Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:19: 1 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: ./AgCl.save/ 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 24 20 5 775 572 89 Max 25 21 6 783 587 97 Sum 897 745 215 28053 20883 3457 bravais-lattice index = 14 lattice parameter (alat) = 7.5532 a.u. unit-cell volume = 496.0195 (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 = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.553235 celldm(2)= 0.887666 celldm(3)= 1.315737 celldm(4)= 0.169350 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 0.887666 0.000000 ) a(3) = ( 0.000000 0.222819 1.296732 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.126550 -0.193577 ) b(3) = ( 0.000000 0.000000 0.771169 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Cl 7.00 35.45300 Cl( 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= 341 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 2) = ( 0.0000000 0.0000000 0.0124382), wk = 0.0029326 k( 3) = ( 0.0000000 0.0000000 0.0248764), wk = 0.0029326 k( 4) = ( 0.0000000 0.0000000 0.0373146), wk = 0.0029326 k( 5) = ( 0.0000000 0.0000000 0.0497528), wk = 0.0029326 k( 6) = ( 0.0000000 0.0000000 0.0621911), wk = 0.0029326 k( 7) = ( 0.0000000 0.0000000 0.0746293), wk = 0.0029326 k( 8) = ( 0.0000000 0.0000000 0.0870675), wk = 0.0029326 k( 9) = ( 0.0000000 0.0000000 0.0995057), wk = 0.0029326 k( 10) = ( 0.0000000 0.0000000 0.1119439), wk = 0.0029326 k( 11) = ( 0.0000000 0.0000000 0.1243821), wk = 0.0029326 k( 12) = ( 0.0000000 0.0000000 0.1368203), wk = 0.0029326 k( 13) = ( 0.0000000 0.0000000 0.1492585), wk = 0.0029326 k( 14) = ( 0.0000000 0.0000000 0.1616968), wk = 0.0029326 k( 15) = ( 0.0000000 0.0000000 0.1741350), wk = 0.0029326 k( 16) = ( 0.0000000 0.0000000 0.1865732), wk = 0.0029326 k( 17) = ( 0.0000000 0.0000000 0.1990114), wk = 0.0029326 k( 18) = ( 0.0000000 0.0000000 0.2114496), wk = 0.0029326 k( 19) = ( 0.0000000 0.0000000 0.2238878), wk = 0.0029326 k( 20) = ( 0.0000000 0.0000000 0.2363260), wk = 0.0029326 k( 21) = ( 0.0000000 0.0000000 0.2487642), wk = 0.0029326 k( 22) = ( 0.0000000 0.0000000 0.2612025), wk = 0.0029326 k( 23) = ( 0.0000000 0.0000000 0.2736407), wk = 0.0029326 k( 24) = ( 0.0000000 0.0000000 0.2860789), wk = 0.0029326 k( 25) = ( 0.0000000 0.0000000 0.2985171), wk = 0.0029326 k( 26) = ( 0.0000000 0.0000000 0.3109553), wk = 0.0029326 k( 27) = ( 0.0000000 0.0000000 0.3233935), wk = 0.0029326 k( 28) = ( 0.0000000 0.0000000 0.3358317), wk = 0.0029326 k( 29) = ( 0.0000000 0.0000000 0.3482699), wk = 0.0029326 k( 30) = ( 0.0000000 0.0000000 0.3607082), wk = 0.0029326 k( 31) = ( 0.0000000 0.0000000 0.3731464), wk = 0.0029326 k( 32) = ( 0.0000000 0.0000000 0.3855846), wk = 0.0029326 k( 33) = ( 0.0000000 0.0000000 0.3855846), wk = 0.0029326 k( 34) = ( 0.0000000 0.0125281 0.3855846), wk = 0.0029326 k( 35) = ( 0.0000000 0.0250561 0.3855846), wk = 0.0029326 k( 36) = ( 0.0000000 0.0375842 0.3855846), wk = 0.0029326 k( 37) = ( 0.0000000 0.0501123 0.3855846), wk = 0.0029326 k( 38) = ( 0.0000000 0.0626403 0.3855846), wk = 0.0029326 k( 39) = ( 0.0000000 0.0751684 0.3855846), wk = 0.0029326 k( 40) = ( 0.0000000 0.0876965 0.3855846), wk = 0.0029326 k( 41) = ( 0.0000000 0.1002245 0.3855846), wk = 0.0029326 k( 42) = ( 0.0000000 0.1127526 0.3855846), wk = 0.0029326 k( 43) = ( 0.0000000 0.1252807 0.3855846), wk = 0.0029326 k( 44) = ( 0.0000000 0.1378088 0.3855846), wk = 0.0029326 k( 45) = ( 0.0000000 0.1503368 0.3855846), wk = 0.0029326 k( 46) = ( 0.0000000 0.1628649 0.3855846), wk = 0.0029326 k( 47) = ( 0.0000000 0.1753930 0.3855846), wk = 0.0029326 k( 48) = ( 0.0000000 0.1879210 0.3855846), wk = 0.0029326 k( 49) = ( 0.0000000 0.2004491 0.3855846), wk = 0.0029326 k( 50) = ( 0.0000000 0.2129772 0.3855846), wk = 0.0029326 k( 51) = ( 0.0000000 0.2255052 0.3855846), wk = 0.0029326 k( 52) = ( 0.0000000 0.2380333 0.3855846), wk = 0.0029326 k( 53) = ( 0.0000000 0.2505614 0.3855846), wk = 0.0029326 k( 54) = ( 0.0000000 0.2630894 0.3855846), wk = 0.0029326 k( 55) = ( 0.0000000 0.2756175 0.3855846), wk = 0.0029326 k( 56) = ( 0.0000000 0.2881456 0.3855846), wk = 0.0029326 k( 57) = ( 0.0000000 0.3006736 0.3855846), wk = 0.0029326 k( 58) = ( 0.0000000 0.3132017 0.3855846), wk = 0.0029326 k( 59) = ( 0.0000000 0.3257298 0.3855846), wk = 0.0029326 k( 60) = ( 0.0000000 0.3382579 0.3855846), wk = 0.0029326 k( 61) = ( 0.0000000 0.3507859 0.3855846), wk = 0.0029326 k( 62) = ( 0.0000000 0.3633140 0.3855846), wk = 0.0029326 k( 63) = ( 0.0000000 0.3758421 0.3855846), wk = 0.0029326 k( 64) = ( 0.0000000 0.3883701 0.3855846), wk = 0.0029326 k( 65) = ( 0.0000000 0.4008982 0.3855846), wk = 0.0029326 k( 66) = ( 0.0000000 0.4134263 0.3855846), wk = 0.0029326 k( 67) = ( 0.0000000 0.4259543 0.3855846), wk = 0.0029326 k( 68) = ( 0.0000000 0.4384824 0.3855846), wk = 0.0029326 k( 69) = ( 0.0000000 0.4510105 0.3855846), wk = 0.0029326 k( 70) = ( 0.0000000 0.4635385 0.3855846), wk = 0.0029326 k( 71) = ( 0.0000000 0.4760666 0.3855846), wk = 0.0029326 k( 72) = ( 0.0000000 0.4885947 0.3855846), wk = 0.0029326 k( 73) = ( 0.0000000 0.5011227 0.3855846), wk = 0.0029326 k( 74) = ( 0.0000000 0.5136508 0.3855846), wk = 0.0029326 k( 75) = ( 0.0000000 0.5136508 0.3855846), wk = 0.0029326 k( 76) = ( 0.0000000 0.5191646 0.3748303), wk = 0.0029326 k( 77) = ( 0.0000000 0.5246784 0.3640760), wk = 0.0029326 k( 78) = ( 0.0000000 0.5301922 0.3533218), wk = 0.0029326 k( 79) = ( 0.0000000 0.5357060 0.3425675), wk = 0.0029326 k( 80) = ( 0.0000000 0.5412199 0.3318133), wk = 0.0029326 k( 81) = ( 0.0000000 0.5467337 0.3210590), wk = 0.0029326 k( 82) = ( 0.0000000 0.5522475 0.3103047), wk = 0.0029326 k( 83) = ( 0.0000000 0.5577613 0.2995505), wk = 0.0029326 k( 84) = ( 0.0000000 0.5632751 0.2887962), wk = 0.0029326 k( 85) = ( 0.0000000 0.5632751 0.2887962), wk = 0.0029326 k( 86) = ( 0.0125000 0.5632751 0.2887962), wk = 0.0029326 k( 87) = ( 0.0250000 0.5632751 0.2887962), wk = 0.0029326 k( 88) = ( 0.0375000 0.5632751 0.2887962), wk = 0.0029326 k( 89) = ( 0.0500000 0.5632751 0.2887962), wk = 0.0029326 k( 90) = ( 0.0625000 0.5632751 0.2887962), wk = 0.0029326 k( 91) = ( 0.0750000 0.5632751 0.2887962), wk = 0.0029326 k( 92) = ( 0.0875000 0.5632751 0.2887962), wk = 0.0029326 k( 93) = ( 0.1000000 0.5632751 0.2887962), wk = 0.0029326 k( 94) = ( 0.1125000 0.5632751 0.2887962), wk = 0.0029326 k( 95) = ( 0.1250000 0.5632751 0.2887962), wk = 0.0029326 k( 96) = ( 0.1375000 0.5632751 0.2887962), wk = 0.0029326 k( 97) = ( 0.1500000 0.5632751 0.2887962), wk = 0.0029326 k( 98) = ( 0.1625000 0.5632751 0.2887962), wk = 0.0029326 k( 99) = ( 0.1750000 0.5632751 0.2887962), wk = 0.0029326 k( 100) = ( 0.1875000 0.5632751 0.2887962), wk = 0.0029326 k( 101) = ( 0.2000000 0.5632751 0.2887962), wk = 0.0029326 k( 102) = ( 0.2125000 0.5632751 0.2887962), wk = 0.0029326 k( 103) = ( 0.2250000 0.5632751 0.2887962), wk = 0.0029326 k( 104) = ( 0.2375000 0.5632751 0.2887962), wk = 0.0029326 k( 105) = ( 0.2500000 0.5632751 0.2887962), wk = 0.0029326 k( 106) = ( 0.2625000 0.5632751 0.2887962), wk = 0.0029326 k( 107) = ( 0.2750000 0.5632751 0.2887962), wk = 0.0029326 k( 108) = ( 0.2875000 0.5632751 0.2887962), wk = 0.0029326 k( 109) = ( 0.3000000 0.5632751 0.2887962), wk = 0.0029326 k( 110) = ( 0.3125000 0.5632751 0.2887962), wk = 0.0029326 k( 111) = ( 0.3250000 0.5632751 0.2887962), wk = 0.0029326 k( 112) = ( 0.3375000 0.5632751 0.2887962), wk = 0.0029326 k( 113) = ( 0.3500000 0.5632751 0.2887962), wk = 0.0029326 k( 114) = ( 0.3625000 0.5632751 0.2887962), wk = 0.0029326 k( 115) = ( 0.3750000 0.5632751 0.2887962), wk = 0.0029326 k( 116) = ( 0.3875000 0.5632751 0.2887962), wk = 0.0029326 k( 117) = ( 0.4000000 0.5632751 0.2887962), wk = 0.0029326 k( 118) = ( 0.4125000 0.5632751 0.2887962), wk = 0.0029326 k( 119) = ( 0.4250000 0.5632751 0.2887962), wk = 0.0029326 k( 120) = ( 0.4375000 0.5632751 0.2887962), wk = 0.0029326 k( 121) = ( 0.4500000 0.5632751 0.2887962), wk = 0.0029326 k( 122) = ( 0.4625000 0.5632751 0.2887962), wk = 0.0029326 k( 123) = ( 0.4750000 0.5632751 0.2887962), wk = 0.0029326 k( 124) = ( 0.4875000 0.5632751 0.2887962), wk = 0.0029326 k( 125) = ( 0.5000000 0.5632751 0.2887962), wk = 0.0029326 k( 126) = ( 0.5000000 0.5632751 0.2887962), wk = 0.0029326 k( 127) = ( 0.5000000 0.5687889 0.2780419), wk = 0.0029326 k( 128) = ( 0.5000000 0.5743027 0.2672877), wk = 0.0029326 k( 129) = ( 0.5000000 0.5798165 0.2565334), wk = 0.0029326 k( 130) = ( 0.5000000 0.5853303 0.2457792), wk = 0.0029326 k( 131) = ( 0.5000000 0.5908441 0.2350249), wk = 0.0029326 k( 132) = ( 0.5000000 0.5963579 0.2242706), wk = 0.0029326 k( 133) = ( 0.5000000 0.6018717 0.2135164), wk = 0.0029326 k( 134) = ( 0.5000000 0.6073855 0.2027621), wk = 0.0029326 k( 135) = ( 0.5000000 0.6128993 0.1920079), wk = 0.0029326 k( 136) = ( 0.5000000 0.6128993 0.1920079), wk = 0.0029326 k( 137) = ( 0.5000000 0.6108317 0.1799747), wk = 0.0029326 k( 138) = ( 0.5000000 0.6087640 0.1679415), wk = 0.0029326 k( 139) = ( 0.5000000 0.6066963 0.1559083), wk = 0.0029326 k( 140) = ( 0.5000000 0.6046286 0.1438752), wk = 0.0029326 k( 141) = ( 0.5000000 0.6025610 0.1318420), wk = 0.0029326 k( 142) = ( 0.5000000 0.6004933 0.1198088), wk = 0.0029326 k( 143) = ( 0.5000000 0.5984256 0.1077756), wk = 0.0029326 k( 144) = ( 0.5000000 0.5963579 0.0957424), wk = 0.0029326 k( 145) = ( 0.5000000 0.5942902 0.0837093), wk = 0.0029326 k( 146) = ( 0.5000000 0.5922226 0.0716761), wk = 0.0029326 k( 147) = ( 0.5000000 0.5901549 0.0596429), wk = 0.0029326 k( 148) = ( 0.5000000 0.5880872 0.0476097), wk = 0.0029326 k( 149) = ( 0.5000000 0.5860195 0.0355766), wk = 0.0029326 k( 150) = ( 0.5000000 0.5839519 0.0235434), wk = 0.0029326 k( 151) = ( 0.5000000 0.5818842 0.0115102), wk = 0.0029326 k( 152) = ( 0.5000000 0.5798165 -0.0005230), wk = 0.0029326 k( 153) = ( 0.5000000 0.5777488 -0.0125561), wk = 0.0029326 k( 154) = ( 0.5000000 0.5756812 -0.0245893), wk = 0.0029326 k( 155) = ( 0.5000000 0.5736135 -0.0366225), wk = 0.0029326 k( 156) = ( 0.5000000 0.5715458 -0.0486557), wk = 0.0029326 k( 157) = ( 0.5000000 0.5694781 -0.0606888), wk = 0.0029326 k( 158) = ( 0.5000000 0.5674104 -0.0727220), wk = 0.0029326 k( 159) = ( 0.5000000 0.5653428 -0.0847552), wk = 0.0029326 k( 160) = ( 0.5000000 0.5632751 -0.0967884), wk = 0.0029326 k( 161) = ( 0.5000000 0.5632751 -0.0967884), wk = 0.0029326 k( 162) = ( 0.4875000 0.5632751 -0.0967884), wk = 0.0029326 k( 163) = ( 0.4750000 0.5632751 -0.0967884), wk = 0.0029326 k( 164) = ( 0.4625000 0.5632751 -0.0967884), wk = 0.0029326 k( 165) = ( 0.4500000 0.5632751 -0.0967884), wk = 0.0029326 k( 166) = ( 0.4375000 0.5632751 -0.0967884), wk = 0.0029326 k( 167) = ( 0.4250000 0.5632751 -0.0967884), wk = 0.0029326 k( 168) = ( 0.4125000 0.5632751 -0.0967884), wk = 0.0029326 k( 169) = ( 0.4000000 0.5632751 -0.0967884), wk = 0.0029326 k( 170) = ( 0.3875000 0.5632751 -0.0967884), wk = 0.0029326 k( 171) = ( 0.3750000 0.5632751 -0.0967884), wk = 0.0029326 k( 172) = ( 0.3625000 0.5632751 -0.0967884), wk = 0.0029326 k( 173) = ( 0.3500000 0.5632751 -0.0967884), wk = 0.0029326 k( 174) = ( 0.3375000 0.5632751 -0.0967884), wk = 0.0029326 k( 175) = ( 0.3250000 0.5632751 -0.0967884), wk = 0.0029326 k( 176) = ( 0.3125000 0.5632751 -0.0967884), wk = 0.0029326 k( 177) = ( 0.3000000 0.5632751 -0.0967884), wk = 0.0029326 k( 178) = ( 0.2875000 0.5632751 -0.0967884), wk = 0.0029326 k( 179) = ( 0.2750000 0.5632751 -0.0967884), wk = 0.0029326 k( 180) = ( 0.2625000 0.5632751 -0.0967884), wk = 0.0029326 k( 181) = ( 0.2500000 0.5632751 -0.0967884), wk = 0.0029326 k( 182) = ( 0.2375000 0.5632751 -0.0967884), wk = 0.0029326 k( 183) = ( 0.2250000 0.5632751 -0.0967884), wk = 0.0029326 k( 184) = ( 0.2125000 0.5632751 -0.0967884), wk = 0.0029326 k( 185) = ( 0.2000000 0.5632751 -0.0967884), wk = 0.0029326 k( 186) = ( 0.1875000 0.5632751 -0.0967884), wk = 0.0029326 k( 187) = ( 0.1750000 0.5632751 -0.0967884), wk = 0.0029326 k( 188) = ( 0.1625000 0.5632751 -0.0967884), wk = 0.0029326 k( 189) = ( 0.1500000 0.5632751 -0.0967884), wk = 0.0029326 k( 190) = ( 0.1375000 0.5632751 -0.0967884), wk = 0.0029326 k( 191) = ( 0.1250000 0.5632751 -0.0967884), wk = 0.0029326 k( 192) = ( 0.1125000 0.5632751 -0.0967884), wk = 0.0029326 k( 193) = ( 0.1000000 0.5632751 -0.0967884), wk = 0.0029326 k( 194) = ( 0.0875000 0.5632751 -0.0967884), wk = 0.0029326 k( 195) = ( 0.0750000 0.5632751 -0.0967884), wk = 0.0029326 k( 196) = ( 0.0625000 0.5632751 -0.0967884), wk = 0.0029326 k( 197) = ( 0.0500000 0.5632751 -0.0967884), wk = 0.0029326 k( 198) = ( 0.0375000 0.5632751 -0.0967884), wk = 0.0029326 k( 199) = ( 0.0250000 0.5632751 -0.0967884), wk = 0.0029326 k( 200) = ( 0.0125000 0.5632751 -0.0967884), wk = 0.0029326 k( 201) = ( 0.0000000 0.5632751 -0.0967884), wk = 0.0029326 k( 202) = ( 0.0000000 0.5632751 -0.0967884), wk = 0.0029326 k( 203) = ( 0.0000000 0.5653428 -0.0847552), wk = 0.0029326 k( 204) = ( 0.0000000 0.5674104 -0.0727220), wk = 0.0029326 k( 205) = ( 0.0000000 0.5694781 -0.0606888), wk = 0.0029326 k( 206) = ( 0.0000000 0.5715458 -0.0486557), wk = 0.0029326 k( 207) = ( 0.0000000 0.5736135 -0.0366225), wk = 0.0029326 k( 208) = ( 0.0000000 0.5756812 -0.0245893), wk = 0.0029326 k( 209) = ( 0.0000000 0.5777488 -0.0125561), wk = 0.0029326 k( 210) = ( 0.0000000 0.5798165 -0.0005230), wk = 0.0029326 k( 211) = ( 0.0000000 0.5818842 0.0115102), wk = 0.0029326 k( 212) = ( 0.0000000 0.5839519 0.0235434), wk = 0.0029326 k( 213) = ( 0.0000000 0.5860195 0.0355766), wk = 0.0029326 k( 214) = ( 0.0000000 0.5880872 0.0476097), wk = 0.0029326 k( 215) = ( 0.0000000 0.5901549 0.0596429), wk = 0.0029326 k( 216) = ( 0.0000000 0.5922226 0.0716761), wk = 0.0029326 k( 217) = ( 0.0000000 0.5942902 0.0837093), wk = 0.0029326 k( 218) = ( 0.0000000 0.5963579 0.0957424), wk = 0.0029326 k( 219) = ( 0.0000000 0.5984256 0.1077756), wk = 0.0029326 k( 220) = ( 0.0000000 0.6004933 0.1198088), wk = 0.0029326 k( 221) = ( 0.0000000 0.6025610 0.1318420), wk = 0.0029326 k( 222) = ( 0.0000000 0.6046286 0.1438752), wk = 0.0029326 k( 223) = ( 0.0000000 0.6066963 0.1559083), wk = 0.0029326 k( 224) = ( 0.0000000 0.6087640 0.1679415), wk = 0.0029326 k( 225) = ( 0.0000000 0.6108317 0.1799747), wk = 0.0029326 k( 226) = ( 0.0000000 0.6128993 0.1920079), wk = 0.0029326 k( 227) = ( 0.5000000 0.5136508 0.3855846), wk = 0.0029326 k( 228) = ( 0.5000000 0.5011227 0.3855846), wk = 0.0029326 k( 229) = ( 0.5000000 0.4885947 0.3855846), wk = 0.0029326 k( 230) = ( 0.5000000 0.4760666 0.3855846), wk = 0.0029326 k( 231) = ( 0.5000000 0.4635385 0.3855846), wk = 0.0029326 k( 232) = ( 0.5000000 0.4510105 0.3855846), wk = 0.0029326 k( 233) = ( 0.5000000 0.4384824 0.3855846), wk = 0.0029326 k( 234) = ( 0.5000000 0.4259543 0.3855846), wk = 0.0029326 k( 235) = ( 0.5000000 0.4134263 0.3855846), wk = 0.0029326 k( 236) = ( 0.5000000 0.4008982 0.3855846), wk = 0.0029326 k( 237) = ( 0.5000000 0.3883701 0.3855846), wk = 0.0029326 k( 238) = ( 0.5000000 0.3758421 0.3855846), wk = 0.0029326 k( 239) = ( 0.5000000 0.3633140 0.3855846), wk = 0.0029326 k( 240) = ( 0.5000000 0.3507859 0.3855846), wk = 0.0029326 k( 241) = ( 0.5000000 0.3382579 0.3855846), wk = 0.0029326 k( 242) = ( 0.5000000 0.3257298 0.3855846), wk = 0.0029326 k( 243) = ( 0.5000000 0.3132017 0.3855846), wk = 0.0029326 k( 244) = ( 0.5000000 0.3006736 0.3855846), wk = 0.0029326 k( 245) = ( 0.5000000 0.2881456 0.3855846), wk = 0.0029326 k( 246) = ( 0.5000000 0.2756175 0.3855846), wk = 0.0029326 k( 247) = ( 0.5000000 0.2630894 0.3855846), wk = 0.0029326 k( 248) = ( 0.5000000 0.2505614 0.3855846), wk = 0.0029326 k( 249) = ( 0.5000000 0.2380333 0.3855846), wk = 0.0029326 k( 250) = ( 0.5000000 0.2255052 0.3855846), wk = 0.0029326 k( 251) = ( 0.5000000 0.2129772 0.3855846), wk = 0.0029326 k( 252) = ( 0.5000000 0.2004491 0.3855846), wk = 0.0029326 k( 253) = ( 0.5000000 0.1879210 0.3855846), wk = 0.0029326 k( 254) = ( 0.5000000 0.1753930 0.3855846), wk = 0.0029326 k( 255) = ( 0.5000000 0.1628649 0.3855846), wk = 0.0029326 k( 256) = ( 0.5000000 0.1503368 0.3855846), wk = 0.0029326 k( 257) = ( 0.5000000 0.1378088 0.3855846), wk = 0.0029326 k( 258) = ( 0.5000000 0.1252807 0.3855846), wk = 0.0029326 k( 259) = ( 0.5000000 