383 3.3383 3.4648 3.4648 4.1305 4.1305 4.7188 4.7188 4.9523 4.9523 5.1635 5.1635 5.6780 5.6780 5.7573 5.7573 5.9947 5.9947 6.1847 6.1847 6.4271 6.4271 6.5713 6.5713 7.6654 7.6654 7.7815 7.7815 7.8768 7.8768 8.8659 8.8659 12.0852 12.0852 13.9626 13.9626 14.7330 14.7330 16.3733 16.3733 k = 0.0000 0.1893 0.3754 ( 3196 PWs) bands (ev): -6.7189 -6.7189 -5.8601 -5.8601 3.2944 3.2944 3.4781 3.4781 4.1209 4.1209 4.7109 4.7109 4.9068 4.9068 5.1134 5.1134 5.6795 5.6795 5.7567 5.7567 5.9877 5.9877 6.1766 6.1766 6.4119 6.4119 6.5420 6.5420 7.7142 7.7142 7.8299 7.8299 7.9460 7.9460 8.9206 8.9206 12.0419 12.0419 14.0028 14.0028 14.7879 14.7879 16.2932 16.2932 k = 0.0000 0.2020 0.3754 ( 3196 PWs) bands (ev): -6.7001 -6.7001 -5.8584 -5.8584 3.2490 3.2490 3.4928 3.4928 4.1111 4.1111 4.7028 4.7028 4.8604 4.8604 5.0563 5.0563 5.6804 5.6804 5.7579 5.7579 5.9815 5.9815 6.1690 6.1690 6.4006 6.4006 6.5194 6.5194 7.7622 7.7622 7.8768 7.8768 8.0194 8.0194 8.9715 8.9715 11.9965 11.9965 14.0422 14.0422 14.8447 14.8447 16.1975 16.1975 k = 0.0000 0.2146 0.3754 ( 3193 PWs) bands (ev): -6.6803 -6.6803 -5.8569 -5.8569 3.2027 3.2027 3.5084 3.5084 4.1011 4.1011 4.6941 4.6941 4.8136 4.8136 4.9929 4.9929 5.6808 5.6808 5.7609 5.7609 5.9762 5.9762 6.1621 6.1621 6.3931 6.3931 6.5027 6.5027 7.8093 7.8093 7.9235 7.9235 8.0950 8.0950 9.0187 9.0187 11.9491 11.9491 14.0802 14.0802 14.9030 14.9030 16.1015 16.1015 k = 0.0000 0.2272 0.3754 ( 3197 PWs) bands (ev): -6.6597 -6.6597 -5.8558 -5.8558 3.1560 3.1560 3.5248 3.5248 4.0912 4.0912 4.6843 4.6843 4.7669 4.7669 4.9246 4.9246 5.6806 5.6806 5.7654 5.7654 5.9719 5.9719 6.1563 6.1563 6.3891 6.3891 6.4908 6.4908 7.8553 7.8553 7.9708 7.9708 8.1715 8.1715 9.0623 9.0623 11.9000 11.9000 14.1160 14.1160 14.9624 14.9624 16.0066 16.0066 k = 0.0000 0.2398 0.3754 ( 3197 PWs) bands (ev): -6.6381 -6.6381 -5.8550 -5.8550 3.1094 3.1094 3.5419 3.5419 4.0814 4.0814 4.6715 4.6715 4.7210 4.7210 4.8537 4.8537 5.6802 5.6802 5.7708 5.7708 5.9686 5.9686 6.1518 6.1518 6.3883 6.3883 6.4830 6.4830 7.9002 7.9002 8.0191 8.0191 8.2482 8.2482 9.1024 9.1024 11.8496 11.8496 14.1488 14.1488 15.0224 15.0224 15.9136 15.9136 k = 0.0000 0.2525 0.3754 ( 3202 PWs) bands (ev): -6.6157 -6.6157 -5.8547 -5.8547 3.0632 3.0632 3.5595 3.5595 4.0717 4.0717 4.6504 4.6504 4.6780 4.6780 4.7849 4.7849 5.6794 5.6794 5.7768 5.7768 5.9664 5.9664 6.1486 6.1486 6.3902 6.3902 6.4785 6.4785 7.9437 7.9437 8.0684 8.0684 8.3245 8.3245 9.1391 9.1391 11.7980 11.7980 14.1778 14.1778 15.0823 15.0823 15.8233 15.8233 k = 0.0000 0.2651 0.3754 ( 3201 PWs) bands (ev): -6.5926 -6.5926 -5.8549 -5.8549 3.0178 3.0178 3.5775 3.5775 4.0622 4.0622 4.6119 4.6119 4.6374 4.6374 4.7291 4.7291 5.6784 5.6784 5.7829 5.7829 5.9654 5.9654 6.1467 6.1467 6.3947 6.3947 6.4771 6.4771 7.9858 7.9858 8.1188 8.1188 8.3999 8.3999 9.1725 9.1725 11.7457 11.7457 14.2022 14.2022 15.1410 15.1410 15.7368 15.7368 k = 0.0000 0.2777 0.3754 ( 3205 PWs) bands (ev): -6.5687 -6.5687 -5.8557 -5.8557 2.9735 2.9735 3.5959 3.5959 4.0531 4.0531 4.5559 4.5559 4.5900 4.5900 4.6966 4.6966 5.6773 5.6773 5.7888 5.7888 5.9655 5.9655 6.1460 6.1460 6.4014 6.4014 6.4783 6.4783 8.0266 8.0266 8.1701 8.1701 8.4740 8.4740 9.2027 9.2027 11.6930 11.6930 14.2210 14.2210 15.1966 15.1966 15.6552 15.6552 k = 0.0000 0.2903 0.3754 ( 3208 PWs) bands (ev): -6.5442 -6.5442 -5.8571 -5.8571 2.9307 2.9307 3.6143 3.6143 4.0442 4.0442 4.4845 4.4845 4.5435 4.5435 4.6787 4.6787 5.6759 5.6759 5.7941 5.7941 5.9670 5.9670 6.1462 6.1462 6.4099 6.4099 6.4818 6.4818 8.0659 8.0659 8.2222 8.2222 8.5463 8.5463 9.2297 9.2297 11.6402 11.6402 14.2333 14.2333 15.2456 15.2456 15.5806 15.5806 k = 0.0000 0.3029 0.3754 ( 3210 PWs) bands (ev): -6.5191 -6.5191 -5.8592 -5.8592 2.8897 2.8897 3.6328 3.6328 4.0357 4.0357 4.4060 4.4060 4.5000 4.5000 4.6660 4.6660 5.6743 5.6743 5.7987 5.7987 5.9698 5.9698 6.1473 6.1473 6.4200 6.4200 6.4875 6.4875 8.1037 8.1037 8.2749 8.2749 8.6164 8.6164 9.2539 9.2539 11.5879 11.5879 14.2385 14.2385 15.2814 15.2814 15.5176 15.5176 k = 0.0000 0.3156 0.3754 ( 3208 PWs) bands (ev): -6.4935 -6.4935 -5.8621 -5.8621 2.8507 2.8507 3.6510 3.6510 4.0275 4.0275 4.3257 4.3257 4.4585 4.4585 4.6552 4.6552 5.6726 5.6726 5.8025 5.8025 5.9739 5.9739 6.1489 6.1489 6.4314 6.4314 6.4951 6.4951 8.1401 8.1401 8.3281 8.3281 8.6838 8.6838 9.2751 9.2751 11.5364 11.5364 14.2358 14.2358 15.2919 15.2919 15.4748 15.4748 k = 0.0000 0.3282 0.3754 ( 3213 PWs) bands (ev): -6.4674 -6.4674 -5.8658 -5.8658 2.8140 2.8140 3.6684 3.6684 4.0193 4.0193 4.2463 4.2463 4.4187 4.4187 4.6454 4.6454 5.6706 5.6706 5.8053 5.8053 5.9791 5.9791 6.1508 6.1508 6.4438 6.4438 6.5043 6.5043 8.1749 8.1749 8.3815 8.3815 8.7482 8.7482 9.2936 9.2936 11.4861 11.4861 14.2249 14.2249 15.2692 15.2692 15.4558 15.4558 k = 0.0000 0.3408 0.3754 ( 3211 PWs) bands (ev): -6.4409 -6.4409 -5.8704 -5.8704 2.7799 2.7799 3.6847 3.6847 4.0108 4.0108 4.1697 4.1697 4.3806 4.3806 4.6359 4.6359 5.6684 5.6684 5.8075 5.8075 5.9854 5.9854 6.1532 6.1532 6.4570 6.4570 6.5150 6.5150 8.2080 8.2080 8.4350 8.4350 8.8092 8.8092 9.3095 9.3095 11.4375 11.4375 14.2058 14.2058 15.2262 15.2262 15.4458 15.4458 k = 0.0000 0.3534 0.3754 ( 3214 PWs) bands (ev): -6.4141 -6.4141 -5.8759 -5.8759 2.7486 2.7486 3.6987 3.6987 4.0000 4.0000 4.0995 4.0995 4.3441 4.3441 4.6267 4.6267 5.6660 5.6660 5.8090 5.8090 5.9924 5.9924 6.1556 6.1556 6.4708 6.4708 6.5269 6.5269 8.2395 8.2395 8.4883 8.4883 8.8662 8.8662 9.3228 9.3228 11.3912 11.3912 14.1788 14.1788 15.1773 15.1773 15.4312 15.4312 k = 0.0000 0.3661 0.3754 ( 3210 PWs) bands (ev): -6.3871 -6.3871 -5.8824 -5.8824 2.7202 2.7202 3.7086 3.7086 3.9797 3.9797 4.0451 4.0451 4.3095 4.3095 4.6178 4.6178 5.6634 5.6634 5.8101 5.8101 6.0001 6.0001 6.1582 6.1582 6.4850 6.4850 6.5399 6.5399 8.2691 8.2691 8.5411 8.5411 8.9190 8.9190 9.3337 9.3337 11.3476 11.3476 14.1448 14.1448 15.1295 15.1295 15.4091 15.4091 k = 0.0000 0.3787 0.3754 ( 3204 PWs) bands (ev): -6.3599 -6.3599 -5.8899 -5.8899 2.6951 2.6951 3.7108 3.7108 3.9416 3.9416 4.0187 4.0187 4.2769 4.2769 4.6093 4.6093 5.6607 5.6607 5.8110 5.8110 6.0080 6.0080 6.1608 6.1608 6.4994 6.4994 6.5536 6.5536 8.2967 8.2967 8.5933 8.5933 8.9672 8.9672 9.3422 9.3422 11.3073 11.3073 14.1046 14.1046 15.0854 15.0854 15.3807 15.3807 k = 0.0000 0.3913 0.3754 ( 3208 PWs) bands (ev): -6.3327 -6.3327 -5.8984 -5.8984 2.6733 2.6733 3.6991 3.6991 3.9042 3.9042 4.0078 4.0078 4.2463 4.2463 4.6011 4.6011 5.6578 5.6578 5.8115 5.8115 6.0159 6.0159 6.1635 6.1635 6.5136 6.5136 6.5676 6.5676 8.3221 8.3221 8.6446 8.6446 9.0103 9.0103 9.3483 9.3483 11.2708 11.2708 14.0594 14.0594 15.0465 15.0465 15.3475 15.3475 k = 0.0000 0.4039 0.3754 ( 3202 PWs) bands (ev): -6.3054 -6.3054 -5.9081 -5.9081 2.6550 2.6550 3.6690 3.6690 3.8833 3.8833 4.0014 4.0014 4.2181 4.2181 4.5934 4.5934 5.6549 5.6549 5.8119 5.8119 6.0239 6.0239 6.1662 6.1662 6.5277 6.5277 6.5819 6.5819 8.3453 8.3453 8.6947 8.6947 9.0482 9.0482 9.3522 9.3522 11.2386 11.2386 14.0106 14.0106 15.0134 15.0134 15.3099 15.3099 k = 0.0000 0.4166 0.3754 ( 3209 PWs) bands (ev): -6.2782 -6.2782 -5.9189 -5.9189 2.6403 2.6403 3.6240 3.6240 3.8781 3.8781 3.9963 3.9963 4.1925 4.1925 4.5864 4.5864 5.6519 5.6519 5.8121 5.8121 6.0316 6.0316 6.1689 6.1689 6.5414 6.5414 6.5960 6.5960 8.3658 8.3658 8.7433 8.7433 9.0803 9.0803 9.3538 9.3538 11.2114 11.2114 13.9591 13.9591 14.9864 14.9864 15.2683 15.2683 k = 0.0000 0.4292 0.3754 ( 3211 PWs) bands (ev): -6.2511 -6.2511 -5.9308 -5.9308 2.6293 2.6293 3.5716 3.5716 3.8819 3.8819 3.9916 3.9916 4.1699 4.1699 4.5802 4.5802 5.6489 5.6489 5.8124 5.8124 6.0390 6.0390 6.1717 6.1717 6.5546 6.5546 6.6098 6.6098 8.3836 8.3836 8.7902 8.7902 9.1066 9.1066 9.3533 9.3533 11.1898 11.1898 13.9063 13.9063 14.9654 14.9654 15.2231 15.2231 k = 0.0000 0.4418 0.3754 ( 3209 PWs) bands (ev): -6.2243 -6.2243 -5.9438 -5.9438 2.6221 2.6221 3.5172 3.5172 3.8900 3.8900 3.9866 3.9866 4.1508 4.1508 4.5750 4.5750 5.6458 5.6458 5.8126 5.8126 6.0461 6.0461 6.1746 6.1746 6.5670 6.5670 6.6231 6.6231 8.3985 8.3985 8.8350 8.8350 9.1270 9.1270 9.3505 9.3505 11.1741 11.1741 13.8530 13.8530 14.9492 14.9492 15.1753 15.1753 k = 0.0000 0.4544 0.3754 ( 3211 PWs) bands (ev): -6.1978 -6.1978 -5.9580 -5.9580 2.6187 2.6187 3.4633 3.4633 3.8995 3.8995 3.9807 3.9807 4.1355 4.1355 4.5710 4.5710 5.6428 5.6428 5.8129 5.8129 6.0528 6.0528 6.1776 6.1776 6.5786 6.5786 6.6357 6.6357 8.4102 8.4102 8.8774 8.8774 9.1413 9.1413 9.3456 9.3456 11.1649 11.1649 13.8001 13.8001 14.9350 14.9350 15.1281 15.1281 k = 0.0000 0.4670 0.3754 ( 3209 PWs) bands (ev): -6.1717 -6.1717 -5.9733 -5.9733 2.6192 2.6192 3.4115 3.4115 3.9091 3.9091 3.9735 3.9735 4.1246 4.1246 4.5683 4.5683 5.6397 5.6397 5.8133 5.8133 6.0591 6.0591 6.1808 6.1808 6.5892 6.5892 6.6473 6.6473 8.4187 8.4187 8.9170 8.9170 9.1498 9.1498 9.3385 9.3385 11.1625 11.1625 13.7483 13.7483 14.9160 14.9160 15.0885 15.0885 k = 0.0000 0.4797 0.3754 ( 3204 PWs) bands (ev): -6.1462 -6.1462 -5.9896 -5.9896 2.6236 2.6236 3.3625 3.3625 3.9182 3.9182 3.9649 3.9649 4.1181 4.1181 4.5671 4.5671 5.6367 5.6367 5.8137 5.8137 6.0649 6.0649 6.1842 6.1842 6.5985 6.5985 6.6577 6.6577 8.4238 8.4238 8.9533 8.9533 9.1525 9.1525 9.3294 9.3294 11.1674 11.1674 13.6984 13.6984 14.8820 14.8820 15.0670 15.0670 k = 0.0000 0.4923 0.3754 ( 3202 PWs) bands (ev): -6.1214 -6.1214 -6.0069 -6.0069 2.6319 2.6319 3.3168 3.3168 3.9261 3.9261 3.9553 3.9553 4.1159 4.1159 4.5676 4.5676 5.6338 5.6338 5.8142 5.8142 6.0702 6.0702 6.1876 6.1876 6.6065 6.6065 6.6671 6.6671 8.4255 8.4255 8.9855 8.9855 9.1501 9.1501 9.3182 9.3182 11.1796 11.1796 13.6507 13.6507 14.8291 14.8291 15.0681 15.0681 k = 0.0000 0.4923 0.3754 ( 3202 PWs) bands (ev): -6.1214 -6.1214 -6.0069 -6.0069 2.6319 2.6319 3.3168 3.3168 3.9261 3.9261 3.9553 3.9553 4.1159 4.1159 4.5676 4.5676 5.6338 5.6338 5.8142 5.8142 6.0702 6.0702 6.1876 6.1876 6.6065 6.6065 6.6671 6.6671 8.4255 8.4255 8.9855 8.9855 9.1501 9.1501 9.3182 9.3182 11.1796 11.1796 13.6507 13.6507 14.8291 14.8291 15.0681 15.0681 k = 0.0000 0.4975 0.3649 ( 3204 PWs) bands (ev): -6.1133 -6.1133 -6.0102 -6.0102 2.6410 2.6410 3.2747 3.2747 3.9107 3.9107 3.9460 3.9460 4.1159 4.1159 4.5728 4.5728 5.6475 5.6475 5.8314 5.8314 6.0735 6.0735 6.1873 6.1873 6.6073 6.6073 6.6699 6.6699 8.4597 8.4597 8.9962 8.9962 9.1495 9.1495 9.2995 9.2995 11.1854 11.1854 13.6220 13.6220 14.7956 14.7956 15.0765 15.0765 k = 0.0000 0.5027 0.3545 ( 3203 PWs) bands (ev): -6.1061 -6.1061 -6.0131 -6.0131 2.6525 2.6525 3.2328 3.2328 3.8972 3.8972 3.9378 3.9378 4.1159 4.1159 4.5772 4.5772 5.6601 5.6601 5.8484 5.8484 6.0765 6.0765 6.1869 6.1869 6.6077 6.6077 6.6726 6.6726 8.4955 8.4955 9.0047 9.0047 9.1482 9.1482 9.2757 9.2757 11.1939 11.1939 13.5969 13.5969 14.7626 14.7626 15.0880 15.0880 k = 0.0000 0.5079 0.3440 ( 3206 PWs) bands (ev): -6.0999 -6.0999 -6.0155 -6.0155 2.6661 2.6661 3.1915 3.1915 3.8854 3.8854 3.9306 3.9306 4.1158 4.1158 4.5809 4.5809 5.6714 5.6714 5.8649 5.8649 6.0792 6.0792 6.1864 6.1864 6.6079 6.6079 6.6753 6.6753 8.5327 8.5327 9.0107 9.0107 9.1459 9.1459 9.2486 9.2486 11.2041 11.2041 13.5755 13.5755 14.7311 14.7311 15.1015 15.1015 k = 0.0000 0.5131 0.3336 ( 3206 PWs) bands (ev): -6.0947 -6.0947 -6.0174 -6.0174 2.6815 2.6815 3.1514 3.1514 3.8754 3.8754 3.9244 3.9244 4.1157 4.1157 4.5840 4.5840 5.6814 5.6814 5.8803 5.8803 6.0816 6.0816 6.1859 6.1859 6.6078 6.6078 6.6779 6.6779 8.5711 8.5711 9.0133 9.0133 9.1420 9.1420 9.2210 9.2210 11.2150 11.2150 13.5576 13.5576 14.7017 14.7017 15.1162 15.1162 k = 0.0000 0.5183 0.3231 ( 3202 PWs) bands (ev): -6.0905 -6.0905 -6.0188 -6.0188 2.6984 2.6984 3.1133 3.1133 3.8671 3.8671 3.9192 3.9192 4.1155 4.1155 4.5865 4.5865 5.6900 5.6900 5.8943 5.8943 6.0836 6.0836 6.1852 6.1852 6.6077 6.6077 6.6802 6.6802 8.6105 8.6105 9.0111 9.0111 9.1356 9.1356 9.1967 9.1967 11.2258 11.2258 13.5431 13.5431 14.6754 14.6754 15.1310 15.1310 k = 0.0000 0.5235 0.3126 ( 3199 PWs) bands (ev): -6.0871 -6.0871 -6.0198 -6.0198 2.7160 2.7160 3.0781 3.0781 3.8605 3.8605 3.9150 3.9150 4.1154 4.1154 4.5885 4.5885 5.6971 5.6971 5.9063 5.9063 6.0854 6.0854 6.1845 6.1845 6.6074 6.6074 6.6820 6.6820 8.6502 8.6502 9.0019 9.0019 9.1262 9.1262 9.1796 9.1796 11.2357 11.2357 13.5318 13.5318 14.6527 14.6527 15.1451 15.1451 k = 0.0000 0.5287 0.3022 ( 3203 PWs) bands (ev): -6.0847 -6.0847 -6.0205 -6.0205 2.7333 2.7333 3.0469 3.0469 3.8554 3.8554 3.9117 3.9117 4.1153 4.1153 4.5900 4.5900 5.7026 5.7026 5.9161 5.9161 6.0867 6.0867 6.1838 6.1838 6.6072 6.6072 6.6836 6.6836 8.6891 8.6891 8.9847 8.9847 9.1163 9.1163 9.1700 9.1700 11.2440 11.2440 13.5233 13.5233 14.6343 14.6343 15.1573 15.1573 k = 0.0000 0.5339 0.2917 ( 3204 PWs) bands (ev): -6.0830 -6.0830 -6.0209 -6.0209 2.7486 2.7486 3.0216 3.0216 3.8518 3.8518 3.9093 3.9093 4.1151 4.1151 4.5910 4.5910 5.7065 5.7065 5.9233 5.9233 6.0878 6.0878 6.1832 6.1832 6.6070 6.6070 6.6848 6.6848 8.7251 8.7251 8.9617 8.9617 9.1093 9.1093 9.1651 9.1651 11.2503 11.2503 13.5175 13.5175 14.6208 14.6208 15.1668 15.1668 k = 0.0000 0.5391 0.2813 ( 3203 PWs) bands (ev): -6.0820 -6.0820 -6.0211 -6.0211 2.7595 2.7595 3.0046 3.0046 3.8497 3.8497 3.9079 3.9079 4.1151 4.1151 4.5916 4.5916 5.7090 5.7090 5.9277 5.9277 6.0885 6.0885 6.1828 6.1828 6.6069 6.6069 6.6854 6.6854 8.7533 8.7533 8.9400 8.9400 9.1057 9.1057 9.1628 9.1628 11.2543 11.2543 13.5141 13.5141 14.6125 14.6125 15.1729 15.1729 k = 0.0000 0.5443 0.2708 ( 3198 PWs) bands (ev): -6.0816 -6.0816 -6.0211 -6.0211 2.7635 2.7635 2.9986 2.9986 3.8489 3.8489 3.9074 3.9074 4.1151 4.1151 4.5918 4.5918 5.7098 5.7098 5.9292 5.9292 6.0888 6.0888 6.1827 6.1827 6.6068 6.6068 6.6857 6.6857 