0.1127526 0.3855846), wk = 0.0029326 k( 260) = ( 0.5000000 0.1002245 0.3855846), wk = 0.0029326 k( 261) = ( 0.5000000 0.0876965 0.3855846), wk = 0.0029326 k( 262) = ( 0.5000000 0.0751684 0.3855846), wk = 0.0029326 k( 263) = ( 0.5000000 0.0626403 0.3855846), wk = 0.0029326 k( 264) = ( 0.5000000 0.0501123 0.3855846), wk = 0.0029326 k( 265) = ( 0.5000000 0.0375842 0.3855846), wk = 0.0029326 k( 266) = ( 0.5000000 0.0250561 0.3855846), wk = 0.0029326 k( 267) = ( 0.5000000 0.0125281 0.3855846), wk = 0.0029326 k( 268) = ( 0.5000000 -0.0000000 0.3855846), wk = 0.0029326 k( 269) = ( 0.5000000 -0.0000000 0.3855846), wk = 0.0029326 k( 270) = ( 0.5000000 -0.0000000 0.3731464), wk = 0.0029326 k( 271) = ( 0.5000000 -0.0000000 0.3607082), wk = 0.0029326 k( 272) = ( 0.5000000 -0.0000000 0.3482699), wk = 0.0029326 k( 273) = ( 0.5000000 -0.0000000 0.3358317), wk = 0.0029326 k( 274) = ( 0.5000000 -0.0000000 0.3233935), wk = 0.0029326 k( 275) = ( 0.5000000 -0.0000000 0.3109553), wk = 0.0029326 k( 276) = ( 0.5000000 -0.0000000 0.2985171), wk = 0.0029326 k( 277) = ( 0.5000000 -0.0000000 0.2860789), wk = 0.0029326 k( 278) = ( 0.5000000 -0.0000000 0.2736407), wk = 0.0029326 k( 279) = ( 0.5000000 -0.0000000 0.2612025), wk = 0.0029326 k( 280) = ( 0.5000000 -0.0000000 0.2487642), wk = 0.0029326 k( 281) = ( 0.5000000 -0.0000000 0.2363260), wk = 0.0029326 k( 282) = ( 0.5000000 -0.0000000 0.2238878), wk = 0.0029326 k( 283) = ( 0.5000000 -0.0000000 0.2114496), wk = 0.0029326 k( 284) = ( 0.5000000 -0.0000000 0.1990114), wk = 0.0029326 k( 285) = ( 0.5000000 -0.0000000 0.1865732), wk = 0.0029326 k( 286) = ( 0.5000000 -0.0000000 0.1741350), wk = 0.0029326 k( 287) = ( 0.5000000 -0.0000000 0.1616968), wk = 0.0029326 k( 288) = ( 0.5000000 -0.0000000 0.1492585), wk = 0.0029326 k( 289) = ( 0.5000000 -0.0000000 0.1368203), wk = 0.0029326 k( 290) = ( 0.5000000 -0.0000000 0.1243821), wk = 0.0029326 k( 291) = ( 0.5000000 -0.0000000 0.1119439), wk = 0.0029326 k( 292) = ( 0.5000000 -0.0000000 0.0995057), wk = 0.0029326 k( 293) = ( 0.5000000 -0.0000000 0.0870675), wk = 0.0029326 k( 294) = ( 0.5000000 -0.0000000 0.0746293), wk = 0.0029326 k( 295) = ( 0.5000000 -0.0000000 0.0621911), wk = 0.0029326 k( 296) = ( 0.5000000 -0.0000000 0.0497528), wk = 0.0029326 k( 297) = ( 0.5000000 -0.0000000 0.0373146), wk = 0.0029326 k( 298) = ( 0.5000000 -0.0000000 0.0248764), wk = 0.0029326 k( 299) = ( 0.5000000 -0.0000000 0.0124382), wk = 0.0029326 k( 300) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0029326 k( 301) = ( 0.0000000 0.0000000 0.3855846), wk = 0.0029326 k( 302) = ( 0.0125000 -0.0000000 0.3855846), wk = 0.0029326 k( 303) = ( 0.0250000 -0.0000000 0.3855846), wk = 0.0029326 k( 304) = ( 0.0375000 -0.0000000 0.3855846), wk = 0.0029326 k( 305) = ( 0.0500000 -0.0000000 0.3855846), wk = 0.0029326 k( 306) = ( 0.0625000 -0.0000000 0.3855846), wk = 0.0029326 k( 307) = ( 0.0750000 -0.0000000 0.3855846), wk = 0.0029326 k( 308) = ( 0.0875000 -0.0000000 0.3855846), wk = 0.0029326 k( 309) = ( 0.1000000 -0.0000000 0.3855846), wk = 0.0029326 k( 310) = ( 0.1125000 -0.0000000 0.3855846), wk = 0.0029326 k( 311) = ( 0.1250000 -0.0000000 0.3855846), wk = 0.0029326 k( 312) = ( 0.1375000 -0.0000000 0.3855846), wk = 0.0029326 k( 313) = ( 0.1500000 -0.0000000 0.3855846), wk = 0.0029326 k( 314) = ( 0.1625000 -0.0000000 0.3855846), wk = 0.0029326 k( 315) = ( 0.1750000 -0.0000000 0.3855846), wk = 0.0029326 k( 316) = ( 0.1875000 -0.0000000 0.3855846), wk = 0.0029326 k( 317) = ( 0.2000000 -0.0000000 0.3855846), wk = 0.0029326 k( 318) = ( 0.2125000 -0.0000000 0.3855846), wk = 0.0029326 k( 319) = ( 0.2250000 -0.0000000 0.3855846), wk = 0.0029326 k( 320) = ( 0.2375000 -0.0000000 0.3855846), wk = 0.0029326 k( 321) = ( 0.2500000 -0.0000000 0.3855846), wk = 0.0029326 k( 322) = ( 0.2625000 -0.0000000 0.3855846), wk = 0.0029326 k( 323) = ( 0.2750000 -0.0000000 0.3855846), wk = 0.0029326 k( 324) = ( 0.2875000 -0.0000000 0.3855846), wk = 0.0029326 k( 325) = ( 0.3000000 -0.0000000 0.3855846), wk = 0.0029326 k( 326) = ( 0.3125000 -0.0000000 0.3855846), wk = 0.0029326 k( 327) = ( 0.3250000 -0.0000000 0.3855846), wk = 0.0029326 k( 328) = ( 0.3375000 -0.0000000 0.3855846), wk = 0.0029326 k( 329) = ( 0.3500000 -0.0000000 0.3855846), wk = 0.0029326 k( 330) = ( 0.3625000 -0.0000000 0.3855846), wk = 0.0029326 k( 331) = ( 0.3750000 -0.0000000 0.3855846), wk = 0.0029326 k( 332) = ( 0.3875000 -0.0000000 0.3855846), wk = 0.0029326 k( 333) = ( 0.4000000 -0.0000000 0.3855846), wk = 0.0029326 k( 334) = ( 0.4125000 -0.0000000 0.3855846), wk = 0.0029326 k( 335) = ( 0.4250000 -0.0000000 0.3855846), wk = 0.0029326 k( 336) = ( 0.4375000 -0.0000000 0.3855846), wk = 0.0029326 k( 337) = ( 0.4500000 -0.0000000 0.3855846), wk = 0.0029326 k( 338) = ( 0.4625000 -0.0000000 0.3855846), wk = 0.0029326 k( 339) = ( 0.4750000 -0.0000000 0.3855846), wk = 0.0029326 k( 340) = ( 0.4875000 -0.0000000 0.3855846), wk = 0.0029326 k( 341) = ( 0.5000000 -0.0000000 0.3855846), wk = 0.0029326 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 2) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0029326 k( 3) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0029326 k( 4) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0029326 k( 5) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0029326 k( 6) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0029326 k( 7) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0029326 k( 8) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0029326 k( 9) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0029326 k( 10) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0029326 k( 11) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0029326 k( 12) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0029326 k( 13) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0029326 k( 14) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0029326 k( 15) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0029326 k( 16) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0029326 k( 17) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0029326 k( 18) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0029326 k( 19) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0029326 k( 20) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0029326 k( 21) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0029326 k( 22) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0029326 k( 23) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0029326 k( 24) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0029326 k( 25) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0029326 k( 26) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0029326 k( 27) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0029326 k( 28) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0029326 k( 29) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0029326 k( 30) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0029326 k( 31) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0029326 k( 32) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 33) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 34) = ( 0.0000000 0.0111207 0.5027915), wk = 0.0029326 k( 35) = ( 0.0000000 0.0222415 0.5055830), wk = 0.0029326 k( 36) = ( 0.0000000 0.0333622 0.5083745), wk = 0.0029326 k( 37) = ( 0.0000000 0.0444830 0.5111660), wk = 0.0029326 k( 38) = ( 0.0000000 0.0556037 0.5139575), wk = 0.0029326 k( 39) = ( 0.0000000 0.0667244 0.5167490), wk = 0.0029326 k( 40) = ( 0.0000000 0.0778452 0.5195405), wk = 0.0029326 k( 41) = ( 0.0000000 0.0889659 0.5223320), wk = 0.0029326 k( 42) = ( 0.0000000 0.1000866 0.5251235), wk = 0.0029326 k( 43) = ( 0.0000000 0.1112074 0.5279150), wk = 0.0029326 k( 44) = ( 0.0000000 0.1223281 0.5307065), wk = 0.0029326 k( 45) = ( 0.0000000 0.1334489 0.5334980), wk = 0.0029326 k( 46) = ( 0.0000000 0.1445696 0.5362894), wk = 0.0029326 k( 47) = ( 0.0000000 0.1556903 0.5390810), wk = 0.0029326 k( 48) = ( 0.0000000 0.1668111 0.5418724), wk = 0.0029326 k( 49) = ( 0.0000000 0.1779318 0.5446639), wk = 0.0029326 k( 50) = ( 0.0000000 0.1890525 0.5474554), wk = 0.0029326 k( 51) = ( 0.0000000 0.2001733 0.5502469), wk = 0.0029326 k( 52) = ( 0.0000000 0.2112940 0.5530384), wk = 0.0029326 k( 53) = ( 0.0000000 0.2224147 0.5558299), wk = 0.0029326 k( 54) = ( 0.0000000 0.2335355 0.5586214), wk = 0.0029326 k( 55) = ( 0.0000000 0.2446562 0.5614129), wk = 0.0029326 k( 56) = ( 0.0000000 0.2557770 0.5642044), wk = 0.0029326 k( 57) = ( 0.0000000 0.2668977 0.5669959), wk = 0.0029326 k( 58) = ( 0.0000000 0.2780184 0.5697874), wk = 0.0029326 k( 59) = ( 0.0000000 0.2891392 0.5725789), wk = 0.0029326 k( 60) = ( 0.0000000 0.3002599 0.5753704), wk = 0.0029326 k( 61) = ( 0.0000000 0.3113807 0.5781619), wk = 0.0029326 k( 62) = ( 0.0000000 0.3225014 0.5809534), wk = 0.0029326 k( 63) = ( 0.0000000 0.3336221 0.5837449), wk = 0.0029326 k( 64) = ( 0.0000000 0.3447429 0.5865364), wk = 0.0029326 k( 65) = ( 0.0000000 0.3558636 0.5893279), wk = 0.0029326 k( 66) = ( 0.0000000 0.3669843 0.5921194), wk = 0.0029326 k( 67) = ( 0.0000000 0.3781051 0.5949109), wk = 0.0029326 k( 68) = ( 0.0000000 0.3892258 0.5977024), wk = 0.0029326 k( 69) = ( 0.0000000 0.4003466 0.6004939), wk = 0.0029326 k( 70) = ( 0.0000000 0.4114673 0.6032854), wk = 0.0029326 k( 71) = ( 0.0000000 0.4225880 0.6060769), wk = 0.0029326 k( 72) = ( 0.0000000 0.4337088 0.6088684), wk = 0.0029326 k( 73) = ( 0.0000000 0.4448295 0.6116599), wk = 0.0029326 k( 74) = ( 0.0000000 0.4559502 0.6144513), wk = 0.0029326 k( 75) = ( 0.0000000 0.4559502 0.6144513), wk = 0.0029326 k( 76) = ( 0.0000000 0.4608447 0.6017345), wk = 0.0029326 k( 77) = ( 0.0000000 0.4657391 0.5890177), wk = 0.0029326 k( 78) = ( 0.0000000 0.4706335 0.5763009), wk = 0.0029326 k( 79) = ( 0.0000000 0.4755279 0.5635841), wk = 0.0029326 k( 80) = ( 0.0000000 0.4804223 0.5508673), wk = 0.0029326 k( 81) = ( 0.0000000 0.4853168 0.5381504), wk = 0.0029326 k( 82) = ( 0.0000000 0.4902112 0.5254336), wk = 0.0029326 k( 83) = ( 0.0000000 0.4951056 0.5127168), wk = 0.0029326 k( 84) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0029326 k( 85) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0029326 k( 86) = ( 0.0125000 0.5000000 0.5000000), wk = 0.0029326 k( 87) = ( 0.0250000 0.5000000 0.5000000), wk = 0.0029326 k( 88) = ( 0.0375000 0.5000000 0.5000000), wk = 0.0029326 k( 89) = ( 0.0500000 0.5000000 0.5000000), wk = 0.0029326 k( 90) = ( 0.0625000 0.5000000 0.5000000), wk = 0.0029326 k( 91) = ( 0.0750000 0.5000000 0.5000000), wk = 0.0029326 k( 92) = ( 0.0875000 0.5000000 0.5000000), wk = 0.0029326 k( 93) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0029326 k( 94) = ( 0.1125000 0.5000000 0.5000000), wk = 0.0029326 k( 95) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0029326 k( 96) = ( 0.1375000 0.5000000 0.5000000), wk = 0.0029326 k( 97) = ( 0.1500000 0.5000000 0.5000000), wk = 0.0029326 k( 98) = ( 0.1625000 0.5000000 0.5000000), wk = 0.0029326 k( 99) = ( 0.1750000 0.5000000 0.5000000), wk = 0.0029326 k( 100) = ( 0.1875000 0.5000000 0.5000000), wk = 0.0029326 k( 101) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0029326 k( 102) = ( 0.2125000 0.5000000 0.5000000), wk = 0.0029326 k( 103) = ( 0.2250000 0.5000000 0.5000000), wk = 0.0029326 k( 104) = ( 0.2375000 0.5000000 0.5000000), wk = 0.0029326 k( 105) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0029326 k( 106) = ( 0.2625000 0.5000000 0.5000000), wk = 0.0029326 k( 107) = ( 0.2750000 0.5000000 0.5000000), wk = 0.0029326 k( 108) = ( 0.2875000 0.5000000 0.5000000), wk = 0.0029326 k( 109) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0029326 k( 110) = ( 0.3125000 0.5000000 0.5000000), wk = 0.0029326 k( 111) = ( 0.3250000 0.5000000 0.5000000), wk = 0.0029326 k( 112) = ( 0.3375000 0.5000000 0.5000000), wk = 0.0029326 k( 113) = ( 0.3500000 0.5000000 0.5000000), wk = 0.0029326 k( 114) = ( 0.3625000 0.5000000 0.5000000), wk = 0.0029326 k( 115) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0029326 k( 116) = ( 0.3875000 0.5000000 0.5000000), wk = 0.0029326 k( 117) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0029326 k( 118) = ( 0.4125000 0.5000000 0.5000000), wk = 0.0029326 k( 119) = ( 0.4250000 0.5000000 0.5000000), wk = 0.0029326 k( 120) = ( 0.4375000 0.5000000 0.5000000), wk = 0.0029326 k( 121) = ( 0.4500000 0.5000000 0.5000000), wk = 0.0029326 k( 122) = ( 0.4625000 0.5000000 0.5000000), wk = 0.0029326 k( 123) = ( 0.4750000 0.5000000 0.5000000), wk = 0.0029326 k( 124) = ( 0.4875000 0.5000000 0.5000000), wk = 0.0029326 k( 125) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029326 k( 126) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029326 k( 127) = ( 0.5000000 0.5048944 0.4872832), wk = 0.0029326 k( 128) = ( 0.5000000 0.5097888 0.4745664), wk = 0.0029326 k( 129) = ( 0.5000000 0.5146833 0.4618496), wk = 0.0029326 k( 130) = ( 0.5000000 0.5195777 0.4491327), wk = 0.0029326 k( 131) = ( 0.5000000 0.5244721 0.4364159), wk = 0.0029326 k( 132) = ( 0.5000000 0.5293665 0.4236991), wk = 0.0029326 k( 133) = ( 0.5000000 0.5342609 0.4109823), wk = 0.0029326 k( 134) = ( 0.5000000 0.5391553 0.3982655), wk = 0.0029326 k( 135) = ( 0.5000000 0.5440498 0.3855486), wk = 0.0029326 k( 136) = ( 0.5000000 0.5440498 0.3855486), wk = 0.0029326 k( 137) = ( 0.5000000 0.5422144 0.3694841), wk = 0.0029326 k( 138) = ( 0.5000000 0.5403790 0.3534196), wk = 0.0029326 k( 139) = ( 0.5000000 0.5385435 0.3373551), wk = 0.0029326 k( 140) = ( 0.5000000 0.5367081 0.3212905), wk = 0.0029326 k( 141) = ( 0.5000000 0.5348727 0.3052260), wk = 0.0029326 k( 142) = ( 0.5000000 0.5330373 0.2891615), wk = 0.0029326 k( 143) = ( 0.5000000 0.5312019 0.2730970), wk = 0.0029326 k( 144) = ( 0.5000000 0.5293665 0.2570324), wk = 0.0029326 k( 145) = ( 0.5000000 0.5275311 0.2409679), wk = 0.0029326 k( 146) = ( 0.5000000 0.5256957 0.2249034), wk = 0.0029326 k( 147) = ( 0.5000000 0.5238603 0.2088388), wk = 0.0029326 k( 148) = ( 0.5000000 0.5220249 0.1927743), wk = 0.0029326 k( 149) = ( 0.5000000 0.5201895 0.1767098), wk = 0.0029326 k( 150) = ( 0.5000000 0.5183541 0.1606453), wk = 0.0029326 k( 151) = ( 0.5000000 0.5165187 0.1445807), wk = 0.0029326 k( 152) = ( 0.5000000 0.5146833 0.1285162), wk = 0.0029326 k( 153) = ( 0.5000000 0.5128478 0.1124517), wk = 0.0029326 k( 154) = ( 0.5000000 0.5110124 0.0963872), wk = 0.0029326 k( 155) = ( 0.5000000 0.5091770 0.0803226), wk = 0.0029326 k( 156) = ( 0.5000000 0.5073416 0.0642581), wk = 0.0029326 k( 157) = ( 0.5000000 0.5055062 0.0481936), wk = 0.0029326 k( 158) = ( 0.5000000 0.5036708 0.0321290), wk = 0.0029326 k( 159) = ( 0.5000000 0.5018354 0.0160645), wk = 0.0029326 k( 160) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029326 k( 161) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029326 k( 162) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0029326 k( 163) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0029326 k( 164) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0029326 k( 165) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0029326 k( 166) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0029326 k( 167) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0029326 k( 168) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0029326 k( 169) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0029326 k( 170) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0029326 k( 171) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0029326 k( 172) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0029326 k( 173) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0029326 k( 174) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0029326 k( 175) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0029326 k( 176) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0029326 k( 177) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0029326 k( 178) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0029326 k( 179) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0029326 k( 180) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0029326 k( 181) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0029326 k( 182) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0029326 k( 183) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0029326 k( 184) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0029326 k( 185) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0029326 k( 186) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0029326 k( 187) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0029326 k( 188) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0029326 k( 189) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0029326 k( 190) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0029326 k( 191) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0029326 k( 192) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0029326 k( 193) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0029326 k( 194) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0029326 k( 195) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0029326 k( 196) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0029326 k( 197) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0029326 k( 198) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0029326 k( 199) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0029326 k( 200) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0029326 k( 201) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029326 k( 202) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029326 k( 203) = ( 0.0000000 0.5018354 0.0160645), wk = 0.0029326 k( 204) = ( 0.0000000 0.5036708 0.0321290), wk = 0.0029326 k( 205) = ( 0.0000000 0.5055062 0.0481936), wk = 0.0029326 k( 206) = ( 0.0000000 0.5073416 0.0642581), wk = 0.0029326 k( 207) = ( 0.0000000 0.5091770 0.0803226), wk = 0.0029326 k( 208) = ( 0.0000000 0.5110124 0.0963872), wk = 0.0029326 k( 209) = ( 0.0000000 0.5128478 0.1124517), wk = 0.0029326 k( 210) = ( 0.0000000 0.5146833 0.1285162), wk = 0.0029326 k( 211) = ( 0.0000000 0.5165187 0.1445807), wk = 0.0029326 k( 212) = ( 0.0000000 0.5183541 0.1606453), wk = 0.0029326 k( 213) = ( 0.0000000 0.5201895 0.1767098), wk = 0.0029326 k( 214) = ( 0.0000000 0.5220249 0.1927743), wk = 0.0029326 k( 215) = ( 0.0000000 0.5238603 0.2088388), wk = 0.0029326 k( 216) = ( 0.0000000 0.5256957 0.2249034), wk = 0.0029326 k( 217) = ( 0.0000000 0.5275311 0.2409679), wk = 0.0029326 k( 218) = ( 0.0000000 0.5293665 0.2570324), wk = 0.0029326 k( 219) = ( 0.0000000 0.5312019 0.2730970), wk = 0.0029326 k( 220) = ( 0.0000000 0.5330373 0.2891615), wk = 0.0029326 k( 221) = ( 0.0000000 0.5348727 0.3052260), wk = 0.0029326 k( 222) = ( 0.0000000 0.5367081 0.3212905), wk = 0.0029326 k( 223) = ( 0.0000000 0.5385435 0.3373551), wk = 0.0029326 k( 224) = ( 0.0000000 0.5403790 0.3534196), wk = 0.0029326 k( 225) = ( 0.0000000 0.5422144 0.3694841), wk = 0.0029326 k( 226) = ( 0.0000000 0.5440498 0.3855486), wk = 0.0029326 k( 227) = ( 0.5000000 0.4559502 0.6144513), wk = 0.0029326 k( 228) = ( 0.5000000 0.4448295 0.6116599), wk = 0.0029326 k( 229) = ( 0.5000000 0.4337088 0.6088684), wk = 0.0029326 k( 230) = ( 0.5000000 0.4225880 0.6060769), wk = 0.0029326 k( 231) = ( 0.5000000 0.4114673 0.6032854), wk = 0.0029326 k( 232) = ( 0.5000000 0.4003466 0.6004939), wk = 0.0029326 k( 233) = ( 0.5000000 0.3892258 0.5977024), wk = 0.0029326 k( 234) = ( 0.5000000 0.3781051 0.5949109), wk = 0.0029326 k( 235) = ( 0.5000000 0.3669843 0.5921194), wk = 0.0029326 k( 236) = ( 0.5000000 0.3558636 0.5893279), wk = 0.0029326 k( 237) = ( 0.5000000 0.3447429 0.5865364), wk = 0.0029326 k( 238) = ( 0.5000000 0.3336221 0.5837449), wk = 0.0029326 k( 239) = ( 0.5000000 0.3225014 0.5809534), wk = 0.0029326 k( 240) = ( 0.5000000 0.3113807 0.5781619), wk = 0.0029326 k( 241) = ( 0.5000000 0.3002599 0.5753704), wk = 0.0029326 k( 242) = ( 0.5000000 0.2891392 0.5725789), wk = 0.0029326 k( 243) = ( 0.5000000 0.2780184 0.5697874), wk = 0.0029326 k( 244) = ( 0.5000000 0.2668977 0.5669959), wk = 0.0029326 k( 245) = ( 0.5000000 0.2557770 0.5642044), wk = 0.0029326 k( 246) = ( 0.5000000 0.2446562 0.5614129), wk = 0.0029326 k( 247) = ( 0.5000000 0.2335355 0.5586214), wk = 0.0029326 k( 248) = ( 0.5000000 0.2224147 0.5558299), wk = 0.0029326 k( 249) = ( 0.5000000 0.2112940 0.5530384), wk = 0.0029326 k( 250) = ( 0.5000000 0.2001733 0.5502469), wk = 0.0029326 k( 251) = ( 0.5000000 0.1890525 0.5474554), wk = 0.0029326 k( 252) = ( 0.5000000 0.1779318 0.5446639), wk = 0.0029326 k( 253) = ( 0.5000000 0.1668111 0.5418724), wk = 0.0029326 k( 254) = ( 0.5000000 0.1556903 0.5390810), wk = 0.0029326 k( 255) = ( 0.5000000 0.1445696 0.5362894), wk = 0.0029326 k( 256) = ( 0.5000000 0.1334489 0.5334980), wk = 0.0029326 k( 257) = ( 0.5000000 0.1223281 0.5307065), wk = 0.0029326 k( 258) = ( 0.5000000 0.1112074 0.5279150), wk = 0.0029326 k( 259) = ( 0.5000000 0.1000866 0.5251235), wk = 0.0029326 k( 260) = ( 0.5000000 0.0889659 0.5223320), wk = 0.0029326 k( 261) = ( 0.5000000 0.0778452 0.5195405), wk = 0.0029326 k( 262) = ( 0.5000000 0.0667244 0.5167490), wk = 0.0029326 k( 263) = ( 0.5000000 0.0556037 0.5139575), wk = 0.0029326 k( 264) = ( 0.5000000 0.0444830 0.5111660), wk = 0.0029326 k( 265) = ( 0.5000000 0.0333622 0.5083745), wk = 0.0029326 k( 266) = ( 0.5000000 0.0222415 0.5055830), wk = 0.0029326 k( 267) = ( 0.5000000 0.0111207 0.5027915), wk = 0.0029326 k( 268) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029326 k( 269) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029326 k( 270) = ( 0.5000000 0.0000000 0.4838710), wk = 0.0029326 k( 271) = ( 0.5000000 0.0000000 0.4677419), wk = 0.0029326 k( 272) = ( 0.5000000 0.0000000 0.4516129), wk = 0.0029326 k( 273) = ( 0.5000000 0.0000000 0.4354839), wk = 0.0029326 k( 274) = ( 0.5000000 0.0000000 0.4193548), wk = 0.0029326 k( 275) = ( 0.5000000 0.0000000 0.4032258), wk = 0.0029326 k( 276) = ( 0.5000000 0.0000000 0.3870968), wk = 0.0029326 k( 277) = ( 0.5000000 0.0000000 0.3709677), wk = 0.0029326 k( 278) = ( 0.5000000 0.0000000 0.3548387), wk = 0.0029326 k( 279) = ( 0.5000000 0.0000000 0.3387097), wk = 0.0029326 k( 280) = ( 0.5000000 0.0000000 0.3225807), wk = 0.0029326 k( 281) = ( 0.5000000 0.0000000 0.3064516), wk = 0.0029326 k( 282) = ( 0.5000000 0.0000000 0.2903226), wk = 0.0029326 k( 283) = ( 0.5000000 0.0000000 0.2741936), wk = 0.0029326 k( 284) = ( 0.5000000 0.0000000 0.2580645), wk = 0.0029326 k( 285) = ( 0.5000000 0.0000000 0.2419355), wk = 0.0029326 k( 286) = ( 0.5000000 0.0000000 0.2258065), wk = 0.0029326 k( 287) = ( 0.5000000 0.0000000 0.2096774), wk = 0.0029326 k( 288) = ( 0.5000000 0.0000000 0.1935484), wk = 0.0029326 k( 289) = ( 0.5000000 0.0000000 0.1774194), wk = 0.0029326 k( 290) = ( 0.5000000 0.0000000 0.1612903), wk = 0.0029326 k( 291) = ( 0.5000000 0.0000000 0.1451613), wk = 0.0029326 k( 292) = ( 0.5000000 0.0000000 0.1290323), wk = 0.0029326 k( 293) = ( 0.5000000 0.0000000 0.1129032), wk = 0.0029326 k( 294) = ( 0.5000000 0.0000000 0.0967742), wk = 0.0029326 k( 295) = ( 0.5000000 0.0000000 0.0806452), wk = 0.0029326 k( 296) = ( 0.5000000 0.0000000 0.0645161), wk = 0.0029326 k( 297) = ( 0.5000000 0.0000000 0.0483871), wk = 0.0029326 k( 298) = ( 0.5000000 0.0000000 0.0322581), wk = 0.0029326 k( 299) = ( 0.5000000 0.0000000 0.0161290), wk = 0.0029326 k( 300) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029326 k( 301) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 302) = ( 0.0125000 -0.0000000 0.5000000), wk = 0.0029326 k( 303) = ( 0.0250000 -0.0000000 0.5000000), wk = 0.0029326 k( 304) = ( 0.0375000 -0.0000000 0.5000000), wk = 0.0029326 k( 305) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0029326 k( 306) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0029326 k( 307) = ( 0.0750000 -0.0000000 0.5000000), wk = 0.0029326 k( 308) = ( 0.0875000 -0.0000000 0.5000000), wk = 0.0029326 k( 309) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0029326 k( 310) = ( 0.1125000 -0.0000000 0.5000000), wk = 0.0029326 k( 311) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0029326 k( 312) = ( 0.1375000 -0.0000000 0.5000000), wk = 0.0029326 k( 313) = ( 0.1500000 -0.0000000 0.5000000), wk = 0.0029326 k( 314) = ( 0.1625000 -0.0000000 0.5000000), wk = 0.0029326 k( 315) = ( 0.1750000 -0.0000000 0.5000000), wk = 0.0029326 k( 316) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0029326 k( 317) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0029326 k( 318) = ( 0.2125000 -0.0000000 0.5000000), wk = 0.0029326 k( 319) = ( 0.2250000 -0.0000000 0.5000000), wk = 0.0029326 k( 320) = ( 0.2375000 -0.0000000 0.5000000), wk = 0.0029326 k( 321) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0029326 k( 322) = ( 0.2625000 -0.0000000 0.5000000), wk = 0.0029326 k( 323) = ( 0.2750000 -0.0000000 0.5000000), wk = 0.0029326 k( 324) = ( 0.2875000 -0.0000000 0.5000000), wk = 0.0029326 k( 325) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0029326 k( 326) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0029326 k( 327) = ( 0.3250000 -0.0000000 0.5000000), wk = 0.0029326 k( 328) = ( 0.3375000 0.0000000 0.5000000), wk = 0.0029326 k( 329) = ( 0.3500000 -0.0000000 0.5000000), wk = 0.0029326 k( 330) = ( 0.3625000 -0.0000000 0.5000000), wk = 0.0029326 k( 331) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0029326 k( 332) = ( 0.3875000 -0.0000000 0.5000000), wk = 0.0029326 k( 333) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0029326 k( 334) = ( 0.4125000 -0.0000000 0.5000000), wk = 0.0029326 k( 335) = ( 0.4250000 -0.0000000 0.5000000), wk = 0.0029326 k( 336) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0029326 k( 337) = ( 0.4500000 -0.0000000 0.5000000), wk = 0.0029326 k( 338) = ( 0.4625000 0.0000000 0.5000000), wk = 0.0029326 k( 339) = ( 0.4750000 -0.0000000 0.5000000), wk = 0.0029326 k( 340) = ( 0.4875000 -0.0000000 0.5000000), wk = 0.0029326 k( 341) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029326 Dense grid: 28053 G-vectors FFT dimensions: ( 36, 32, 48) Smooth grid: 20883 G-vectors FFT dimensions: ( 36, 30, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 160, 44) NL pseudopotentials 0.17 Mb ( 80, 136) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 783) G-vector shells 0.01 Mb ( 738) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 160, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) The potential is recalculated from file : ./AgCl.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 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.4 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 secs Computing kpt #: 7 total cpu time spent up to now is 3.9 secs Computing kpt #: 8 total cpu time spent up to now is 4.1 secs Computing kpt #: 9 total cpu time spent up to now is 4.4 secs Computing kpt #: 10 total cpu time spent up to now is 4.7 secs Computing kpt #: 11 total cpu time spent up to now is 4.9 secs Computing kpt #: 12 total cpu time spent up to now is 5.2 secs Computing kpt #: 13 total cpu time spent up to now is 5.4 secs Computing kpt #: 14 total cpu time spent up to now is 5.7 secs Computing kpt #: 15 total cpu time spent up to now is 6.0 secs Computing kpt #: 16 total cpu time spent up to now is 6.2 secs Computing kpt #: 17 total cpu time spent up to now is 6.5 secs Computing kpt #: 18 total cpu time spent up to now is 6.7 secs Computing kpt #: 19 total cpu time spent up to now is 7.0 secs Computing kpt #: 20 total cpu time spent up to now is 7.2 secs Computing kpt #: 21 total cpu time spent up to now is 7.5 secs Computing kpt #: 22 total cpu time spent up to now is 7.8 secs Computing kpt #: 23 total cpu time spent up to now is 8.0 secs Computing kpt #: 24 total cpu time spent up to now is 8.3 secs Computing kpt #: 25 total cpu time spent up to now is 8.5 secs Computing kpt #: 26 total cpu time spent up to now is 8.8 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 9.3 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 9.9 secs Computing kpt #: 31 total cpu time spent up to now is 10.1 secs Computing kpt #: 32 total cpu time spent up to now is 10.4 secs Computing kpt #: 33 total cpu time spent up to now is 10.7 secs Computing kpt #: 34 total cpu time spent up to now is 10.9 secs Computing kpt #: 35 total cpu time spent up to now is 11.2 secs Computing kpt #: 36 total cpu time spent up to now is 11.5 secs Computing kpt #: 37 total cpu time spent up to now is 11.7 secs Computing kpt #: 38 total cpu time spent up to now is 12.0 secs Computing kpt #: 39 total cpu time spent up to now is 12.3 secs Computing kpt #: 40 total cpu time spent up to now is 12.6 secs Computing kpt #: 41 total cpu time spent up to now is 12.9 secs Computing kpt #: 42 total cpu time spent up to now is 13.2 secs Computing kpt #: 43 total cpu time spent up to now is 13.5 secs Computing kpt #: 44 total cpu time spent up to now is 13.9 secs Computing kpt #: 45 total cpu time spent up to now is 14.2 secs Computing kpt #: 46 total cpu time spent up to now is 14.5 secs Computing kpt #: 47 total cpu time spent up to now is 14.7 secs Computing kpt #: 48 total cpu time spent up to now is 15.0 secs Computing kpt #: 49 total cpu time spent up to now is 15.3 secs Computing kpt #: 50 total cpu time spent up to now is 15.6 secs Computing kpt #: 51 total cpu time spent up to now is 15.9 secs Computing kpt #: 52 total cpu time spent up to now is 16.1 secs Computing kpt #: 53 total cpu time spent up to now is 16.4 secs Computing kpt #: 54 total cpu time spent up to now is 16.7 secs Computing kpt #: 55 total cpu time spent up to now is 17.0 secs Computing kpt #: 56 total cpu time spent up to now is 17.3 secs Computing kpt #: 57 total cpu time spent up to now is 17.6 secs Computing kpt #: 58 total cpu time spent up to now is 17.8 secs Computing kpt #: 59 total cpu time spent up to now is 18.1 secs Computing kpt #: 60 total cpu time spent up to now is 18.4 secs Computing kpt #: 61 total cpu time spent up to now is 18.7 secs Computing kpt #: 62 total cpu time spent up to now is 18.9 secs Computing kpt #: 63 total cpu time spent up to now is 19.2 secs Computing kpt #: 64 total cpu time spent up to now is 19.5 secs Computing kpt #: 65 total cpu time spent up to now is 19.7 secs Computing kpt #: 66 total cpu time spent up to now is 20.0 secs Computing kpt #: 67 total cpu time spent up to now is 20.3 secs Computing kpt #: 68 total cpu time spent up to now is 20.5 secs Computing kpt #: 69 total cpu time spent up to now is 20.8 secs Computing kpt #: 70 total cpu time spent up to now is 21.0 secs Computing kpt #: 71 total cpu time spent up to now is 21.3 secs Computing kpt #: 72 total cpu time spent up to now is 21.6 secs Computing kpt #: 73 total cpu time spent up to now is 21.9 secs Computing kpt #: 74 total cpu time spent up to now is 22.2 secs Computing kpt #: 75 total cpu time spent up to now is 22.5 secs Computing kpt #: 76 total cpu time spent up to now is 22.8 secs Computing kpt #: 77 total cpu time spent up to now is 23.0 secs Computing kpt #: 78 total cpu time spent up to now is 23.3 secs Computing kpt #: 79 total cpu time spent up to now is 23.6 secs Computing kpt #: 80 total cpu time spent up to now is 23.9 secs Computing kpt #: 81 total cpu time spent up to now is 24.2 secs Computing kpt #: 82 total cpu time spent up to now is 24.5 secs Computing kpt #: 83 total cpu time spent up to now is 24.8 secs Computing kpt #: 84 total cpu time spent up to now is 25.0 secs Computing kpt #: 85 total cpu time spent up to now is 25.3 secs Computing kpt #: 86 total cpu time spent up to now is 25.6 secs Computing kpt #: 87 total cpu time spent up to now is 25.9 secs Computing kpt #: 88 total cpu time spent up to now is 26.1 secs Computing kpt #: 89 total cpu time spent up to now is 26.4 secs Computing kpt #: 90 total cpu time spent up to now is 26.7 secs Computing kpt #: 91 total cpu time spent up to now is 26.9 secs Computing kpt #: 92 total cpu time spent up to now is 27.2 secs Computing kpt #: 93 total cpu time spent up to now is 27.4 secs Computing kpt #: 94 total cpu time spent up to now is 27.7 secs Computing kpt #: 95 total cpu time spent up to now is 27.9 secs Computing kpt #: 96 total cpu time spent up to now is 28.2 secs Computing kpt #: 97 total cpu time spent up to now