8.7648 8.7648 8.9305 8.9305 9.1047 9.1047 9.1621 9.1621 11.2556 11.2556 13.5130 13.5130 14.6097 14.6097 15.1750 15.1750 k = 0.0000 0.5443 0.2708 ( 3198 PWs) bands (ev): -6.0816 -6.0816 -6.0211 -6.0211 2.7635 2.7635 2.9986 2.9986 3.8489 3.8489 3.9074 3.9074 4.1151 4.1151 4.5918 4.5918 5.7098 5.7098 5.9292 5.9292 6.0888 6.0888 6.1827 6.1827 6.6068 6.6068 6.6857 6.6857 8.7648 8.7648 8.9305 8.9305 9.1047 9.1047 9.1621 9.1621 11.2556 11.2556 13.5130 13.5130 14.6097 14.6097 15.1750 15.1750 k = 0.0125 0.5443 0.2708 ( 3202 PWs) bands (ev): -6.0815 -6.0815 -6.0210 -6.0210 2.7640 2.7640 2.9986 2.9986 3.8490 3.8490 3.9084 3.9084 4.1167 4.1167 4.5914 4.5914 5.7094 5.7094 5.9294 5.9294 6.0884 6.0884 6.1828 6.1828 6.6068 6.6068 6.6857 6.6857 8.7501 8.7501 8.9311 8.9311 9.1051 9.1051 9.1648 9.1648 11.2597 11.2597 13.5147 13.5147 14.6111 14.6111 15.1666 15.1666 k = 0.0250 0.5443 0.2708 ( 3204 PWs) bands (ev): -6.0811 -6.0811 -6.0208 -6.0208 2.7656 2.7656 2.9989 2.9989 3.8491 3.8491 3.9112 3.9112 4.1216 4.1216 4.5900 4.5900 5.7084 5.7084 5.9300 5.9300 6.0875 6.0875 6.1833 6.1833 6.6067 6.6067 6.6857 6.6857 8.7118 8.7118 8.9272 8.9272 9.1064 9.1064 9.1730 9.1730 11.2718 11.2718 13.5198 13.5198 14.6153 14.6153 15.1426 15.1426 k = 0.0375 0.5443 0.2708 ( 3200 PWs) bands (ev): -6.0805 -6.0805 -6.0204 -6.0204 2.7682 2.7682 2.9993 2.9993 3.8495 3.8495 3.9160 3.9160 4.1297 4.1297 4.5877 4.5877 5.7067 5.7067 5.9309 5.9309 6.0859 6.0859 6.1841 6.1841 6.6067 6.6067 6.6857 6.6857 8.6593 8.6593 8.9116 8.9116 9.1067 9.1067 9.1872 9.1872 11.2915 11.2915 13.5278 13.5278 14.6222 14.6222 15.1060 15.1060 k = 0.0500 0.5443 0.2708 ( 3198 PWs) bands (ev): -6.0796 -6.0796 -6.0198 -6.0198 2.7718 2.7718 2.9998 2.9998 3.8500 3.8500 3.9227 3.9227 4.1410 4.1410 4.5844 4.5844 5.7044 5.7044 5.9321 5.9321 6.0840 6.0840 6.1850 6.1850 6.6065 6.6065 6.6858 6.6858 8.5982 8.5982 8.8832 8.8832 9.1033 9.1033 9.2058 9.2058 11.3181 11.3181 13.5382 13.5382 14.6314 14.6314 15.0609 15.0609 k = 0.0625 0.5443 0.2708 ( 3190 PWs) bands (ev): -6.0784 -6.0784 -6.0190 -6.0190 2.7763 2.7763 3.0006 3.0006 3.8507 3.8507 3.9314 3.9314 4.1553 4.1553 4.5803 4.5803 5.7016 5.7016 5.9337 5.9337 6.0817 6.0817 6.1860 6.1860 6.6064 6.6064 6.6858 6.6858 8.5317 8.5317 8.8439 8.8439 9.0952 9.0952 9.2256 9.2256 11.3508 11.3508 13.5500 13.5500 14.6426 14.6426 15.0123 15.0123 k = 0.0750 0.5443 0.2708 ( 3188 PWs) bands (ev): -6.0770 -6.0770 -6.0181 -6.0181 2.7818 2.7818 3.0016 3.0016 3.8516 3.8516 3.9422 3.9422 4.1726 4.1726 4.5750 4.5750 5.6982 5.6982 5.9355 5.9355 6.0793 6.0793 6.1869 6.1869 6.6063 6.6063 6.6859 6.6859 8.4616 8.4616 8.7960 8.7960 9.0825 9.0825 9.2432 9.2432 11.3885 11.3885 13.5620 13.5620 14.6548 14.6548 14.9653 14.9653 k = 0.0875 0.5443 0.2708 ( 3188 PWs) bands (ev): -6.0754 -6.0754 -6.0170 -6.0170 2.7882 2.7882 3.0029 3.0029 3.8525 3.8525 3.9550 3.9550 4.1928 4.1928 4.5688 4.5688 5.6944 5.6944 5.9376 5.9376 6.0768 6.0768 6.1877 6.1877 6.6061 6.6061 6.6859 6.6859 8.3893 8.3893 8.7412 8.7412 9.0653 9.0653 9.2565 9.2565 11.4303 11.4303 13.5726 13.5726 14.6670 14.6670 14.9253 14.9253 k = 0.1000 0.5443 0.2708 ( 3188 PWs) bands (ev): -6.0735 -6.0735 -6.0158 -6.0158 2.7954 2.7954 3.0044 3.0044 3.8537 3.8537 3.9700 3.9700 4.2158 4.2158 4.5615 4.5615 5.6903 5.6903 5.9398 5.9398 6.0744 6.0744 6.1881 6.1881 6.6059 6.6059 6.6860 6.6860 8.3154 8.3154 8.6809 8.6809 9.0439 9.0439 9.2639 9.2639 11.4754 11.4754 13.5801 13.5801 14.6780 14.6780 14.8974 14.8974 k = 0.1125 0.5443 0.2708 ( 3190 PWs) bands (ev): -6.0714 -6.0714 -6.0145 -6.0145 2.8034 2.8034 3.0063 3.0063 3.8549 3.8549 3.9872 3.9872 4.2415 4.2415 4.5532 4.5532 5.6859 5.6859 5.9422 5.9422 6.0723 6.0723 6.1883 6.1883 6.6057 6.6057 6.6859 6.6859 8.2408 8.2408 8.6163 8.6163 9.0183 9.0183 9.2645 9.2645 11.5227 11.5227 13.5825 13.5825 14.6877 14.6877 14.8853 14.8853 k = 0.1250 0.5443 0.2708 ( 3192 PWs) bands (ev): -6.0691 -6.0691 -6.0130 -6.0130 2.8121 2.8121 3.0085 3.0085 3.8561 3.8561 4.0065 4.0065 4.2698 4.2698 4.5440 4.5440 5.6815 5.6815 5.9448 5.9448 6.0706 6.0706 6.1881 6.1881 6.6055 6.6055 6.6857 6.6857 8.1659 8.1659 8.5482 8.5482 8.9886 8.9886 9.2576 9.2576 11.5717 11.5717 13.5785 13.5785 14.6986 14.6986 14.8890 14.8890 k = 0.1375 0.5443 0.2708 ( 3194 PWs) bands (ev): -6.0666 -6.0666 -6.0115 -6.0115 2.8214 2.8214 3.0112 3.0112 3.8572 3.8572 4.0280 4.0280 4.3004 4.3004 4.5339 4.5339 5.6771 5.6771 5.9475 5.9475 6.0693 6.0693 6.1876 6.1876 6.6054 6.6054 6.6854 6.6854 8.0914 8.0914 8.4774 8.4774 8.9550 8.9550 9.2430 9.2430 11.6216 11.6216 13.5668 13.5668 14.7151 14.7151 14.9058 14.9058 k = 0.1500 0.5443 0.2708 ( 3198 PWs) bands (ev): -6.0639 -6.0639 -6.0098 -6.0098 2.8314 2.8314 3.0142 3.0142 3.8584 3.8584 4.0517 4.0517 4.3333 4.3333 4.5232 4.5232 5.6727 5.6727 5.9501 5.9501 6.0686 6.0686 6.1868 6.1868 6.6053 6.6053 6.6850 6.6850 8.0174 8.0174 8.4046 8.4046 8.9174 8.9174 9.2204 9.2204 11.6720 11.6720 13.5476 13.5476 14.7411 14.7411 14.9321 14.9321 k = 0.1625 0.5443 0.2708 ( 3196 PWs) bands (ev): -6.0611 -6.0611 -6.0080 -6.0080 2.8418 2.8418 3.0177 3.0177 3.8593 3.8593 4.0774 4.0774 4.3678 4.3678 4.5125 4.5125 5.6686 5.6686 5.9528 5.9528 6.0685 6.0685 6.1857 6.1857 6.6052 6.6052 6.6845 6.6845 7.9446 7.9446 8.3304 8.3304 8.8760 8.8760 9.1899 9.1899 11.7223 11.7223 13.5215 13.5215 14.7786 14.7786 14.9654 14.9654 k = 0.1750 0.5443 0.2708 ( 3200 PWs) bands (ev): -6.0581 -6.0581 -6.0062 -6.0062 2.8528 2.8528 3.0217 3.0217 3.8601 3.8601 4.1049 4.1049 4.4026 4.4026 4.5033 4.5033 5.6646 5.6646 5.9553 5.9553 6.0690 6.0690 6.1842 6.1842 6.6052 6.6052 6.6838 6.6838 7.8730 7.8730 8.2553 8.2553 8.8307 8.8307 9.1516 9.1516 11.7724 11.7724 13.4898 13.4898 14.8275 14.8275 15.0040 15.0040 k = 0.1875 0.5443 0.2708 ( 3200 PWs) bands (ev): -6.0549 -6.0549 -6.0043 -6.0043 2.8642 2.8642 3.0262 3.0262 3.8606 3.8606 4.1339 4.1339 4.4328 4.4328 4.5009 4.5009 5.6612 5.6612 5.9576 5.9576 6.0704 6.0704 6.1827 6.1827 6.6051 6.6051 6.6830 6.6830 7.8031 7.8031 8.1798 8.1798 8.7818 8.7818 9.1058 9.1058 11.8219 11.8219 13.4542 13.4542 14.8867 14.8867 15.0473 15.0473 k = 0.2000 0.5443 0.2708 ( 3196 PWs) bands (ev): -6.0517 -6.0517 -6.0024 -6.0024 2.8760 2.8760 3.0313 3.0313 3.8607 3.8607 4.1635 4.1635 4.4463 4.4463 4.5181 4.5181 5.6582 5.6582 5.9595 5.9595 6.0726 6.0726 6.1811 6.1811 6.6051 6.6051 6.6819 6.6819 7.7350 7.7350 8.1041 8.1041 8.7294 8.7294 9.0528 9.0528 11.8707 11.8707 13.4162 13.4162 14.9540 14.9540 15.0953 15.0953 k = 0.2125 0.5443 0.2708 ( 3202 PWs) bands (ev): -6.0483 -6.0483 -6.0004 -6.0004 2.8882 2.8882 3.0368 3.0368 3.8603 3.8603 4.1925 4.1925 4.4450 4.4450 4.5542 4.5542 5.6557 5.6557 5.9609 5.9609 6.0755 6.0755 6.1796 6.1796 6.6051 6.6051 6.6805 6.6805 7.6688 7.6688 8.0286 8.0286 8.6735 8.6735 8.9932 8.9932 11.9186 11.9186 13.3770 13.3770 15.0265 15.0265 15.1486 15.1486 k = 0.2250 0.5443 0.2708 ( 3208 PWs) bands (ev): -6.0448 -6.0448 -5.9984 -5.9984 2.9006 2.9006 3.0429 3.0429 3.8595 3.8595 4.2186 4.2186 4.4423 4.4423 4.5983 4.5983 5.6539 5.6539 5.9617 5.9617 6.0794 6.0794 6.1782 6.1782 6.6051 6.6051 6.6789 6.6789 7.6049 7.6049 7.9535 7.9535 8.6144 8.6144 8.9273 8.9273 11.9656 11.9656 13.3378 13.3378 15.1008 15.1008 15.2091 15.2091 k = 0.2375 0.5443 0.2708 ( 3208 PWs) bands (ev): -6.0413 -6.0413 -5.9964 -5.9964 2.9134 2.9134 3.0495 3.0495 3.8581 3.8581 4.2381 4.2381 4.4458 4.4458 4.6460 4.6460 5.6528 5.6528 5.9619 5.9619 6.0841 6.0841 6.1774 6.1774 6.6050 6.6050 6.6770 6.6770 7.5432 7.5432 7.8792 7.8792 8.5525 8.5525 8.8560 8.8560 12.0117 12.0117 13.2992 13.2992 15.1726 15.1726 15.2793 15.2793 k = 0.2500 0.5443 0.2708 ( 3204 PWs) bands (ev): -6.0376 -6.0376 -5.9944 -5.9944 2.9264 2.9264 3.0567 3.0567 3.8562 3.8562 4.2474 4.2474 4.4604 4.4604 4.6964 4.6964 5.6525 5.6525 5.9613 5.9613 6.0896 6.0896 6.1773 6.1773 6.6048 6.6048 6.6748 6.6748 7.4840 7.4840 7.8059 7.8059 8.4879 8.4879 8.7798 8.7798 12.0568 12.0568 13.2619 13.2619 15.2397 15.2397 15.3599 15.3599 k = 0.2625 0.5443 0.2708 ( 3202 PWs) bands (ev): -6.0340 -6.0340 -5.9925 -5.9925 2.9396 2.9396 3.0643 3.0643 3.8536 3.8536 4.2455 4.2455 4.4875 4.4875 4.7487 4.7487 5.6530 5.6530 5.9598 5.9598 6.0957 6.0957 6.1779 6.1779 6.6045 6.6045 6.6723 6.6723 7.4271 7.4271 7.7335 7.7335 8.4209 8.4209 8.6995 8.6995 12.1010 12.1010 13.2261 13.2261 15.3034 15.3034 15.4484 15.4484 k = 0.2750 0.5443 0.2708 ( 3198 PWs) bands (ev): -6.0303 -6.0303 -5.9906 -5.9906 2.9531 2.9531 3.0724 3.0724 3.8504 3.8504 4.2345 4.2345 4.5252 4.5252 4.8028 4.8028 5.6544 5.6544 5.9575 5.9575 6.1024 6.1024 6.1796 6.1796 6.6041 6.6041 6.6693 6.6693 7.3728 7.3728 7.6624 7.6624 8.3518 8.3518 8.6157 8.6157 12.1442 12.1442 13.1921 13.1921 15.3656 15.3656 15.5417 15.5417 k = 0.2875 0.5443 0.2708 ( 3200 PWs) bands (ev): -6.0267 -6.0267 -5.9887 -5.9887 2.9667 2.9667 3.0809 3.0809 3.8466 3.8466 4.2174 4.2174 4.5704 4.5704 4.8583 4.8583 5.6567 5.6567 5.9543 5.9543 6.1094 6.1094 6.1824 6.1824 6.6033 6.6033 6.6660 6.6660 7.3209 7.3209 7.5926 7.5926 8.2812 8.2812 8.5292 8.5292 12.1863 12.1863 13.1597 13.1597 15.4279 15.4279 15.6371 15.6371 k = 0.3000 0.5443 0.2708 ( 3194 PWs) bands (ev): -6.0230 -6.0230 -5.9870 -5.9870 2.9806 2.9806 3.0898 3.0898 3.8423 3.8423 4.1964 4.1964 4.6212 4.6212 4.9151 4.9151 5.6601 5.6601 5.9502 5.9502 6.1169 6.1169 6.1865 6.1865 6.6021 6.6021 6.6623 6.6623 7.2714 7.2714 7.5242 7.5242 8.2094 8.2094 8.4408 8.4408 12.2276 12.2276 13.1291 13.1291 15.4910 15.4910 15.7327 15.7327 k = 0.3125 0.5443 0.2708 ( 3196 PWs) bands (ev): -6.0194 -6.0194 -5.9853 -5.9853 2.9946 2.9946 3.0990 3.0990 3.8374 3.8374 4.1729 4.1729 4.6761 4.6761 4.9727 4.9727 5.6646 5.6646 5.9453 5.9453 6.1248 6.1248 6.1915 6.1915 6.6004 6.6004 6.6584 6.6584 7.2244 7.2244 7.4573 7.4573 8.1369 8.1369 8.3513 8.3513 12.2678 12.2678 13.1002 13.1002 15.5554 15.5554 15.8272 15.8272 k = 0.3250 0.5443 0.2708 ( 3196 PWs) bands (ev): -6.0158 -6.0158 -5.9838 -5.9838 3.0087 3.0087 3.1083 3.1083 3.8321 3.8321 4.1477 4.1477 4.7342 4.7342 5.0308 5.0308 5.6704 5.6704 5.9397 5.9397 6.1330 6.1330 6.1975 6.1975 6.5980 6.5980 6.6542 6.6542 7.1797 7.1797 7.3919 7.3919 8.0642 8.0642 8.2615 8.2615 12.3071 12.3071 13.0727 13.0727 15.6214 15.6214 15.9194 15.9194 k = 0.3375 0.5443 0.2708 ( 3198 PWs) bands (ev): -6.0124 -6.0124 -5.9823 -5.9823 3.0229 3.0229 3.1178 3.1178 3.8265 3.8265 4.1216 4.1216 4.7947 4.7947 5.0890 5.0890 5.6776 5.6776 5.9335 5.9335 6.1417 6.1417 6.2041 6.2041 6.5946 6.5946 6.6500 6.6500 7.1373 7.1373 7.3281 7.3281 7.9918 7.9918 8.1722 8.1722 12.3454 12.3454 13.0466 13.0466 15.6889 15.6889 16.0084 16.0084 k = 0.3500 0.5443 0.2708 ( 3196 PWs) bands (ev): -6.0090 -6.0090 -5.9810 -5.9810 3.0371 3.0371 3.1272 3.1272 3.8208 3.8208 4.0948 4.0948 4.8573 4.8573 5.1467 5.1467 5.6865 5.6865 5.9269 5.9269 6.1509 6.1509 6.2110 6.2110 6.5900 6.5900 6.6461 6.6461 7.0970 7.0970 7.2661 7.2661 7.9205 7.9205 8.0844 8.0844 12.3826 12.3826 13.0216 13.0216 15.7582 15.7582 16.0932 16.0932 k = 0.3625 0.5443 0.2708 ( 3200 PWs) bands (ev): -6.0057 -6.0057 -5.9799 -5.9799 3.0513 3.0513 3.1365 3.1365 3.8151 3.8151 4.0678 4.0678 4.9213 4.9213 5.2032 5.2032 5.6973 5.6973 5.9200 5.9200 6.1605 6.1605 6.2176 6.2176 6.5839 6.5839 6.6426 6.6426 7.0586 7.0586 7.2057 7.2057 7.8510 7.8510 7.9988 7.9988 12.4189 12.4189 12.9976 12.9976 15.8292 15.8292 16.1730 16.1730 k = 0.3750 0.5443 0.2708 ( 3202 PWs) bands (ev): -6.0025 -6.0025 -5.9789 -5.9789 3.0654 3.0654 3.1454 3.1454 3.8097 3.8097 4.0409 4.0409 4.9862 4.9862 5.2579 5.2579 5.7104 5.7104 5.9131 5.9131 6.1706 6.1706 6.2234 6.2234 6.5762 6.5762 6.6399 6.6399 7.0221 7.0221 7.1473 7.1473 7.7839 7.7839 7.9165 7.9165 12.4541 12.4541 12.9745 12.9745 15.9018 15.9018 16.2473 16.2473 k = 0.3875 0.5443 0.2708 ( 3202 PWs) bands (ev): -5.9995 -5.9995 -5.9781 -5.9781 3.0794 3.0794 3.1538 3.1538 3.8048 3.8048 4.0143 4.0143 5.0514 5.0514 5.3095 5.3095 5.7261 5.7261 5.9066 5.9066 6.1808 6.1808 6.2280 6.2280 6.5670 6.5670 6.6381 6.6381 6.9871 6.9871 7.0910 7.0910 7.7203 7.7203 7.8382 7.8382 12.4882 12.4882 12.9519 12.9519 15.9759 15.9759 16.3156 16.3156 k = 0.4000 0.5443 0.2708 ( 3204 PWs) bands (ev): -5.9966 -5.9966 -5.9775 -5.9775 3.0930 3.0930 3.1615 3.1615 3.8007 3.8007 3.9882 3.9882 5.1161 5.1161 5.3570 5.3570 5.7449 5.7449 5.9007 5.9007 6.1909 6.1909 6.2309 6.2309 6.5568 6.5568 6.6371 6.6371 6.9532 6.9532 7.0374 7.0374 7.6610 7.6610 7.7650 7.7650 12.5213 12.5213 12.9297 12.9297 16.0515 16.0515 16.3775 16.3775 k = 0.4125 0.5443 0.2708 ( 3198 PWs) bands (ev): -5.9938 -5.9938 -5.9771 -5.9771 3.1063 3.1063 3.1683 3.1683 3.7977 3.7977 3.9630 3.9630 5.1795 5.1795 5.3991 5.3991 5.7669 5.7669 5.8959 5.8959 6.2003 6.2003 6.2316 6.2316 6.5464 6.5464 6.6370 6.6370 6.9198 6.9198 6.9874 6.9874 7.6070 7.6070 7.6976 7.6976 12.5533 12.5533 12.9079 12.9079 16.1282 16.1282 16.4330 16.4330 k = 0.4250 0.5443 0.2708 ( 3198 PWs) bands (ev): -5.9913 -5.9913 -5.9769 -5.9769 3.1190 3.1190 3.1739 3.1739 3.7960 3.7960 3.9389 3.9389 5.2406 5.2406 5.4348 5.4348 5.7919 5.7919 5.8926 5.8926 6.2083 6.2083 6.2297 6.2297 6.5369 6.5369 6.6370 6.6370 6.8861 6.8861 6.9425 6.9425 7.5591 7.5591 7.6369 7.6369 12.5843 12.5843 12.8860 12.8860 16.2059 16.2059 16.4819 16.4819 k = 0.4375 0.5443 0.2708 ( 3200 PWs) bands (ev): -5.9889 -5.9889 -5.9769 -5.9769 3.1310 3.1310 3.1781 3.1781 3.7960 3.7960 3.9160 3.9160 5.2981 5.2981 5.4632 5.4632 5.8187 5.8187 5.8912 5.8912 6.2139 6.2139 6.2255 6.2255 6.5299 6.5299 6.6366 6.6366 6.8521 6.8521 6.9039 6.9039 7.5184 7.5184 7.5834 7.5834 12.6142 12.6142 12.8641 12.8641 16.2839 16.2839 16.5244 16.5244 k = 0.4500 0.5443 0.2708 ( 3200 PWs) bands (ev): -5.9867 -5.9867 -5.9771 -5.9771 3.1421 3.1421 3.1808 3.1808 3.7979 3.7979 3.8945 3.8945 5.3507 5.3507 5.4840 5.4840 5.8456 5.8456 5.8922 5.8922 6.2150 6.2150 6.2211 6.2211 6.5270 6.5270 6.6339 6.6339 6.8204 6.8204 6.8716 6.8716 7.4855 7.4855 7.5377 7.5377 12.6430 12.6430 12.8420 12.8420 16.3614 16.3614 16.5605 16.5605 k = 0.4625 0.5443 0.2708 ( 3196 PWs) bands (ev): -5.9848 -5.9848 -5.9775 -5.9775 3.1522 3.1522 3.1819 3.1819 3.8020 3.8020 3.8749 3.8749 5.3970 5.3970 5.4969 5.4969 5.8698 5.8698 5.8957 5.8957 6.2100 6.2100 6.2188 6.2188 6.5295 6.5295 6.6265 6.6265 6.7957 6.7957 6.8443 6.8443 7.4609 7.4609 7.5004 7.5004 12.6709 12.6709 12.8195 12.8195 16.4370 16.4370 16.5900 16.5900 k = 0.4750 0.5443 0.2708 ( 3196 PWs) bands (ev): -5.9830 -5.9830 -5.9782 -5.9782 3.1611 3.1611 3.1812 3.1812 3.8083 3.8083 3.8571 3.8571 5.4356 5.4356 5.5018 5.5018 5.8885 5.8885 5.9009 5.9009 6.2049 6.2049 6.2151 6.2151 6.5381 6.5381 6.6125 6.6125 6.7821 6.7821 6.8212 6.8212 7.4451 7.4451 7.4715 7.4715 12.6977 12.6977 12.7966 12.7966 16.5076 16.5076 16.6110 16.6110 k = 0.4875 0.5443 0.2708 ( 3198 PWs) bands (ev): -5.9815 -5.9815 -5.9790 -5.9790 3.1686 3.1686 3.1788 3.1788 3.8170 3.8170 3.8414 3.8414 5.4655 5.4655 5.4985 5.4985 5.9003 5.9003 5.9054 5.9054 6.2030 6.2030 6.2098 6.2098 6.5527 6.5527 6.5930 6.5930 6.7803 6.7803 6.8021 6.8021 7.4382 7.4382 7.4515 7.4515 12.7236 12.7236 12.7730 12.7730 16.5668 16.5668 16.6186 16.6186 k = 0.5000 0.5443 0.2708 ( 3200 PWs) bands (ev): -5.9801 -5.9801 -5.9801 -5.9801 3.1745 3.1745 3.1745 3.1745 3.8280 3.8280 3.8280 3.8280 5.4865 5.4865 5.4865 5.4865 5.9057 5.9057 5.9057 5.9057 6.2050 6.2050 6.2050 6.2050 6.5717 6.5717 6.5717 6.5717 6.7879 6.7879 6.7879 6.7879 7.4404 7.4404 7.4404 7.4404 12.7487 12.7487 12.7487 12.7487 16.6053 16.6053 16.6053 16.6053 k = 0.5000 0.5443 0.2708 ( 3200 PWs) bands (ev): -5.9801 -5.9801 -5.9801 -5.9801 3.1745 3.1745 3.1745 3.1745 3.8280 3.8280 3.8280 3.8280 5.4865 5.4865 5.4865 5.4865 5.9057 5.9057 5.9057 5.9057 6.2050 6.2050 6.2050 6.2050 6.5717 6.5717 6.5717 6.5717 6.7879 6.7879 6.7879 6.7879 7.4404 7.4404 7.4404 7.4404 12.7487 12.7487 12.7487 12.7487 16.6053 16.6053 16.6053 16.6053 k = 0.5000 0.5495 0.2604 ( 3200 PWs) bands (ev): -5.9803 -5.9803 -5.9802 -5.9802 3.1737 3.1737 3.1753 3.1753 3.8275 3.8275 3.8290 3.8290 5.4855 5.4855 5.4883 5.4883 5.9034 5.9034 5.9068 5.9068 6.2042 6.2042 6.2062 6.2062 6.5617 6.5617 6.5783 6.5783 6.7883 6.7883 6.7888 6.7888 7.4311 7.4311 7.4539 7.4539 12.7451 12.7451 12.7511 12.7511 16.5102 16.5102 16.6194 16.6194 k = 0.5000 0.5547 0.2499 ( 3200 PWs) bands (ev): -5.9805 -5.9805 -5.9804 -5.9804 3.1730 3.1730 3.1761 3.1761 3.8273 3.8273 3.8303 3.8303 5.4852 5.4852 5.4909 5.4909 5.8999 5.8999 5.9068 5.9068 6.2038 6.2038 6.2079 6.2079 6.5484 6.5484 6.5811 6.5811 6.7901 6.7901 6.7909 6.7909 7.4263 7.4263 7.4714 7.4714 12.7404 12.7404 12.7523 12.7523 16.4024 16.4024 16.5324 16.5324 k = 0.5000 0.5599 0.2395 ( 3202 PWs) bands (ev): -5.9810 -5.9810 -5.9808 -5.9808 3.1723 3.1723 3.1769 3.1769 3.8276 3.8276 3.8321 3.8321 5.4856 5.4856 5.4942 5.4942 5.8952 5.8952 5.9057 5.9057 6.2037 6.2037 6.2097 6.2097 6.5325 6.5325 6.5802 6.5802 6.7930 6.7930 6.7941 6.7941 7.4263 7.4263 7.4924 7.4924 12.7343 12.7343 12.7521 12.7521 16.2920 16.2920 16.4271 16.4271 k = 0.5000 0.5651 0.2290 ( 3198 PWs) bands (ev): -5.9816 -5.9816 -5.9814 -5.9814 3.1716 3.1716 3.1778 3.1778 3.8284 3.8284 3.8343 3.8343 5.4866 5.4866 5.4983 5.4983 5.8894 5.8894 5.9038 5.9038 6.2037 6.2037 6.2117 6.2117 6.5146 6.5146 6.5760 6.5760 6.7971 6.7971 6.7982 6.7982 7.4309 7.4309 7.5165 7.5165 12.7268 12.7268 12.7504 12.7504 16.1819 16.1819 16.3192 16.3192 k = 0.5000 0.5703 0.2186 ( 3192 PWs) bands (ev): -5.9824 -5.9824 -5.9822 -5.9822 3.1709 3.1709 3.1787 3.1787 3.8298 3.8298 3.8371 3.8371 5.4882 5.4882 5.5032 5.5032 5.8825 5.8825 5.9011 5.9011 6.2036 6.2036 6.2136 6.2136 6.4953 6.4953 6.5687 6.5687 6.8023 6.8023 6.8029 6.8029 7.4401 7.4401 7.5433 7.5433 12.7178 12.7178 12.7470 12.7470 16.0734 16.0734 16.2119 16.2119 k = 0.5000 0.5755 0.2081 ( 3188 PWs) bands (ev): -5.9834 -5.9834 -5.9831 -5.9831 3.1703 3.1703 3.1795 3.1795 3.8317 3.8317 3.8405 3.8405 5.4901 5.4901 5.5086 5.5086 5.8747 5.8747 5.8977 5.8977 6.2029 6.2029 6.2151 6.2151 6.4754 6.4754 6.5590 6.5590 6.8082 6.8082 6.8083 6.8083 7.4535 7.4535 7.5724 7.5724 12.7070 12.7070 12.7416 12.7416 15.9676 15.9676 16.1066 16.1066 k = 0.5000 0.5807 0.1977 ( 3190 PWs) bands (ev): -5.9846 -5.9846 -5.9842 -5.9842 3.1696 3.1696 3.1803 3.1803 3.8344 3.8344 3.8445 3.8445 5.4924 5.4924 5.5146 5.5146 5.8659 5.8659 5.8940 5.8940 6.2013 6.2013 6.2159 6.2159 6.4555 6.4555 6.5473 6.5473 6.8140 6.8140 6.8151 6.8151 7.4707 7.4707 7.6033 7.6033 12.6940 12.6940 12.7339 12.7339 15.8656 15.8656 16.0045 16.0045 k = 0.5000 0.5859 0.1872 ( 3196 PWs) bands (ev): -5.9859 -5.9859 -5.9855 -5.9855 3.1688 3.1688 3.1810 3.1810 3.8377 3.8377 3.8492 3.8492 5.4949 5.4949 5.5211 5.5211 5.8564 5.8564 5.8899 5.8899 6.1983 6.1983 6.2156 6.2156 6.4365 6.4365 6.5344 6.5344 6.8202 6.8202 6.8226 6.8226 7.4914 7.4914 7.6357 7.6357 12.6787 12.6787 12.7236 12.7236 15.7682 15.7682 15.9067 15.9067 k = 0.5000 0.5911 0.1768 ( 3194 PWs) bands (ev): -5.9873 -5.9873 -5.9869 -5.9869 3.1681 3.1681 3.1817 3.1817 3.8420 3.8420 3.8547 3.8547 5.4974 5.4974 5.5279 5.5279 5.8462 5.8462 5.8857 5.8857 6.1936 6.1936 6.2142 6.2142 6.4189 6.4189 6.5208 6.5208 6.8268 6.8268 6.8309 6.8309 7.5149 7.5149 7.6694 7.6694 12.6608 12.6608 12.7102 12.7102 15.6764 15.6764 15.8140 15.8140 k = 0.5000 0.5963 0.1663 ( 3194 PWs) bands (ev): -5.9890 -5.9890 -5.9885 -5.9885 3.1673 3.1673 3.1823 3.1823 3.8471 3.8471 3.8611 3.8611 5.4998 5.4998 5.5348 5.5348 5.8354 5.8354 5.8815 5.8815 6.1866 6.1866 6.2112 6.2112 6.4035 6.4035 6.5072 6.5072 6.8339 6.8339 6.8398 6.8398 7.5409 7.5409 7.7038 7.7038 12.6399 12.6399 12.6935 12.6935 15.5911 15.5911 15.7272 15.7272 k = 0.5000 0.5963 0.1663 ( 3194 PWs) bands (ev): -5.9890 -5.9890 -5.9885 -5.9885 3.1673 3.1673 3.1823 3.1823 3.8471 3.8471 3.8611 3.8611 5.4998 5.4998 5.5348 5.5348 5.8354 5.8354 5.8815 5.8815 6.1866 6.1866 6.2112 6.2112 6.4035 6.4035 6.5072 6.5072 6.8339 6.8339 6.8398 6.8398 7.5409 7.5409 7.7038 7.7038 12.6399 12.6399 12.6935 12.6935 15.5911 15.5911 15.7272 15.7272 k = 0.5000 0.5939 0.1540 ( 3192 PWs) bands (ev): -5.9898 -5.9898 -5.9893 -5.9893 3.1676 3.1676 3.1814 3.1814 3.8608 3.8608 3.8738 3.8738 5.5134 5.5134 5.5550 5.5550 5.8324 5.8324 5.8822 5.8822 6.1855 6.1855 6.2116 6.2116 6.3900 6.3900 6.4978 6.4978 6.8268 6.8268 6.8330 6.8330 7.5396 7.5396 7.7060 7.7060 12.5830 12.5830 12.6375 12.6375 15.5489 15.5489 15.6815 15.6815 k = 0.5000 0.5916 0.1417 ( 3198 PWs) bands (ev): -5.9908 -5.9908 -5.9903 -5.9903 3.1675 3.1675 3.1801 3.1801 3.8771 3.8771 3.8891 3.8891 5.5271 5.5271 5.5754 5.5754 5.8286 5.8286 5.8829 5.8829 6.1848 6.1848 6.2115 6.2115 6.3764 6.3764 6.4876 6.4876 6.8198 6.8198 6.8265 6.8265 7.5383 7.5383 7.7072 7.7072 12.5188 12.5188 12.5736 12.5736 15.5147 15.5147 15.6428 15.6428 k = 0.5000 0.5892 0.1294 ( 3200 PWs) bands (ev): -5.9920 -5.9920 -5.9914 -5.9914 3.1670 3.1670 3.1784 3.1784 3.8959 3.8959 3.9068 3.9068 5.5405 5.5405 5.5957 5.5957 5.8241 5.8241 5.8836 5.8836 6.1845 6.1845 6.2111 6.2111 6.3628 6.3628 6.4770 6.4770 6.8134 6.8134 6.8204 6.8204 7.5368 7.5368 7.7073 7.7073 12.4486 12.4486 12.5031 12.5031 15.4876 15.4876 15.6105 15.6105 k = 0.5000 0.5868 0.1171 ( 3202 PWs) bands (ev): -5.9932 -5.9932 -5.9926 -5.9926 3.1662 3.1662 3.1764 3.1764 3.9171 3.9171 3.9269 3.9269 5.5535 5.5535 5.6154 5.6154 5.8193 5.8193 5.8844 5.8844 6.1843 6.1843 6.2103 6.2103 6.3497 6.3497 6.4660 6.4660 6.8075 6.8075 6.8146 6.8146 7.5353 7.5353 7.7063 7.7063 12.3738 12.3738 12.4274 12.4274 15.4665 15.4665 15.5835 15.5835 k = 0.5000 0.5845 0.1048 ( 3204 PWs) bands (ev): -5.9945 -5.9945 -5.9940 -5.9940 3.1651 3.1651 3.1742 3.1742 3.9403 3.9403 3.9489 3.9489 5.5658 5.5658 5.6341 5.6341 5.8145 5.8145 5.8853 5.8853 6.1840 6.1840 6.2089 6.2089 6.3374 6.3374 6.4549 6.4549 6.8023 6.8023 6.8093 6.8093 7.5338 7.5338 7.7044 7.7044 12.2955 12.2955 12.3478 12.3478 15.4504 15.4504 15.5611 15.5611 k = 0.5000 0.5821 0.0925 ( 3200 PWs) bands (ev): -5.9959 -5.9959 -5.9954 -5.9954 3.1637 3.1637 3.1718 3.1718 3.9653 3.9653 3.9727 3.9727 5.5772 5.5772 5.6510 5.6510 5.8103 5.8103 5.8863 5.8863 6.1834 6.1834 6.2071 6.2071 6.3264 6.3264 6.4439 6.4439 6.7977 6.7977 6.8044 6.8044 7.5323 7.5323 7.7014 7.7014 12.2151 12.2151 12.2657 12.2657 15.4384 15.4384 15.5424 15.5424 k = 0.5000 0.5798 0.0801 ( 3204 PWs) bands (ev): -5.9974 -5.9974 -5.9968 -5.9968 3.1621 3.1621 3.1692 3.1692 3.9918 3.9918 3.9980 3.9980 5.5874 5.5874 5.6652 5.6652 5.8074 5.8074 5.8873 5.8873 6.1820 6.1820 6.2046 6.2046 6.3172 6.3172 6.4332 6.4332 6.7937 6.7937 6.7999 6.7999 7.5308 7.5308 7.6974 7.6974 12.1338 12.1338 12.1824 12.1824 15.4296 15.4296 15.5267 15.5267 k = 0.5000 0.5774 0.0678 ( 3206 PWs) bands (ev): -5.9989 -5.9989 -5.9983 -5.9983 3.1603 3.1603 3.1666 3.1666 4.0194 4.0194 4.0244 4.0244 5.5964 5.5964 5.6757 5.6757 5.8070 5.8070 5.8884 5.8884 6.1792 6.1792 6.2015 6.2015 6.3104 6.3104 6.4233 6.4233 6.7904 6.7904 6.7958 6.7958 7.5295 7.5295 7.6924 7.6924 12.0527 12.0527 12.0990 12.0990 15.4234 15.4234 15.5134 15.5134 k = 0.5000 0.5750 0.0555 ( 3210 PWs) bands (ev): -6.0004 -6.0004 -5.9998 -5.9998 3.1585 3.1585 3.1639 3.1639 4.0478 4.0478 4.0517 4.0517 5.6039 5.6039 5.6815 5.6815 5.8097 5.8097 5.8894 5.8894 6.1750 6.1750 6.1976 6.1976 6.3064 6.3064 6.4144 6.4144 6.7875 6.7875 6.7921 6.7921 7.5284 7.5284 7.6865 7.6865 11.9728 11.9728 12.0167 12.0167 15.4191 15.4191 15.5020 15.5020 k = 0.5000 0.5727 0.0432 ( 3208 PWs) bands (ev): -6.0018 -6.0018 -6.0013 -6.0013 3.1566 3.1566 3.1613 3.1613 4.0766 4.0766 4.0794 4.0794 5.6099 5.6099 5.6827 5.6827 5.8157 5.8157 5.8904 5.8904 6.1691 6.1691 6.1929 6.1929 6.3055 6.3055 6.4069 6.4069 6.7851 6.7851 6.7888 6.7888 7.5276 7.5276 7.6798 7.6798 11.8952 11.8952 11.9365 11.9365 15.4162 15.4162 15.4921 15.4921 k = 0.5000 0.5703 0.0309 ( 3210 PWs) bands (ev): -6.0033 -6.0033 -6.0028 -6.0028 3.1548 3.1548 3.1587 3.1587 4.1055 4.1055 4.1073 4.1073 5.6144 5.6144 5.6798 5.6798 5.8242 5.8242 5.8912 5.8912 6.1618 6.1618 6.1874 6.1874 6.3075 6.3075 6.4009 6.4009 6.7831 6.7831 6.7858 6.7858 7.5272 7.5272 7.6723 7.6723 11.8207 11.8207 11.8593 11.8593 15.4144 15.4144 15.4833 15.4833 k = 0.5000 0.5679 0.0186 ( 3206 PWs) bands (ev): -6.0047 -6.0047 -6.0042 -6.0042 3.1530 3.1530 3.1563 3.1563 4.1340 4.1340 4.1349 4.1349 5.6175 5.6175 5.6741 5.6741 5.8341 5.8341 5.8918 5.8918 6.1538 6.1538 6.1813 6.1813 6.3119 6.3119 6.3966 6.3966 6.7813 6.7813 6.7832 6.7832 7.5273 7.5273 7.6642 7.6642 11.7502 11.7502 11.7859 11.7859 15.4135 15.4135 15.4755 15.4755 k = 0.5000 0.5656 0.0063 ( 3206 PWs) bands (ev): -6.0060 -6.0060 -6.0055 -6.0055 3.1512 3.1512 3.1541 3.1541 4.1617 4.1617 4.1617 4.1617 5.6191 5.6191 5.6665 5.6665 5.8443 5.8443 5.8922 5.8922 6.1454 6.1454 6.1745 6.1745 6.3182 6.3182 6.3938 6.3938 6.7798 6.7798 6.7808 6.7808 7.5279 7.5279 7.6554 7.6554 11.6844 11.6844 11.7171 11.7171 15.4131 15.4131 15.4684 15.4684 k = 0.5000 0.5632-0.0060 ( 3204 PWs) bands (ev): -6.0072 -6.0072 -6.0068 -6.0068 3.1496 3.1496 3.1520 3.1520 4.1875 4.1875 4.1881 4.1881 5.6195 5.6195 5.6580 5.6580 5.8541 5.8541 5.8922 5.8922 6.1374 6.1374 6.1672 6.1672 6.3259 6.3259 6.3923 6.3923 6.7785 6.7785 6.7788 6.7788 7.5292 7.5292 7.6461 7.6461 11.6240 11.6240 11.6535 11.6535 15.4132 15.4132 15.4619 15.4619 k = 0.5000 0.5608-0.0183 ( 3210 PWs) bands (ev): -6.0084 -6.0084 -6.0080 -6.0080 3.1481 3.1481 3.1501 3.1501 4.2117 4.2117 4.2128 4.2128 5.6189 5.6189 5.6491 5.6491 5.8628 5.8628 5.8921 5.8921 6.1301 6.1301 6.1597 6.1597 6.3344 6.3344 6.3919 6.3919 6.7770 6.7770 6.7773 6.7773 7.5312 7.5312 7.6364 7.6364 11.5694 11.5694 11.5957 11.5957 15.4137 15.4137 15.4559 15.4559 k = 0.5000 0.5585-0.0307 ( 3204 PWs) bands (ev): -6.0093 -6.0093 -6.0090 -6.0090 3.1468 3.1468 3.1484 3.1484 4.2339 4.2339 4.2353 4.2353 5.6175 5.6175 5.6405 5.6405 5.8704 5.8704 5.8918 5.8918 6.1239 6.1239 6.1524 6.1524 6.3434 6.3434 6.3922 6.3922 6.7755 6.7755 6.7762 6.7762 7.5341 7.5341 7.6265 7.6265 11.5214 11.5214 11.5442 11.5442 15.4145 15.4145 15.4504 15.4504 k = 0.5000 0.5561-0.0430 ( 3206 PWs) bands (ev): -6.0102 -6.0102 -6.0099 -6.0099 3.1457 3.1457 3.1469 3.1469 4.2536 4.2536 4.2552 4.2552 5.6156 5.6156 5.6325 5.6325 5.8764 5.8764 5.8914 5.8914 6.1192 6.1192 6.1452 6.1452 6.3524 6.3524 6.3927 6.3927 6.7742 6.7742 6.7752 6.7752 7.5377 7.5377 7.6164 7.6164 11.4804 11.4804 11.4996 11.4996 15.4156 15.4156 15.4453 15.4453 k = 0.5000 0.5538-0.0553 ( 3208 PWs) bands (ev): -6.0109 -6.0109 -6.0107 -6.0107 3.1447 3.1447 3.1457 3.1457 4.2705 4.2705 4.2720 4.2720 5.6135 5.6135 5.6255 5.6255 5.8811 5.8811 5.8909 5.8909 6.1159 6.1159 6.1384 6.1384 6.3610 6.3610 6.3930 6.3930 6.7733 6.7733 6.7743 6.7743 7.5422 7.5422 7.6063 7.6063 11.4466 11.4466 11.4621 11.4621 15.4171 15.4171 15.4407 15.4407 k = 0.5000 0.5514-0.0676 ( 3208 PWs) bands (ev): -6.0115 -6.0115 -6.0113 -6.0113 3.1440 3.1440 3.1447 3.1447 4.2842 4.2842 4.2855 4.2855 5.6116 5.6116 5.6196 5.6196 5.8845 5.8845 5.8905 5.8905 6.1143 6.1143 6.1321 6.1321 6.3690 6.3690 6.3929 6.3929 6.7726 6.7726 6.7735 6.7735 7.5476 7.5476 7.5964 7.5964 11.4205 11.4205 11.4322 11.4322 15.4188 15.4188 15.4364 15.4364 k = 0.5000 0.5490-0.0799 ( 3216 PWs) bands (ev): -6.0119 -6.0119 -6.0118 -6.0118 3.1435 3.1435 3.1440 3.1440 4.2942 4.2942 4.2952 4.2952 5.6102 5.6102 5.6150 5.6150 5.8868 5.8868 5.8901 5.8901 6.1142 