is 28.4 secs Computing kpt #: 98 total cpu time spent up to now is 28.7 secs Computing kpt #: 99 total cpu time spent up to now is 28.9 secs Computing kpt #: 100 total cpu time spent up to now is 29.2 secs Computing kpt #: 101 total cpu time spent up to now is 29.5 secs Computing kpt #: 102 total cpu time spent up to now is 29.7 secs Computing kpt #: 103 total cpu time spent up to now is 30.0 secs Computing kpt #: 104 total cpu time spent up to now is 30.2 secs Computing kpt #: 105 total cpu time spent up to now is 30.5 secs Computing kpt #: 106 total cpu time spent up to now is 30.7 secs Computing kpt #: 107 total cpu time spent up to now is 31.0 secs Computing kpt #: 108 total cpu time spent up to now is 31.3 secs Computing kpt #: 109 total cpu time spent up to now is 31.5 secs Computing kpt #: 110 total cpu time spent up to now is 31.8 secs Computing kpt #: 111 total cpu time spent up to now is 32.0 secs Computing kpt #: 112 total cpu time spent up to now is 32.3 secs Computing kpt #: 113 total cpu time spent up to now is 32.6 secs Computing kpt #: 114 total cpu time spent up to now is 32.8 secs Computing kpt #: 115 total cpu time spent up to now is 33.1 secs Computing kpt #: 116 total cpu time spent up to now is 33.3 secs Computing kpt #: 117 total cpu time spent up to now is 33.6 secs Computing kpt #: 118 total cpu time spent up to now is 33.9 secs Computing kpt #: 119 total cpu time spent up to now is 34.2 secs Computing kpt #: 120 total cpu time spent up to now is 34.5 secs Computing kpt #: 121 total cpu time spent up to now is 34.7 secs Computing kpt #: 122 total cpu time spent up to now is 35.0 secs Computing kpt #: 123 total cpu time spent up to now is 35.3 secs Computing kpt #: 124 total cpu time spent up to now is 35.6 secs Computing kpt #: 125 total cpu time spent up to now is 35.9 secs Computing kpt #: 126 total cpu time spent up to now is 36.2 secs Computing kpt #: 127 total cpu time spent up to now is 36.5 secs Computing kpt #: 128 total cpu time spent up to now is 36.8 secs Computing kpt #: 129 total cpu time spent up to now is 37.1 secs Computing kpt #: 130 total cpu time spent up to now is 37.4 secs Computing kpt #: 131 total cpu time spent up to now is 37.6 secs Computing kpt #: 132 total cpu time spent up to now is 37.9 secs Computing kpt #: 133 total cpu time spent up to now is 38.2 secs Computing kpt #: 134 total cpu time spent up to now is 38.4 secs Computing kpt #: 135 total cpu time spent up to now is 38.7 secs Computing kpt #: 136 total cpu time spent up to now is 38.9 secs Computing kpt #: 137 total cpu time spent up to now is 39.2 secs Computing kpt #: 138 total cpu time spent up to now is 39.5 secs Computing kpt #: 139 total cpu time spent up to now is 39.7 secs Computing kpt #: 140 total cpu time spent up to now is 39.9 secs Computing kpt #: 141 total cpu time spent up to now is 40.2 secs Computing kpt #: 142 total cpu time spent up to now is 40.4 secs Computing kpt #: 143 total cpu time spent up to now is 40.7 secs Computing kpt #: 144 total cpu time spent up to now is 40.9 secs Computing kpt #: 145 total cpu time spent up to now is 41.2 secs Computing kpt #: 146 total cpu time spent up to now is 41.4 secs Computing kpt #: 147 total cpu time spent up to now is 41.7 secs Computing kpt #: 148 total cpu time spent up to now is 41.9 secs Computing kpt #: 149 total cpu time spent up to now is 42.2 secs Computing kpt #: 150 total cpu time spent up to now is 42.4 secs Computing kpt #: 151 total cpu time spent up to now is 42.7 secs Computing kpt #: 152 total cpu time spent up to now is 42.9 secs Computing kpt #: 153 total cpu time spent up to now is 43.1 secs Computing kpt #: 154 total cpu time spent up to now is 43.4 secs Computing kpt #: 155 total cpu time spent up to now is 43.6 secs Computing kpt #: 156 total cpu time spent up to now is 43.9 secs Computing kpt #: 157 total cpu time spent up to now is 44.1 secs Computing kpt #: 158 total cpu time spent up to now is 44.3 secs Computing kpt #: 159 total cpu time spent up to now is 44.6 secs Computing kpt #: 160 total cpu time spent up to now is 44.8 secs Computing kpt #: 161 total cpu time spent up to now is 45.1 secs Computing kpt #: 162 total cpu time spent up to now is 45.3 secs Computing kpt #: 163 total cpu time spent up to now is 45.5 secs Computing kpt #: 164 total cpu time spent up to now is 45.8 secs Computing kpt #: 165 total cpu time spent up to now is 46.0 secs Computing kpt #: 166 total cpu time spent up to now is 46.3 secs Computing kpt #: 167 total cpu time spent up to now is 46.5 secs Computing kpt #: 168 total cpu time spent up to now is 46.8 secs Computing kpt #: 169 total cpu time spent up to now is 47.0 secs Computing kpt #: 170 total cpu time spent up to now is 47.3 secs Computing kpt #: 171 total cpu time spent up to now is 47.5 secs Computing kpt #: 172 total cpu time spent up to now is 47.8 secs Computing kpt #: 173 total cpu time spent up to now is 48.0 secs Computing kpt #: 174 total cpu time spent up to now is 48.3 secs Computing kpt #: 175 total cpu time spent up to now is 48.6 secs Computing kpt #: 176 total cpu time spent up to now is 48.9 secs Computing kpt #: 177 total cpu time spent up to now is 49.1 secs Computing kpt #: 178 total cpu time spent up to now is 49.4 secs Computing kpt #: 179 total cpu time spent up to now is 49.7 secs Computing kpt #: 180 total cpu time spent up to now is 50.0 secs Computing kpt #: 181 total cpu time spent up to now is 50.2 secs Computing kpt #: 182 total cpu time spent up to now is 50.5 secs Computing kpt #: 183 total cpu time spent up to now is 50.8 secs Computing kpt #: 184 total cpu time spent up to now is 51.0 secs Computing kpt #: 185 total cpu time spent up to now is 51.3 secs Computing kpt #: 186 total cpu time spent up to now is 51.6 secs Computing kpt #: 187 total cpu time spent up to now is 51.8 secs Computing kpt #: 188 total cpu time spent up to now is 52.1 secs Computing kpt #: 189 total cpu time spent up to now is 52.4 secs Computing kpt #: 190 total cpu time spent up to now is 52.6 secs Computing kpt #: 191 total cpu time spent up to now is 52.9 secs Computing kpt #: 192 total cpu time spent up to now is 53.1 secs Computing kpt #: 193 total cpu time spent up to now is 53.4 secs Computing kpt #: 194 total cpu time spent up to now is 53.6 secs Computing kpt #: 195 total cpu time spent up to now is 53.9 secs Computing kpt #: 196 total cpu time spent up to now is 54.2 secs Computing kpt #: 197 total cpu time spent up to now is 54.4 secs Computing kpt #: 198 total cpu time spent up to now is 54.7 secs Computing kpt #: 199 total cpu time spent up to now is 55.0 secs Computing kpt #: 200 total cpu time spent up to now is 55.3 secs Computing kpt #: 201 total cpu time spent up to now is 55.5 secs Computing kpt #: 202 total cpu time spent up to now is 55.8 secs Computing kpt #: 203 total cpu time spent up to now is 56.1 secs Computing kpt #: 204 total cpu time spent up to now is 56.4 secs Computing kpt #: 205 total cpu time spent up to now is 56.6 secs Computing kpt #: 206 total cpu time spent up to now is 56.9 secs Computing kpt #: 207 total cpu time spent up to now is 57.2 secs Computing kpt #: 208 total cpu time spent up to now is 57.5 secs Computing kpt #: 209 total cpu time spent up to now is 57.9 secs Computing kpt #: 210 total cpu time spent up to now is 58.2 secs Computing kpt #: 211 total cpu time spent up to now is 58.5 secs Computing kpt #: 212 total cpu time spent up to now is 58.9 secs Computing kpt #: 213 total cpu time spent up to now is 59.2 secs Computing kpt #: 214 total cpu time spent up to now is 59.5 secs Computing kpt #: 215 total cpu time spent up to now is 59.9 secs Computing kpt #: 216 total cpu time spent up to now is 60.2 secs Computing kpt #: 217 total cpu time spent up to now is 60.5 secs Computing kpt #: 218 total cpu time spent up to now is 60.8 secs Computing kpt #: 219 total cpu time spent up to now is 61.1 secs Computing kpt #: 220 total cpu time spent up to now is 61.4 secs Computing kpt #: 221 total cpu time spent up to now is 61.7 secs Computing kpt #: 222 total cpu time spent up to now is 62.0 secs Computing kpt #: 223 total cpu time spent up to now is 62.3 secs Computing kpt #: 224 total cpu time spent up to now is 62.6 secs Computing kpt #: 225 total cpu time spent up to now is 62.9 secs Computing kpt #: 226 total cpu time spent up to now is 63.1 secs Computing kpt #: 227 total cpu time spent up to now is 63.4 secs Computing kpt #: 228 total cpu time spent up to now is 63.7 secs Computing kpt #: 229 total cpu time spent up to now is 63.9 secs Computing kpt #: 230 total cpu time spent up to now is 64.3 secs Computing kpt #: 231 total cpu time spent up to now is 64.5 secs Computing kpt #: 232 total cpu time spent up to now is 64.8 secs Computing kpt #: 233 total cpu time spent up to now is 65.0 secs Computing kpt #: 234 total cpu time spent up to now is 65.3 secs Computing kpt #: 235 total cpu time spent up to now is 65.6 secs Computing kpt #: 236 total cpu time spent up to now is 65.8 secs Computing kpt #: 237 total cpu time spent up to now is 66.1 secs Computing kpt #: 238 total cpu time spent up to now is 66.4 secs Computing kpt #: 239 total cpu time spent up to now is 66.6 secs Computing kpt #: 240 total cpu time spent up to now is 66.9 secs Computing kpt #: 241 total cpu time spent up to now is 67.1 secs Computing kpt #: 242 total cpu time spent up to now is 67.4 secs Computing kpt #: 243 total cpu time spent up to now is 67.7 secs Computing kpt #: 244 total cpu time spent up to now is 67.9 secs Computing kpt #: 245 total cpu time spent up to now is 68.2 secs Computing kpt #: 246 total cpu time spent up to now is 68.4 secs Computing kpt #: 247 total cpu time spent up to now is 68.7 secs Computing kpt #: 248 total cpu time spent up to now is 68.9 secs Computing kpt #: 249 total cpu time spent up to now is 69.2 secs Computing kpt #: 250 total cpu time spent up to now is 69.5 secs Computing kpt #: 251 total cpu time spent up to now is 69.7 secs Computing kpt #: 252 total cpu time spent up to now is 70.0 secs Computing kpt #: 253 total cpu time spent up to now is 70.2 secs Computing kpt #: 254 total cpu time spent up to now is 70.5 secs Computing kpt #: 255 total cpu time spent up to now is 70.8 secs Computing kpt #: 256 total cpu time spent up to now is 71.0 secs Computing kpt #: 257 total cpu time spent up to now is 71.3 secs Computing kpt #: 258 total cpu time spent up to now is 71.6 secs Computing kpt #: 259 total cpu time spent up to now is 71.9 secs Computing kpt #: 260 total cpu time spent up to now is 72.1 secs Computing kpt #: 261 total cpu time spent up to now is 72.4 secs Computing kpt #: 262 total cpu time spent up to now is 72.7 secs Computing kpt #: 263 total cpu time spent up to now is 73.0 secs Computing kpt #: 264 total cpu time spent up to now is 73.3 secs Computing kpt #: 265 total cpu time spent up to now is 73.6 secs Computing kpt #: 266 total cpu time spent up to now is 73.8 secs Computing kpt #: 267 total cpu time spent up to now is 74.1 secs Computing kpt #: 268 total cpu time spent up to now is 74.4 secs Computing kpt #: 269 total cpu time spent up to now is 74.7 secs Computing kpt #: 270 total cpu time spent up to now is 75.0 secs Computing kpt #: 271 total cpu time spent up to now is 75.3 secs Computing kpt #: 272 total cpu time spent up to now is 75.6 secs Computing kpt #: 273 total cpu time spent up to now is 75.9 secs Computing kpt #: 274 total cpu time spent up to now is 76.2 secs Computing kpt #: 275 total cpu time spent up to now is 76.5 secs Computing kpt #: 276 total cpu time spent up to now is 76.7 secs Computing kpt #: 277 total cpu time spent up to now is 77.0 secs Computing kpt #: 278 total cpu time spent up to now is 77.3 secs Computing kpt #: 279 total cpu time spent up to now is 78.2 secs Computing kpt #: 280 total cpu time spent up to now is 78.5 secs Computing kpt #: 281 total cpu time spent up to now is 78.8 secs Computing kpt #: 282 total cpu time spent up to now is 79.0 secs Computing kpt #: 283 total cpu time spent up to now is 79.3 secs Computing kpt #: 284 total cpu time spent up to now is 79.6 secs Computing kpt #: 285 total cpu time spent up to now is 79.8 secs Computing kpt #: 286 total cpu time spent up to now is 80.1 secs Computing kpt #: 287 total cpu time spent up to now is 80.4 secs Computing kpt #: 288 total cpu time spent up to now is 80.7 secs Computing kpt #: 289 total cpu time spent up to now is 80.9 secs Computing kpt #: 290 total cpu time spent up to now is 81.2 secs Computing kpt #: 291 total cpu time spent up to now is 81.5 secs Computing kpt #: 292 total cpu time spent up to now is 81.7 secs Computing kpt #: 293 total cpu time spent up to now is 82.0 secs Computing kpt #: 294 total cpu time spent up to now is 82.3 secs Computing kpt #: 295 total cpu time spent up to now is 82.5 secs Computing kpt #: 296 total cpu time spent up to now is 82.8 secs Computing kpt #: 297 total cpu time spent up to now is 83.1 secs Computing kpt #: 298 total cpu time spent up to now is 83.3 secs Computing kpt #: 299 total cpu time spent up to now is 83.6 secs Computing kpt #: 300 total cpu time spent up to now is 83.8 secs Computing kpt #: 301 total cpu time spent up to now is 84.1 secs Computing kpt #: 302 total cpu time spent up to now is 84.4 secs Computing kpt #: 303 total cpu time spent up to now is 84.7 secs Computing kpt #: 304 total cpu time spent up to now is 85.0 secs Computing kpt #: 305 total cpu time spent up to now is 85.3 secs Computing kpt #: 306 total cpu time spent up to now is 85.6 secs Computing kpt #: 307 total cpu time spent up to now is 85.9 secs Computing kpt #: 308 total cpu time spent up to now is 86.2 secs Computing kpt #: 309 total cpu time spent up to now is 86.4 secs Computing kpt #: 310 total cpu time spent up to now is 86.7 secs Computing kpt #: 311 total cpu time spent up to now is 86.9 secs Computing kpt #: 312 total cpu time spent up to now is 87.2 secs Computing kpt #: 313 total cpu time spent up to now is 87.4 secs Computing kpt #: 314 total cpu time spent up to now is 87.6 secs Computing kpt #: 315 total cpu time spent up to now is 87.9 secs Computing kpt #: 316 total cpu time spent up to now is 88.1 secs Computing kpt #: 317 total cpu time spent up to now is 88.4 secs Computing kpt #: 318 total cpu time spent up to now is 88.6 secs Computing kpt #: 319 total cpu time spent up to now is 88.9 secs Computing kpt #: 320 total cpu time spent up to now is 89.1 secs Computing kpt #: 321 total cpu time spent up to now is 89.4 secs Computing kpt #: 322 total cpu time spent up to now is 89.6 secs Computing kpt #: 323 total cpu time spent up to now is 89.9 secs Computing kpt #: 324 total cpu time spent up to now is 90.2 secs Computing kpt #: 325 total cpu time spent up to now is 90.4 secs Computing kpt #: 326 total cpu time spent up to now is 90.7 secs Computing kpt #: 327 total cpu time spent up to now is 91.0 secs Computing kpt #: 328 total cpu time spent up to now is 91.3 secs Computing kpt #: 329 total cpu time spent up to now is 91.6 secs Computing kpt #: 330 total cpu time spent up to now is 91.9 secs Computing kpt #: 331 total cpu time spent up to now is 92.2 secs Computing kpt #: 332 total cpu time spent up to now is 92.6 secs Computing kpt #: 333 total cpu time spent up to now is 92.9 secs Computing kpt #: 334 total cpu time spent up to now is 93.2 secs Computing kpt #: 335 total cpu time spent up to now is 93.6 secs Computing kpt #: 336 total cpu time spent up to now is 93.9 secs Computing kpt #: 337 total cpu time spent up to now is 94.2 secs Computing kpt #: 338 total cpu time spent up to now is 94.5 secs Computing kpt #: 339 total cpu time spent up to now is 94.9 secs Computing kpt #: 340 total cpu time spent up to now is 95.2 secs Computing kpt #: 341 total cpu time spent up to now is 95.5 secs ethr = 2.78E-08, avg # of iterations = 17.9 total cpu time spent up to now is 95.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2603 PWs) bands (ev): -7.4225 -7.4225 -6.5041 -6.5041 3.0820 3.0820 4.0843 4.0843 4.7287 4.7287 4.9888 4.9888 5.2095 5.2095 5.3227 5.3227 5.3841 5.3841 5.5115 5.5115 5.7530 5.7530 5.8889 5.8889 5.9897 5.9897 6.2013 6.2013 6.2513 6.2513 6.5470 6.5470 6.6999 6.6999 6.7373 6.7373 9.1091 9.1091 11.5743 11.5743 16.2426 16.2426 17.6661 17.6661 k = 0.0000 0.0000 0.0124 ( 2603 PWs) bands (ev): -7.4221 -7.4221 -6.5044 -6.5044 3.0809 3.0809 4.0841 4.0841 4.7281 4.7281 4.9889 4.9889 5.2087 5.2087 5.3125 5.3125 5.3877 5.3877 5.5111 5.5111 5.7538 5.7538 5.8891 5.8891 5.9882 5.9882 6.1805 6.1805 6.2784 6.2784 6.5473 6.5473 6.7006 6.7006 6.7390 6.7390 9.1135 9.1135 11.5766 11.5766 16.2429 16.2429 17.6606 17.6606 k = 0.0000 0.0000 0.0249 ( 2609 PWs) bands (ev): -7.4207 -7.4207 -6.5053 -6.5053 3.0775 3.0775 4.0836 4.0836 4.7262 4.7262 4.9892 4.9892 5.2056 5.2056 5.2872 5.2872 5.3937 5.3937 5.5103 5.5103 5.7562 5.7562 5.8896 5.8896 5.9841 5.9841 6.1529 6.1529 6.3240 6.3240 6.5481 6.5481 6.7028 6.7028 6.7442 6.7442 9.1266 9.1266 11.5838 11.5838 16.2439 16.2439 17.6441 17.6441 k = 0.0000 0.0000 0.0373 ( 2605 PWs) bands (ev): -7.4184 -7.4184 -6.5069 -6.5069 3.0721 3.0721 4.0829 4.0829 4.7229 4.7229 4.9893 4.9893 5.1982 5.1982 5.2549 5.2549 5.3974 5.3974 5.5096 5.5096 5.7607 5.7607 5.8905 5.8905 5.9781 5.9781 6.1320 6.1320 6.3718 6.3718 6.5491 6.5491 6.7073 6.7073 6.7534 6.7534 9.1485 9.1485 11.5957 11.5957 16.2455 16.2455 17.6168 17.6168 k = 0.0000 0.0000 0.0498 ( 2609 PWs) bands (ev): -7.4152 -7.4152 -6.5091 -6.5091 3.0646 3.0646 4.0818 4.0818 4.7176 4.7176 4.9887 4.9887 5.1774 5.1774 5.2277 5.2277 5.3971 5.3971 5.5097 5.5097 5.7675 5.7675 5.8916 5.8916 5.9714 5.9714 6.1183 6.1183 6.4164 6.4164 6.5501 6.5501 6.7143 6.7143 6.7680 6.7680 9.1793 9.1793 11.6122 11.6122 16.2477 16.2477 17.5789 17.5789 k = 0.0000 0.0000 0.0622 ( 2610 PWs) bands (ev): -7.4112 -7.4112 -6.5119 -6.5119 3.0554 3.0554 4.0805 4.0805 4.7097 4.7097 4.9859 4.9859 5.1379 5.1379 5.2148 5.2148 5.3929 5.3929 5.5111 5.5111 5.7767 5.7767 5.8929 5.8929 5.9656 5.9656 6.1107 6.1107 6.4541 6.4541 6.5510 6.5510 6.7234 6.7234 6.7896 6.7896 9.2191 9.2191 11.6332 11.6332 16.2504 16.2504 17.5307 17.5307 k = 0.0000 0.0000 0.0746 ( 2614 PWs) bands (ev): -7.4063 -7.4063 -6.5153 -6.5153 3.0447 3.0447 4.0788 4.0788 4.6979 4.6979 4.9777 4.9777 5.0942 5.0942 5.2079 5.2079 5.3851 5.3851 5.5139 5.5139 5.7879 5.7879 5.8938 5.8938 5.9616 5.9616 6.1078 6.1078 6.4823 6.4823 6.5524 6.5524 6.7340 6.7340 6.8194 6.8194 9.2677 9.2677 11.6587 11.6587 16.2535 16.2535 17.4725 17.4725 k = 0.0000 0.0000 0.0871 ( 2619 PWs) bands (ev): -7.4005 -7.4005 -6.5193 -6.5193 3.0327 3.0327 4.0769 4.0769 4.6802 4.6802 4.9577 4.9577 5.0611 5.0611 5.2025 5.2025 5.3746 5.3746 5.5179 5.5179 5.8005 5.8005 5.8944 5.8944 5.9600 5.9600 6.1087 6.1087 6.4995 6.4995 6.5555 6.5555 6.7455 6.7455 6.8566 6.8566 9.3253 9.3253 11.6884 11.6884 16.2569 16.2569 17.4047 17.4047 k = 0.0000 0.0000 0.0995 ( 2617 PWs) bands (ev): -7.3939 -7.3939 -6.5239 -6.5239 3.0197 3.0197 4.0747 4.0747 4.6535 4.6535 4.9250 4.9250 5.0448 5.0448 5.1976 5.1976 5.3622 5.3622 5.5230 5.5230 5.8137 5.8137 5.8944 5.8944 5.9612 5.9612 6.1129 6.1129 6.5060 6.5060 6.5612 6.5612 6.7578 6.7578 6.8991 6.8991 9.3917 9.3917 11.7222 11.7222 16.2603 16.2603 17.3277 17.3277 k = 0.0000 0.0000 0.1119 ( 2618 PWs) bands (ev): -7.3866 -7.3866 -6.5291 -6.5291 3.0061 3.0061 4.0723 4.0723 4.6148 4.6148 4.8905 4.8905 5.0394 5.0394 5.1928 5.1928 5.3484 5.3484 5.5287 5.5287 5.8267 5.8267 5.8938 5.8938 5.9648 5.9648 6.1203 6.1203 6.5050 6.5050 6.5682 6.5682 6.7711 6.7711 6.9440 6.9440 9.4669 9.4669 11.7599 11.7599 16.2636 16.2636 17.2418 17.2418 k = 0.0000 0.0000 0.1244 ( 2618 PWs) bands (ev): -7.3786 -7.3786 -6.5348 -6.5348 2.9921 2.9921 4.0697 4.0697 4.5631 4.5631 4.8625 4.8625 5.0385 5.0385 5.1883 5.1883 5.3337 5.3337 5.5351 5.5351 5.8386 5.8386 5.8926 5.8926 5.9705 5.9705 6.1310 6.1310 6.4997 6.4997 6.5748 6.5748 6.7853 6.7853 6.9891 6.9891 9.5505 9.5505 11.8011 11.8011 16.2665 16.2665 17.1477 17.1477 k = 0.0000 0.0000 0.1368 ( 2620 PWs) bands (ev): -7.3699 -7.3699 -6.5410 -6.5410 2.9782 2.9782 4.0668 4.0668 4.5006 4.5006 4.8425 4.8425 5.0393 5.0393 5.1840 5.1840 5.3185 5.3185 5.5418 5.5418 5.8488 5.8488 5.8911 5.8911 5.9776 5.9776 6.1451 6.1451 6.4919 6.4919 6.5802 6.5802 6.8005 6.8005 7.0327 7.0327 9.6422 9.6422 11.8457 11.8457 16.2686 16.2686 17.0458 17.0458 k = 0.0000 0.0000 0.1493 ( 2626 PWs) bands (ev): -7.3606 -7.3606 -6.5478 -6.5478 2.9645 2.9645 4.0636 4.0636 4.4305 4.4305 4.8291 4.8291 5.0408 5.0408 5.1800 5.1800 5.3031 5.3031 5.5490 5.5490 5.8570 5.8570 5.8895 5.8895 5.9856 5.9856 6.1626 6.1626 6.4828 6.4828 6.5845 6.5845 6.8166 6.8166 7.0739 7.0739 9.7415 9.7415 11.8935 11.8935 16.2691 16.2691 16.9373 16.9373 k = 0.0000 0.0000 0.1617 ( 2628 PWs) bands (ev): -7.3507 -7.3507 -6.5549 -6.5549 2.9515 2.9515 4.0601 4.0601 4.3563 4.3563 4.8202 4.8202 5.0423 5.0423 5.1766 5.1766 5.2877 5.2877 5.5564 5.5564 5.8631 5.8631 5.8879 5.8879 5.9939 5.9939 6.1831 6.1831 6.4729 6.4729 6.5877 6.5877 6.8334 6.8334 7.1121 7.1121 9.8479 9.8479 11.9440 11.9440 16.2668 16.2668 16.8238 16.8238 k = 0.0000 0.0000 0.1741 ( 2629 PWs) bands (ev): -7.3404 -7.3404 -6.5625 -6.5625 2.9393 2.9393 4.0561 4.0561 4.2803 4.2803 4.8142 4.8142 5.0435 5.0435 5.1737 5.1737 5.2726 5.2726 5.5642 5.5642 5.8668 5.8668 5.8868 5.8868 6.0022 6.0022 6.2061 6.2061 6.4627 6.4627 6.5901 6.5901 6.8506 6.8506 7.1469 7.1469 9.9606 9.9606 11.9971 11.9971 16.2590 16.2590 16.7084 16.7084 k = 0.0000 0.0000 0.1866 ( 2625 PWs) bands (ev): -7.3296 -7.3296 -6.5705 -6.5705 2.9283 2.9283 4.0509 4.0509 4.2047 4.2047 4.8103 4.8103 5.0441 5.0441 5.1715 5.1715 5.2579 5.2579 5.5722 5.5722 5.8680 5.8680 5.8864 5.8864 6.0102 6.0102 6.2308 6.2308 6.4525 6.4525 6.5920 6.5920 6.8681 6.8681 7.1782 7.1782 10.0789 10.0789 12.0525 12.0525 16.2402 16.2402 16.5973 16.5973 k = 0.0000 0.0000 0.1990 ( 2625 PWs) bands (ev): -7.3185 -7.3185 -6.5788 -6.5788 2.9187 2.9187 4.0419 4.0419 4.1334 4.1334 4.8077 4.8077 5.0440 5.0440 5.1699 5.1699 5.2440 5.2440 5.5804 5.5804 5.8669 5.8669 5.8869 5.8869 6.0180 6.0180 6.2563 6.2563 6.4426 6.4426 6.5937 6.5937 6.8854 6.8854 7.2062 7.2062 10.2020 10.2020 12.1099 12.1099 16.1981 16.1981 16.5034 16.5034 k = 0.0000 0.0000 0.2114 ( 2621 PWs) bands (ev): -7.3072 -7.3072 -6.5873 -6.5873 2.9107 2.9107 4.0155 4.0155 4.0805 4.0805 4.8062 4.8062 5.0431 5.0431 5.1687 5.1687 5.2312 5.2312 5.5889 5.5889 5.8640 5.8640 5.8878 5.8878 6.0255 6.0255 6.2812 6.2812 6.4336 6.4336 6.5957 6.5957 6.9025 6.9025 7.2308 7.2308 10.3288 10.3288 12.1689 12.1689 16.1187 16.1187 16.4414 16.4414 k = 0.0000 0.0000 0.2239 ( 2620 PWs) bands (ev): -7.2957 -7.2957 -6.5961 -6.5961 2.9044 2.9044 3.9577 3.9577 4.0608 4.0608 4.8054 4.8054 5.0416 5.0416 5.1675 5.1675 5.2199 5.2199 5.5976 5.5976 5.8599 5.8599 5.8888 5.8888 6.0327 6.0327 6.3043 6.3043 6.4261 6.4261 6.5982 6.5982 6.9190 6.9190 7.2523 7.2523 10.4584 10.4584 12.2295 12.2295 16.0041 16.0041 16.4101 16.4101 k = 0.0000 0.0000 0.2363 ( 2618 PWs) bands (ev): -7.2842 -7.2842 -6.6049 -6.6049 2.9001 2.9001 3.8899 3.8899 4.0534 4.0534 4.8050 4.8050 5.0393 5.0393 5.1655 5.1655 5.2108 5.2108 5.6065 5.6065 5.8548 5.8548 5.8898 5.8898 6.0397 6.0397 6.3237 6.3237 6.4211 6.4211 6.6019 6.6019 6.9348 6.9348 7.2710 7.2710 10.5896 10.5896 12.2914 12.2914 15.8684 15.8684 16.3965 16.3965 k = 0.0000 0.0000 0.2488 ( 2614 PWs) bands (ev): -7.2728 -7.2728 -6.6137 -6.6137 2.8978 2.8978 3.8219 3.8219 4.0488 4.0488 4.8051 4.8051 5.0366 5.0366 5.1621 5.1621 5.2045 5.2045 5.6154 5.6154 5.8491 5.8491 5.8906 5.8906 6.0464 6.0464 6.3374 6.3374 6.4202 6.4202 6.6072 6.6072 6.9496 6.9496 7.2870 7.2870 10.7210 10.7210 12.3546 12.3546 15.7216 15.7216 16.3916 16.3916 k = 0.0000 0.0000 0.2612 ( 2609 PWs) bands (ev): -7.2617 -7.2617 -6.6224 -6.6224 2.8975 2.8975 3.7560 3.7560 4.0453 4.0453 4.8055 4.8055 5.0335 5.0335 5.1568 5.1568 5.2015 5.2015 5.6246 5.6246 5.8429 5.8429 5.8913 5.8913 6.0527 6.0527 6.3440 6.3440 6.4237 6.4237 6.6145 6.6145 6.9632 6.9632 7.3006 7.3006 10.8511 10.8511 12.4188 12.4188 15.5693 15.5693 16.3910 16.3910 k = 0.0000 0.0000 0.2736 ( 2602 PWs) bands (ev): -7.2509 -7.2509 -6.6310 -6.6310 2.8994 2.8994 3.6930 3.6930 4.0424 4.0424 4.8060 4.8060 5.0303 5.0303 5.1502 5.1502 5.2009 5.2009 5.6337 5.6337 5.8362 5.8362 5.8920 5.8920 6.0588 6.0588 6.3448 6.3448 6.4302 6.4302 6.6239 6.6239 6.9755 6.9755 7.3121 7.3121 10.9783 10.9783 12.4842 12.4842 15.4145 15.4145 16.3930 16.3930 k = 0.0000 0.0000 0.2861 ( 2600 PWs) bands (ev): -7.2406 -7.2406 -6.6391 -6.6391 2.9032 2.9032 3.6335 3.6335 4.0399 4.0399 4.8067 4.8067 5.0270 5.0270 5.1431 5.1431 5.2019 5.2019 5.6428 5.6428 5.8291 5.8291 5.8924 5.8924 6.0644 6.0644 6.3422 6.3422 6.4372 6.4372 6.6353 6.6353 6.9864 6.9864 7.3217 7.3217 11.1007 11.1007 12.5506 12.5506 15.2599 15.2599 16.3965 16.3965 k = 0.0000 0.0000 0.2985 ( 2599 PWs) bands (ev): -7.2310 -7.2310 -6.6468 -6.6468 2.9090 2.9090 3.5781 3.5781 4.0377 4.0377 4.8074 4.8074 5.0237 5.0237 5.1362 5.1362 5.2037 5.2037 5.6519 5.6519 5.8218 5.8218 5.8929 5.8929 6.0696 6.0696 6.3381 6.3381 6.4431 6.4431 6.6481 6.6481 6.9958 6.9958 7.3297 7.3297 11.2161 11.2161 12.6181 12.6181 15.1077 15.1077 16.4009 16.4009 k = 0.0000 0.0000 0.3110 ( 2596 PWs) bands (ev): -7.2222 -7.2222 -6.6539 -6.6539 2.9163 2.9163 3.5273 3.5273 4.0357 4.0357 4.8081 4.8081 5.0207 5.0207 5.1297 5.1297 5.2058 5.2058 5.6607 5.6607 5.8144 5.8144 5.8932 5.8932 6.0742 6.0742 6.3337 6.3337 6.4475 6.4475 6.6616 6.6616 7.0037 7.0037 7.3362 7.3362 11.3223 11.3223 12.6861 12.6861 14.9606 14.9606 16.4059 16.4059 k = 0.0000 0.0000 0.3234 ( 2592 PWs) bands (ev): -7.2144 -7.2144 -6.6602 -6.6602 2.9248 2.9248 3.4816 3.4816 4.0341 4.0341 4.8088 4.8088 5.0180 5.0180 5.1241 5.1241 5.2080 5.2080 5.6691 5.6691 5.8072 5.8072 5.8935 5.8935 6.0783 6.0783 6.3294 6.3294 6.4504 6.4504 6.6748 6.6748 7.0101 7.0101 7.3414 7.3414 11.4169 11.4169 12.7537 12.7537 14.8218 14.8218 16.4109 16.4109 k = 0.0000 0.0000 0.3358 ( 2593 PWs) bands (ev): -7.2078 -7.2078 -6.6656 -6.6656 2.9337 2.9337 3.4420 3.4420 4.0328 4.0328 4.8094 4.8094 5.0157 5.0157 5.1193 5.1193 5.2100 5.2100 5.6769 5.6769 5.8004 5.8004 5.8937 5.8937 6.0818 6.0818 6.3256 6.3256 6.4522 6.4522 6.6868 6.6868 7.0152 7.0152 7.3454 7.3454 11.4976 11.4976 12.8191 12.8191 14.6952 14.6952 16.4157 16.4157 k = 0.0000 0.0000 0.3483 ( 2590 PWs) bands (ev): -7.2025 -7.2025 -6.6700 -6.6700 2.9424 2.9424 3.4093 3.4093 4.0317 4.0317 4.8099 4.8099 5.0138 5.0138 5.1156 5.1156 5.2118 5.2118 5.6837 5.6837 5.7943 5.7943 5.8939 5.8939 6.0845 6.0845 6.3225 6.3225 6.4532 6.4532 6.6970 6.6970 7.0189 7.0189 7.3485 7.3485 11.5625 11.5625 12.8789 12.8789 14.5858 14.5858 16.4200 16.4200 k = 0.0000 0.0000 0.3607 ( 2588 PWs) bands (ev): -7.1985 -7.1985 -6.6732 -6.6732 2.9498 2.9498 3.3847 3.3847 4.0310 4.0310 4.8103 4.8103 5.0124 5.0124 5.1128 5.1128 5.2130 5.2130 5.6892 5.6892 5.7893 5.7893 5.8940 5.8940 6.0865 6.0865 6.3202 6.3202 6.4537 6.4537 6.7048 6.7048 7.0215 7.0215 7.3506 7.3506 11.6100 11.6100 12.9283 12.9283 14.5001 14.5001 16.4233 16.4233 k = 0.0000 0.0000 0.3731 ( 2582 PWs) bands (ev): -7.1962 -7.1962 -6.6752 -6.6752 2.9549 2.9549 3.3693 3.3693 4.0305 4.0305 4.8105 4.8105 5.0116 5.0116 5.1112 5.1112 5.2139 5.2139 5.6928 5.6928 5.7860 5.7860 5.8941 5.8941 6.0877 6.0877 6.3189 6.3189 6.4539 6.4539 6.7096 6.7096 7.0230 7.0230 7.3518 7.3518 11.6389 11.6389 12.9615 12.9615 14.4447 14.4447 16.4254 16.4254 k = 0.0000 0.0000 0.3856 ( 2582 PWs) bands (ev): -7.1954 -7.1954 -6.6758 -6.6758 2.9567 2.9567 3.3640 3.3640 4.0304 4.0304 4.8106 4.8106 5.0113 5.0113 5.1107 5.1107 5.2141 5.2141 5.6941 5.6941 5.7849 5.7849 5.8941 5.8941 6.0881 6.0881 6.3184 6.3184 6.4539 6.4539 6.7113 6.7113 7.0234 7.0234 7.3522 7.3522 11.6486 11.6486 12.9732 12.9732 14.4255 14.4255 16.4261 16.4261 k = 0.0000 0.0000 0.3856 ( 2582 PWs) bands (ev): -7.1954 -7.1954 -6.6758 -6.6758 2.9567 2.9567 3.3640 3.3640 4.0304 4.0304 4.8106 4.8106 5.0113 5.0113 5.1107 5.1107 5.2141 5.2141 5.6941 5.6941 5.7849 5.7849 5.8941 5.8941 6.0881 6.0881 6.3184 6.3184 6.4539 6.4539 6.7113 6.7113 7.0234 7.0234 7.3522 7.3522 11.6486 11.6486 12.9732 12.9732 14.4255 14.4255 16.4261 16.4261 k = 0.0000 0.0125 0.3856 ( 2585 PWs) bands (ev): -7.1948 -7.1948 -6.6756 -6.6756 2.9571 2.9571 3.3628 3.3628 4.0294 4.0294 4.8071 4.8071 5.0098 5.0098 5.1081 5.1081 5.2163 5.2163 5.6703 5.6703 5.8111 5.8111 5.8957 5.8957 6.0891 6.0891 6.3101 6.3101 6.4513 6.4513 6.7161 6.7161 7.0258 7.0258 7.3585 7.3585 11.6485 11.6485 12.9750 12.9750 14.4273 14.4273 16.4271 16.4271 k = 0.0000 0.0251 0.3856 ( 2579 PWs) bands (ev): -7.1933 -7.1933 -6.6748 -6.6748 2.9586 2.9586 3.3591 3.3591 4.0264 4.0264 4.7969 4.7969 5.0046 5.0046 5.1012 5.1012 5.2226 5.2226 5.6296 5.6296 5.8544 5.8544 5.9051 5.9051 6.0925 6.0925 6.2866 6.2866 6.4437 6.4437 6.7297 6.7297 7.0326 7.0326 7.3772 7.3772 11.6483 11.6483 12.9802 12.9802 14.4326 14.4326 16.4302 16.4302 k = 0.0000 0.0376 0.3856 ( 2581 PWs) bands (ev): -7.1907 -7.1907 -6.6736 -6.6736 2.9609 2.9609 3.3529 3.3529 4.0214 4.0214 4.7809 4.7809 4.9933 4.9933 5.0920 5.0920 5.2320 5.2320 5.5904 5.5904 5.8768 5.8768 5.9394 5.9394 6.1000 6.1000 6.2510 6.2510 6.4321 6.4321 6.7506 6.7506 7.0427 7.0427 7.4067 7.4067 11.6478 11.6478 12.9888 12.9888 14.4414 14.4414 16.4353 16.4353 k = 0.0000 0.0501 0.3856 ( 2591 PWs) bands (ev): -7.1871 -7.1871 -6.6718 -6.6718 2.9642 2.9642 3.3441 3.3441 4.0146 4.0146 4.7604 4.7604 4.9737 4.9737 5.0820 5.0820 5.2439 5.2439 5.5564 5.5564 5.8819 5.8819 5.9861 5.9861 6.1165 6.1165 6.2071 6.2071 6.4182 6.4182 6.7768 6.7768 7.0553 7.0553 7.4455 7.4455 11.6470 11.6470 13.0009 13.0009 14.4538 14.4538 16.4423 16.4423 k = 0.0000 0.0626 0.3856 ( 2591 PWs) bands (ev): -7.1824 -7.1824 -6.6696 -6.6696 2.9683 2.9683 3.3328 3.3328 4.0060 4.0060 4.7364 4.7364 4.9453 4.9453 5.0714 5.0714 5.2577 5.2577 5.5287 5.5287 5.8828 5.8828 6.0219 6.0219 6.1493 6.1493 6.1595 6.1595 6.4035 6.4035 6.8070 6.8070 7.0697 7.0697 7.4914 7.4914 11.6458 11.6458 13.0162 13.0162 14.4697 14.4697 16.4508 16.4508 k = 0.0000 0.0752 0.3856 ( 2591 PWs) bands (ev): -7.1767 -7.1767 -6.6669 -6.6669 2.9733 2.9733 3.3189 3.3189 3.9957 3.9957 4.7100 4.7100 4.9091 4.9091 5.0589 5.0589 5.2731 5.2731 5.5072 5.5072 5.8813 5.8813 6.0407 6.0407 6.1096 6.1096 6.2020 6.2020 6.3903 6.3903 6.8399 6.8399 7.0858 7.0858 7.5422 7.5422 11.6441 11.6441 13.0347 13.0347 14.4891 14.4891 16.4608 16.4608 k = 0.0000 0.0877 0.3856 ( 2598 PWs) bands (ev): -7.1701 -7.1701 -6.6638 -6.6638 2.9792 2.9792 3.3023 3.3023 3.9838 3.9838 4.6819 4.6819 4.8665 4.8665 5.0426 5.0426 5.2898 5.2898 5.4914 5.4914 5.8768 5.8768 6.0444 6.0444 6.0691 6.0691 6.2603 6.2603 6.3830 6.3830 6.8747 6.8747 7.1034 7.1034 7.5964 7.5964 11.6416 11.6416 13.0562 13.0562 14.5120 14.5120 16.4717 16.4717 k = 0.0000 0.1002 0.3856 ( 2603 PWs) bands (ev): -7.1625 -7.1625 -6.6602 -6.6602 2.9859 2.9859 3.2832 3.2832 3.9705 3.9705 4.6528 4.6528 4.8193 4.8193 5.0212 5.0212 5.3074 5.3074 5.4805 5.4805 5.8676 5.8676 6.0165 6.0165 6.0627 6.0627 6.3037 6.3037 6.3976 6.3976 6.9108 6.9108 7.1227 7.1227 7.6522 7.6522 11.6382 11.6382 13.0805 13.0805 14.5383 14.5383 16.4830 16.4830 k = 0.0000 0.1128 0.3856 ( 2603 PWs) bands (ev): -7.1539 -7.1539 -6.6563 -6.6563 2.9932 2.9932 3.2615 3.2615 3.9560 3.9560 4.6231 4.6231 4.7688 4.7688 4.9932 4.9932 5.3256 5.3256 5.4738 5.4738 5.8522 5.8522 5.9878 5.9878 6.0660 6.0660 6.3131 6.3131 6.4508 6.4508 6.9477 6.9477 7.1439 7.1439 7.7087 7.7087 11.6338 11.6338 13.1075 13.1075 14.5680 14.5680 16.4938 16.4938 k = 0.0000 0.1253 0.3856 ( 2609 PWs) bands (ev): -7.1443 -7.1443 -6.6520 -6.6520 3.0012 3.0012 3.2374 3.2374 3.9402 3.9402 4.5933 4.5933 4.7160 4.7160 4.9579 4.9579 5.3442 5.3442 5.4706 5.4706 5.8312 5.8312 5.9693 5.9693 6.0697 6.0697 6.3074 6.3074 6.5223 6.5223 6.9850 6.9850 7.1670 7.1670 7.7649 7.7649 11.6281 11.6281 13.1370 13.1370 14.6009 14.6009 16.5029 16.5029 k = 0.0000 0.1378 0.3856 ( 2610 PWs) bands (ev): -7.1339 -7.1339 -6.6474 -6.6474 3.0095 3.0095 3.2111 3.2111 3.9236 3.9236 4.5638 4.5638 4.6617 4.6617 4.9148 4.9148 5.3628 5.3628 5.4705 5.4705 5.8084 5.8084 5.9592 5.9592 6.0736 6.0736 6.2990 6.2990 6.5996 6.5996 7.0224 7.0224 7.1921 7.1921 7.8202 7.8202 11.6210 11.6210 13.1686 