6.1142 6.1266 6.1266 6.3759 6.3759 6.3918 6.3918 6.7721 6.7721 6.7728 6.7728 7.5538 7.5538 7.5867 7.5867 11.4022 11.4022 11.4101 11.4101 15.4208 15.4208 15.4325 15.4325 k = 0.5000 0.5467-0.0922 ( 3220 PWs) bands (ev): -6.0121 -6.0121 -6.0121 -6.0121 3.1432 3.1432 3.1435 3.1435 4.3005 4.3005 4.3010 4.3010 5.6096 5.6096 5.6118 5.6118 5.8883 5.8883 5.8897 5.8897 6.1156 6.1156 6.1219 6.1219 6.3818 6.3818 6.3897 6.3897 6.7719 6.7719 6.7723 6.7723 7.5610 7.5610 7.5775 7.5775 11.3920 11.3920 11.3959 11.3959 15.4231 15.4231 15.4290 15.4290 k = 0.5000 0.5443-0.1045 ( 3220 PWs) bands (ev): -6.0122 -6.0122 -6.0122 -6.0122 3.1432 3.1432 3.1432 3.1432 4.3028 4.3028 4.3028 4.3028 5.6101 5.6101 5.6101 5.6101 5.8892 5.8892 5.8892 5.8892 6.1181 6.1181 6.1181 6.1181 6.3864 6.3864 6.3864 6.3864 6.7720 6.7720 6.7720 6.7720 7.5689 7.5689 7.5689 7.5689 11.3899 11.3899 11.3899 11.3899 15.4259 15.4259 15.4259 15.4259 k = 0.5000 0.5443-0.1045 ( 3220 PWs) bands (ev): -6.0122 -6.0122 -6.0122 -6.0122 3.1432 3.1432 3.1432 3.1432 4.3028 4.3028 4.3028 4.3028 5.6101 5.6101 5.6101 5.6101 5.8892 5.8892 5.8892 5.8892 6.1181 6.1181 6.1181 6.1181 6.3864 6.3864 6.3864 6.3864 6.7720 6.7720 6.7720 6.7720 7.5689 7.5689 7.5689 7.5689 11.3899 11.3899 11.3899 11.3899 15.4259 15.4259 15.4259 15.4259 k = 0.4875 0.5443-0.1045 ( 3222 PWs) bands (ev): -6.0145 -6.0145 -6.0101 -6.0101 3.1403 3.1403 3.1457 3.1457 4.2921 4.2921 4.3145 4.3145 5.5948 5.5948 5.6198 5.6198 5.8779 5.8779 5.8939 5.8939 6.0979 6.0979 6.1360 6.1360 6.3820 6.3820 6.3961 6.3961 6.7506 6.7506 6.8014 6.8014 7.5223 7.5223 7.6200 7.6200 11.3861 11.3861 11.3967 11.3967 15.4055 15.4055 15.4499 15.4499 k = 0.4750 0.5443-0.1045 ( 3214 PWs) bands (ev): -6.0171 -6.0171 -6.0082 -6.0082 3.1371 3.1371 3.1478 3.1478 4.2825 4.2825 4.3274 4.3274 5.5746 5.5746 5.6232 5.6232 5.8612 5.8612 5.8921 5.8921 6.0776 6.0776 6.1495 6.1495 6.3828 6.3828 6.4105 6.4105 6.7379 6.7379 6.8380 6.8380 7.4808 7.4808 7.6752 7.6752 11.3852 11.3852 11.4068 11.4068 15.3891 15.3891 15.4776 15.4776 k = 0.4625 0.5443-0.1045 ( 3214 PWs) bands (ev): -6.0198 -6.0198 -6.0066 -6.0066 3.1336 3.1336 3.1494 3.1494 4.2739 4.2739 4.3413 4.3413 5.5498 5.5498 5.6187 5.6187 5.8397 5.8397 5.8850 5.8850 6.0591 6.0591 6.1578 6.1578 6.3888 6.3888 6.4290 6.4290 6.7336 6.7336 6.8802 6.8802 7.4449 7.4449 7.7340 7.7340 11.3872 11.3872 11.4202 11.4202 15.3765 15.3765 15.5087 15.5087 k = 0.4500 0.5443-0.1045 ( 3210 PWs) bands (ev): -6.0228 -6.0228 -6.0052 -6.0052 3.1299 3.1299 3.1506 3.1506 4.2663 4.2663 4.3561 4.3561 5.5202 5.5202 5.6051 5.6051 5.8139 5.8139 5.8762 5.8762 6.0428 6.0428 6.1613 6.1613 6.3997 6.3997 6.4505 6.4505 6.7370 6.7370 6.9262 6.9262 7.4155 7.4155 7.7961 7.7961 11.3918 11.3918 11.4371 11.4371 15.3681 15.3681 15.5430 15.5430 k = 0.4375 0.5443-0.1045 ( 3204 PWs) bands (ev): -6.0260 -6.0260 -6.0040 -6.0040 3.1261 3.1261 3.1512 3.1512 4.2596 4.2596 4.3720 4.3720 5.4860 5.4860 5.5820 5.5820 5.7853 5.7853 5.8681 5.8681 6.0285 6.0285 6.1610 6.1610 6.4149 6.4149 6.4740 6.4740 6.7473 6.7473 6.9737 6.9737 7.3938 7.3938 7.8609 7.8609 11.3991 11.3991 11.4578 11.4578 15.3637 15.3637 15.5805 15.5805 k = 0.4250 0.5443-0.1045 ( 3208 PWs) bands (ev): -6.0294 -6.0294 -6.0031 -6.0031 3.1222 3.1222 3.1514 3.1514 4.2535 4.2535 4.3885 4.3885 5.4469 5.4469 5.5496 5.5496 5.7557 5.7557 5.8610 5.8610 6.0165 6.0165 6.1582 6.1582 6.4335 6.4335 6.4982 6.4982 6.7633 6.7633 7.0197 7.0197 7.3818 7.3818 7.9277 7.9277 11.4089 11.4089 11.4825 11.4825 15.3635 15.3635 15.6206 15.6206 k = 0.4125 0.5443-0.1045 ( 3206 PWs) bands (ev): -6.0330 -6.0330 -6.0024 -6.0024 3.1183 3.1183 3.1512 3.1512 4.2482 4.2482 4.4058 4.4058 5.4034 5.4034 5.5091 5.5091 5.7272 5.7272 5.8539 5.8539 6.0073 6.0073 6.1540 6.1540 6.4548 6.4548 6.5225 6.5225 6.7842 6.7842 7.0605 7.0605 7.3824 7.3824 7.9962 7.9962 11.4211 11.4211 11.5114 11.5114 15.3673 15.3673 15.6634 15.6634 k = 0.4000 0.5443-0.1045 ( 3212 PWs) bands (ev): -6.0367 -6.0367 -6.0020 -6.0020 3.1146 3.1146 3.1506 3.1506 4.2432 4.2432 4.4235 4.4235 5.3558 5.3558 5.4619 5.4619 5.7008 5.7008 5.8453 5.8453 6.0017 6.0017 6.1491 6.1491 6.4779 6.4779 6.5463 6.5463 6.8091 6.8091 7.0926 7.0926 7.3981 7.3981 8.0657 8.0657 11.4357 11.4357 11.5448 11.5448 15.3752 15.3752 15.7083 15.7083 k = 0.3875 0.5443-0.1045 ( 3208 PWs) bands (ev): -6.0406 -6.0406 -6.0017 -6.0017 3.1111 3.1111 3.1496 3.1496 4.2386 4.2386 4.4416 4.4416 5.3050 5.3050 5.4096 5.4096 5.6771 5.6771 5.8344 5.8344 5.9999 5.9999 6.1441 6.1441 6.5022 6.5022 6.5691 6.5691 6.8377 6.8377 7.1149 7.1149 7.4299 7.4299 8.1357 8.1357 11.4526 11.4526 11.5829 11.5829 15.3871 15.3871 15.7552 15.7552 k = 0.3750 0.5443-0.1045 ( 3208 PWs) bands (ev): -6.0446 -6.0446 -6.0017 -6.0017 3.1078 3.1078 3.1484 3.1484 4.2342 4.2342 4.4599 4.4599 5.2515 5.2515 5.3539 5.3539 5.6558 5.6558 5.8212 5.8212 6.0015 6.0015 6.1397 6.1397 6.5268 6.5268 6.5906 6.5906 6.8693 6.8693 7.1294 7.1294 7.4753 7.4753 8.2055 8.2055 11.4717 11.4717 11.6261 11.6261 15.4029 15.4029 15.8035 15.8035 k = 0.3625 0.5443-0.1045 ( 3210 PWs) bands (ev): -6.0487 -6.0487 -6.0019 -6.0019 3.1048 3.1048 3.1469 3.1469 4.2299 4.2299 4.4781 4.4781 5.1961 5.1961 5.2957 5.2957 5.6367 5.6367 5.8062 5.8062 6.0055 6.0055 6.1361 6.1361 6.5513 6.5513 6.6106 6.6106 6.9036 6.9036 7.1395 7.1395 7.5302 7.5302 8.2746 8.2746 11.4929 11.4929 11.6745 11.6745 15.4221 15.4221 15.8528 15.8528 k = 0.3500 0.5443-0.1045 ( 3208 PWs) bands (ev): -6.0529 -6.0529 -6.0023 -6.0023 3.1022 3.1022 3.1453 3.1453 4.2254 4.2254 4.4960 4.4960 5.1396 5.1396 5.2361 5.2361 5.6197 5.6197 5.7903 5.7903 6.0110 6.0110 6.1336 6.1336 6.5751 6.5751 6.6288 6.6288 6.9406 6.9406 7.1487 7.1487 7.5914 7.5914 8.3425 8.3425 11.5161 11.5161 11.7284 11.7284 15.4445 15.4445 15.9024 15.9024 k = 0.3375 0.5443-0.1045 ( 3206 PWs) bands (ev): -6.0572 -6.0572 -6.0028 -6.0028 3.1001 3.1001 3.1436 3.1436 4.2207 4.2207 4.5135 4.5135 5.0824 5.0824 5.1758 5.1758 5.6044 5.6044 5.7742 5.7742 6.0171 6.0171 6.1327 6.1327 6.5978 6.5978 6.6450 6.6450 6.9800 6.9800 7.1591 7.1591 7.6563 7.6563 8.4087 8.4087 11.5413 11.5413 11.7881 11.7881 15.4693 15.4693 15.9514 15.9514 k = 0.3250 0.5443-0.1045 ( 3206 PWs) bands (ev): -6.0616 -6.0616 -6.0035 -6.0035 3.0983 3.0983 3.1419 3.1419 4.2156 4.2156 4.5300 4.5300 5.0250 5.0250 5.1156 5.1156 5.5908 5.5908 5.7583 5.7583 6.0229 6.0229 6.1334 6.1334 6.6187 6.6187 6.6593 6.6593 7.0217 7.0217 7.1722 7.1722 7.7234 7.7234 8.4726 8.4726 11.5683 11.5683 11.8537 11.8537 15.4959 15.4959 15.9985 15.9985 k = 0.3125 0.5443-0.1045 ( 3208 PWs) bands (ev): -6.0660 -6.0660 -6.0044 -6.0044 3.0971 3.0971 3.1403 3.1403 4.2101 4.2101 4.5454 4.5454 4.9679 4.9679 5.0561 5.0561 5.5787 5.5787 5.7431 5.7431 6.0280 6.0280 6.1359 6.1359 6.6376 6.6376 6.6718 6.6718 7.0656 7.0656 7.1886 7.1886 7.7916 7.7916 8.5339 8.5339 11.5969 11.5969 11.9253 11.9253 15.5227 15.5227 16.0421 16.0421 k = 0.3000 0.5443-0.1045 ( 3212 PWs) bands (ev): -6.0704 -6.0704 -6.0055 -6.0055 3.0963 3.0963 3.1389 3.1389 4.2041 4.2041 4.5591 4.5591 4.9115 4.9115 4.9978 4.9978 5.5680 5.5680 5.7290 5.7290 6.0320 6.0320 6.1400 6.1400 6.6538 6.6538 6.6830 6.6830 7.1114 7.1114 7.2089 7.2089 7.8604 7.8604 8.5922 8.5922 11.6271 11.6271 12.0031 12.0031 15.5479 15.5479 16.0793 16.0793 k = 0.2875 0.5443-0.1045 ( 3204 PWs) bands (ev): -6.0749 -6.0749 -6.0066 -6.0066 3.0959 3.0959 3.1378 3.1378 4.1976 4.1976 4.5704 4.5704 4.8564 4.8564 4.9414 4.9414 5.5586 5.5586 5.7164 5.7164 6.0351 6.0351 6.1456 6.1456 6.6663 6.6663 6.6942 6.6942 7.1587 7.1587 7.2334 7.2334 7.9294 7.9294 8.6472 8.6472 11.6586 11.6586 12.0871 12.0871 15.5681 15.5681 16.1057 16.1057 k = 0.2750 0.5443-0.1045 ( 3206 PWs) bands (ev): -6.0793 -6.0793 -6.0079 -6.0079 3.0958 3.0958 3.1372 3.1372 4.1906 4.1906 4.5782 4.5782 4.8030 4.8030 4.8878 4.8878 5.5503 5.5503 5.7053 5.7053 6.0372 6.0372 6.1523 6.1523 6.6747 6.6747 6.7059 6.7059 7.2059 7.2059 7.2629 7.2629 7.9981 7.9981 8.6987 8.6987 11.6911 11.6911 12.1772 12.1772 15.5785 15.5785 16.1146 16.1146 k = 0.2625 0.5443-0.1045 ( 3210 PWs) bands (ev): -6.0837 -6.0837 -6.0093 -6.0093 3.0960 3.0960 3.1372 3.1372 4.1830 4.1830 4.5805 4.5805 4.7523 4.7523 4.8382 4.8382 5.5430 5.5430 5.6958 5.6958 6.0385 6.0385 6.1597 6.1597 6.6794 6.6794 6.7180 6.7180 7.2502 7.2502 7.2999 7.2999 8.0664 8.0664 8.7465 8.7465 11.7245 11.7245 12.2735 12.2735 15.5725 15.5725 16.0968 16.0968 k = 0.2500 0.5443-0.1045 ( 3216 PWs) bands (ev): -6.0881 -6.0881 -6.0107 -6.0107 3.0964 3.0964 3.1378 3.1378 4.1750 4.1750 4.5741 4.5741 4.7057 4.7057 4.7947 4.7947 5.5365 5.5365 5.6883 5.6883 6.0393 6.0393 6.1674 6.1674 6.6814 6.6814 6.7299 6.7299 7.2890 7.2890 7.3462 7.3462 8.1343 8.1343 8.7904 8.7904 11.7585 11.7585 12.3756 12.3756 15.5433 15.5433 16.0460 16.0460 k = 0.2375 0.5443-0.1045 ( 3212 PWs) bands (ev): -6.0923 -6.0923 -6.0122 -6.0122 3.0968 3.0968 3.1394 3.1394 4.1666 4.1666 4.5553 4.5553 4.6639 4.6639 4.7608 4.7608 5.5309 5.5309 5.6829 5.6829 6.0397 6.0397 6.1752 6.1752 6.6817 6.6817 6.7412 6.7412 7.3237 7.3237 7.3997 7.3997 8.2016 8.2016 8.8304 8.8304 11.7926 11.7926 12.4835 12.4835 15.4872 15.4872 15.9644 15.9644 k = 0.2250 0.5443-0.1045 ( 3216 PWs) bands (ev): -6.0965 -6.0965 -6.0138 -6.0138 3.0971 3.0971 3.1419 3.1419 4.1579 4.1579 4.5236 4.5236 4.6251 4.6251 4.7387 4.7387 5.5259 5.5259 5.6796 5.6796 6.0398 6.0398 6.1827 6.1827 6.6807 6.6807 6.7518 6.7518 7.3564 7.3564 7.4575 7.4575 8.2682 8.2682 8.8663 8.8663 11.8266 11.8266 12.5969 12.5969 15.4069 15.4069 15.8607 15.8607 k = 0.2125 0.5443-0.1045 ( 3210 PWs) bands (ev): -6.1006 -6.1006 -6.0154 -6.0154 3.0973 3.0973 3.1454 3.1454 4.1490 4.1490 4.4835 4.4835 4.5863 4.5863 4.7273 4.7273 5.5215 5.5215 5.6785 5.6785 6.0398 6.0398 6.1899 6.1899 6.6789 6.6789 6.7617 6.7617 7.3881 7.3881 7.5180 7.5180 8.3340 8.3340 8.8983 8.8983 11.8600 11.8600 12.7154 12.7154 15.3094 15.3094 15.7437 15.7437 k = 0.2000 0.5443-0.1045 ( 3200 PWs) bands (ev): -6.1046 -6.1046 -6.0170 -6.0170 3.0973 3.0973 3.1500 3.1500 4.1400 4.1400 4.4397 4.4397 4.5473 4.5473 4.7224 4.7224 5.5175 5.5175 5.6794 5.6794 6.0396 6.0396 6.1966 6.1966 6.6765 6.6765 6.7708 6.7708 7.4188 7.4188 7.5803 7.5803 8.3991 8.3991 8.9264 8.9264 11.8925 11.8925 12.8386 12.8386 15.2019 15.2019 15.6204 15.6204 k = 0.1875 0.5443-0.1045 ( 3206 PWs) bands (ev): -6.1084 -6.1084 -6.0186 -6.0186 3.0972 3.0972 3.1555 3.1555 4.1310 4.1310 4.3947 4.3947 4.5088 4.5088 4.7209 4.7209 5.5135 5.5135 5.6821 5.6821 6.0392 6.0392 6.2025 6.2025 6.6736 6.6736 6.7790 6.7790 7.4483 7.4483 7.6438 7.6438 8.4633 8.4633 8.9505 8.9505 11.9235 11.9235 12.9660 12.9660 15.0902 15.0902 15.4954 15.4954 k = 0.1750 0.5443-0.1045 ( 3206 PWs) bands (ev): -6.1120 -6.1120 -6.0202 -6.0202 3.0970 3.0970 3.1619 3.1619 4.1222 4.1222 4.3500 4.3500 4.4714 4.4714 4.7208 4.7208 5.5100 5.5100 5.6866 5.6866 6.0388 6.0388 6.2077 6.2077 6.6706 6.6706 6.7866 6.7866 7.4767 7.4767 7.7081 7.7081 8.5264 8.5264 8.9708 8.9708 11.9526 11.9526 13.0971 13.0971 14.9782 14.9782 15.3719 15.3719 k = 0.1625 0.5443-0.1045 ( 3212 PWs) bands (ev): -6.1155 -6.1155 -6.0217 -6.0217 3.0967 3.0967 3.1690 3.1690 4.1138 4.1138 4.3064 4.3064 4.4356 4.4356 4.7211 4.7211 5.5068 5.5068 5.6927 5.6927 6.0381 6.0381 6.2121 6.2121 6.6675 6.6675 6.7933 6.7933 7.5035 7.5035 7.7726 7.7726 8.5882 8.5882 8.9874 8.9874 11.9793 11.9793 13.2311 13.2311 14.8688 14.8688 15.2523 15.2523 k = 0.1500 0.5443-0.1045 ( 3212 PWs) bands (ev): -6.1188 -6.1188 -6.0232 -6.0232 3.0964 3.0964 3.1767 3.1767 4.1058 4.1058 4.2645 4.2645 4.4016 4.4016 4.7215 4.7215 5.5039 5.5039 5.7001 5.7001 6.0374 6.0374 6.2158 6.2158 6.6645 6.6645 6.7996 6.7996 7.5286 7.5286 7.8370 7.8370 8.6486 8.6486 9.0004 9.0004 12.0032 12.0032 13.3672 13.3672 14.7639 14.7639 15.1385 15.1385 k = 0.1375 0.5443-0.1045 ( 3216 PWs) bands (ev): -6.1219 -6.1219 -6.0247 -6.0247 3.0961 3.0961 3.1850 3.1850 4.0983 4.0983 4.2246 4.2246 4.3696 4.3696 4.7217 4.7217 5.5013 5.5013 5.7084 5.7084 6.0365 6.0365 6.2188 6.2188 6.6616 6.6616 6.8052 6.8052 7.5520 7.5520 7.9007 7.9007 8.7070 8.7070 9.0100 9.0100 12.0241 12.0241 13.5041 13.5041 14.6651 14.6651 15.0324 15.0324 k = 0.1250 0.5443-0.1045 ( 3214 PWs) bands (ev): -6.1247 -6.1247 -6.0260 -6.0260 3.0958 3.0958 3.1935 3.1935 4.0913 4.0913 4.1872 4.1872 4.3396 4.3396 4.7217 4.7217 5.4990 5.4990 5.7175 5.7175 6.0355 6.0355 6.2211 6.2211 6.6589 6.6589 6.8102 6.8102 7.5735 7.5735 7.9631 7.9631 8.7633 8.7633 9.0164 9.0164 12.0416 12.0416 13.6404 13.6404 14.5735 14.5735 14.9360 14.9360 k = 0.1125 0.5443-0.1045 ( 3208 PWs) bands (ev): -6.1274 -6.1274 -6.0273 -6.0273 3.0955 3.0955 3.2023 3.2023 4.0848 4.0848 4.1528 4.1528 4.3118 4.3118 4.7214 4.7214 5.4970 5.4970 5.7270 5.7270 6.0343 6.0343 6.2228 6.2228 6.6565 6.6565 6.8147 6.8147 7.5930 7.5930 8.0237 8.0237 8.8167 8.8167 9.0200 9.0200 12.0557 12.0557 13.7733 13.7733 14.4902 14.4902 14.8520 14.8520 k = 0.1000 0.5443-0.1045 ( 3208 PWs) bands (ev): -6.1298 -6.1298 -6.0285 -6.0285 3.0952 3.0952 3.2110 3.2110 4.0779 4.0779 4.1225 4.1225 4.2862 4.2862 4.7208 4.7208 5.4952 5.4952 5.7367 5.7367 6.0330 6.0330 6.2239 6.2239 6.6543 6.6543 6.8187 6.8187 7.6104 7.6104 8.0818 8.0818 8.8666 8.8666 9.0210 9.0210 12.0663 12.0663 13.8989 13.8989 14.4156 14.4156 14.7843 14.7843 k = 0.0875 0.5443-0.1045 ( 3212 PWs) bands (ev): -6.1319 -6.1319 -6.0295 -6.0295 3.0949 3.0949 3.2195 3.2195 4.0680 4.0680 4.0991 4.0991 4.2627 4.2627 4.7201 4.7201 5.4936 5.4936 5.7461 5.7461 6.0317 6.0317 6.2246 6.2246 6.6523 6.6523 6.8221 6.8221 7.6258 7.6258 8.1366 8.1366 8.9121 8.9121 9.0202 9.0202 12.0736 12.0736 14.0103 14.0103 14.3506 14.3506 14.7394 