13.1686 14.6371 14.6371 16.5087 16.5087 k = 0.0000 0.1503 0.3856 ( 2606 PWs) bands (ev): -7.1226 -7.1226 -6.6424 -6.6424 3.0178 3.0178 3.1829 3.1829 3.9061 3.9061 4.5348 4.5348 4.6067 4.6067 4.8639 4.8639 5.3809 5.3809 5.4733 5.4733 5.7876 5.7876 5.9542 5.9542 6.0779 6.0779 6.2907 6.2907 6.6793 6.6793 7.0597 7.0597 7.2194 7.2194 7.8739 7.8739 11.6123 11.6123 13.2020 13.2020 14.6764 14.6764 16.5078 16.5078 k = 0.0000 0.1629 0.3856 ( 2607 PWs) bands (ev): -7.1104 -7.1104 -6.6373 -6.6373 3.0252 3.0252 3.1540 3.1540 3.8879 3.8879 4.5064 4.5064 4.5513 4.5513 4.8057 4.8057 5.3978 5.3978 5.4789 5.4789 5.7712 5.7712 5.9519 5.9519 6.0825 6.0825 6.2834 6.2834 6.7602 6.7602 7.0967 7.0967 7.2487 7.2487 7.9258 7.9258 11.6019 11.6019 13.2371 13.2371 14.7186 14.7186 16.4869 16.4869 k = 0.0000 0.1754 0.3856 ( 2601 PWs) bands (ev): -7.0974 -7.0974 -6.6319 -6.6319 3.0293 3.0293 3.1267 3.1267 3.8692 3.8692 4.4785 4.4785 4.4962 4.4962 4.7412 4.7412 5.4131 5.4131 5.4876 5.4876 5.7600 5.7600 5.9513 5.9513 6.0875 6.0875 6.2773 6.2773 6.8418 6.8418 7.1331 7.1331 7.2802 7.2802 7.9754 7.9754 11.5898 11.5898 13.2734 13.2734 14.7635 14.7635 16.4223 16.4223 k = 0.0000 0.1879 0.3856 ( 2603 PWs) bands (ev): -7.0836 -7.0836 -6.6263 -6.6263 3.0245 3.0245 3.1070 3.1070 3.8501 3.8501 4.4401 4.4401 4.4528 4.4528 4.6715 4.6715 5.4261 5.4261 5.4996 5.4996 5.7537 5.7537 5.9517 5.9517 6.0929 6.0929 6.2726 6.2726 6.9237 6.9237 7.1690 7.1690 7.3138 7.3138 8.0227 8.0227 11.5759 11.5759 13.3106 13.3106 14.8110 14.8110 16.3412 16.3412 k = 0.0000 0.2004 0.3856 ( 2605 PWs) bands (ev): -7.0690 -7.0690 -6.6206 -6.6206 3.0045 3.0045 3.1012 3.1012 3.8308 3.8308 4.3859 4.3859 4.4259 4.4259 4.5982 4.5982 5.4367 5.4367 5.5146 5.5146 5.7521 5.7521 5.9530 5.9530 6.0988 6.0988 6.2694 6.2694 7.0054 7.0054 7.2042 7.2042 7.3494 7.3494 8.0673 8.0673 11.5601 11.5601 13.3483 13.3483 14.8607 14.8607 16.2565 16.2565 k = 0.0000 0.2130 0.3856 ( 2600 PWs) bands (ev): -7.0537 -7.0537 -6.6149 -6.6149 2.9726 2.9726 3.1063 3.1063 3.8114 3.8114 4.3320 4.3320 4.3991 4.3991 4.5233 4.5233 5.4454 5.4454 5.5319 5.5319 5.7543 5.7543 5.9550 5.9550 6.1050 6.1050 6.2679 6.2679 7.0867 7.0867 7.2388 7.2388 7.3869 7.3869 8.1093 8.1093 11.5424 11.5424 13.3860 13.3860 14.9122 14.9122 16.1706 16.1706 k = 0.0000 0.2255 0.3856 ( 2599 PWs) bands (ev): -7.0378 -7.0378 -6.6091 -6.6091 2.9349 2.9349 3.1163 3.1163 3.7920 3.7920 4.2787 4.2787 4.3687 4.3687 4.4510 4.4510 5.4526 5.4526 5.5506 5.5506 5.7598 5.7598 5.9577 5.9577 6.1116 6.1116 6.2679 6.2679 7.1674 7.1674 7.2728 7.2728 7.4261 7.4261 8.1486 8.1486 11.5230 11.5230 13.4233 13.4233 14.9651 14.9651 16.0844 16.0844 k = 0.0000 0.2380 0.3856 ( 2601 PWs) bands (ev): -7.0212 -7.0212 -6.6033 -6.6033 2.8943 2.8943 3.1286 3.1286 3.7727 3.7727 4.2257 4.2257 4.3241 4.3241 4.3933 4.3933 5.4589 5.4589 5.5701 5.5701 5.7677 5.7677 5.9611 5.9611 6.1186 6.1186 6.2696 6.2696 7.2469 7.2469 7.3064 7.3064 7.4670 7.4670 8.1850 8.1850 11.5018 11.5018 13.4598 13.4598 15.0185 15.0185 15.9986 15.9986 k = 0.0000 0.2506 0.3856 ( 2598 PWs) bands (ev): -7.0041 -7.0041 -6.5977 -6.5977 2.8521 2.8521 3.1422 3.1422 3.7536 3.7536 4.1724 4.1724 4.2587 4.2587 4.3582 4.3582 5.4645 5.4645 5.5899 5.5899 5.7776 5.7776 5.9654 5.9654 6.1259 6.1259 6.2729 6.2729 7.3236 7.3236 7.3409 7.3409 7.5094 7.5094 8.2187 8.2187 11.4791 11.4791 13.4950 13.4950 15.0716 15.0716 15.9139 15.9139 k = 0.0000 0.2631 0.3856 ( 2599 PWs) bands (ev): -6.9864 -6.9864 -6.5922 -6.5922 2.8090 2.8090 3.1565 3.1565 3.7349 3.7349 4.1171 4.1171 4.1870 4.1870 4.3337 4.3337 5.4695 5.4695 5.6095 5.6095 5.7889 5.7889 5.9707 5.9707 6.1336 6.1336 6.2779 6.2779 7.3697 7.3697 7.4035 7.4035 7.5536 7.5536 8.2495 8.2495 11.4550 11.4550 13.5282 13.5282 15.1229 15.1229 15.8309 15.8309 k = 0.0000 0.2756 0.3856 ( 2600 PWs) bands (ev): -6.9682 -6.9682 -6.5869 -6.5869 2.7657 2.7657 3.1712 3.1712 3.7164 3.7164 4.0559 4.0559 4.1202 4.1202 4.3131 4.3131 5.4741 5.4741 5.6287 5.6287 5.8009 5.8009 5.9771 5.9771 6.1417 6.1417 6.2844 6.2844 7.4021 7.4021 7.4768 7.4768 7.5997 7.5997 8.2777 8.2777 11.4297 11.4297 13.5590 13.5590 15.1702 15.1702 15.7500 15.7500 k = 0.0000 0.2881 0.3856 ( 2602 PWs) bands (ev): -6.9497 -6.9497 -6.5819 -6.5819 2.7225 2.7225 3.1859 3.1859 3.6984 3.6984 3.9866 3.9866 4.0629 4.0629 4.2944 4.2944 5.4783 5.4783 5.6472 5.6472 5.8133 5.8133 5.9845 5.9845 6.1505 6.1505 6.2925 6.2925 7.4334 7.4334 7.5470 7.5470 7.6484 7.6484 8.3031 8.3031 11.4034 11.4034 13.5867 13.5867 15.2103 15.2103 15.6717 15.6717 k = 0.0000 0.3007 0.3856 ( 2602 PWs) bands (ev): -6.9307 -6.9307 -6.5772 -6.5772 2.6798 2.6798 3.2005 3.2005 3.6808 3.6808 3.9125 3.9125 4.0131 4.0131 4.2771 4.2771 5.4822 5.4822 5.6647 5.6647 5.8257 5.8257 5.9930 5.9930 6.1601 6.1601 6.3020 6.3020 7.4641 7.4641 7.6123 7.6123 7.7007 7.7007 8.3259 8.3259 11.3764 11.3764 13.6107 13.6107 15.2391 15.2391 15.5963 15.5963 k = 0.0000 0.3132 0.3856 ( 2591 PWs) bands (ev): -6.9114 -6.9114 -6.5729 -6.5729 2.6379 2.6379 3.2146 3.2146 3.6634 3.6634 3.8376 3.8376 3.9680 3.9680 4.2610 4.2610 5.4857 5.4857 5.6813 5.6813 5.8377 5.8377 6.0025 6.0025 6.1706 6.1706 6.3129 6.3129 7.4943 7.4943 7.6719 7.6719 7.7571 7.7571 8.3461 8.3461 11.3489 11.3489 13.6304 13.6304 15.2520 15.2520 15.5239 15.5239 k = 0.0000 0.3257 0.3856 ( 2595 PWs) bands (ev): -6.8919 -6.8919 -6.5691 -6.5691 2.5972 2.5972 3.2278 3.2278 3.6460 3.6460 3.7644 3.7644 3.9258 3.9258 4.2458 4.2458 5.4890 5.4890 5.6966 5.6966 5.8490 5.8490 6.0128 6.0128 6.1820 6.1820 6.3250 6.3250 7.5237 7.5237 7.7259 7.7259 7.8167 7.8167 8.3638 8.3638 11.3213 11.3213 13.6452 13.6452 15.2463 15.2463 15.4542 15.4542 k = 0.0000 0.3383 0.3856 ( 2594 PWs) bands (ev): -6.8722 -6.8722 -6.5657 -6.5657 2.5579 2.5579 3.2394 3.2394 3.6268 3.6268 3.6962 3.6962 3.8861 3.8861 4.2317 4.2317 5.4919 5.4919 5.7108 5.7108 5.8595 5.8595 6.0236 6.0236 6.1947 6.1947 6.3382 6.3382 7.5524 7.5524 7.7758 7.7758 7.8778 7.8778 8.3790 8.3790 11.2939 11.2939 13.6545 13.6545 15.2235 15.2235 15.3873 15.3873 k = 0.0000 0.3508 0.3856 ( 2597 PWs) bands (ev): -6.8524 -6.8524 -6.5630 -6.5630 2.5204 2.5204 3.2484 3.2484 3.5978 3.5978 3.6426 3.6426 3.8487 3.8487 4.2186 4.2186 5.4946 5.4946 5.7237 5.7237 5.8691 5.8691 6.0348 6.0348 6.2085 6.2085 6.3523 6.3523 7.5804 7.5804 7.8230 7.8230 7.9384 7.9384 8.3918 8.3918 11.2670 11.2670 13.6578 13.6578 15.1884 15.1884 15.3233 15.3233 k = 0.0000 0.3633 0.3856 ( 2601 PWs) bands (ev): -6.8325 -6.8325 -6.5608 -6.5608 2.4848 2.4848 3.2530 3.2530 3.5493 3.5493 3.6150 3.6150 3.8136 3.8136 4.2064 4.2064 5.4969 5.4969 5.7355 5.7355 5.8778 5.8778 6.0462 6.0462 6.2235 6.2235 6.3671 6.3671 7.6076 7.6076 7.8683 7.8683 7.9975 7.9975 8.4022 8.4022 11.2411 11.2411 13.6547 13.6547 15.1459 15.1459 15.2631 15.2631 k = 0.0000 0.3758 0.3856 ( 2607 PWs) bands (ev): -6.8126 -6.8126 -6.5593 -6.5593 2.4514 2.4514 3.2503 3.2503 3.5001 3.5001 3.5980 3.5980 3.7808 3.7808 4.1953 4.1953 5.4990 5.4990 5.7461 5.7461 5.8856 5.8856 6.0575 6.0575 6.2395 6.2395 6.3825 6.3825 7.6340 7.6340 7.9120 7.9120 8.0540 8.0540 8.4104 8.4104 11.2164 11.2164 13.6451 13.6451 15.0997 15.0997 15.2077 15.2077 k = 0.0000 0.3884 0.3856 ( 2611 PWs) bands (ev): -6.7928 -6.7928 -6.5585 -6.5585 2.4204 2.4204 3.2365 3.2365 3.4617 3.4617 3.5837 3.5837 3.7505 3.7505 4.1853 4.1853 5.5008 5.5008 5.7557 5.7557 5.8924 5.8924 6.0685 6.0685 6.2563 6.2563 6.3982 6.3982 7.6593 7.6593 7.9543 7.9543 8.1076 8.1076 8.4164 8.4164 11.1934 11.1934 13.6290 13.6290 15.0520 15.0520 15.1575 15.1575 k = 0.0000 0.4009 0.3856 ( 2611 PWs) bands (ev): -6.7731 -6.7731 -6.5585 -6.5585 2.3920 2.3920 3.2091 3.2091 3.4381 3.4381 3.5705 3.5705 3.7227 3.7227 4.1765 4.1765 5.5023 5.5023 5.7644 5.7644 5.8985 5.8985 6.0793 6.0793 6.2737 6.2737 6.4140 6.4140 7.6836 7.6836 7.9952 7.9952 8.1577 8.1577 8.4203 8.4203 11.1725 11.1725 13.6065 13.6065 15.0044 15.0044 15.1128 15.1128 k = 0.0000 0.4134 0.3856 ( 2615 PWs) bands (ev): -6.7537 -6.7537 -6.5593 -6.5593 2.3664 2.3664 3.1706 3.1706 3.4272 3.4272 3.5579 3.5579 3.6978 3.6978 4.1689 4.1689 5.5036 5.5036 5.7722 5.7722 5.9037 5.9037 6.0897 6.0897 6.2914 6.2914 6.4297 6.4297 7.7068 7.7068 8.0345 8.0345 8.2039 8.2039 8.4221 8.4221 11.1540 11.1540 13.5783 13.5783 14.9578 14.9578 15.0734 15.0734 k = 0.0000 0.4260 0.3856 ( 2613 PWs) bands (ev): -6.7345 -6.7345 -6.5609 -6.5609 2.3437 2.3437 3.1258 3.1258 3.4245 3.4245 3.5457 3.5457 3.6759 3.6759 4.1626 4.1626 5.5047 5.5047 5.7792 5.7792 5.9083 5.9083 6.0997 6.0997 6.3089 6.3089 6.4451 6.4451 7.7288 7.7288 8.0721 8.0721 8.2460 8.2460 8.4220 8.4220 11.1384 11.1384 13.5448 13.5448 14.9126 14.9126 15.0389 15.0389 k = 0.0000 0.4385 0.3856 ( 2608 PWs) bands (ev): -6.7157 -6.7157 -6.5634 -6.5634 2.3241 2.3241 3.0786 3.0786 3.4258 3.4258 3.5336 3.5336 3.6573 3.6573 4.1578 4.1578 5.5056 5.5056 5.7856 5.7856 5.9122 5.9122 6.1094 6.1094 6.3262 6.3262 6.4599 6.4599 7.7493 7.7493 8.1078 8.1078 8.2836 8.2836 8.4200 8.4200 11.1261 11.1261 13.5071 13.5071 14.8686 14.8686 15.0090 15.0090 k = 0.0000 0.4510 0.3856 ( 2606 PWs) bands (ev): -6.6973 -6.6973 -6.5667 -6.5667 2.3077 2.3077 3.0315 3.0315 3.4285 3.4285 3.5217 3.5217 3.6421 3.6421 4.1545 4.1545 5.5062 5.5062 5.7914 5.7914 5.9156 5.9156 6.1186 6.1186 6.3427 6.3427 6.4740 6.4740 7.7684 7.7684 8.1415 8.1415 8.3164 8.3164 8.4163 8.4163 11.1173 11.1173 13.4658 13.4658 14.8251 14.8251 14.9838 14.9838 k = 0.0000 0.4635 0.3856 ( 2602 PWs) bands (ev): -6.6796 -6.6796 -6.5708 -6.5708 2.2946 2.2946 2.9860 2.9860 3.4311 3.4311 3.5104 3.5104 3.6303 3.6303 4.1527 4.1527 5.5066 5.5066 5.7966 5.7966 5.9186 5.9186 6.1275 6.1275 6.3583 6.3583 6.4871 6.4871 7.7859 7.7859 8.1728 8.1728 8.3440 8.3440 8.4114 8.4114 11.1125 11.1125 13.4219 13.4219 14.7811 14.7811 14.9635 14.9635 k = 0.0000 0.4761 0.3856 ( 2604 PWs) bands (ev): -6.6626 -6.6626 -6.5756 -6.5756 2.2848 2.2848 2.9428 2.9428 3.4324 3.4324 3.5002 3.5002 3.6217 3.6217 4.1525 4.1525 5.5067 5.5067 5.8012 5.8012 5.9211 5.9211 6.1360 6.1360 6.3726 6.3726 6.4990 6.4990 7.8016 7.8016 8.2014 8.2014 8.3650 8.3650 8.4065 8.4065 11.1118 11.1118 13.3763 13.3763 14.7354 14.7354 14.9488 14.9488 k = 0.0000 0.4886 0.3856 ( 2606 PWs) bands (ev): -6.6468 -6.6468 -6.5808 -6.5808 2.2785 2.2785 2.9024 2.9024 3.4314 3.4314 3.4917 3.4917 3.6161 3.6161 4.1540 4.1540 5.5067 5.5067 5.8054 5.8054 5.9233 5.9233 6.1440 6.1440 6.3855 6.3855 6.5096 6.5096 7.8154 7.8154 8.2271 8.2271 8.3755 8.3755 8.4055 8.4055 11.1157 11.1157 13.3298 13.3298 14.6871 14.6871 14.9403 14.9403 k = 0.0000 0.5011 0.3856 ( 2610 PWs) bands (ev): -6.6329 -6.6329 -6.5857 -6.5857 2.2756 2.2756 2.8651 2.8651 3.4279 3.4279 3.4854 3.4854 3.6132 3.6132 4.1571 4.1571 5.5065 5.5065 5.8091 5.8091 5.9253 5.9253 6.1517 6.1517 6.3968 6.3968 6.5186 6.5186 7.8272 7.8272 8.2495 8.2495 8.3726 8.3726 8.4118 8.4118 11.1241 11.1241 13.2831 13.2831 14.6353 14.6353 14.9383 14.9383 k = 0.0000 0.5137 0.3856 ( 2620 PWs) bands (ev): -6.6234 -6.6234 -6.5878 -6.5878 2.2762 2.2762 2.8313 2.8313 3.4220 3.4220 3.4812 3.4812 3.6127 3.6127 4.1618 4.1618 5.5061 5.5061 5.8124 5.8124 5.9271 5.9271 6.1589 6.1589 6.4063 6.4063 6.5260 6.5260 7.8368 7.8368 8.2682 8.2682 8.3632 8.3632 8.4186 8.4186 11.1372 11.1372 13.2370 13.2370 14.5798 14.5798 14.9430 14.9430 k = 0.0000 0.5137 0.3856 ( 2620 PWs) bands (ev): -6.6234 -6.6234 -6.5878 -6.5878 2.2762 2.2762 2.8313 2.8313 3.4220 3.4220 3.4812 3.4812 3.6127 3.6127 4.1618 4.1618 5.5061 5.5061 5.8124 5.8124 5.9271 5.9271 6.1589 6.1589 6.4063 6.4063 6.5260 6.5260 7.8368 7.8368 8.2682 8.2682 8.3632 8.3632 8.4186 8.4186 11.1372 11.1372 13.2370 13.2370 14.5798 14.5798 14.9430 14.9430 k = 0.0000 0.5192 0.3748 ( 2612 PWs) bands (ev): -6.6250 -6.6250 -6.5809 -6.5809 2.2806 2.2806 2.7928 2.7928 3.4080 3.4080 3.4657 3.4657 3.6097 3.6097 4.1687 4.1687 5.5185 5.5185 5.8316 5.8316 5.9331 5.9331 6.1660 6.1660 6.4121 6.4121 6.5231 6.5231 7.8747 7.8747 8.2724 8.2724 8.3607 8.3607 8.4216 8.4216 11.1321 11.1321 13.1925 13.1925 14.5693 14.5693 14.9498 14.9498 k = 0.0000 0.5247 0.3641 ( 2612 PWs) bands (ev): -6.6267 -6.6267 -6.5743 -6.5743 2.2872 2.2872 2.7551 2.7551 3.3949 3.3949 3.4534 3.4534 3.6070 3.6070 4.1747 4.1747 5.5295 5.5295 5.8500 5.8500 5.9382 5.9382 6.1726 6.1726 6.4177 6.4177 6.5197 6.5197 7.9121 7.9121 8.2752 8.2752 8.3543 8.3543 8.4240 8.4240 11.1287 11.1287 13.1523 13.1523 14.5592 14.5592 14.9583 14.9583 k = 0.0000 0.5302 0.3533 ( 2615 PWs) bands (ev): -6.6285 -6.6285 -6.5684 -6.5684 2.2957 2.2957 2.7190 2.7190 3.3831 3.3831 3.4435 3.4435 3.6047 3.6047 4.1796 4.1796 5.5392 5.5392 5.8673 5.8673 5.9425 5.9425 6.1786 6.1786 6.4232 6.4232 6.5159 6.5159 7.9490 7.9490 8.2762 8.2762 8.3448 8.3448 8.4259 8.4259 11.1266 11.1266 13.1165 13.1165 14.5499 14.5499 14.9677 14.9677 k = 0.0000 0.5357 0.3426 ( 2608 PWs) bands (ev): -6.6301 -6.6301 -6.5632 -6.5632 2.3057 2.3057 2.6851 2.6851 3.3729 3.3729 3.4357 3.4357 3.6027 3.6027 4.1837 4.1837 5.5474 5.5474 5.8832 5.8832 5.9456 5.9456 6.1839 6.1839 6.4286 6.4286 6.5119 6.5119 7.9851 7.9851 8.2747 8.2747 8.3335 8.3335 8.4274 8.4274 11.1255 11.1255 13.0857 13.0857 14.5417 14.5417 14.9775 14.9775 k = 0.0000 0.5412 0.3318 ( 2613 PWs) bands (ev): -6.6314 -6.6314 -6.5590 -6.5590 2.3166 2.3166 2.6543 2.6543 3.3645 3.3645 3.4295 3.4295 3.6011 3.6011 4.1869 4.1869 5.5541 5.5541 5.8976 5.8976 5.9474 5.9474 6.1883 6.1883 6.4336 6.4336 6.5078 6.5078 8.0200 8.0200 8.2690 8.2690 8.3227 8.3227 8.4286 8.4286 11.1251 11.1251 13.0601 13.0601 14.5346 14.5346 14.9870 14.9870 k = 0.0000 0.5467 0.3211 ( 2609 PWs) bands (ev): -6.6325 -6.6325 -6.5556 -6.5556 2.3274 2.3274 2.6278 2.6278 3.3580 3.3580 3.4249 3.4249 3.5999 3.5999 4.1894 4.1894 5.5594 5.5594 5.9102 5.9102 5.9477 5.9477 6.1918 6.1918 6.4382 6.4382 6.5039 6.5039 8.0530 8.0530 8.2578 8.2578 8.3148 8.3148 8.4296 8.4296 11.1252 11.1252 13.0399 13.0399 14.5289 14.5289 14.9954 14.9954 k = 0.0000 0.5522 0.3103 ( 2605 PWs) bands (ev): -6.6332 -6.6332 -6.5532 -6.5532 2.3370 2.3370 2.6068 2.6068 3.3533 3.3533 3.4216 3.4216 3.5990 3.5990 4.1912 4.1912 5.5631 5.5631 5.9209 5.9209 5.9466 5.9466 6.1945 6.1945 6.4420 6.4420 6.5006 6.5006 8.0826 8.0826 8.2422 8.2422 8.3105 8.3105 8.4303 8.4303 11.1254 11.1254 13.0254 13.0254 14.5248 14.5248 15.0020 15.0020 k = 0.0000 0.5578 0.2996 ( 2607 PWs) bands (ev): -6.6337 -6.6337 -6.5517 -6.5517 2.3438 2.3438 2.5932 2.5932 3.3505 3.3505 3.4197 3.4197 3.5984 3.5984 4.1922 4.1922 5.5654 5.5654 5.9292 5.9292 5.9441 5.9441 6.1960 6.1960 6.4445 6.4445 6.4983 6.4983 8.1056 8.1056 8.2269 8.2269 8.3085 8.3085 8.4307 8.4307 11.1256 11.1256 13.0166 13.0166 14.5222 14.5222 15.0062 15.0062 k = 0.0000 0.5633 0.2888 ( 2604 PWs) bands (ev): -6.6339 -6.6339 -6.5512 -6.5512 2.3463 2.3463 2.5885 2.5885 3.3496 3.3496 3.4191 3.4191 3.5983 3.5983 4.1926 4.1926 5.5661 5.5661 5.9332 5.9332 5.9420 5.9420 6.1966 6.1966 6.4454 6.4454 6.4975 6.4975 8.1150 8.1150 8.2199 8.2199 8.3079 8.3079 8.4308 8.4308 11.1257 11.1257 13.0136 13.0136 14.5214 14.5214 15.0077 15.0077 k = 0.0000 0.5633 0.2888 ( 2604 PWs) bands (ev): -6.6339 -6.6339 -6.5512 -6.5512 2.3463 2.3463 2.5885 2.5885 3.3496 3.3496 3.4191 3.4191 3.5983 3.5983 4.1926 4.1926 5.5661 5.5661 5.9332 5.9332 5.9420 5.9420 6.1966 6.1966 6.4454 6.4454 6.4975 6.4975 8.1150 8.1150 8.2199 8.2199 8.3079 8.3079 8.4308 8.4308 11.1257 11.1257 13.0136 13.0136 14.5214 14.5214 15.0077 15.0077 k = 0.0125 0.5633 0.2888 ( 2610 PWs) bands (ev): -6.6338 -6.6338 -6.5512 -6.5512 2.3470 2.3470 2.5891 2.5891 3.3501 3.3501 3.4198 3.4198 3.5992 3.5992 4.1924 4.1924 5.5657 5.5657 5.9307 5.9307 5.9442 5.9442 6.1954 6.1954 6.4457 6.4457 6.4976 6.4976 8.1026 8.1026 8.2213 8.2213 8.3129 8.3129 8.4282 8.4282 11.1293 11.1293 13.0160 13.0160 14.5224 14.5224 14.9998 14.9998 k = 0.0250 0.5633 0.2888 ( 2612 PWs) bands (ev): -6.6336 -6.6336 -6.5512 -6.5512 2.3491 2.3491 2.5909 2.5909 3.3514 3.3514 3.4220 3.4220 3.6021 3.6021 4.1920 4.1920 5.5644 5.5644 5.9260 5.9260 5.9483 5.9483 6.1920 6.1920 6.4465 6.4465 6.4982 6.4982 8.0715 8.0715 8.2209 8.2209 8.3261 8.3261 8.4207 8.4207 11.1400 11.1400 13.0229 13.0229 14.5252 14.5252 14.9771 14.9771 k = 0.0375 0.5633 0.2888 ( 2604 PWs) bands (ev): -6.6332 -6.6332 -6.5511 -6.5511 2.3526 2.3526 2.5940 2.5940 3.3536 3.3536 3.4257 3.4257 3.6070 3.6070 4.1914 4.1914 5.5624 