14.7394 k = 0.0750 0.5443-0.1045 ( 3216 PWs) bands (ev): -6.1337 -6.1337 -6.0305 -6.0305 3.0947 3.0947 3.2275 3.2275 4.0512 4.0512 4.0868 4.0868 4.2416 4.2416 4.7193 4.7193 5.4923 5.4923 5.7551 5.7551 6.0302 6.0302 6.2249 6.2249 6.6507 6.6507 6.8250 6.8250 7.6390 7.6390 8.1873 8.1873 8.9512 8.9512 9.0193 9.0193 12.0781 12.0781 14.0973 14.0973 14.2958 14.2958 14.7262 14.7262 k = 0.0625 0.5443-0.1045 ( 3222 PWs) bands (ev): -6.1353 -6.1353 -6.0313 -6.0313 3.0945 3.0945 3.2349 3.2349 4.0316 4.0316 4.0819 4.0819 4.2230 4.2230 4.7184 4.7184 5.4912 5.4912 5.7633 5.7633 6.0288 6.0288 6.2249 6.2249 6.6492 6.6492 6.8274 6.8274 7.6502 7.6502 8.2330 8.2330 8.9788 8.9788 9.0235 9.0235 12.0802 12.0802 14.1495 14.1495 14.2527 14.2527 14.7527 14.7527 k = 0.0500 0.5443-0.1045 ( 3218 PWs) bands (ev): -6.1366 -6.1366 -6.0320 -6.0320 3.0943 3.0943 3.2414 3.2414 4.0137 4.0137 4.0800 4.0800 4.2070 4.2070 4.7177 4.7177 5.4905 5.4905 5.7705 5.7705 6.0275 6.0275 6.2247 6.2247 6.6481 6.6481 6.8294 6.8294 7.6594 7.6594 8.2728 8.2728 8.9876 8.9876 9.0401 9.0401 12.0806 12.0806 14.1644 14.1644 14.2242 14.2242 14.8162 14.8162 k = 0.0375 0.5443-0.1045 ( 3220 PWs) bands (ev): -6.1377 -6.1377 -6.0325 -6.0325 3.0942 3.0942 3.2467 3.2467 3.9990 3.9990 4.0794 4.0794 4.1940 4.1940 4.7170 4.7170 5.4899 5.4899 5.7764 5.7764 6.0263 6.0263 6.2245 6.2245 6.6473 6.6473 6.8309 6.8309 7.6665 7.6665 8.3054 8.3054 8.9860 8.9860 9.0608 9.0608 12.0800 12.0800 14.1546 14.1546 14.2088 14.2088 14.9013 14.9013 k = 0.0250 0.5443-0.1045 ( 3226 PWs) bands (ev): -6.1384 -6.1384 -6.0329 -6.0329 3.0941 3.0941 3.2507 3.2507 3.9882 3.9882 4.0796 4.0796 4.1841 4.1841 4.7165 4.7165 5.4894 5.4894 5.7808 5.7808 6.0254 6.0254 6.2242 6.2242 6.6467 6.6467 6.8320 6.8320 7.6715 7.6715 8.3297 8.3297 8.9823 8.9823 9.0776 9.0776 12.0791 12.0791 14.1402 14.1402 14.1983 14.1983 14.9888 14.9888 k = 0.0125 0.5443-0.1045 ( 3218 PWs) bands (ev): -6.1388 -6.1388 -6.0331 -6.0331 3.0941 3.0941 3.2532 3.2532 3.9817 3.9817 4.0800 4.0800 4.1781 4.1781 4.7162 4.7162 5.4892 5.4892 5.7836 5.7836 6.0249 6.0249 6.2241 6.2241 6.6464 6.6464 6.8326 6.8326 7.6745 7.6745 8.3447 8.3447 8.9794 8.9794 9.0883 9.0883 12.0783 12.0783 14.1301 14.1301 14.1911 14.1911 15.0574 15.0574 k = 0.0000 0.5443-0.1045 ( 3210 PWs) bands (ev): -6.1390 -6.1390 -6.0332 -6.0332 3.0941 3.0941 3.2540 3.2540 3.9795 3.9795 4.0802 4.0802 4.1761 4.1761 4.7162 4.7162 5.4891 5.4891 5.7845 5.7845 6.0247 6.0247 6.2240 6.2240 6.6464 6.6464 6.8329 6.8329 7.6756 7.6756 8.3499 8.3499 8.9784 8.9784 9.0919 9.0919 12.0780 12.0780 14.1267 14.1267 14.1885 14.1885 15.0843 15.0843 k = 0.0000 0.5443-0.1045 ( 3210 PWs) bands (ev): -6.1390 -6.1390 -6.0332 -6.0332 3.0941 3.0941 3.2540 3.2540 3.9795 3.9795 4.0802 4.0802 4.1761 4.1761 4.7162 4.7162 5.4891 5.4891 5.7845 5.7845 6.0247 6.0247 6.2240 6.2240 6.6464 6.6464 6.8329 6.8329 7.6756 7.6756 8.3499 8.3499 8.9784 8.9784 9.0919 9.0919 12.0780 12.0780 14.1267 14.1267 14.1885 14.1885 15.0843 15.0843 k = 0.0000 0.5467-0.0922 ( 3216 PWs) bands (ev): -6.1387 -6.1387 -6.0333 -6.0333 3.0872 3.0872 3.2588 3.2588 3.9795 3.9795 4.0829 4.0829 4.1759 4.1759 4.7140 4.7140 5.4886 5.4886 5.7819 5.7819 6.0254 6.0254 6.2240 6.2240 6.6462 6.6462 6.8309 6.8309 7.6807 7.6807 8.3540 8.3540 8.9788 8.9788 9.0919 9.0919 12.0741 12.0741 14.1036 14.1036 14.2105 14.2105 15.0899 15.0899 k = 0.0000 0.5490-0.0799 ( 3218 PWs) bands (ev): -6.1379 -6.1379 -6.0336 -6.0336 3.0688 3.0688 3.2709 3.2709 3.9796 3.9796 4.0912 4.0912 4.1757 4.1757 4.7075 4.7075 5.4873 5.4873 5.7746 5.7746 6.0271 6.0271 6.2239 6.2239 6.6459 6.6459 6.8252 6.8252 7.6956 7.6956 8.3664 8.3664 8.9803 8.9803 9.0919 9.0919 12.0627 12.0627 14.0637 14.0637 14.2476 14.2476 15.1064 15.1064 k = 0.0000 0.5514-0.0676 ( 3214 PWs) bands (ev): -6.1366 -6.1366 -6.0341 -6.0341 3.0430 3.0430 3.2865 3.2865 3.9795 3.9795 4.1045 4.1045 4.1754 4.1754 4.6966 4.6966 5.4851 5.4851 5.7635 5.7635 6.0298 6.0298 6.2238 6.2238 6.6455 6.6455 6.8167 6.8167 7.7190 7.7190 8.3872 8.3872 8.9827 8.9827 9.0919 9.0919 12.0437 12.0437 14.0214 14.0214 14.2857 14.2857 15.1332 15.1332 k = 0.0000 0.5538-0.0553 ( 3212 PWs) bands (ev): -6.1348 -6.1348 -6.0347 -6.0347 3.0128 3.0128 3.3030 3.3030 3.9793 3.9793 4.1224 4.1224 4.1752 4.1752 4.6812 4.6812 5.4820 5.4820 5.7500 5.7500 6.0327 6.0327 6.2236 6.2236 6.6449 6.6449 6.8060 6.8060 7.7491 7.7491 8.4163 8.4163 8.9861 8.9861 9.0921 9.0921 12.0175 12.0175 13.9797 13.9797 14.3227 14.3227 15.1696 15.1696 k = 0.0000 0.5561-0.0430 ( 3210 PWs) bands (ev): -6.1325 -6.1325 -6.0356 -6.0356 2.9804 2.9804 3.3187 3.3187 3.9787 3.9787 4.1429 4.1429 4.1764 4.1764 4.6614 4.6614 5.4782 5.4782 5.7356 5.7356 6.0357 6.0357 6.2232 6.2232 6.6442 6.6442 6.7943 6.7943 7.7838 7.7838 8.4537 8.4537 8.9902 8.9902 9.0923 9.0923 11.9844 11.9844 13.9395 13.9395 14.3584 14.3584 15.2143 15.2143 k = 0.0000 0.5585-0.0307 ( 3211 PWs) bands (ev): -6.1298 -6.1298 -6.0366 -6.0366 2.9468 2.9468 3.3332 3.3332 3.9779 3.9779 4.1590 4.1590 4.1848 4.1848 4.6370 4.6370 5.4738 5.4738 5.7217 5.7217 6.0383 6.0383 6.2228 6.2228 6.6432 6.6432 6.7820 6.7820 7.8212 7.8212 8.4990 8.4990 8.9949 8.9949 9.0928 9.0928 11.9448 11.9448 13.9017 13.9017 14.3928 14.3928 15.2660 15.2660 k = 0.0000 0.5608-0.0183 ( 3208 PWs) bands (ev): -6.1266 -6.1266 -6.0378 -6.0378 2.9130 2.9130 3.3460 3.3460 3.9769 3.9769 4.1628 4.1628 4.2074 4.2074 4.6085 4.6085 5.4694 5.4694 5.7095 5.7095 6.0407 6.0407 6.2223 6.2223 6.6422 6.6422 6.7700 6.7700 7.8600 7.8600 8.5516 8.5516 9.0002 9.0002 9.0936 9.0936 11.8993 11.8993 13.8666 13.8666 14.4264 14.4264 15.3228 15.3228 k = 0.0000 0.5632-0.0060 ( 3208 PWs) bands (ev): -6.1231 -6.1231 -6.0392 -6.0392 2.8796 2.8796 3.3571 3.3571 3.9757 3.9757 4.1619 4.1619 4.2352 4.2352 4.5763 4.5763 5.4653 5.4653 5.6996 5.6996 6.0427 6.0427 6.2216 6.2216 6.6410 6.6410 6.7584 6.7584 7.8991 7.8991 8.6105 8.6105 9.0058 9.0058 9.0949 9.0949 11.8486 11.8486 13.8347 13.8347 14.4593 14.4593 15.3806 15.3806 k = 0.0000 0.5656 0.0063 ( 3204 PWs) bands (ev): -6.1193 -6.1193 -6.0406 -6.0406 2.8471 2.8471 3.3666 3.3666 3.9745 3.9745 4.1594 4.1594 4.2634 4.2634 4.5415 4.5415 5.4624 5.4624 5.6924 5.6924 6.0445 6.0445 6.2207 6.2207 6.6397 6.6397 6.7475 6.7475 7.9378 7.9378 8.6744 8.6744 9.0116 9.0116 9.0968 9.0968 11.7934 11.7934 13.8060 13.8060 14.4920 14.4920 15.4208 15.4208 k = 0.0000 0.5679 0.0186 ( 3206 PWs) bands (ev): -6.1153 -6.1153 -6.0420 -6.0420 2.8160 2.8160 3.3745 3.3745 3.9732 3.9732 4.1561 4.1561 4.2884 4.2884 4.5065 4.5065 5.4612 5.4612 5.6881 5.6881 6.0462 6.0462 6.2195 6.2195 6.6383 6.6383 6.7374 6.7374 7.9759 7.9759 8.7415 8.7415 9.0175 9.0175 9.0998 9.0998 11.7348 11.7348 13.7805 13.7805 14.5247 14.5247 15.4056 15.4056 k = 0.0000 0.5703 0.0309 ( 3192 PWs) bands (ev): -6.1112 -6.1112 -6.0434 -6.0434 2.7865 2.7865 3.3809 3.3809 3.9721 3.9721 4.1522 4.1522 4.3053 4.3053 4.4759 4.4759 5.4625 5.4625 5.6868 5.6868 6.0480 6.0480 6.2182 6.2182 6.6367 6.6367 6.7282 6.7282 8.0134 8.0134 8.8096 8.8096 9.0236 9.0236 9.1040 9.1040 11.6736 11.6736 13.7583 13.7583 14.5576 14.5576 15.3643 15.3643 k = 0.0000 0.5727 0.0432 ( 3194 PWs) bands (ev): -6.1073 -6.1073 -6.0446 -6.0446 2.7590 2.7590 3.3856 3.3856 3.9709 3.9709 4.1477 4.1477 4.3057 4.3057 4.4581 4.4581 5.4666 5.4666 5.6880 5.6880 6.0498 6.0498 6.2164 6.2164 6.6350 6.6350 6.7195 6.7195 8.0504 8.0504 8.8757 8.8757 9.0306 9.0306 9.1100 9.1100 11.6110 11.6110 13.7389 13.7389 14.5905 14.5905 15.3192 15.3192 k = 0.0000 0.5750 0.0555 ( 3192 PWs) bands (ev): -6.1037 -6.1037 -6.0453 -6.0453 2.7337 2.7337 3.3887 3.3887 3.9698 3.9698 4.1427 4.1427 4.2845 4.2845 4.4584 4.4584 5.4738 5.4738 5.6917 5.6917 6.0518 6.0518 6.2144 6.2144 6.6331 6.6331 6.7116 6.7116 8.0870 8.0870 8.9345 8.9345 9.0411 9.0411 9.1188 9.1188 11.5481 11.5481 13.7224 13.7224 14.6234 14.6234 15.2748 15.2748 k = 0.0000 0.5774 0.0678 ( 3191 PWs) bands (ev): -6.1009 -6.1009 -6.0453 -6.0453 2.7109 2.7109 3.3900 3.3900 3.9687 3.9687 4.1370 4.1370 4.2487 4.2487 4.4706 4.4706 5.4841 5.4841 5.6977 5.6977 6.0540 6.0540 6.2120 6.2120 6.6311 6.6311 6.7044 6.7044 8.1234 8.1234 8.9762 8.9762 9.0603 9.0603 9.1328 9.1328 11.4861 11.4861 13.7083 13.7083 14.6562 14.6562 15.2329 15.2329 k = 0.0000 0.5798 0.0801 ( 3190 PWs) bands (ev): -6.0991 -6.0991 -6.0443 -6.0443 2.6906 2.6906 3.3895 3.3895 3.9677 3.9677 4.1303 4.1303 4.2070 4.2070 4.4870 4.4870 5.4976 5.4976 5.7060 5.7060 6.0564 6.0564 6.2093 6.2093 6.6288 6.6288 6.6977 6.6977 8.1599 8.1599 8.9958 8.9958 9.0859 9.0859 9.1576 9.1576 11.4265 11.4265 13.6965 13.6965 14.6883 14.6883 15.1944 15.1944 k = 0.0000 0.5821 0.0925 ( 3187 PWs) bands (ev): -6.0987 -6.0987 -6.0420 -6.0420 2.6732 2.6732 3.3870 3.3870 3.9666 3.9666 4.1202 4.1202 4.1665 4.1665 4.5037 4.5037 5.5137 5.5137 5.7163 5.7163 6.0589 6.0589 6.2064 6.2064 6.6263 6.6263 6.6917 6.6917 8.1965 8.1965 9.0026 9.0026 9.1052 9.1052 9.1948 9.1948 11.3705 11.3705 13.6866 13.6866 14.7193 14.7193 15.1600 15.1600 k = 0.0000 0.5845 0.1048 ( 3188 PWs) bands (ev): -6.0997 -6.0997 -6.0384 -6.0384 2.6586 2.6586 3.3821 3.3821 3.9654 3.9654 4.0976 4.0976 4.1391 4.1391 4.5191 4.5191 5.5321 5.5321 5.7286 5.7286 6.0614 6.0614 6.2033 6.2033 6.6236 6.6236 6.6862 6.6862 8.2335 8.2335 9.0042 9.0042 9.1179 9.1179 9.2353 9.2353 11.3196 11.3196 13.6783 13.6783 14.7483 14.7483 15.1303 15.1303 k = 0.0000 0.5868 0.1171 ( 3195 PWs) bands (ev): -6.1020 -6.1020 -6.0336 -6.0336 2.6470 2.6470 3.3747 3.3747 3.9638 3.9638 4.0613 4.0613 4.1279 4.1279 4.5326 4.5326 5.5520 5.5520 5.7427 5.7427 6.0637 6.0637 6.2000 6.2000 6.6205 6.6205 6.6813 6.6813 8.2709 8.2709 9.0031 9.0031 9.1273 9.1273 9.2713 9.2713 11.2750 11.2750 13.6714 13.6714 14.7744 14.7744 15.1061 15.1061 k = 0.0000 0.5892 0.1294 ( 3203 PWs) bands (ev): -6.1055 -6.1055 -6.0279 -6.0279 2.6385 2.6385 3.3645 3.3645 3.9616 3.9616 4.0233 4.0233 4.1221 4.1221 4.5440 4.5440 5.5728 5.5728 5.7585 5.7585 6.0659 6.0659 6.1966 6.1966 6.6173 6.6173 6.6769 6.6769 8.3088 8.3088 9.0003 9.0003 9.1349 9.1349 9.2991 9.2991 11.2380 11.2380 13.6654 13.6654 14.7965 14.7965 15.0877 15.0877 k = 0.0000 0.5916 0.1417 ( 3203 PWs) bands (ev): -6.1100 -6.1100 -6.0214 -6.0214 2.6331 2.6331 3.3515 3.3515 3.9585 3.9585 3.9885 3.9885 4.1185 4.1185 4.5535 4.5535 5.5938 5.5938 5.7759 5.7759 6.0677 6.0677 6.1933 6.1933 6.6138 6.6138 6.6731 6.6731 8.3472 8.3472 8.9964 8.9964 9.1412 9.1412 9.3166 9.3166 11.2094 11.2094 13.6602 13.6602 14.8134 14.8134 15.0756 15.0756 k = 0.0000 0.5939 0.1540 ( 3205 PWs) bands (ev): -6.1154 -6.1154 -6.0143 -6.0143 2.6309 2.6309 3.3355 3.3355 3.9493 3.9493 3.9630 3.9630 4.1164 4.1164 4.5612 4.5612 5.6143 5.6143 5.7946 5.7946 6.0692 6.0692 6.1903 6.1903 6.6102 6.6102 6.6698 6.6698 8.3861 8.3861 8.9915 8.9915 9.1463 9.1463 9.3230 9.3230 11.1899 11.1899 13.6554 13.6554 14.8244 14.8244 15.0694 15.0694 k = 0.0000 0.5963 0.1663 ( 3202 PWs) bands (ev): -6.1214 -6.1214 -6.0069 -6.0069 2.6319 2.6319 3.3168 3.3168 3.9261 3.9261 3.9553 3.9553 4.1159 4.1159 4.5676 4.5676 5.6338 5.6338 5.8142 5.8142 6.0702 6.0702 6.1876 6.1876 6.6065 6.6065 6.6671 6.6671 8.4255 8.4255 8.9855 8.9855 9.1501 9.1501 9.3182 9.3182 11.1796 11.1796 13.6507 13.6507 14.8291 14.8291 15.0681 15.0681 k = 0.5000 0.4923 0.3754 ( 3194 PWs) bands (ev): -5.9890 -5.9890 -5.9885 -5.9885 3.1673 3.1673 3.1823 3.1823 3.8471 3.8471 3.8611 3.8611 5.4998 5.4998 5.5348 5.5348 5.8354 5.8354 5.8815 5.8815 6.1866 6.1866 6.2112 6.2112 6.4035 6.4035 6.5072 6.5072 6.8339 6.8339 6.8398 6.8398 7.5409 7.5409 7.7038 7.7038 12.6399 12.6399 12.6935 12.6935 15.5911 15.5911 15.7272 15.7272 k = 0.5000 0.4797 0.3754 ( 3200 PWs) bands (ev): -5.9911 -5.9911 -5.9906 -5.9906 3.1647 3.1647 3.1838 3.1838 3.8399 3.8399 3.8571 3.8571 5.4812 5.4812 5.5150 5.5150 5.8193 5.8193 5.8727 5.8727 6.1730 6.1730 6.2020 6.2020 6.4009 6.4009 6.4983 6.4983 6.8591 6.8591 6.8677 6.8677 7.5933 7.5933 7.7630 7.7630 12.6801 12.6801 12.7386 12.7386 15.5167 15.5167 15.6546 15.6546 k = 0.5000 0.4670 0.3754 ( 3202 PWs) bands (ev): -5.9938 -5.9938 -5.9933 -5.9933 3.1611 3.1611 3.1840 3.1840 3.8350 3.8350 3.8551 3.8551 5.4579 5.4579 5.4903 5.4903 5.8027 5.8027 5.8638 5.8638 6.1577 6.1577 6.1903 6.1903 6.4020 6.4020 6.4916 6.4916 6.8880 6.8880 6.8987 6.8987 7.6515 7.6515 7.8265 7.8265 12.7214 12.7214 12.7848 12.7848 15.4426 15.4426 15.5820 15.5820 k = 0.5000 0.4544 0.3754 ( 3202 PWs) bands (ev): -5.9970 -5.9970 -5.9965 -5.9965 3.1563 3.1563 3.1828 3.1828 3.8324 3.8324 3.8553 3.8553 5.4302 5.4302 5.4608 5.4608 5.7867 5.7867 5.8556 5.8556 6.1419 6.1419 6.1765 6.1765 6.4056 6.4056 6.4868 6.4868 6.9202 6.9202 6.9327 6.9327 7.7142 7.7142 7.8932 7.8932 12.7635 12.7635 12.8320 12.8320 15.3691 15.3691 15.5100 15.5100 k = 0.5000 0.4418 0.3754 ( 3198 PWs) bands (ev): -6.0007 -6.0007 -6.0001 -6.0001 3.1502 3.1502 3.1800 3.1800 3.8325 3.8325 3.8576 3.8576 5.3985 5.3985 5.4269 5.4269 5.7719 5.7719 5.8484 5.8484 6.1263 6.1263 6.1614 6.1614 6.4106 6.4106 6.4838 6.4838 6.9555 6.9555 6.9695 6.9695 7.7807 7.7807 7.9625 7.9625 12.8060 12.8060 12.8797 12.8797 15.2967 15.2967 15.4392 15.4392 k = 0.5000 0.4292 0.3754 ( 3194 PWs) bands (ev): -6.0048 -6.0048 -6.0043 -6.0043 3.1428 3.1428 3.1752 3.1752 3.8351 3.8351 3.8620 3.8620 5.3634 5.3634 5.3891 5.3891 5.7589 5.7589 5.8423 5.8423 6.1115 6.1115 6.1457 6.1457 6.4166 6.4166 6.4821 6.4821 6.9934 6.9934 7.0087 7.0087 7.8498 7.8498 8.0338 8.0338 12.8486 12.8486 12.9275 12.9275 15.2262 15.2262 15.3702 15.3702 k = 0.5000 0.4166 0.3754 ( 3194 PWs) bands (ev): -6.0094 -6.0094 -6.0089 -6.0089 3.1340 3.1340 3.1686 3.1686 3.8404 3.8404 3.8685 3.8685 5.3255 5.3255 5.3483 5.3483 5.7476 5.7476 5.8373 5.8373 6.0974 6.0974 6.1298 6.1298 6.4230 6.4230 6.4814 6.4814 7.0338 7.0338 7.0502 7.0502 7.9211 7.9211 8.1064 8.1064 12.8908 12.8908 12.9750 12.9750 15.1580 15.1580 15.3036 15.3036 k = 0.5000 0.4039 0.3754 ( 3192 PWs) bands (ev): -6.0144 -6.0144 -6.0139 -6.0139 3.1238 3.1238 3.1600 3.1600 3.8482 3.8482 3.8770 3.8770 5.2857 5.2857 5.3052 5.3052 5.7382 5.7382 5.8334 5.8334 6.0843 6.0843 6.1143 6.1143 6.4296 6.4296 6.4815 6.4815 7.0765 7.0765 7.0938 7.0938 7.9937 7.9937 8.1799 8.1799 12.9319 12.9319 13.0215 13.0215 15.0932 15.0932 15.2404 15.2404 k = 0.5000 0.3913 0.3754 ( 3186 PWs) bands (ev): -6.0198 -6.0198 -6.0193 -6.0193 3.1122 3.1122 3.1494 3.1494 3.8585 3.8585 3.8873 3.8873 5.2446 5.2446 5.2607 5.2607 5.7305 5.7305 5.8304 5.8304 6.0720 6.0720 6.0995 6.0995 6.4362 6.4362 6.4822 6.4822 7.1214 7.1214 7.1394 7.1394 8.0672 8.0672 8.2538 8.2538 12.9714 12.9714 13.0661 13.0661 15.0327 15.0327 15.1813 15.1813 k = 0.5000 0.3787 0.3754 ( 3190 PWs) bands (ev): -6.0256 -6.0256 -6.0251 -6.0251 3.0992 3.0992 3.1370 3.1370 3.8710 3.8710 3.8992 3.8992 5.2027 5.2027 5.2155 5.2155 5.7242 5.7242 5.8282 5.8282 6.0605 6.0605 6.0852 6.0852 6.4428 6.4428 6.4832 6.4832 7.1683 7.1683 7.1869 7.1869 8.1410 8.1410 8.3276 8.3276 13.0083 13.0083 13.1079 13.1079 14.9774 14.9774 15.1274 15.1274 k = 0.5000 0.3661 0.3754 ( 3188 PWs) bands (ev): -6.0317 -6.0317 -6.0311 -6.0311 3.0850 3.0850 3.1229 3.1229 3.8854 3.8854 3.9126 3.9126 5.1608 5.1608 5.1703 5.1703 5.7194 5.7194 5.8265 5.8265 6.0496 6.0496 6.0719 6.0719 6.4493 6.4493 6.4846 6.4846 7.2172 7.2172 7.2362 7.2362 8.2147 8.2147 8.4011 8.4011 13.0417 13.0417 13.1458 13.1458 14.9290 14.9290 15.0799 15.0799 k = 0.5000 0.3534 0.3754 ( 3190 PWs) bands (ev): -6.0380 -6.0380 -6.0375 -6.0375 3.0696 3.0696 3.1071 3.1071 3.9016 3.9016 3.9273 3.9273 5.1193 5.1193 5.1256 5.1256 5.7157 5.7157 5.8253 5.8253 6.0395 6.0395 6.0595 6.0595 6.4556 6.4556 6.4862 6.4862 7.2681 7.2681 7.2872 7.2872 8.2878 8.2878 8.4737 8.4737 13.0705 13.0705 13.1784 13.1784 14.8886 14.8886 15.0400 15.0400 k = 0.5000 0.3408 0.3754 ( 3180 PWs) bands (ev): -6.0446 -6.0446 -6.0441 -6.0441 3.0531 3.0531 3.0899 3.0899 3.9191 3.9191 3.9429 3.9429 5.0785 5.0785 5.0817 5.0817 5.7133 5.7133 5.8246 5.8246 6.0299 6.0299 6.0481 6.0481 6.4619 6.4619 6.4882 6.4882 7.3209 7.3209 7.3400 7.3400 8.3601 8.3601 8.5452 8.5452 13.0936 13.0936 13.2043 13.2043 14.8581 14.8581 15.0090 15.0090 k = 0.5000 0.3282 0.3754 ( 3182 PWs) bands (ev): -6.0514 -6.0514 -6.0509 -6.0509 3.0356 3.0356 3.0715 3.0715 3.9378 3.9378 3.9592 3.9592 5.0388 5.0388 5.0391 5.0391 5.7119 5.7119 5.8241 5.8241 6.0209 6.0209 6.0376 6.0376 6.4681 6.4681 6.4903 6.4903 7.3755 7.3755 7.3944 7.3944 8.4311 8.4311 8.6152 8.6152 13.1097 13.1097 13.2219 13.2219 14.8388 14.8388 14.9882 14.9882 k = 0.5000 0.3156 0.3754 ( 3184 PWs) bands (ev): -6.0584 -6.0584 -6.0579 -6.0579 3.0173 3.0173 3.0521 3.0521 3.9572 3.9572 3.9761 3.9761 4.9980 4.9980 5.0004 5.0004 5.7115 5.7115 5.8238 5.8238 6.0123 6.0123 6.0279 6.0279 6.4741 6.4741 6.4926 6.4926 7.4320 7.4320 7.4504 7.4504 8.5007 8.5007 8.6835 8.6835 13.1179 13.1179 13.2302 13.2302 14.8322 14.8322 14.9788 14.9788 k = 0.5000 0.3029 0.3754 ( 3184 PWs) bands (ev): -6.0654 -6.0654 -6.0649 -6.0649 2.9984 2.9984 3.0318 3.0318 3.9772 3.9772 3.9932 3.9932 4.9586 4.9586 4.9637 4.9637 5.7120 5.7120 5.8238 5.8238 6.0042 6.0042 6.0192 6.0192 6.4799 6.4799 6.4951 6.4951 7.4903 7.4903 7.5080 7.5080 8.5684 8.5684 8.7498 8.7498 13.1173 13.1173 13.2281 13.2281 14.8393 14.8393 14.9817 14.9817 k = 0.5000 0.2903 0.3754 ( 3182 PWs) bands (ev): -6.0726 -6.0726 -6.0721 -6.0721 2.9788 2.9788 3.0108 3.0108 3.9973 3.9973 4.0103 4.0103 4.9212 4.9212 4.9288 4.9288 5.7135 5.7135 5.8239 5.8239 5.9965 5.9965 6.0112 6.0112 6.4857 6.4857 6.4977 6.4977 7.5506 7.5506 7.5672 7.5672 8.6340 8.6340 8.8140 8.8140 13.1074 13.1074 13.2153 13.2153 14.8605 14.8605 14.9974 14.9974 k = 0.5000 0.2777 0.3754 ( 3184 PWs) bands (ev): -6.0798 -6.0798 -6.0793 -6.0793 2.9589 2.9589 2.9893 2.9893 4.0174 4.0174 4.0272 4.0272 4.8858 4.8858 4.8958 4.8958 5.7159 5.7159 5.8241 5.8241 5.9891 5.9891 6.0040 6.0040 6.4913 6.4913 6.5005 6.5005 7.6126 7.6126 7.6279 7.6279 8.6974 8.6974 8.8756 8.8756 13.0882 13.0882 13.1919 13.1919 14.8958 14.8958 15.0262 15.0262 k = 0.5000 0.2651 0.3754 ( 3176 PWs) bands (ev): -6.0870 -6.0870 -6.0866 -6.0866 2.9388 2.9388 2.9675 2.9675 4.0371 4.0371 4.0438 4.0438 4.8526 4.8526 4.8649 4.8649 5.7192 5.7192 5.8246 5.8246 5.9821 5.9821 5.9976 5.9976 6.4968 6.4968 6.5035 6.5035 7.6765 7.6765 7.6902 7.6902 8.7582 8.7582 8.9346 8.9346 13.0600 13.0600 13.1587 13.1587 14.9444 14.9444 15.0677 15.0677 k = 0.5000 0.2525 0.3754 ( 3178 PWs) bands (ev): -6.0942 -6.0942 -6.0937 -6.0937 2.9185 2.9185 2.9456 2.9456 4.0562 4.0562 4.0598 4.0598 4.8215 4.8215 4.8360 4.8360 5.7232 5.7232 5.8251 5.8251 5.9754 5.9754 5.9917 5.9917 6.5021 6.5021 6.5065 6.5065 7.7420 7.7420 7.7538 7.7538 8.8163 8.8163 8.9908 8.9908 13.0234 13.0234 13.1167 13.1167 15.0054 15.0054 15.1212 15.1212 k = 0.5000 0.2398 0.3754 ( 3184 PWs) bands (ev): -6.1013 -6.1013 -6.1008 -6.1008 2.8982 2.8982 2.9236 2.9236 4.0745 4.0745 4.0749 4.0749 4.7928 4.7928 4.8093 4.8093 5.7279 5.7279 5.8258 5.8258 5.9690 5.9690 5.9862 5.9862 6.5072 6.5072 6.5096 6.5096 7.8092 7.8092 7.8187 7.8187 8.8716 8.8716 9.0439 9.0439 12.9794 12.9794 13.0671 13.0671 15.0775 15.0775 15.1860 15.1860 k = 0.5000 0.2272 0.3754 ( 3178 PWs) bands (ev): -6.1083 -6.1083 -6.1078 -6.1078 2.8781 2.8781 2.9018 2.9018 4.0893 4.0893 4.0918 4.0918 4.7665 4.7665 4.7848 4.7848 5.7335 5.7335 5.8267 5.8267 5.9629 5.9629 5.9813 5.9813 6.5122 6.5122 6.5128 6.5128 7.8780 7.8780 7.8849 7.8849 8.9239 8.9239 9.0940 9.0940 12.9289 12.9289 13.0113 13.0113 15.1595 15.1595 15.2609 15.2609 k = 0.5000 0.2146 0.3754 ( 3176 PWs) bands (ev): -6.1151 -6.1151 -6.1147 -6.1147 2.8582 2.8582 2.8804 2.8804 4.1026 4.1026 4.1079 4.1079 4.7425 4.7425 4.7625 4.7625 5.7397 5.7397 5.8278 5.8278 5.9570 5.9570 5.9768 5.9768 6.5160 6.5160 6.5169 6.5169 7.9481 7.9481 7.9522 7.9522 8.9731 8.9731 9.1407 9.1407 12.8731 12.8731 12.9504 12.9504 15.2500 15.2500 15.3448 15.3448 k = 0.5000 0.2020 0.3754 ( 3174 PWs) bands (ev): -6.1217 -6.1217 -6.1214 -6.1214 2.8388 2.8388 2.8593 2.8593 4.1148 4.1148 4.1227 4.1227 4.7209 4.7209 4.7423 4.7423 5.7465 5.7465 5.8290 5.8290 5.9514 5.9514 5.9726 5.9726 6.5192 6.5192 6.5214 6.5214 8.0194 8.0194 8.0204 8.0204 9.0190 9.0190 9.1841 9.1841 12.8129 12.8129 12.8856 12.8856 15.3478 15.3478 15.4365 15.4365 k = 0.5000 0.1893 0.3754 ( 3176 PWs) bands (ev): -6.1282 -6.1282 -6.1278 -6.1278 2.8199 2.8199 2.8389 2.8389 4.1258 4.1258 4.1360 4.1360 4.7016 4.7016 4.7241 4.7241 5.7537 5.7537 5.8303 5.8303 5.9460 5.9460 5.9685 5.9685 6.5223 6.5223 6.5257 6.5257 8.0892 8.0892 8.0916 8.0916 9.0615 9.0615 9.2238 9.2238 12.7495 12.7495 12.8179 12.8179 15.4518 15.4518 15.5348 15.5348 k = 0.5000 0.1767 0.3754 ( 3174 PWs) bands (ev): -6.1343 -6.1343 -6.1340 -6.1340 2.8017 2.8017 2.8191 2.8191 4.1357 4.1357 4.1478 4.1478 4.6847 4.6847 4.7080 4.7080 5.7614 5.7614 5.8319 5.8319 5.9409 5.9409 5.9647 5.9647 6.5255 6.5255 6.5297 6.5297 8.1585 8.1585 8.1646 8.1646 9.1006 9.1006 9.2600 9.2600 12.6839 12.6839 12.7483 12.7483 15.5606 15.5606 15.6383 15.6383 k = 0.5000 0.1641 0.3754 ( 3176 PWs) bands (ev): -6.1402 -6.1402 -6.1399 -6.1399 2.7842 2.7842 2.8002 2.8002 4.1443 4.1443 4.1580 4.1580 4.6700 4.6700 4.6937 4.6937 5.7696 5.7696 5.8335 5.8335 5.9360 5.9360 5.9611 5.9611 6.5286 6.5286 6.5335 6.5335 8.2278 8.2278 8.2378 8.2378 9.1362 9.1362 9.2923 9.2923 12.6170 12.6170 12.6777 12.6777 15.6732 15.6732 15.7455 15.7455 k = 0.5000 0.1515 0.3754 ( 3172 PWs) bands (ev): -6.1458 -6.1458 -6.1455 -6.1455 2.7677 2.7677 2.7822 2.7822 4.1519 4.1519 4.1667 4.1667 4.6575 4.6575 4.6813 4.6813 5.7780 5.7780 5.8353 5.8353 5.9314 5.9314 5.9576 5.9576 6.5317 6.5317 6.5370 6.5370 8.2970 8.2970 8.3110 8.3110 9.1683 9.1683 9.3208 9.3208 12.5497 12.5497 12.6070 12.6070 15.7878 15.7878 15.8548 15.8548 k = 0.5000 0.1389 0.3754 ( 3174 PWs) bands (ev): -6.1510 -6.1510 -6.1507 -6.1507 2.7521 2.7521 2.7652 2.7652 4.1584 4.1584 4.1738 4.1738 4.6470 4.6470 4.6704 4.6704 5.7865 5.7865 5.8372 5.8372 5.9270 5.9270 5.9540 5.9540 6.5346 6.5346 6.5402 6.5402 8.3655 8.3655 8.3836 8.3836 9.1968 9.1968 9.3453 9.3453 12.4830 12.4830 12.5370 12.5370 15.9027 15.9027 15.9638 15.9638 k = 0.5000 0.1262 0.3754 ( 3172 PWs) bands (ev): -6.1559 -6.1559 -6.1556 -6.1556 2.7376 2.7376 2.7493 2.7493 4.1639 4.1639 4.1795 4.1795 4.6385 4.6385 4.6612 4.6612 5.7951 5.7951 5.8391 5.8391 5.9230 5.9230 5.9505 5.9505 6.5374 6.5374 6.5431 6.5431 8.4328 8.4328 8.4550 8.4550 9.2219 9.2219 9.3657 9.3657 12.4179 12.4179 12.4685 12.4685 16.0152 16.0152 16.0694 16.0694 k = 0.5000 0.1136 0.3754 ( 3174 PWs) bands (ev): -6.1604 -6.1604 -6.1601 -6.1601 2.7242 2.7242 2.7347 2.7347 4.1685 4.1685 4.1838 4.1838 4.6316 4.6316 4.6532 4.6532 5.8036 5.8036 5.8411 5.8411 5.9192 5.9192 5.9469 5.9469 6.5401 6.5401 6.5457 6.5457 8.4985 8.4985 8.5246 8.5246 9.2435 9.2435 9.3818 9.3818 12.3553 12.3553 12.4023 12.4023 16.1216 16.1216 16.1673 16.1673 k = 0.5000 0.1010 0.3754 ( 3180 PWs) bands (ev): -6.1644 -6.1644 -6.1642 -6.1642 2.7121 2.7121 2.7213 2.7213 4.1723 4.1723 4.1870 4.1870 4.6263 4.6263 4.6463 4.6463 5.8119 5.8119 5.8431 5.8431 5.9158 5.9158 5.9431 5.9431 6.5426 6.5426 6.5479 6.5479 8.5618 8.5618 8.5915 8.5915 9.2619 9.2619 9.3937 9.3937 12.2960 12.2960 12.3394 12.3394 16.2168 16.2168 16.2523 16.2523 k = 0.5000 0.0884 0.3754 ( 3186 PWs) bands (ev): -6.1680 -6.1680 -6.1679 -6.1679 2.7013 2.7013 2.7093 2.7093 4.1755 4.1755 4.1892 4.1892 4.6223 4.6223 4.6405 4.6405 5.8198 5.8198 5.8450 5.8450 5.9128 5.9128 5.9393 5.9393 6.5449 6.5449 6.5499 6.5499 8.6222 8.6222 8.6548 8.6548 9.2772 9.2772 9.4013 9.4013 12.2412 12.2412 12.2805 12.2805 16.2946 16.2946 16.3188 16.3188 k = 0.5000 0.0757 0.3754 ( 3188 PWs) bands (ev): -6.1712 -6.1712 -6.1711 -6.1711 2.6919 2.6919 2.6987 2.6987 4.1782 4.1782 4.1905 4.1905 4.6195 4.6195 4.6356 4.6356 5.8273 5.8273 5.8469 5.8469 5.9104 5.9104 5.9354 5.9354 6.5469 6.5469 6.5515 6.5515 8.6789 8.6789 8.7133 8.7133 9.2900 9.2900 9.4046 9.4046 12.1918 12.1918 12.2266 12.2266 16.3499 16.3499 16.3638 16.3638 k = 0.5000 0.0631 0.3754 ( 3190 PWs) bands (ev): -6.1739 -6.1739 -6.1738 -6.1738 2.6840 2.6840 2.6896 2.6896 4.1805 4.1805 4.1911 4.1911 4.6176 4.6176 4.6314 4.6314 5.8341 5.8341 5.8488 5.8488 5.9085 5.9085 5.9314 5.9314 6.5488 6.5488 6.5528 6.5528 8.7309 8.7309 8.7656 8.7656 9.3009 9.3009 9.4036 9.4036 12.1486 12.1486 12.1786 12.1786 16.3825 16.3825 16.3887 16.3887 k = 0.5000 0.0505 0.3754 ( 3188 PWs) bands (ev): -6.1762 -6.1762 -6.1761 -6.1761 2.6775 2.6775 2.6819 2.6819 4.1825 4.1825 4.1912 4.1912 4.6167 4.6167 4.6279 4.6279 5.8401 5.8401 5.8504 5.8504 5.9074 5.9074 5.9273 5.9273 6.5505 6.5505 6.5538 6.5538 8.7774 8.7774 8.8102 8.8102 9.3106 9.3106 9.3989 9.3989 12.1126 12.1126 12.1373 12.1373 16.3973 16.3973 16.3992 16.3992 k = 0.5000 0.0379 0.3754 ( 3190 PWs) bands (ev): -6.1779 -6.1779 -6.1778 -6.1778 2.6725 2.6725 2.6758 2.6758 4.1841 4.1841 4.1909 4.1909 4.6164 4.6164 4.6249 4.6249 5.8451 5.8451 5.8518 5.8518 5.9071 5.9071 5.9232 5.9232 6.5519 6.5519 6.5544 6.5544 8.8170 8.8170 8.8454 8.8454 9.3201 9.3201 9.3907 9.3907 12.0844 12.0844 12.1034 12.1034 16.4012 16.4012 16.4013 16.4013 k = 0.5000 0.0252 0.3754 ( 3182 PWs) bands (ev): -6.1792 -6.1792 -6.1791 -6.1791 2.6691 2.6691 2.6713 2.6713 4.1857 4.1857 4.1902 4.1902 4.6167 4.6167 4.6225 4.6225 5.8489 5.8489 5.8528 5.8528 5.9079 5.9079 5.9192 5.9192 6.5531 6.5531 6.5548 6.5548 8.8487 8.8487 8.8698 8.8698 9.3303 9.3303 9.3799 9.3799 12.0648 12.0648 12.0777 12.0777 16.3997 16.3997 16.4004 16.4004 k = 0.5000 0.0126 0.3754 ( 3178 PWs) bands (ev): -6.1799 -6.1799 -6.1799 -6.1799 2.6673 2.6673 2.6684 2.6684 4.1871 4.1871 4.1894 4.1894 4.6175 4.6175 4.6204 4.6204 5.8515 5.8515 5.8532 5.8532 5.9096 5.9096 5.9155 5.9155 6.5540 6.5540 6.5548 6.5548 8.8709 8.8709 8.8823 8.8823 9.3417 9.3417 9.3674 9.3674 12.0542 12.0542 12.0607 12.0607 16.3979 16.3979 16.3983 16.3983 k = 0.5000-0.0000 0.3754 ( 3180 PWs) bands (ev): -6.1802 -6.1802 -6.1802 -6.1802 2.6670 2.6670 2.6670 2.6670 4.1883 4.1883 4.1883 4.1883 4.6187 4.6187 4.6187 4.6187 5.8528 5.8528 5.8528 5.8528 5.9122 5.9122 5.9122 5.9122 6.5546 6.5546 6.5546 6.5546 8.8825 8.8825 8.8825 8.8825 9.3543 9.3543 9.3543 9.3543 12.0529 12.0529 12.0529 12.0529 16.3973 16.3973 16.3973 16.3973 k = 0.5000-0.0000 0.3754 ( 3180 PWs) bands (ev): -6.1802 -6.1802 -6.1802 -6.1802 2.6670 2.6670 2.6670 2.6670 4.1883 4.1883 4.1883 4.1883 4.6187 4.6187 4.6187 4.6187 5.8528 5.8528 5.8528 5.8528 5.9122 5.9122 5.9122 5.9122 6.5546 6.5546 6.5546 6.5546 8.8825 8.8825 8.8825 8.8825 9.3543 9.3543 9.3543 9.3543 12.0529 12.0529 12.0529 12.0529 16.3973 16.3973 16.3973 16.3973 k = 0.5000-0.0000 0.3628 ( 3180 PWs) bands (ev): -6.1803 -6.1803 -6.1803 -6.1803 2.6687 2.6687 2.6688 2.6688 4.1879 4.1879 4.1885 4.1885 4.6184 4.6184 4.6189 4.6189 5.8510 5.8510 5.8527 5.8527 5.9133 5.9133 5.9138 5.9138 6.5523 6.5523 6.5557 6.5557 8.8749 8.8749 8.8879 8.8879 9.3424 9.3424 9.3569 9.3569 12.0564 12.0564 12.0601 12.0601 16.3797 16.3797 16.3958 16.3958 k = 0.5000-0.0000 0.3503 ( 3180 PWs) bands (ev): -6.1807 -6.1807 -6.1807 -6.1807 2.6739 2.6739 2.6741 2.6741 4.1873 4.1873 4.1886 4.1886 4.6180 4.6180 4.6189 4.6189 5.8474 5.8474 5.8508 5.8508 5.9169 5.9169 5.9177 5.9177 6.5489 6.5489 6.5556 6.5556 8.8650 8.8650 8.8911 8.8911 9.3215 9.3215 9.3505 9.3505 12.0707 12.0707 