5.5624 5.9207 5.9207 5.9526 5.9526 6.1865 6.1865 6.4478 6.4478 6.4991 6.4991 8.0299 8.0299 8.2146 8.2146 8.3424 8.3424 8.4096 8.4096 11.1575 11.1575 13.0342 13.0342 14.5296 14.5296 14.9417 14.9417 k = 0.0500 0.5633 0.2888 ( 2602 PWs) bands (ev): -6.6327 -6.6327 -6.5511 -6.5511 2.3574 2.3574 2.5984 2.5984 3.3567 3.3567 3.4311 3.4311 3.6137 3.6137 4.1905 4.1905 5.5595 5.5595 5.9149 5.9149 5.9569 5.9569 6.1790 6.1790 6.4494 6.4494 6.5003 6.5003 7.9821 7.9821 8.2021 8.2021 8.3535 8.3535 8.3995 8.3995 11.1816 11.1816 13.0494 13.0494 14.5351 14.5351 14.8973 14.8973 k = 0.0625 0.5633 0.2888 ( 2602 PWs) bands (ev): -6.6321 -6.6321 -6.5510 -6.5510 2.3636 2.3636 2.6039 2.6039 3.3603 3.3603 3.4382 3.4382 3.6224 3.6224 4.1892 4.1892 5.5559 5.5559 5.9088 5.9088 5.9610 5.9610 6.1698 6.1698 6.4511 6.4511 6.5018 6.5018 7.9303 7.9303 8.1840 8.1840 8.3471 8.3471 8.4007 8.4007 11.2117 11.2117 13.0680 13.0680 14.5405 14.5405 14.8479 14.8479 k = 0.0750 0.5633 0.2888 ( 2606 PWs) bands (ev): -6.6314 -6.6314 -6.5509 -6.5509 2.3711 2.3711 2.6106 2.6106 3.3645 3.3645 3.4470 3.4470 3.6330 3.6330 4.1874 4.1874 5.5516 5.5516 5.9023 5.9023 5.9648 5.9648 6.1591 6.1591 6.4529 6.4529 6.5036 6.5036 7.8757 7.8757 8.1606 8.1606 8.3257 8.3257 8.4096 8.4096 11.2472 11.2472 13.0891 13.0891 14.5440 14.5440 14.7987 14.7987 k = 0.0875 0.5633 0.2888 ( 2606 PWs) bands (ev): -6.6305 -6.6305 -6.5508 -6.5508 2.3799 2.3799 2.6186 2.6186 3.3692 3.3692 3.4577 3.4577 3.6455 3.6455 4.1853 4.1853 5.5466 5.5466 5.8954 5.8954 5.9683 5.9683 6.1473 6.1473 6.4546 6.4546 6.5057 6.5057 7.8192 7.8192 8.1321 8.1321 8.2981 8.2981 8.4177 8.4177 11.2875 11.2875 13.1117 13.1117 14.5425 14.5425 14.7556 14.7556 k = 0.1000 0.5633 0.2888 ( 2604 PWs) bands (ev): -6.6295 -6.6295 -6.5507 -6.5507 2.3900 2.3900 2.6277 2.6277 3.3741 3.3741 3.4705 3.4705 3.6600 3.6600 4.1826 4.1826 5.5412 5.5412 5.8882 5.8882 5.9715 5.9715 6.1346 6.1346 6.4561 6.4561 6.5079 6.5079 7.7613 7.7613 8.0986 8.0986 8.2670 8.2670 8.4219 8.4219 11.3321 11.3321 13.1344 13.1344 14.5324 14.5324 14.7253 14.7253 k = 0.1125 0.5633 0.2888 ( 2606 PWs) bands (ev): -6.6283 -6.6283 -6.5506 -6.5506 2.4012 2.4012 2.6379 2.6379 3.3792 3.3792 3.4853 3.4853 3.6764 3.6764 4.1793 4.1793 5.5352 5.5352 5.8804 5.8804 5.9743 5.9743 6.1213 6.1213 6.4574 6.4574 6.5102 6.5102 7.7026 7.7026 8.0603 8.0603 8.2336 8.2336 8.4214 8.4214 11.3801 11.3801 13.1558 13.1558 14.5127 14.5127 14.7112 14.7112 k = 0.1250 0.5633 0.2888 ( 2604 PWs) bands (ev): -6.6271 -6.6271 -6.5505 -6.5505 2.4136 2.4136 2.6492 2.6492 3.3844 3.3844 3.5022 3.5022 3.6948 3.6948 4.1753 4.1753 5.5287 5.5287 5.8721 5.8721 5.9765 5.9765 6.1077 6.1077 6.4583 6.4583 6.5126 6.5126 7.6435 7.6435 8.0177 8.0177 8.1985 8.1985 8.4158 8.4158 11.4310 11.4310 13.1741 13.1741 14.4888 14.4888 14.7107 14.7107 k = 0.1375 0.5633 0.2888 ( 2600 PWs) bands (ev): -6.6257 -6.6257 -6.5503 -6.5503 2.4271 2.4271 2.6617 2.6617 3.3895 3.3895 3.5214 3.5214 3.7151 3.7151 4.1705 4.1705 5.5219 5.5219 5.8633 5.8633 5.9782 5.9782 6.0942 6.0942 6.4588 6.4588 6.5150 6.5150 7.5845 7.5845 7.9712 7.9712 8.1617 8.1617 8.4049 8.4049 11.4842 11.4842 13.1874 13.1874 14.4677 14.4677 14.7186 14.7186 k = 0.1500 0.5633 0.2888 ( 2602 PWs) bands (ev): -6.6242 -6.6242 -6.5502 -6.5502 2.4417 2.4417 2.6752 2.6752 3.3946 3.3946 3.5427 3.5427 3.7374 3.7374 4.1649 4.1649 5.5148 5.5148 5.8538 5.8538 5.9791 5.9791 6.0812 6.0812 6.4589 6.4589 6.5172 6.5172 7.5260 7.5260 7.9214 7.9214 8.1235 8.1235 8.3888 8.3888 11.5390 11.5390 13.1943 13.1943 14.4552 14.4552 14.7312 14.7312 k = 0.1625 0.5633 0.2888 ( 2606 PWs) bands (ev): -6.6227 -6.6227 -6.5501 -6.5501 2.4572 2.4572 2.6897 2.6897 3.3994 3.3994 3.5662 3.5662 3.7615 3.7615 4.1583 4.1583 5.5074 5.5074 5.8435 5.8435 5.9791 5.9791 6.0688 6.0688 6.4586 6.4586 6.5193 6.5193 7.4682 7.4682 7.8688 7.8688 8.0837 8.0837 8.3674 8.3674 11.5950 11.5950 13.1935 13.1935 14.4546 14.4546 14.7466 14.7466 k = 0.1750 0.5633 0.2888 ( 2604 PWs) bands (ev): -6.6210 -6.6210 -6.5501 -6.5501 2.4737 2.4737 2.7053 2.7053 3.4040 3.4040 3.5918 3.5918 3.7876 3.7876 4.1506 4.1506 5.5000 5.5000 5.8323 5.8323 5.9782 5.9782 6.0577 6.0577 6.4577 6.4577 6.5213 6.5213 7.4115 7.4115 7.8140 7.8140 8.0424 8.0424 8.3409 8.3409 11.6514 11.6514 13.1845 13.1845 14.4674 14.4674 14.7636 14.7636 k = 0.1875 0.5633 0.2888 ( 2604 PWs) bands (ev): -6.6192 -6.6192 -6.5500 -6.5500 2.4911 2.4911 2.7218 2.7218 3.4082 3.4082 3.6196 3.6196 3.8155 3.8155 4.1419 4.1419 5.4924 5.4924 5.8203 5.8203 5.9763 5.9763 6.0480 6.0480 6.4563 6.4563 6.5231 6.5231 7.3562 7.3562 7.7574 7.7574 7.9998 7.9998 8.3095 8.3095 11.7079 11.7079 13.1678 13.1678 14.4937 14.4937 14.7820 14.7820 k = 0.2000 0.5633 0.2888 ( 2610 PWs) bands (ev): -6.6174 -6.6174 -6.5500 -6.5500 2.5094 2.5094 2.7393 2.7393 3.4119 3.4119 3.6495 3.6495 3.8451 3.8451 4.1319 4.1319 5.4848 5.4848 5.8072 5.8072 5.9733 5.9733 6.0399 6.0399 6.4542 6.4542 6.5247 6.5247 7.3025 7.3025 7.6994 7.6994 7.9559 7.9559 8.2734 8.2734 11.7640 11.7640 13.1442 13.1442 14.5328 14.5328 14.8016 14.8016 k = 0.2125 0.5633 0.2888 ( 2610 PWs) bands (ev): -6.6154 -6.6154 -6.5500 -6.5500 2.5284 2.5284 2.7576 2.7576 3.4152 3.4152 3.6814 3.6814 3.8766 3.8766 4.1208 4.1208 5.4772 5.4772 5.7931 5.7931 5.9697 5.9697 6.0335 6.0335 6.4515 6.4515 6.5260 6.5260 7.2506 7.2506 7.6404 7.6404 7.9109 7.9109 8.2331 8.2331 11.8193 11.8193 13.1151 13.1151 14.5829 14.5829 14.8227 14.8227 k = 0.2250 0.5633 0.2888 ( 2612 PWs) bands (ev): -6.6134 -6.6134 -6.5500 -6.5500 2.5481 2.5481 2.7769 2.7769 3.4178 3.4178 3.7153 3.7153 3.9098 3.9098 4.1085 4.1085 5.4697 5.4697 5.7780 5.7780 5.9656 5.9656 6.0284 6.0284 6.4480 6.4480 6.5271 6.5271 7.2008 7.2008 7.5806 7.5806 7.8650 7.8650 8.1888 8.1888 11.8734 11.8734 13.0821 13.0821 14.6421 14.6421 14.8458 14.8458 k = 0.2375 0.5633 0.2888 ( 2610 PWs) bands (ev): -6.6114 -6.6114 -6.5500 -6.5500 2.5686 2.5686 2.7970 2.7970 3.4197 3.4197 3.7508 3.7508 3.9446 3.9446 4.0950 4.0950 5.4623 5.4623 5.7620 5.7620 5.9616 5.9616 6.0244 6.0244 6.4438 6.4438 6.5279 6.5279 7.1532 7.1532 7.5203 7.5203 7.8184 7.8184 8.1410 8.1410 11.9259 11.9259 13.0464 13.0464 14.7079 14.7079 14.8721 14.8721 k = 0.2500 0.5633 0.2888 ( 2612 PWs) bands (ev): -6.6093 -6.6093 -6.5501 -6.5501 2.5897 2.5897 2.8178 2.8178 3.4209 3.4209 3.7879 3.7879 3.9809 3.9809 4.0805 4.0805 5.4552 5.4552 5.7451 5.7451 5.9579 5.9579 6.0212 6.0212 6.4388 6.4388 6.5285 6.5285 7.1079 7.1079 7.4597 7.4597 7.7714 7.7714 8.0900 8.0900 11.9766 11.9766 13.0093 13.0093 14.7770 14.7770 14.9035 14.9035 k = 0.2625 0.5633 0.2888 ( 2610 PWs) bands (ev): -6.6071 -6.6071 -6.5503 -6.5503 2.6114 2.6114 2.8394 2.8394 3.4212 3.4212 3.8259 3.8259 4.0185 4.0185 4.0654 4.0654 5.4483 5.4483 5.7275 5.7275 5.9548 5.9548 6.0185 6.0185 6.4328 6.4328 6.5289 6.5289 7.0649 7.0649 7.3989 7.3989 7.7244 7.7244 8.0365 8.0365 12.0251 12.0251 12.9719 12.9719 14.8442 14.8442 14.9443 14.9443 k = 0.2750 0.5633 0.2888 ( 2614 PWs) bands (ev): -6.6049 -6.6049 -6.5505 -6.5505 2.6336 2.6336 2.8616 2.8616 3.4207 3.4207 3.8637 3.8637 4.0499 4.0499 4.0582 4.0582 5.4417 5.4417 5.7093 5.7093 5.9523 5.9523 6.0162 6.0162 6.4260 6.4260 6.5290 6.5290 7.0242 7.0242 7.3380 7.3380 7.6776 7.6776 7.9808 7.9808 12.0713 12.0713 12.9347 12.9347 14.9020 14.9020 15.0008 15.0008 k = 0.2875 0.5633 0.2888 ( 2612 PWs) bands (ev): -6.6027 -6.6027 -6.5508 -6.5508 2.6564 2.6564 2.8845 2.8845 3.4193 3.4193 3.8990 3.8990 4.0383 4.0383 4.0977 4.0977 5.4356 5.4356 5.6908 5.6908 5.9507 5.9507 6.0142 6.0142 6.4183 6.4183 6.5289 6.5289 6.9859 6.9859 7.2773 7.2773 7.6315 7.6315 7.9236 7.9236 12.1151 12.1151 12.8984 12.8984 14.9496 14.9496 15.0730 15.0730 k = 0.3000 0.5633 0.2888 ( 2608 PWs) bands (ev): -6.6004 -6.6004 -6.5511 -6.5511 2.6796 2.6796 2.9077 2.9077 3.4171 3.4171 3.9249 3.9249 4.0356 4.0356 4.1386 4.1386 5.4298 5.4298 5.6720 5.6720 5.9497 5.9497 6.0125 6.0125 6.4096 6.4096 6.5286 6.5286 6.9498 6.9498 7.2169 7.2169 7.5864 7.5864 7.8655 7.8655 12.1562 12.1562 12.8635 12.8635 14.9933 14.9933 15.1538 15.1538 k = 0.3125 0.5633 0.2888 ( 2604 PWs) bands (ev): -6.5981 -6.5981 -6.5514 -6.5514 2.7033 2.7033 2.9314 2.9314 3.4140 3.4140 3.9316 3.9316 4.0518 4.0518 4.1801 4.1801 5.4247 5.4247 5.6533 5.6533 5.9493 5.9493 6.0110 6.0110 6.4001 6.4001 6.5281 6.5281 6.9158 6.9158 7.1569 7.1569 7.5426 7.5426 7.8069 7.8069 12.1946 12.1946 12.8301 12.8301 15.0374 15.0374 15.2381 15.2381 k = 0.3250 0.5633 0.2888 ( 2602 PWs) bands (ev): -6.5958 -6.5958 -6.5519 -6.5519 2.7273 2.7273 2.9552 2.9552 3.4101 3.4101 3.9207 3.9207 4.0852 4.0852 4.2220 4.2220 5.4200 5.4200 5.6346 5.6346 5.9493 5.9493 6.0099 6.0099 6.3897 6.3897 6.5274 6.5274 6.8838 6.8838 7.0977 7.0977 7.5006 7.5006 7.7486 7.7486 12.2302 12.2302 12.7985 12.7985 15.0838 15.0838 15.3231 15.3231 k = 0.3375 0.5633 0.2888 ( 2602 PWs) bands (ev): -6.5935 -6.5935 -6.5524 -6.5524 2.7517 2.7517 2.9790 2.9790 3.4057 3.4057 3.9010 3.9010 4.1268 4.1268 4.2640 4.2640 5.4160 5.4160 5.6161 5.6161 5.9496 5.9496 6.0090 6.0090 6.3786 6.3786 6.5264 6.5264 6.8535 6.8535 7.0396 7.0396 7.4606 7.4606 7.6912 7.6912 12.2632 12.2632 12.7687 12.7687 15.1333 15.1333 15.4072 15.4072 k = 0.3500 0.5633 0.2888 ( 2610 PWs) bands (ev): -6.5913 -6.5913 -6.5530 -6.5530 2.7763 2.7763 3.0024 3.0024 3.4009 3.4009 3.8770 3.8770 4.1718 4.1718 4.3058 4.3058 5.4127 5.4127 5.5980 5.5980 5.9499 5.9499 6.0084 6.0084 6.3669 6.3669 6.5253 6.5253 6.8246 6.8246 6.9829 6.9829 7.4230 7.4230 7.6352 7.6352 12.2936 12.2936 12.7408 12.7408 15.1860 15.1860 15.4892 15.4892 k = 0.3625 0.5633 0.2888 ( 2616 PWs) bands (ev): -6.5890 -6.5890 -6.5537 -6.5537 2.8011 2.8011 3.0252 3.0252 3.3961 3.3961 3.8506 3.8506 4.2182 4.2182 4.3468 4.3468 5.4101 5.4101 5.5804 5.5804 5.9502 5.9502 6.0080 6.0080 6.3550 6.3550 6.5240 6.5240 6.7966 6.7966 6.9286 6.9286 7.3881 7.3881 7.5813 7.5813 12.3215 12.3215 12.7147 12.7147 15.2422 15.2422 15.5680 15.5680 k = 0.3750 0.5633 0.2888 ( 2612 PWs) bands (ev): -6.5868 -6.5868 -6.5545 -6.5545 2.8261 2.8261 3.0468 3.0468 3.3918 3.3918 3.8225 3.8225 4.2649 4.2649 4.3867 4.3867 5.4083 5.4083 5.5635 5.5635 5.9503 5.9503 6.0077 6.0077 6.3432 6.3432 6.5223 6.5223 6.7690 6.7690 6.8774 6.8774 7.3561 7.3561 7.5301 7.5301 12.3470 12.3470 12.6904 12.6904 15.3015 15.3015 15.6427 15.6427 k = 0.3875 0.5633 0.2888 ( 2614 PWs) bands (ev): -6.5845 -6.5845 -6.5553 -6.5553 2.8512 2.8512 3.0664 3.0664 3.3887 3.3887 3.7932 3.7932 4.3111 4.3111 4.4249 4.4249 5.4073 5.4073 5.5472 5.5472 5.9501 5.9501 6.0072 6.0072 6.3322 6.3322 6.5202 6.5202 6.7410 6.7410 6.8307 6.8307 7.3273 7.3273 7.4819 7.4819 12.3704 12.3704 12.6678 12.6678 15.3639 15.3639 15.7124 15.7124 k = 0.4000 0.5633 0.2888 ( 2614 PWs) bands (ev): -6.5824 -6.5824 -6.5563 -6.5563 2.8762 2.8762 3.0834 3.0834 3.3875 3.3875 3.7629 3.7629 4.3562 4.3562 4.4609 4.4609 5.4072 5.4072 5.5317 5.5317 5.9496 5.9496 6.0062 6.0062 6.3225 6.3225 6.5170 6.5170 6.7118 6.7118 6.7902 6.7902 7.3018 7.3018 7.4373 7.4373 12.3918 12.3918 12.6468 12.6468 15.4289 15.4289 15.7761 15.7761 k = 0.4125 0.5633 0.2888 ( 2612 PWs) bands (ev): -6.5802 -6.5802 -6.5573 -6.5573 2.9011 2.9011 3.0966 3.0966 3.3893 3.3893 3.7319 3.7319 4.3995 4.3995 4.4941 4.4941 5.4081 5.4081 5.5170 5.5170 5.9490 5.9490 6.0043 6.0043 6.3149 6.3149 6.5118 6.5118 6.6819 6.6819 6.7565 6.7565 7.2799 7.2799 7.3966 7.3966 12.4114 12.4114 12.6273 12.6273 15.4959 15.4959 15.8328 15.8328 k = 0.4250 0.5633 0.2888 ( 2610 PWs) bands (ev): -6.5781 -6.5781 -6.5584 -6.5584 2.9257 2.9257 3.1053 3.1053 3.3950 3.3950 3.7004 3.7004 4.4402 4.4402 4.5237 4.5237 5.4098 5.4098 5.5032 5.5032 5.9485 5.9485 6.0012 6.0012 6.3103 6.3103 6.5030 6.5030 6.6543 6.6543 6.7290 6.7290 7.2617 7.2617 7.3602 7.3602 12.4294 12.4294 12.6091 12.6091 15.5644 15.5644 15.8815 15.8815 k = 0.4375 0.5633 0.2888 ( 2612 PWs) bands (ev): -6.5761 -6.5761 -6.5596 -6.5596 2.9500 2.9500 3.1088 3.1088 3.4052 3.4052 3.6687 3.6687 4.4776 4.4776 4.5490 4.5490 5.4125 5.4125 5.4903 5.4903 5.9483 5.9483 5.9966 5.9966 6.3094 6.3094 6.4888 6.4888 6.6327 6.6327 6.7060 6.7060 7.2472 7.2472 7.3280 7.3280 12.4462 12.4462 12.5921 12.5921 15.6334 15.6334 15.9209 15.9209 k = 0.4500 0.5633 0.2888 ( 2614 PWs) bands (ev): -6.5741 -6.5741 -6.5609 -6.5609 2.9737 2.9737 3.1070 3.1070 3.4200 3.4200 3.6369 3.6369 4.5110 4.5110 4.5695 4.5695 5.4161 5.4161 5.4784 5.4784 5.9488 5.9488 5.9906 5.9906 6.3127 6.3127 6.4686 6.4686 6.6197 6.6197 6.6861 6.6861 7.2366 7.2366 7.3004 7.3004 12.4619 12.4619 12.5761 12.5761 15.7016 15.7016 15.9495 15.9495 k = 0.4625 0.5633 0.2888 ( 2614 PWs) bands (ev): -6.5722 -6.5722 -6.5622 -6.5622 2.9967 2.9967 3.1004 3.1004 3.4390 3.4390 3.6053 3.6053 4.5397 4.5397 4.5844 4.5844 5.4207 5.4207 5.4674 5.4674 5.9502 5.9502 5.9836 5.9836 6.3204 6.3204 6.4440 6.4440 6.6145 6.6145 6.6687 6.6687 7.2300 7.2300 7.2773 7.2773 12.4767 12.4767 12.5610 12.5610 15.7674 15.7674 15.9657 15.9657 k = 0.4750 0.5633 0.2888 ( 2612 PWs) bands (ev): -6.5703 -6.5703 -6.5637 -6.5637 3.0187 3.0187 3.0896 3.0896 3.4616 3.4616 3.5742 3.5742 4.5630 4.5630 4.5932 4.5932 5.4262 5.4262 5.4573 5.4573 5.9528 5.9528 5.9761 5.9761 6.3326 6.3326 6.4179 6.4179 6.6155 6.6155 6.6534 6.6534 7.2274 7.2274 7.2586 7.2586 12.4910 12.4910 12.5464 12.5464 15.8285 15.8285 15.9676 15.9676 k = 0.4875 0.5633 0.2888 ( 2612 PWs) bands (ev): -6.5686 -6.5686 -6.5652 -6.5652 3.0394 3.0394 3.0754 3.0754 3.4870 3.4870 3.5438 3.5438 4.5803 4.5803 4.5955 4.5955 5.4326 5.4326 5.4482 5.4482 5.9569 5.9569 5.9688 5.9688 6.3490 6.3490 6.3924 6.3924 6.6207 6.6207 6.6402 6.6402 7.2289 7.2289 7.2444 7.2444 12.5049 12.5049 12.5324 12.5324 15.8821 15.8821 15.9540 15.9540 k = 0.5000 0.5633 0.2888 ( 2612 PWs) bands (ev): -6.5669 -6.5669 -6.5669 -6.5669 3.0585 3.0585 3.0585 3.0585 3.5146 3.5146 3.5146 3.5146 4.5912 4.5912 4.5912 4.5912 5.4399 5.4399 5.4399 5.4399 5.9623 5.9623 5.9623 5.9623 6.3692 6.3692 6.3692 6.3692 6.6292 6.6292 6.6292 6.6292 7.2345 7.2345 7.2345 7.2345 12.5186 12.5186 12.5186 12.5186 15.9249 15.9249 15.9249 15.9249 k = 0.5000 0.5633 0.2888 ( 2612 PWs) bands (ev): -6.5669 -6.5669 -6.5669 -6.5669 3.0585 3.0585 3.0585 3.0585 3.5146 3.5146 3.5146 3.5146 4.5912 4.5912 4.5912 4.5912 5.4399 5.4399 5.4399 5.4399 5.9623 5.9623 5.9623 5.9623 6.3692 6.3692 6.3692 6.3692 6.6292 6.6292 6.6292 6.6292 7.2345 7.2345 7.2345 7.2345 12.5186 12.5186 12.5186 12.5186 15.9249 15.9249 15.9249 15.9249 k = 0.5000 0.5688 0.2780 ( 2616 PWs) bands (ev): -6.5670 -6.5670 -6.5669 -6.5669 3.0587 3.0587 3.0587 3.0587 3.5137 3.5137 3.5154 3.5154 4.5921 4.5921 4.5922 4.5922 5.4388 5.4388 5.4409 5.4409 5.9614 5.9614 5.9629 5.9629 6.3614 6.3614 6.3754 6.3754 6.6254 6.6254 6.6325 6.6325 7.2248 7.2248 7.2457 7.2457 12.5167 12.5167 12.5185 12.5185 15.8802 15.8802 15.9350 15.9350 k = 0.5000 0.5743 0.2673 ( 2620 PWs) bands (ev): -6.5674 -6.5674 -6.5672 -6.5672 3.0594 3.0594 3.0594 3.0594 3.5128 3.5128 3.5162 3.5162 4.5948 4.5948 4.5950 4.5950 5.4375 5.4375 5.4419 5.4419 5.9603 5.9603 5.9633 5.9633 6.3520 6.3520 6.3801 6.3801 6.6213 6.6213 6.6351 6.6351 7.2167 7.2167 7.2581 7.2581 12.5128 12.5128 12.5163 12.5163 15.8132 15.8132 15.9075 15.9075 k = 0.5000 0.5798 0.2565 ( 2614 PWs) bands (ev): -6.5679 -6.5679 -6.5678 -6.5678 3.0605 3.0605 3.0606 3.0606 3.5120 3.5120 3.5171 3.5171 4.5991 4.5991 4.5996 4.5996 5.4361 5.4361 5.4427 5.4427 5.9589 5.9589 5.9636 5.9636 6.3412 6.3412 6.3834 6.3834 6.6172 6.6172 6.6369 6.6369 7.2104 7.2104 7.2715 7.2715 12.5068 12.5068 12.5121 12.5121 15.7352 15.7352 15.8528 15.8528 k = 0.5000 0.5853 0.2458 ( 2614 PWs) bands (ev): -6.5688 -6.5688 -6.5685 -6.5685 3.0621 3.0621 3.0621 3.0621 3.5113 3.5113 3.5180 3.5180 4.6051 4.6051 4.6060 4.6060 5.4343 5.4343 5.4436 5.4436 5.9572 5.9572 5.9637 5.9637 6.3289 6.3289 6.3854 6.3854 6.6134 6.6134 6.6378 6.6378 7.2060 7.2060 7.2857 7.2857 12.4986 12.4986 12.5055 12.5055 15.6530 15.6530 15.7835 15.7835 k = 0.5000 0.5908 0.2350 ( 2614 PWs) bands (ev): -6.5698 -6.5698 -6.5695 -6.5695 3.0640 3.0640 3.0640 3.0640 3.5109 3.5109 3.5192 3.5192 4.6126 4.6126 4.6141 4.6141 5.4323 5.4323 5.4443 5.4443 5.9552 5.9552 5.9635 5.9635 6.3152 6.3152 6.3860 6.3860 6.6099 6.6099 6.6377 6.6377 7.2033 7.2033 7.3004 7.3004 12.4880 12.4880 12.4965 12.4965 15.5705 15.5705 15.7083 15.7083 k = 