12.0779 12.0779 16.3447 16.3447 16.3754 16.3754 k = 0.5000-0.0000 0.3378 ( 3180 PWs) bands (ev): -6.1814 -6.1814 -6.1814 -6.1814 2.6824 2.6824 2.6828 2.6828 4.1867 4.1867 4.1885 4.1885 4.6174 4.6174 4.6187 4.6187 5.8428 5.8428 5.8478 5.8478 5.9224 5.9224 5.9234 5.9234 6.5442 6.5442 6.5542 6.5542 8.8524 8.8524 8.8920 8.8920 9.2924 9.2924 9.3361 9.3361 12.0951 12.0951 12.1056 12.1056 16.2947 16.2947 16.3375 16.3375 k = 0.5000-0.0000 0.3253 ( 3178 PWs) bands (ev): -6.1824 -6.1824 -6.1823 -6.1823 2.6944 2.6944 2.6948 2.6948 4.1860 4.1860 4.1884 4.1884 4.6166 4.6166 4.6183 4.6183 5.8376 5.8376 5.8440 5.8440 5.9292 5.9292 5.9303 5.9303 6.5383 6.5383 6.5517 6.5517 8.8365 8.8365 8.8902 8.8902 9.2564 9.2564 9.3149 9.3149 12.1290 12.1290 12.1424 12.1424 16.2327 16.2327 16.2846 16.2846 k = 0.5000-0.0000 0.3128 ( 3180 PWs) bands (ev): -6.1836 -6.1836 -6.1835 -6.1835 2.7097 2.7097 2.7102 2.7102 4.1851 4.1851 4.1881 4.1881 4.6157 4.6157 4.6178 4.6178 5.8320 5.8320 5.8400 5.8400 5.9370 5.9370 5.9381 5.9381 6.5311 6.5311 6.5480 6.5480 8.8167 8.8167 8.8847 8.8847 9.2155 9.2155 9.2887 9.2887 12.1715 12.1715 12.1873 12.1873 16.1615 16.1615 16.2198 16.2198 k = 0.5000-0.0000 0.3003 ( 3180 PWs) bands (ev): -6.1851 -6.1851 -6.1850 -6.1850 2.7282 2.7282 2.7288 2.7288 4.1843 4.1843 4.1878 4.1878 4.6146 4.6146 4.6170 4.6170 5.8264 5.8264 5.8359 5.8359 5.9452 5.9452 5.9464 5.9464 6.5226 6.5226 6.5430 6.5430 8.7922 8.7922 8.8739 8.8739 9.1725 9.1725 9.2594 9.2594 12.2214 12.2214 12.2392 12.2392 16.0838 16.0838 16.1460 16.1460 k = 0.5000-0.0000 0.2878 ( 3188 PWs) bands (ev): -6.1868 -6.1868 -6.1867 -6.1867 2.7498 2.7498 2.7505 2.7505 4.1836 4.1836 4.1875 4.1875 4.6132 4.6132 4.6160 4.6160 5.8207 5.8207 5.8319 5.8319 5.9537 5.9537 5.9550 5.9550 6.5127 6.5127 6.5366 6.5366 8.7623 8.7623 8.8558 8.8558 9.1309 9.1309 9.2291 9.2291 12.2775 12.2775 12.2969 12.2969 16.0017 16.0017 16.0658 16.0658 k = 0.5000-0.0000 0.2753 ( 3190 PWs) bands (ev): -6.1887 -6.1887 -6.1885 -6.1885 2.7744 2.7744 2.7752 2.7752 4.1831 4.1831 4.1874 4.1874 4.6117 4.6117 4.6147 4.6147 5.8151 5.8151 5.8280 5.8280 5.9625 5.9625 5.9638 5.9638 6.5016 6.5016 6.5290 6.5290 8.7264 8.7264 8.8276 8.8276 9.0945 9.0945 9.1996 9.1996 12.3388 12.3388 12.3593 12.3593 15.9168 15.9168 15.9814 15.9814 k = 0.5000-0.0000 0.2628 ( 3194 PWs) bands (ev): -6.1908 -6.1908 -6.1906 -6.1906 2.8017 2.8017 2.8027 2.8027 4.1828 4.1828 4.1875 4.1875 4.6099 4.6099 4.6131 4.6131 5.8095 5.8095 5.8242 5.8242 5.9712 5.9712 5.9726 5.9726 6.4891 6.4891 6.5200 6.5200 8.6845 8.6845 8.7879 8.7879 9.0661 9.0661 9.1722 9.1722 12.4041 12.4041 12.4255 12.4255 15.8307 15.8307 15.8944 15.8944 k = 0.5000-0.0000 0.2502 ( 3190 PWs) bands (ev): -6.1930 -6.1930 -6.1928 -6.1928 2.8317 2.8317 2.8328 2.8328 4.1830 4.1830 4.1879 4.1879 4.6079 4.6079 4.6112 4.6112 5.8039 5.8039 5.8204 5.8204 5.9799 5.9799 5.9813 5.9813 6.4752 6.4752 6.5097 6.5097 8.6370 8.6370 8.7377 8.7377 9.0459 9.0459 9.1478 9.1478 12.4725 12.4725 12.4944 12.4944 15.7443 15.7443 15.8064 15.8064 k = 0.5000-0.0000 0.2377 ( 3190 PWs) bands (ev): -6.1954 -6.1954 -6.1952 -6.1952 2.8641 2.8641 2.8653 2.8653 4.1836 4.1836 4.1888 4.1888 4.6057 4.6057 4.6090 4.6090 5.7982 5.7982 5.8165 5.8165 5.9883 5.9883 5.9896 5.9896 6.4600 6.4600 6.4980 6.4980 8.5847 8.5847 8.6794 8.6794 9.0322 9.0322 9.1267 9.1267 12.5430 12.5430 12.5651 12.5651 15.6585 15.6585 15.7182 15.7182 k = 0.5000-0.0000 0.2252 ( 3188 PWs) bands (ev): -6.1979 -6.1979 -6.1977 -6.1977 2.8987 2.8987 2.8999 2.8999 4.1848 4.1848 4.1902 4.1902 4.6031 4.6031 4.6065 4.6065 5.7923 5.7923 5.8124 5.8124 5.9965 5.9965 5.9977 5.9977 6.4435 6.4435 6.4850 6.4850 8.5287 8.5287 8.6163 8.6163 9.0232 9.0232 9.1087 9.1087 12.6149 12.6149 12.6370 12.6370 15.5741 15.5741 15.6308 15.6308 k = 0.5000-0.0000 0.2127 ( 3184 PWs) bands (ev): -6.2005 -6.2005 -6.2002 -6.2002 2.9351 2.9351 2.9364 2.9364 4.1867 4.1867 4.1922 4.1922 4.6004 4.6004 4.6036 4.6036 5.7859 5.7859 5.8078 5.8078 6.0042 6.0042 6.0052 6.0052 6.4260 6.4260 6.4708 6.4708 8.4706 8.4706 8.5508 8.5508 9.0171 9.0171 9.0935 9.0935 12.6874 12.6874 12.7093 12.7093 15.4916 15.4916 15.5450 15.5450 k = 0.5000-0.0000 0.2002 ( 3180 PWs) bands (ev): -6.2031 -6.2031 -6.2029 -6.2029 2.9730 2.9730 2.9744 2.9744 4.1895 4.1895 4.1951 4.1951 4.5973 4.5973 4.6004 4.6004 5.7791 5.7791 5.8026 5.8026 6.0115 6.0115 6.0122 6.0122 6.4074 6.4074 6.4554 6.4554 8.4114 8.4114 8.4847 8.4847 9.0129 9.0129 9.0806 9.0806 12.7599 12.7599 12.7815 12.7815 15.4114 15.4114 15.4611 15.4611 k = 0.5000-0.0000 0.1877 ( 3182 PWs) bands (ev): -6.2057 -6.2057 -6.2055 -6.2055 3.0121 3.0121 3.0136 3.0136 4.1934 4.1934 4.1989 4.1989 4.5939 4.5939 4.5968 4.5968 5.7713 5.7713 5.7963 5.7963 6.0180 6.0180 6.0184 6.0184 6.3883 6.3883 6.4390 6.4390 8.3526 8.3526 8.4195 8.4195 9.0099 9.0099 9.0697 9.0697 12.8318 12.8318 12.8529 12.8529 15.3338 15.3338 15.3798 15.3798 k = 0.5000-0.0000 0.1752 ( 3184 PWs) bands (ev): -6.2083 -6.2083 -6.2081 -6.2081 3.0519 3.0519 3.0535 3.0535 4.1984 4.1984 4.2038 4.2038 4.5902 4.5902 4.5928 4.5928 5.7626 5.7626 5.7888 5.7888 6.0237 6.0237 6.0238 6.0238 6.3688 6.3688 6.4219 6.4219 8.2950 8.2950 8.3563 8.3563 9.0077 9.0077 9.0603 9.0603 12.9026 12.9026 12.9231 12.9231 15.2593 15.2593 15.3013 15.3013 k = 0.5000-0.0000 0.1627 ( 3184 PWs) bands (ev): -6.2109 -6.2109 -6.2107 -6.2107 3.0921 3.0921 3.0937 3.0937 4.2047 4.2047 4.2100 4.2100 4.5862 4.5862 4.5884 4.5884 5.7527 5.7527 5.7797 5.7797 6.0282 6.0282 6.0287 6.0287 6.3496 6.3496 6.4044 6.4044 8.2398 8.2398 8.2959 8.2959 9.0060 9.0060 9.0521 9.0521 12.9718 12.9718 12.9916 12.9916 15.1880 15.1880 15.2260 15.2260 k = 0.5000-0.0000 0.1501 ( 3184 PWs) bands (ev): -6.2135 -6.2135 -6.2133 -6.2133 3.1322 3.1322 3.1338 3.1338 4.2125 4.2125 4.2175 4.2175 4.5818 4.5818 4.5836 4.5836 5.7413 5.7413 5.7687 5.7687 6.0318 6.0318 6.0327 6.0327 6.3312 6.3312 6.3869 6.3869 8.1875 8.1875 8.2388 8.2388 9.0047 9.0047 9.0450 9.0450 13.0391 13.0391 13.0581 13.0581 15.1202 15.1202 15.1541 15.1541 k = 0.5000-0.0000 0.1376 ( 3174 PWs) bands (ev): -6.2159 -6.2159 -6.2157 -6.2157 3.1716 3.1716 3.1732 3.1732 4.2219 4.2219 4.2265 4.2265 4.5771 4.5771 4.5784 4.5784 5.7284 5.7284 5.7557 5.7557 6.0344 6.0344 6.0357 6.0357 6.3142 6.3142 6.3698 6.3698 8.1388 8.1388 8.1857 8.1857 9.0037 9.0037 9.0387 9.0387 13.1039 13.1039 13.1221 13.1221 15.0560 15.0560 15.0860 15.0860 k = 0.5000-0.0000 0.1251 ( 3174 PWs) bands (ev): -6.2183 -6.2183 -6.2181 -6.2181 3.2098 3.2098 3.2114 3.2114 4.2329 4.2329 4.2371 4.2371 4.5720 4.5720 4.5728 4.5728 5.7138 5.7138 5.7403 5.7403 6.0361 6.0361 6.0375 6.0375 6.2989 6.2989 6.3533 6.3533 8.0941 8.0941 8.1367 8.1367 9.0027 9.0027 9.0331 9.0331 13.1658 13.1658 13.1831 13.1831 14.9957 14.9957 15.0219 15.0219 k = 0.5000-0.0000 0.1126 ( 3178 PWs) bands (ev): -6.2204 -6.2204 -6.2203 -6.2203 3.2462 3.2462 3.2478 3.2478 4.2455 4.2455 4.2493 4.2493 4.5663 4.5663 4.5666 4.5666 5.6975 5.6975 5.7228 5.7228 6.0368 6.0368 6.0384 6.0384 6.2859 6.2859 6.3380 6.3380 8.0537 8.0537 8.0922 8.0922 9.0020 9.0020 9.0281 9.0281 13.2245 13.2245 13.2408 13.2408 14.9395 14.9395 14.9619 14.9619 k = 0.5000-0.0000 0.1001 ( 3184 PWs) bands (ev): -6.2225 -6.2225 -6.2223 -6.2223 3.2804 3.2804 3.2820 3.2820 4.2598 4.2598 4.2630 4.2630 4.5599 4.5599 4.5601 4.5601 5.6799 5.6799 5.7032 5.7032 6.0369 6.0369 6.0384 6.0384 6.2753 6.2753 6.3240 6.3240 8.0179 8.0179 8.0523 8.0523 9.0013 9.0013 9.0236 9.0236 13.2795 13.2795 13.2947 13.2947 14.8876 14.8876 14.9065 14.9065 k = 0.5000-0.0000 0.0876 ( 3180 PWs) bands (ev): -6.2243 -6.2243 -6.2242 -6.2242 3.3118 3.3118 3.3133 3.3133 4.2756 4.2756 4.2782 4.2782 4.5526 4.5526 4.5534 4.5534 5.6615 5.6615 5.6824 5.6824 6.0365 6.0365 6.0379 6.0379 6.2674 6.2674 6.3116 6.3116 7.9867 7.9867 8.0169 8.0169 9.0008 9.0008 9.0196 9.0196 13.3303 13.3303 13.3442 13.3442 14.8403 14.8403 14.8559 14.8559 k = 0.5000-0.0000 0.0751 ( 3178 PWs) bands (ev): -6.2259 -6.2259 -6.2258 -6.2258 3.3399 3.3399 3.3412 3.3412 4.2925 4.2925 4.2944 4.2944 4.5448 4.5448 4.5460 4.5460 5.6428 5.6428 5.6610 5.6610 6.0358 6.0358 6.0370 6.0370 6.2617 6.2617 6.3008 6.3008 7.9601 7.9601 7.9862 7.9862 9.0004 9.0004 9.0160 9.0160 13.3764 13.3764 13.3889 13.3889 14.7979 14.7979 14.8105 14.8105 k = 0.5000-0.0000 0.0626 ( 3178 PWs) bands (ev): -6.2274 -6.2274 -6.2272 -6.2272 3.3644 3.3644 3.3655 3.3655 4.3101 4.3101 4.3113 4.3113 4.5365 4.5365 4.5381 4.5381 5.6247 5.6247 5.6399 5.6399 6.0349 6.0349 6.0358 6.0358 6.2582 6.2582 6.2914 6.2914 7.9382 7.9382 7.9600 7.9600 9.0002 9.0002 9.0129 9.0129 13.4172 13.4172 13.4280 13.4280 14.7609 14.7609 14.7707 14.7707 k = 0.5000-0.0000 0.0500 ( 3178 PWs) bands (ev): -6.2285 -6.2285 -6.2284 -6.2284 3.3848 3.3848 3.3858 3.3858 4.3274 4.3274 4.3281 4.3281 4.5279 4.5279 4.5297 4.5297 5.6082 5.6082 5.6204 5.6204 6.0340 6.0340 6.0347 6.0347 6.2564 6.2564 6.2834 6.2834 7.9208 7.9208 7.9384 7.9384 9.0002 9.0002 9.0101 9.0101 13.4521 13.4521 13.4611 13.4611 14.7297 14.7297 14.7371 14.7371 k = 0.5000-0.0000 0.0375 ( 3180 PWs) bands (ev): -6.2294 -6.2294 -6.2294 -6.2294 3.4010 3.4010 3.4017 3.4017 4.3437 4.3437 4.3438 4.3438 4.5196 4.5196 4.5213 4.5213 5.5943 5.5943 5.6034 5.6034 6.0331 6.0331 6.0336 6.0336 6.2562 6.2562 6.2765 6.2765 7.9079 7.9079 7.9211 7.9211 9.0004 9.0004 9.0077 9.0077 13.4804 13.4804 13.4874 13.4874 14.7049 14.7049 14.7101 14.7101 k = 0.5000-0.0000 0.0250 ( 3182 PWs) bands (ev): -6.2301 -6.2301 -6.2301 -6.2301 3.4127 3.4127 3.4132 3.4132 4.3571 4.3571 4.3572 4.3572 4.5122 4.5122 4.5137 4.5137 5.5840 5.5840 5.5900 5.5900 6.0325 6.0325 6.0328 6.0328 6.2571 6.2571 6.2708 6.2708 7.8993 7.8993 7.9082 7.9082 9.0009 9.0009 9.0057 9.0057 13.5015 13.5015 13.5063 13.5063 14.6868 14.6868 14.6902 14.6902 k = 0.5000-0.0000 0.0125 ( 3178 PWs) bands (ev): -6.2305 -6.2305 -6.2305 -6.2305 3.4198 3.4198 3.4201 3.4201 4.3663 4.3663 4.3665 4.3665 4.5071 4.5071 4.5079 4.5079 5.5781 5.5781 5.5810 5.5810 6.0322 6.0322 6.0323 6.0323 6.2593 6.2593 6.2661 6.2661 7.8952 7.8952 7.8996 7.8996 9.0016 9.0016 9.0040 9.0040 13.5149 13.5149 13.5174 13.5174 14.6761 14.6761 14.6777 14.6777 k = 0.5000-0.0000-0.0000 ( 3178 PWs) bands (ev): -6.2306 -6.2306 -6.2306 -6.2306 3.4223 3.4223 3.4223 3.4223 4.3697 4.3697 4.3697 4.3697 4.5055 4.5055 4.5055 4.5055 5.5770 5.5770 5.5770 5.5770 6.0321 6.0321 6.0321 6.0321 6.2622 6.2622 6.2622 6.2622 7.8953 7.8953 7.8953 7.8953 9.0026 9.0026 9.0026 9.0026 13.5203 13.5203 13.5203 13.5203 14.6730 14.6730 14.6730 14.6730 k = 0.0000 0.0000 0.3754 ( 3182 PWs) bands (ev): -6.8618 -6.8618 -5.8829 -5.8829 3.3562 3.3562 3.6979 3.6979 4.2043 4.2043 4.8134 4.8134 5.2053 5.2053 5.4603 5.4603 5.6365 5.6365 5.9313 5.9313 5.9914 5.9914 6.2286 6.2286 6.9015 6.9015 6.9516 6.9516 7.1240 7.1240 7.4882 7.4882 7.7338 7.7338 7.7570 7.7570 12.3907 12.3907 13.6009 13.6009 14.3023 14.3023 15.8843 15.8843 k = 0.0125-0.0000 0.3754 ( 3182 PWs) bands (ev): -6.8612 -6.8612 -5.8830 -5.8830 3.3564 3.3564 3.6920 3.6920 4.2076 4.2076 4.8126 4.8126 5.2067 5.2067 5.4595 5.4595 5.6351 5.6351 5.9282 5.9282 5.9910 5.9910 6.2281 6.2281 6.8968 6.8968 6.9553 6.9553 7.1132 7.1132 7.4922 7.4922 7.7244 7.7244 7.7839 7.7839 12.3898 12.3898 13.6043 13.6043 14.3054 14.3054 15.8857 15.8857 k = 0.0250-0.0000 0.3754 ( 3180 PWs) bands (ev): -6.8594 -6.8594 -5.8830 -5.8830 3.3569 3.3569 3.6750 3.6750 4.2172 4.2172 4.8103 4.8103 5.2109 5.2109 5.4572 5.4572 5.6310 5.6310 5.9192 5.9192 5.9895 5.9895 6.2264 6.2264 6.8828 6.8828 6.9654 6.9654 7.0850 7.0850 7.5036 7.5036 7.7227 7.7227 7.8356 7.8356 12.3868 12.3868 13.6146 13.6146 14.3147 14.3147 15.8897 15.8897 k = 0.0375-0.0000 0.3754 ( 3182 PWs) bands (ev): -6.8564 -6.8564 -5.8831 -5.8831 3.3576 3.3576 3.6484 3.6484 4.2315 4.2315 4.8065 4.8065 5.2177 5.2177 5.4532 5.4532 5.6240 5.6240 5.9056 5.9056 5.9860 5.9860 6.2238 6.2238 6.8590 6.8590 6.9790 6.9790 7.0502 7.0502 7.5211 7.5211 7.7329 7.7329 7.9014 7.9014 12.3819 12.3819 13.6317 13.6317 14.3301 14.3301 15.8965 15.8965 k = 0.0500-0.0000 0.3754 ( 3186 PWs) bands (ev): -6.8522 -6.8522 -5.8833 -5.8833 3.3586 3.3586 3.6139 3.6139 4.2490 4.2490 4.8012 4.8012 5.2264 5.2264 5.4472 5.4472 5.6144 5.6144 5.8886 5.8886 5.9801 5.9801 6.2204 6.2204 6.8246 6.8246 6.9808 6.9808 7.0324 7.0324 7.5436 7.5436 7.7528 7.7528 7.9766 7.9766 12.3751 12.3751 13.6555 13.6555 14.3516 14.3516 15.9061 15.9061 k = 0.0625-0.0000 0.3754 ( 3190 PWs) bands (ev): -6.8469 -6.8469 -5.8836 -5.8836 3.3598 3.3598 3.5733 3.5733 4.2681 4.2681 4.7946 4.7946 5.2366 5.2366 5.4390 5.4390 5.6021 5.6021 5.8693 5.8693 5.9716 5.9716 6.2162 6.2162 6.7803 6.7803 6.9561 6.9561 7.0512 7.0512 7.5706 7.5706 7.7806 7.7806 8.0575 8.0575 12.3664 12.3664 13.6861 13.6861 14.3790 14.3790 15.9185 15.9185 k = 0.0750-0.0000 0.3754 ( 3190 PWs) bands (ev): -6.8403 -6.8403 -5.8839 -5.8839 3.3611 3.3611 3.5281 3.5281 4.2877 4.2877 4.7868 4.7868 5.2470 5.2470 5.4283 5.4283 5.5876 5.5876 5.8488 5.8488 5.9609 5.9609 6.2115 6.2115 6.7294 6.7294 6.9279 6.9279 7.0842 7.0842 7.6013 7.6013 7.8148 7.8148 8.1416 8.1416 12.3559 12.3559 13.7233 13.7233 14.4122 14.4122 15.9339 15.9339 k = 0.0875-0.0000 0.3754 ( 3182 PWs) bands (ev): -6.8326 -6.8326 -5.8844 -5.8844 3.3625 3.3625 3.4796 3.4796 4.3068 4.3068 4.7778 4.7778 5.2559 5.2559 5.4155 5.4155 5.5710 5.5710 5.8278 5.8278 5.9486 5.9486 6.2064 6.2064 6.6764 6.6764 6.9022 6.9022 7.1238 7.1238 7.6355 7.6355 7.8543 7.8543 8.2271 8.2271 12.3435 12.3435 13.7671 13.7671 14.4510 14.4510 15.9524 15.9524 k = 0.1000-0.0000 0.3754 ( 3184 PWs) bands (ev): -6.8237 -6.8237 -5.8850 -5.8850 3.3637 3.3637 3.4290 3.4290 4.3247 4.3247 4.7675 4.7675 5.2602 5.2602 5.4018 5.4018 5.5528 5.5528 5.8073 5.8073 5.9349 5.9349 6.2007 6.2007 6.6249 6.6249 6.8786 6.8786 7.1682 7.1682 7.6727 7.6727 7.8981 7.8981 8.3124 8.3124 12.3295 12.3295 13.8174 13.8174 14.4950 14.4950 15.9736 15.9736 k = 0.1125-0.0000 0.3754 ( 3192 PWs) bands (ev): -6.8138 -6.8138 -5.8857 -5.8857 3.3611 3.3611 3.3804 3.3804 4.3412 4.3412 4.7561 4.7561 5.2552 5.2552 5.3904 5.3904 5.5336 5.5336 5.7883 5.7883 5.9207 5.9207 6.1947 6.1947 6.5774 6.5774 6.8567 6.8567 7.2166 7.2166 7.7126 7.7126 7.9453 7.9453 8.3967 8.3967 12.3137 12.3137 13.8740 13.8740 14.5439 14.5439 15.9691 15.9691 k = 0.1250-0.0000 0.3754 ( 3192 PWs) bands (ev): -6.8027 -6.8027 -5.8867 -5.8867 3.3197 3.3197 3.3697 3.3697 4.3559 4.3559 4.7434 4.7434 5.2365 5.2365 5.3840 5.3840 5.5145 5.5145 5.7716 5.7716 5.9066 5.9066 6.1881 6.1881 6.5355 6.5355 6.8364 6.8364 7.2685 7.2685 7.7551 7.7551 7.9954 7.9954 8.4794 8.4794 12.2965 12.2965 13.9367 13.9367 14.5974 14.5974 15.8054 15.8054 k = 0.1375-0.0000 0.3754 ( 3190 PWs) bands (ev): -6.7906 -6.7906 -5.8879 -5.8879 3.2663 3.2663 3.3703 3.3703 4.3687 4.3687 4.7295 4.7295 5.2036 5.2036 5.3810 5.3810 5.4975 5.4975 5.7579 5.7579 5.8932 5.8932 6.1813 6.1813 6.4997 6.4997 6.8172 6.8172 7.3232 7.3232 7.8000 7.8000 8.0476 8.0476 8.5597 8.5597 12.2778 12.2778 14.0053 14.0053 14.6549 14.6549 15.6369 15.6369 k = 0.1500-0.0000 0.3754 ( 3188 PWs) bands (ev): -6.7774 -6.7774 -5.8893 -5.8893 3.2123 3.2123 3.3711 3.3711 4.3795 4.3795 4.7140 4.7140 5.1597 5.1597 5.3754 5.3754 5.4859 5.4859 5.7476 5.7476 5.8807 5.8807 6.1741 6.1741 6.4702 6.4702 6.7991 6.7991 7.3805 7.3805 7.8469 7.8469 8.1013 8.1013 8.6372 8.6372 12.2577 12.2577 14.0796 14.0796 14.7155 14.7155 15.4700 15.4700 k = 0.1625-0.0000 0.3754 ( 3190 PWs) bands (ev): -6.7633 -6.7633 -5.8911 -5.8911 3.1586 3.1586 3.3715 3.3715 4.3884 4.3884 4.6968 4.6968 5.1081 5.1081 5.3619 5.3619 5.4829 5.4829 5.7405 5.7405 5.8697 5.8697 6.1667 6.1667 6.4466 6.4466 6.7822 6.7822 7.4398 7.4398 7.8959 7.8959 8.1561 8.1561 8.7117 8.7117 12.2365 12.2365 14.1592 14.1592 14.7776 14.7776 15.3064 15.3064 k = 0.1750-0.0000 0.3754 ( 3194 PWs) bands (ev): -6.7481 -6.7481 -5.8932 -5.8932 3.1057 3.1057 3.3713 3.3713 4.3952 4.3952 4.6775 4.6775 5.0519 5.0519 5.3398 5.3398 5.4879 5.4879 5.7363 5.7363 5.8604 5.8604 6.1590 6.1590 6.4284 6.4284 6.7662 6.7662 7.5008 7.5008 7.9466 7.9466 8.2115 8.2115 8.7829 8.7829 12.2142 12.2142 14.2437 14.2437 14.8360 14.8360 15.1514 15.1514 k = 0.1875-0.0000 0.3754 ( 3200 PWs) bands (ev): -6.7320 -6.7320 -5.8956 -5.8956 3.0538 3.0538 3.3702 3.3702 4.4001 4.4001 4.6557 4.6557 4.9937 4.9937 5.3118 5.3118 5.4979 5.4979 5.7347 5.7347 5.8529 5.8529 6.1511 6.1511 6.4150 6.4150 6.7513 6.7513 7.5633 7.5633 7.9989 7.9989 8.2670 8.2670 8.8506 8.8506 12.1909 12.1909 14.3325 14.3325 14.8599 14.8599 15.0359 15.0359 k = 0.2000-0.0000 0.3754 ( 3206 PWs) bands (ev): -6.7150 -6.7150 -5.8985 -5.8985 3.0033 3.0033 3.3680 3.3680 4.4030 4.4030 4.6307 4.6307 4.9359 4.9359 5.2801 5.2801 5.5104 5.5104 5.7351 5.7351 5.8474 5.8474 6.1431 6.1431 6.4056 6.4056 6.7374 6.7374 7.6269 7.6269 8.0527 8.0527 8.3224 8.3224 8.9147 8.9147 12.1670 12.1670 14.4242 14.4242 14.7691 14.7691 15.0407 15.0407 k = 0.2125-0.0000 0.3754 ( 3210 PWs) bands (ev): -6.6972 -6.6972 -5.9019 -5.9019 2.9545 2.9545 3.3643 3.3643 4.4040 4.4040 4.6016 4.6016 4.8812 4.8812 5.2463 5.2463 5.5242 5.5242 5.7372 5.7372 5.8439 5.8439 6.1351 6.1351 6.3998 6.3998 6.7245 6.7245 7.6913 7.6913 8.1079 8.1079 8.3773 8.3773 8.9750 8.9750 12.1425 12.1425 14.5092 14.5092 14.6362 14.6362 15.1020 15.1020 k = 0.2250-0.0000 0.3754 ( 3206 PWs) bands (ev): -6.6786 -6.6786 -5.9058 -5.9058 2.9076 2.9076 3.3589 3.3589 4.4030 4.4030 4.5679 4.5679 4.8315 4.8315 5.2114 5.2114 5.5386 5.5386 5.7404 5.7404 5.8424 5.8424 6.1270 6.1270 6.3968 6.3968 6.7126 6.7126 7.7564 7.7564 8.1642 8.1642 8.4314 8.4314 9.0317 9.0317 12.1177 12.1177 14.4529 14.4529 14.6411 14.6411 15.1740 15.1740 k = 0.2375-0.0000 0.3754 ( 3202 PWs) bands (ev): -6.6591 -6.6591 -5.9102 -5.9102 2.8629 2.8629 3.3514 3.3514 4.3998 4.3998 4.5299 4.5299 4.7883 4.7883 5.1758 5.1758 5.5532 5.5532 5.7446 5.7446 5.8427 5.8427 6.1188 6.1188 6.3963 6.3963 6.7016 6.7016 7.8218 7.8218 8.2216 8.2216 8.4845 8.4845 9.0846 9.0846 12.0927 12.0927 14.3068 14.3068 14.7385 14.7385 15.2493 15.2493 k = 0.2500-0.0000 0.3754 ( 3202 PWs) bands (ev): -6.6390 -6.6390 -5.9153 -5.9153 2.8206 2.8206 3.3413 3.3413 4.3938 4.3938 4.4891 4.4891 4.7520 4.7520 5.1401 5.1401 5.5678 5.5678 5.7494 5.7494 5.8446 5.8446 6.1104 6.1104 6.3978 6.3978 6.6914 6.6914 7.8874 7.8874 8.2797 8.2797 8.5362 8.5362 9.1337 9.1337 12.0678 12.0678 14.1576 14.1576 14.8432 14.8432 15.3259 15.3259 k = 0.2625-0.0000 0.3754 ( 3200 PWs) bands (ev): -6.6182 -6.6182 -5.9210 -5.9210 2.7809 2.7809 3.3282 3.3282 4.3830 4.3830 4.4495 4.4495 4.7217 4.7217 5.1044 5.1044 5.5826 5.5826 5.7547 5.7547 5.8478 5.8478 6.1019 6.1019 6.4010 6.4010 6.6819 6.6819 7.9529 7.9529 8.3383 8.3383 8.5863 8.5863 9.1792 9.1792 12.0432 12.0432 14.0100 14.0100 14.9505 14.9505 15.4029 15.4029 k = 0.2750-0.0000 0.3754 ( 3198 PWs) bands (ev): -6.5968 -6.5968 -5.9273 -5.9273 2.7439 2.7439 3.3119 3.3119 4.3624 4.3624 4.4183 4.4183 4.6963 4.6963 5.0691 5.0691 5.5973 5.5973 5.7604 5.7604 5.8520 5.8520 6.0933 6.0933 6.4056 6.4056 6.6730 6.6730 8.0181 8.0181 8.3973 8.3973 8.6347 8.6347 9.2210 9.2210 12.0192 12.0192 13.8650 13.8650 15.0593 15.0593 15.4796 15.4796 k = 0.2875-0.0000 0.3754 ( 3198 PWs) bands (ev): -6.5749 -6.5749 -5.9344 -5.9344 2.7099 2.7099 3.2920 3.2920 4.3301 4.3301 4.3993 4.3993 4.6749 4.6749 5.0343 5.0343 5.6121 5.6121 5.7665 5.7665 5.8570 5.8570 6.0843 6.0843 6.4114 6.4114 6.6648 6.6648 8.0827 8.0827 8.4563 8.4563 8.6812 8.6812 9.2591 9.2591 11.9961 11.9961 13.7232 13.7232 15.1686 15.1686 15.5558 15.5558 k = 0.3000-0.0000 0.3754 ( 3202 PWs) bands (ev): -6.5525 -6.5525 -5.9422 -5.9422 2.6789 2.6789 3.2682 3.2682 4.2939 4.2939 4.3863 4.3863 4.6565 4.6565 5.0001 5.0001 5.6270 5.6270 5.7730 5.7730 5.8624 5.8624 6.0752 6.0752 6.4180 6.4180 6.6571 6.6571 8.1466 8.1466 8.5149 8.5149 8.7256 8.7256 9.2936 9.2936 11.9740 11.9740 13.5849 13.5849 15.2778 15.2778 15.6311 15.6311 k = 0.3125-0.0000 0.3754 ( 3202 PWs) bands (ev): -6.5296 -6.5296 -5.9508 -5.9508 2.6512 2.6512 3.2405 3.2405 4.2596 4.2596 4.3749 4.3749 4.6406 4.6406 4.9668 4.9668 5.6420 5.6420 5.7798 5.7798 5.8680 5.8680 6.0658 6.0658 6.4255 6.4255 6.6498 6.6498 8.2095 8.2095 8.5729 8.5729 8.7681 8.7681 9.3246 9.3246 11.9534 11.9534 13.4504 13.4504 15.3860 15.3860 15.7053 15.7053 k = 0.3250-0.0000 0.3754 ( 3210 PWs) bands (ev): -6.5064 -6.5064 -5.9602 -5.9602 2.6267 2.6267 3.2091 3.2091 4.2291 4.2291 4.3637 4.3637 4.6269 4.6269 4.9344 4.9344 5.6570 5.6570 5.7868 5.7868 5.8735 5.8735 6.0561 6.0561 6.4334 6.4334 6.6429 6.6429 8.2712 8.2712 8.6295 8.6295 8.8088 8.8088 9.3520 9.3520 11.9345 11.9345 13.3200 13.3200 15.4925 15.4925 15.7780 15.7780 k = 0.3375-0.0000 0.3754 ( 3204 PWs) bands (ev): -6.4829 -6.4829 -5.9705 -5.9705 2.6058 2.6058 3.1743 3.1743 4.2034 4.2034 4.3522 4.3522 4.6151 4.6151 4.9031 4.9031 5.6723 5.6723 5.7942 5.7942 5.8789 5.8789 6.0462 6.0462 6.4420 6.4420 6.6364 6.6364 8.3314 8.3314 8.6842 8.6842 8.8479 8.8479 9.3760 9.3760 11.9176 11.9176 13.1938 13.1938 15.5966 15.5966 15.8492 15.8492 k = 0.3500-0.0000 0.3754 ( 3198 PWs) bands (ev): -6.4591 -6.4591 -5.9815 -5.9815 2.5884 2.5884 3.1364 3.1364 4.1826 4.1826 4.3403 4.3403 4.6051 4.6051 4.8730 4.8730 5.6876 5.6876 5.8019 5.8019 5.8839 5.8839 6.0359 6.0359 6.4508 6.4508 6.6301 6.6301 8.3901 8.3901 8.7357 8.7357 8.8860 8.8860 9.3965 9.3965 11.9032 11.9032 13.0722 13.0722 15.6975 15.6975 15.9185 15.9185 k = 0.3625-0.0000 0.3754 ( 3196 PWs) bands (ev): -6.4352 -6.4352 -5.9935 -5.9935 2.5746 2.5746 3.0961 3.0961 4.1665 4.1665 4.3280 4.3280 4.5968 4.5968 4.8439 4.8439 5.7029 5.7029 5.8097 5.8097 5.8884 5.8884 6.0255 6.0255 6.4599 6.4599 6.6240 6.6240 8.4468 8.4468 8.7828 8.7828 8.9242 8.9242 9.4134 9.4134 11.8915 11.8915 12.9554 12.9554 15.7945 15.7945 15.9857 15.9857 k = 0.3750-0.0000 0.3754 ( 3196 PWs) bands (ev): -6.4111 -6.4111 -6.0063 -6.0063 2.5645 2.5645 3.0541 3.0541 4.1548 4.1548 4.3154 4.3154 4.5901 4.5901 4.8161 4.8161 5.7182 5.7182 5.8175 5.8175 5.8922 5.8922 6.0148 6.0148 6.4690 6.4690 6.6180 6.6180 8.5014 8.5014 8.8238 8.8238 8.9636 8.9636 9.4269 9.4269 11.8829 11.8829 12.8436 12.8436 15.8866 15.8866 16.0502 16.0502 k = 0.3875-0.0000 0.3754 ( 3196 PWs) bands (ev): -6.3871 -6.3871 -6.0200 -6.0200 2.5581 2.5581 3.0111 3.0111 4.1470 4.1470 4.3025 4.3025 4.5852 4.5852 4.7896 4.7896 5.7335 5.7335 5.8253 5.8253 5.8954 5.8954 6.0038 6.0038 6.4783 6.4783 6.6121 6.6121 8.5536 8.5536 8.8576 8.8576 9.0048 9.0048 9.4367 9.4367 11.8778 11.8778 12.7371 12.7371 15.9732 15.9732 16.1116 16.1116 k = 0.4000-0.0000 0.3754 ( 3194 PWs) bands (ev): -6.3630 -6.3630 -6.0345 -6.0345 2.5554 2.5554 2.9676 2.9676 4.1428 4.1428 4.2894 4.2894 4.5820 4.5820 4.7645 4.7645 5.7487 5.7487 5.8331 5.8331 5.8978 5.8978 5.9927 5.9927 6.4875 6.4875 6.6061 6.6061 8.6033 8.6033 8.8839 8.8839 9.0479 9.0479 9.4429 9.4429 11.8766 11.8766 12.6362 12.6362 16.0534 16.0534 16.1692 16.1692 k = 0.4125-0.0000 0.3754 ( 3186 PWs) bands (ev): -6.3391 -6.3391 -6.0500 -6.0500 2.5566 2.5566 2.9243 2.9243 4.1416 4.1416 4.2762 4.2762 4.5805 4.5805 4.7409 4.7409 5.7638 5.7638 5.8406 5.8406 5.8995 5.8995 5.9815 5.9815 6.4966 6.4966 6.6002 6.6002 8.6503 8.6503 8.9030 8.9030 9.0919 9.0919 9.4454 9.4454 11.8797 11.8797 12.5410 12.5410 16.1266 16.1266 16.2223 16.2223 k = 0.4250-0.0000 0.3754 ( 3186 PWs) bands (ev): -6.3154 -6.3154 -6.0662 -6.0662 2.5615 2.5615 2.8818 2.8818 4.1431 4.1431 4.2629 4.2629 4.5807 4.5807 4.7187 4.7187 5.7785 5.7785 5.8476 5.8476 5.9004 5.9004 5.9702 5.9702 6.5056 6.5056 6.5942 6.5942 8.6941 8.6941 8.9157 8.9157 9.1359 9.1359 9.4442 9.4442 11.8875 11.8875 12.4519 12.4519 16.1921 16.1921 16.2700 16.2700 k = 0.4375-0.0000 0.3754 ( 3184 PWs) bands (ev): -6.2919 -6.2919 -6.0833 -6.0833 2.5701 2.5701 2.8406 2.8406 4.1468 4.1468 4.2498 4.2498 4.5826 4.5826 4.6980 4.6980 5.7930 5.7930 5.8540 5.8540 5.9007 5.9007 5.9590 5.9590 6.5144 6.5144 6.5881 6.5881 8.7347 8.7347 8.9226 8.9226 9.1787 9.1787 9.4391 9.4391 11.9004 11.9004 12.3689 12.3689 16.2492 16.2492 16.3114 16.3114 k = 0.4500-0.0000 0.3754 ( 3184 PWs) bands (ev): -6.2687 -6.2687 -6.1012 -6.1012 2.5824 2.5824 2.8011 2.8011 4.1524 4.1524 4.2367 4.2367 4.5863 4.5863 4.6788 4.6788 5.8069 5.8069 5.8591 5.8591 5.9008 5.9008 5.9481 5.9481 6.5230 6.5230 6.5818 6.5818 8.7719 8.7719 8.9242 8.9242 9.2196 9.2196 9.4300 9.4300 11.9188 11.9188 12.2924 12.2924 16.2975 16.2975 16.3457 16.3457 k = 0.4625-0.0000 0.3754 ( 3184 PWs) bands (ev): -6.2458 -6.2458 -6.1199 -6.1199 2.5984 2.5984 2.7637 2.7637 4.1596 4.1596 4.2240 4.2240 4.5918 4.5918 4.6613 4.6613 5.8202 5.8202 5.8623 5.8623 5.9013 5.9013 5.9376 5.9376 6.5313 6.5313 6.5753 6.5753 8.8054 8.8054 8.9208 8.9208 9.2581 9.2581 9.4170 9.4170 11.9429 11.9429 12.2225 12.2225 16.3367 16.3367 16.3720 16.3720 k = 0.4750-0.0000 0.3754 ( 3180 PWs) bands (ev): -6.2234 -6.2234 -6.1393 -6.1393 2.6179 2.6179 2.7287 2.7287 4.1681 4.1681 4.2116 4.2116 4.5990 4.5990 4.6454 4.6454 5.8326 5.8326 5.8627 5.8627 5.9031 5.9031 5.9279 5.9279 6.5393 6.5393 6.5687 6.5687 8.8352 8.8352 8.9126 8.9126 9.2935 9.2935 9.4001 9.4001 11.9731 11.9731 12.1592 12.1592 16.3665 16.3665 16.3897 16.3897 k = 0.4875-0.0000 0.3754 ( 3182 PWs) bands (ev): -6.2015 -6.2015 -6.1594 -6.1594 2.6408 2.6408 2.6964 2.6964 4.1777 4.1777 4.1996 4.1996 4.6080 4.6080 4.6312 4.6312 5.8437 5.8437 5.8594 5.8594 5.9066 5.9066 5.9193 5.9193 6.5470 6.5470 6.5617 6.5617 8.8609 8.8609 8.8998 8.8998 9.3257 9.3257 9.3791 9.3791 12.0097 12.0097 12.1026 12.1026 16.3867 16.3867 16.3982 16.3982 k = 0.5000-0.0000 0.3754 ( 3180 PWs) bands (ev): -6.1802 -6.1802 -6.1802 -6.1802 2.6670 2.6670 2.6670 2.6670 4.1883 4.1883 4.1883 4.1883 4.6187 4.6187 4.6187 4.6187 5.8528 5.8528 5.8528 5.8528 5.9122 5.9122 5.9122 5.9122 6.5546 6.5546 6.5546 6.5546 8.8825 8.8825 8.8825 8.8825 9.3543 9.3543 9.3543 9.3543 12.0529 12.0529 12.0529 12.0529 16.3973 16.3973 16.3973 16.3973 Writing output data file AgBr.save init_run : 0.16s CPU 0.25s WALL ( 1 calls) electrons : 78.66s CPU 80.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 78.65s CPU 80.28s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 333 calls) cegterg : 71.37s CPU 72.64s WALL ( 356 calls) Called by sum_band: Called by *egterg: h_psi : 38.34s CPU 39.41s WALL ( 6339 calls) s_psi : 3.21s CPU 3.13s WALL ( 6339 calls) g_psi : 0.12s CPU 0.13s WALL ( 5650 calls) cdiaghg : 27.70s CPU 28.16s WALL ( 5983 calls) cegterg:over : 2.74s CPU 2.96s WALL ( 5650 calls) cegterg:upda : 2.13s CPU 2.08s WALL ( 5650 calls) cegterg:last : 1.45s CPU 1.47s WALL ( 1022 calls) cdiaghg:chol : 1.50s CPU 1.51s WALL ( 5983 calls) cdiaghg:inve : 0.76s CPU 0.76s WALL ( 5983 calls) cdiaghg:para : 1.65s CPU 1.69s WALL ( 11966 calls) Called by h_psi: h_psi:vloc : 33.46s CPU 34.40s WALL ( 6339 calls) h_psi:vnl : 4.77s CPU 4.89s WALL ( 6339 calls) add_vuspsi : 2.26s CPU 2.44s WALL ( 6339 calls) General routines calbec : 2.49s CPU 2.43s WALL ( 6339 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 31.40s CPU 32.35s WALL ( 560416 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.15s WALL ( 666 calls) Parallel routines fft_scatter : 14.52s CPU 14.75s WALL ( 560439 calls) PWSCF : 1m31.14s CPU 1m46.22s WALL This run was terminated on: 18:19:12 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=