0.5000 0.5964 0.2243 ( 2610 PWs) bands (ev): -6.5710 -6.5710 -6.5707 -6.5707 3.0661 3.0661 3.0662 3.0662 3.5109 3.5109 3.5207 3.5207 4.6215 4.6215 4.6239 4.6239 5.4299 5.4299 5.4451 5.4451 5.9527 5.9527 5.9631 5.9631 6.3004 6.3004 6.3854 6.3854 6.6069 6.6069 6.6367 6.6367 7.2024 7.2024 7.3154 7.3154 12.4749 12.4749 12.4849 12.4849 15.4903 15.4903 15.6321 15.6321 k = 0.5000 0.6019 0.2135 ( 2616 PWs) bands (ev): -6.5725 -6.5725 -6.5721 -6.5721 3.0684 3.0684 3.0686 3.0686 3.5115 3.5115 3.5228 3.5228 4.6316 4.6316 4.6352 4.6352 5.4269 5.4269 5.4457 5.4457 5.9498 5.9498 5.9624 5.9624 6.2847 6.2847 6.3836 6.3836 6.6045 6.6045 6.6350 6.6350 7.2031 7.2031 7.3304 7.3304 12.4591 12.4591 12.4703 12.4703 15.4141 15.4141 15.5579 15.5579 k = 0.5000 0.6074 0.2028 ( 2612 PWs) bands (ev): -6.5742 -6.5742 -6.5737 -6.5737 3.0708 3.0708 3.0711 3.0711 3.5129 3.5129 3.5257 3.5257 4.6427 4.6427 4.6479 4.6479 5.4234 5.4234 5.4463 5.4463 5.9465 5.9465 5.9613 5.9613 6.2684 6.2684 6.3807 6.3807 6.6028 6.6028 6.6328 6.6328 7.2052 7.2052 7.3453 7.3453 12.4403 12.4403 12.4527 12.4527 15.3432 15.3432 15.4876 15.4876 k = 0.5000 0.6129 0.1920 ( 2616 PWs) bands (ev): -6.5760 -6.5760 -6.5756 -6.5756 3.0731 3.0731 3.0735 3.0735 3.5153 3.5153 3.5295 3.5295 4.6548 4.6548 4.6619 4.6619 5.4191 5.4191 5.4466 5.4466 5.9426 5.9426 5.9598 5.9598 6.2519 6.2519 6.3767 6.3767 6.6016 6.6016 6.6303 6.6303 7.2084 7.2084 7.3597 7.3597 12.4184 12.4184 12.4319 12.4319 15.2784 15.2784 15.4226 15.4226 k = 0.5000 0.6129 0.1920 ( 2616 PWs) bands (ev): -6.5760 -6.5760 -6.5756 -6.5756 3.0731 3.0731 3.0735 3.0735 3.5153 3.5153 3.5295 3.5295 4.6548 4.6548 4.6619 4.6619 5.4191 5.4191 5.4466 5.4466 5.9426 5.9426 5.9598 5.9598 6.2519 6.2519 6.3767 6.3767 6.6016 6.6016 6.6303 6.6303 7.2084 7.2084 7.3597 7.3597 12.4184 12.4184 12.4319 12.4319 15.2784 15.2784 15.4226 15.4226 k = 0.5000 0.6108 0.1800 ( 2612 PWs) bands (ev): -6.5773 -6.5773 -6.5769 -6.5769 3.0775 3.0775 3.0790 3.0790 3.5267 3.5267 3.5395 3.5395 4.6757 4.6757 4.6848 4.6848 5.4134 5.4134 5.4424 5.4424 5.9412 5.9412 5.9563 5.9563 6.2409 6.2409 6.3750 6.3750 6.5906 6.5906 6.6177 6.6177 7.1945 7.1945 7.3549 7.3549 12.3686 12.3686 12.3820 12.3820 15.2467 15.2467 15.3883 15.3883 k = 0.5000 0.6088 0.1679 ( 2614 PWs) bands (ev): -6.5788 -6.5788 -6.5783 -6.5783 3.0808 3.0808 3.0840 3.0840 3.5415 3.5415 3.5532 3.5532 4.6977 4.6977 4.7090 4.7090 5.4065 5.4065 5.4375 5.4375 5.9394 5.9394 5.9527 5.9527 6.2290 6.2290 6.3729 6.3729 6.5799 6.5799 6.6041 6.6041 7.1795 7.1795 7.3481 7.3481 12.3126 12.3126 12.3257 12.3257 15.2236 15.2236 15.3618 15.3618 k = 0.5000 0.6067 0.1559 ( 2616 PWs) bands (ev): -6.5805 -6.5805 -6.5800 -6.5800 3.0834 3.0834 3.0881 3.0881 3.5598 3.5598 3.5707 3.5707 4.7206 4.7206 4.7341 4.7341 5.3988 5.3988 5.4319 5.4319 5.9374 5.9374 5.9493 5.9493 6.2161 6.2161 6.3704 6.3704 6.5697 6.5697 6.5898 6.5898 7.1635 7.1635 7.3392 7.3392 12.2512 12.2512 12.2638 12.2638 15.2086 15.2086 15.3429 15.3429 k = 0.5000 0.6046 0.1439 ( 2610 PWs) bands (ev): -6.5823 -6.5823 -6.5818 -6.5818 3.0853 3.0853 3.0912 3.0912 3.5815 3.5815 3.5918 3.5918 4.7442 4.7442 4.7601 4.7601 5.3902 5.3902 5.4257 5.4257 5.9351 5.9351 5.9458 5.9458 6.2023 6.2023 6.3674 6.3674 6.5599 6.5599 6.5749 6.5749 7.1465 7.1465 7.3285 7.3285 12.1854 12.1854 12.1973 12.1973 15.2011 15.2011 15.3310 15.3310 k = 0.5000 0.6026 0.1318 ( 2608 PWs) bands (ev): -6.5842 -6.5842 -6.5837 -6.5837 3.0865 3.0865 3.0934 3.0934 3.6063 3.6063 3.6164 3.6164 4.7682 4.7682 4.7868 4.7868 5.3807 5.3807 5.4188 5.4188 5.9325 5.9325 5.9425 5.9425 6.1878 6.1878 6.3637 6.3637 6.5507 6.5507 6.5598 6.5598 7.1286 7.1286 7.3159 7.3159 12.1162 12.1162 12.1273 12.1273 15.2003 15.2003 15.3254 15.3254 k = 0.5000 0.6005 0.1198 ( 2608 PWs) bands (ev): -6.5863 -6.5863 -6.5857 -6.5857 3.0871 3.0871 3.0946 3.0946 3.6341 3.6341 3.6442 3.6442 4.7925 4.7925 4.8139 4.8139 5.3705 5.3705 5.4115 5.4115 5.9296 5.9296 5.9392 5.9392 6.1726 6.1726 6.3594 6.3594 6.5421 6.5421 6.5447 6.5447 7.1099 7.1099 7.3015 7.3015 12.0445 12.0445 12.0548 12.0548 15.2055 15.2055 15.3256 15.3256 k = 0.5000 0.5984 0.1078 ( 2610 PWs) bands (ev): -6.5884 -6.5884 -6.5878 -6.5878 3.0872 3.0872 3.0952 3.0952 3.6646 3.6646 3.6749 3.6749 4.8168 4.8168 4.8411 4.8411 5.3598 5.3598 5.4036 5.4036 5.9266 5.9266 5.9358 5.9358 6.1571 6.1571 6.3541 6.3541 6.5298 6.5298 6.5340 6.5340 7.0906 7.0906 7.2853 7.2853 11.9714 11.9714 11.9809 11.9809 15.2159 15.2159 15.3306 15.3306 k = 0.5000 0.5964 0.0957 ( 2612 PWs) bands (ev): -6.5905 -6.5905 -6.5899 -6.5899 3.0868 3.0868 3.0950 3.0950 3.6974 3.6974 3.7082 3.7082 4.8407 4.8407 4.8680 4.8680 5.3487 5.3487 5.3955 5.3955 5.9233 5.9233 5.9326 5.9326 6.1414 6.1414 6.3478 6.3478 6.5156 6.5156 6.5266 6.5266 7.0709 7.0709 7.2674 7.2674 11.8979 11.8979 11.9065 11.9065 15.2306 15.2306 15.3399 15.3399 k = 0.5000 0.5943 0.0837 ( 2608 PWs) bands (ev): -6.5927 -6.5927 -6.5921 -6.5921 3.0862 3.0862 3.0944 3.0944 3.7323 3.7323 3.7438 3.7438 4.8640 4.8640 4.8943 4.8943 5.3376 5.3376 5.3871 5.3871 5.9200 5.9200 5.9292 5.9292 6.1259 6.1259 6.3403 6.3403 6.5022 6.5022 6.5197 6.5197 7.0509 7.0509 7.2480 7.2480 11.8248 11.8248 11.8326 11.8326 15.2490 15.2490 15.3526 15.3526 k = 0.5000 0.5922 0.0717 ( 2606 PWs) bands (ev): -6.5948 -6.5948 -6.5942 -6.5942 3.0853 3.0853 3.0933 3.0933 3.7688 3.7688 3.7811 3.7811 4.8863 4.8863 4.9194 4.9194 5.3268 5.3268 5.3786 5.3786 5.9166 5.9166 5.9258 5.9258 6.1109 6.1109 6.3315 6.3315 6.4899 6.4899 6.5133 6.5133 7.0308 7.0308 7.2272 7.2272 11.7529 11.7529 11.7601 11.7601 15.2703 15.2703 15.3680 15.3680 k = 0.5000 0.5902 0.0596 ( 2612 PWs) bands (ev): -6.5970 -6.5970 -6.5964 -6.5964 3.0842 3.0842 3.0920 3.0920 3.8067 3.8067 3.8197 3.8197 4.9071 4.9071 4.9425 4.9425 5.3168 5.3168 5.3703 5.3703 5.9132 5.9132 5.9221 5.9221 6.0969 6.0969 6.3214 6.3214 6.4788 6.4788 6.5073 6.5073 7.0110 7.0110 7.2051 7.2051 11.6831 11.6831 11.6896 11.6896 15.2937 15.2937 15.3855 15.3855 k = 0.5000 0.5881 0.0476 ( 2614 PWs) bands (ev): -6.5990 -6.5990 -6.5985 -6.5985 3.0830 3.0830 3.0905 3.0905 3.8455 3.8455 3.8593 3.8593 4.9260 4.9260 4.9630 4.9630 5.3083 5.3083 5.3626 5.3626 5.9098 5.9098 5.9182 5.9182 6.0842 6.0842 6.3099 6.3099 6.4691 6.4691 6.5018 6.5018 6.9918 6.9918 7.1819 7.1819 11.6160 11.6160 11.6219 11.6219 15.3188 15.3188 15.4044 15.4044 k = 0.5000 0.5860 0.0356 ( 2620 PWs) bands (ev): -6.6010 -6.6010 -6.6005 -6.6005 3.0818 3.0818 3.0889 3.0889 3.8848 3.8848 3.8994 3.8994 4.9424 4.9424 4.9800 4.9800 5.3019 5.3019 5.3555 5.3555 5.9064 5.9064 5.9139 5.9139 6.0732 6.0732 6.2971 6.2971 6.4607 6.4607 6.4966 6.4966 6.9733 6.9733 7.1577 7.1577 11.5522 11.5522 11.5576 11.5576 15.3447 15.3447 15.4241 15.4241 k = 0.5000 0.5840 0.0235 ( 2628 PWs) bands (ev): -6.6030 -6.6030 -6.6025 -6.6025 3.0807 3.0807 3.0872 3.0872 3.9241 3.9241 3.9393 3.9393 4.9560 4.9560 4.9926 4.9926 5.2983 5.2983 5.3496 5.3496 5.9032 5.9032 5.9093 5.9093 6.0643 6.0643 6.2832 6.2832 6.4537 6.4537 6.4916 6.4916 6.9561 6.9561 7.1329 7.1329 11.4924 11.4924 11.4972 11.4972 15.3710 15.3710 15.4439 15.4439 k = 0.5000 0.5819 0.0115 ( 2628 PWs) bands (ev): -6.6048 -6.6048 -6.6043 -6.6043 3.0796 3.0796 3.0855 3.0855 3.9631 3.9631 3.9787 3.9787 4.9664 4.9664 5.0003 5.0003 5.2981 5.2981 5.3451 5.3451 5.9001 5.9001 5.9045 5.9045 6.0578 6.0578 6.2683 6.2683 6.4481 6.4481 6.4869 6.4869 6.9404 6.9404 7.1076 7.1076 11.4369 11.4369 11.4412 11.4412 15.3971 15.3971 15.4634 15.4634 k = 0.5000 0.5798-0.0005 ( 2626 PWs) bands (ev): -6.6064 -6.6064 -6.6060 -6.6060 3.0786 3.0786 3.0839 3.0839 4.0010 4.0010 4.0168 4.0168 4.9734 4.9734 5.0031 5.0031 5.3011 5.3011 5.3423 5.3423 5.8971 5.8971 5.8996 5.8996 6.0539 6.0539 6.2524 6.2524 6.4437 6.4437 6.4823 6.4823 6.9266 6.9266 7.0822 7.0822 11.3862 11.3862 11.3901 11.3901 15.4224 15.4224 15.4820 15.4820 k = 0.5000 0.5777-0.0126 ( 2626 PWs) bands (ev): -6.6079 -6.6079 -6.6076 -6.6076 3.0777 3.0777 3.0824 3.0824 4.0375 4.0375 4.0529 4.0529 4.9769 4.9769 5.0015 5.0015 5.3068 5.3068 5.3411 5.3411 5.8944 5.8944 5.8948 5.8948 6.0527 6.0527 6.2358 6.2358 6.4405 6.4405 6.4778 6.4778 6.9151 6.9151 7.0571 7.0571 11.3408 11.3408 11.3442 11.3442 15.4466 15.4466 15.4992 15.4992 k = 0.5000 0.5757-0.0246 ( 2626 PWs) bands (ev): -6.6093 -6.6093 -6.6089 -6.6089 3.0769 3.0769 3.0810 3.0810 4.0717 4.0717 4.0865 4.0865 4.9773 4.9773 4.9964 4.9964 5.3144 5.3144 5.3415 5.3415 5.8904 5.8904 5.8918 5.8918 6.0541 6.0541 6.2185 6.2185 6.4386 6.4386 6.4733 6.4733 6.9062 6.9062 7.0325 7.0325 11.3008 11.3008 11.3038 11.3038 15.4691 15.4691 15.5146 15.5146 k = 0.5000 0.5736-0.0366 ( 2616 PWs) bands (ev): -6.6104 -6.6104 -6.6101 -6.6101 3.0763 3.0763 3.0798 3.0798 4.1030 4.1030 4.1166 4.1166 4.9753 4.9753 4.9892 4.9892 5.3228 5.3228 5.3430 5.3430 5.8868 5.8868 5.8894 5.8894 6.0582 6.0582 6.2007 6.2007 6.4378 6.4378 6.4689 6.4689 6.9002 6.9002 7.0088 7.0088 11.2666 11.2666 11.2691 11.2691 15.4895 15.4895 15.5278 15.5278 k = 0.5000 0.5715-0.0487 ( 2612 PWs) bands (ev): -6.6113 -6.6113 -6.6111 -6.6111 3.0759 3.0759 3.0786 3.0786 4.1306 4.1306 4.1425 4.1425 4.9716 4.9716 4.9811 4.9811 5.3309 5.3309 5.3452 5.3452 5.8839 5.8839 5.8872 5.8872 6.0648 6.0648 6.1826 6.1826 6.4381 6.4381 6.4646 6.4646 6.8973 6.8973 6.9866 6.9866 11.2384 11.2384 11.2405 11.2405 15.5075 15.5075 15.5383 15.5383 k = 0.5000 0.5695-0.0607 ( 2612 PWs) bands (ev): -6.6121 -6.6121 -6.6119 -6.6119 3.0756 3.0756 3.0777 3.0777 4.1537 4.1537 4.1632 4.1632 4.9674 4.9674 4.9733 4.9733 5.3381 5.3381 5.3475 5.3475 5.8819 5.8819 5.8851 5.8851 6.0737 6.0737 6.1644 6.1644 6.4394 6.4394 6.4602 6.4602 6.8976 6.8976 6.9660 6.9660 11.2164 11.2164 11.2179 11.2179 15.5227 15.5227 15.5459 15.5459 k = 0.5000 0.5674-0.0727 ( 2608 PWs) bands (ev): -6.6126 -6.6126 -6.6125 -6.6125 3.0755 3.0755 3.0769 3.0769 4.1714 4.1714 4.1782 4.1782 4.9635 4.9635 4.9668 4.9668 5.3438 5.3438 5.3493 5.3493 5.8808 5.8808 5.8834 5.8834 6.0849 6.0849 6.1465 6.1465 6.4416 6.4416 6.4559 6.4559 6.9013 6.9013 6.9475 6.9475 11.2006 11.2006 11.2017 11.2017 15.5349 15.5349 15.5504 15.5504 k = 0.5000 0.5653-0.0848 ( 2606 PWs) bands (ev): -6.6129 -6.6129 -6.6129 -6.6129 3.0756 3.0756 3.0763 3.0763 4.1832 4.1832 4.1866 4.1866 4.9610 4.9610 4.9624 4.9624 5.3477 5.3477 5.3502 5.3502 5.8806 5.8806 5.8820 5.8820 6.0981 6.0981 6.1292 6.1292 6.4445 6.4445 6.4518 6.4518 6.9082 6.9082 6.9316 6.9316 11.1913 11.1913 11.1918 11.1918 15.5438 15.5438 15.5516 15.5516 k = 0.5000 0.5633-0.0968 ( 2612 PWs) bands (ev): -6.6130 -6.6130 -6.6130 -6.6130 3.0758 3.0758 3.0758 3.0758 4.1883 4.1883 4.1883 4.1883 4.9605 4.9605 4.9605 4.9605 5.3498 5.3498 5.3498 5.3498 5.8810 5.8810 5.8810 5.8810 6.1129 6.1129 6.1129 6.1129 6.4479 6.4479 6.4479 6.4479 6.9184 6.9184 6.9184 6.9184 11.1883 11.1883 11.1883 11.1883 15.5494 15.5494 15.5494 15.5494 k = 0.5000 0.5633-0.0968 ( 2612 PWs) bands (ev): -6.6130 -6.6130 -6.6130 -6.6130 3.0758 3.0758 3.0758 3.0758 4.1883 4.1883 4.1883 4.1883 4.9605 4.9605 4.9605 4.9605 5.3498 5.3498 5.3498 5.3498 5.8810 5.8810 5.8810 5.8810 6.1129 6.1129 6.1129 6.1129 6.4479 6.4479 6.4479 6.4479 6.9184 6.9184 6.9184 6.9184 11.1883 11.1883 11.1883 11.1883 15.5494 15.5494 15.5494 15.5494 k = 0.4875 0.5633-0.0968 ( 2604 PWs) bands (ev): -6.6162 -6.6162 -6.6100 -6.6100 3.0715 3.0715 3.0789 3.0789 4.1683 4.1683 4.2091 4.2091 4.9455 4.9455 4.9677 4.9677 5.3320 5.3320 5.3675 5.3675 5.8679 5.8679 5.8959 5.8959 6.1072 6.1072 6.1209 6.1209 6.4381 6.4381 6.4628 6.4628 6.8867 6.8867 6.9522 6.9522 11.1894 11.1894 11.1915 11.1915 15.5218 15.5218 15.5773 15.5773 k = 0.4750 0.5633-0.0968 ( 2608 PWs) bands (ev): -6.6194 -6.6194 -6.6070 -6.6070 3.0659 3.0659 3.0806 3.0806 4.1491 4.1491 4.2307 4.2307 4.9233 4.9233 4.9666 4.9666 5.3151 5.3151 5.3840 5.3840 5.8570 5.8570 5.9119 5.9119 6.1039 6.1039 6.1308 6.1308 6.4332 6.4332 6.4826 6.4826 6.8574 6.8574 6.9881 6.9881 11.1949 11.1949 11.1990 11.1990 15.4945 15.4945 15.6050 15.6050 k = 0.4625 0.5633-0.0968 ( 2610 PWs) bands (ev): -6.6227 -6.6227 -6.6041 -6.6041 3.0592 3.0592 3.0809 3.0809 4.1307 4.1307 4.2529 4.2529 4.8948 4.8948 4.9572 4.9572 5.2999 5.2999 5.3987 5.3987 5.8483 5.8483 5.9282 5.9282 6.1037 6.1037 6.1428 6.1428 6.4328 6.4328 6.5072 6.5072 6.8307 6.8307 7.0261 7.0261 11.2049 11.2049 11.2106 11.2106 15.4678 15.4678 15.6321 15.6321 k = 0.4500 0.5633-0.0968 ( 2606 PWs) bands (ev): -6.6260 -6.6260 -6.6013 -6.6013 3.0515 3.0515 3.0799 3.0799 4.1130 4.1130 4.2755 4.2755 4.8610 4.8610 4.9399 4.9399 5.2868 5.2868 5.4107 5.4107 5.8421 5.8421 5.9438 5.9438 6.1069 6.1069 6.1568 6.1568 6.4365 6.4365 6.5358 6.5358 6.8072 6.8072 7.0658 7.0658 11.2194 11.2194 11.2264 11.2264 15.4420 15.4420 15.6584 15.6584 k = 0.4375 0.5633-0.0968 ( 2602 PWs) bands (ev): -6.6294 -6.6294 -6.5986 -6.5986 3.0429 3.0429 3.0776 3.0776 4.0959 4.0959 4.2982 4.2982 4.8229 4.8229 4.9157 4.9157 5.2758 5.2758 5.4199 5.4199 5.8381 5.8381 5.9576 5.9576 6.1141 6.1141 6.1730 6.1730 6.4438 6.4438 6.5674 6.5674 6.7877 6.7877 7.1073 7.1073 11.2380 11.2380 11.2465 11.2465 15.4172 15.4172 15.6834 15.6834 k = 0.4250 0.5633-0.0968 ( 2602 PWs) bands (ev): -6.6329 -6.6329 -6.5961 -6.5961 3.0334 3.0334 3.0740 3.0740 4.0792 4.0792 4.3205 4.3205 4.7818 4.7818 4.8859 4.8859 5.2666 5.2666 5.4260 5.4260 5.8361 5.8361 5.9689 5.9689 6.1254 6.1254 6.1913 6.1913 6.4540 6.4540 6.5993 6.5993 6.7743 6.7743 7.1504 7.1504 11.2602 11.2602 11.2715 11.2715 15.3935 15.3935 15.7063 15.7063 k = 0.4125 0.5633-0.0968 ( 2604 PWs) bands (ev): -6.6364 -6.6364 -6.5936 -6.5936 3.0233 3.0233 3.0692 3.0692 4.0629 4.0629 4.3415 4.3415 4.7389 4.7389 4.8517 4.8517 5.2589 5.2589 5.4292 5.4292 5.8358 5.8358 5.9778 5.9778 6.1406 6.1406 6.2117 6.2117 6.4664 6.4664 6.6273 6.6273 6.7715 6.7715 7.1949 7.1949 11.2854 11.2854 11.3019 11.3019 15.3710 15.3710 15.7265 15.7265 k = 0.4000 0.5633-0.0968 ( 2606 PWs) bands (ev): -6.6400 -6.6400 -6.5912 -6.5912 3.0126 3.0126 3.0633 3.0633 4.0468 4.0468 4.3600 4.3600 4.6960 4.6960 4.8145 4.8145 5.2524 5.2524 5.4296 5.4296 5.8371 5.8371 5.9846 5.9846 6.1590 6.1590 6.2339 6.2339 6.4802 6.4802 6.6451 6.6451 6.7853 6.7853 7.2406 7.2406 11.3132 11.3132 11.3378 11.3378 15.3499 15.3499 15.7432 15.7432 k = 0.3875 0.5633-0.0968 ( 2612 PWs) bands (ev): -6.6435 -6.6435 -6.5890 -6.5890 3.0016 3.0016 3.0565 3.0565 4.0307 4.0307 4.3736 4.3736 4.6553 4.6553 4.7756 4.7756 5.2469 5.2469 5.4276 5.4276 5.8393 5.8393 5.9902 5.9902 6.1797 6.1797 6.2573 6.2573 6.4944 6.4944 6.6516 6.6516 6.8171 6.8171 7.2872 7.2872 11.3435 11.3435 11.3795 11.3795 15.3302 15.3302 15.7554 15.7554 k = 0.3750 0.5633-0.0968 ( 2612 PWs) bands (ev): -6.6471 -6.6471 -6.5868 -6.5868 2.9902 2.9902 3.0488 3.0488 4.0146 4.0146 4.3788 4.3788 4.6198 4.6198 4.7368 4.7368 5.2423 5.2423 5.4237 5.4237 5.8424 5.8424 5.9953 5.9953 6.2022 6.2022 6.2816 6.2816 6.5075 6.5075 6.6530 6.6530 6.8614 6.8614 7.3346 7.3346 11.3759 11.3759 11.4269 11.4269 15.3119 15.3119 15.7619 15.7619 k = 0.3625 0.5633-0.0968 ( 2612 PWs) bands (ev): -6.6507 -6.6507 -6.5848 -6.5848 2.9787 2.9787 3.0403 3.0403 3.9982 3.9982 4.3713 4.3713 4.5920 4.5920 4.7011 4.7011 5.2383 5.2383 5.4180 5.4180 5.8458 5.8458 6.0004 6.0004 6.2260 6.2260 6.3063 6.3063 6.5179 6.5179 6.6556 6.6556 6.9130 6.9130 7.3826 7.3826 11.4103 11.4103 11.4800 11.4800 15.2950 15.2950 15.7615 15.7615 k = 0.3500 0.5633-0.0968 ( 2614 PWs) bands (ev): -6.6543 -6.6543 -6.5829 -6.5829 2.9671 2.9671 3.0313 3.0313 3.9817 3.9817 4.3490 4.3490 4.5690 4.5690 4.6739 4.6739 5.2352 5.2352 5.4112 5.4112 5.8493 5.8493 6.0059 6.0059 6.2507 6.2507 6.3310 6.3310 6.5241 6.5241 6.6630 6.6630 6.9692 6.9692 7.4307 7.4307 11.4463 11.4463 11.5389 11.5389 15.2794 15.2794 15.7527 15.7527 k = 0.3375 0.5633-0.0968 ( 2614 PWs) bands (ev): -6.6579 -6.6579 -6.5811 -6.5811 2.9556 2.9556 3.0218 3.0218 3.9648 3.9648 4.3145 4.3145 4.5423 4.5423 4.6619 4.6619 5.2327 5.2327 5.4035 5.4035 5.8527 5.8527 6.0121 6.0121 6.2760 6.2760 6.3551 6.3551 6.5257 6.5257 6.6765 6.6765 7.0285 7.0285 7.4789 7.4789 11.4836 11.4836 11.6035 11.6035 15.2646 15.2646 15.7344 15.7344 k = 0.3250 0.5633-0.0968 ( 2616 PWs) bands (ev): -6.6614 -6.6614 -6.5794 -6.5794 2.9442 2.9442 3.0119 3.0119 3.9476 3.9476 4.2721 4.2721 4.5078 4.5078 4.6652 4.6652 5.2309 5.2309 5.3953 5.3953 5.8557 5.8557 6.0190 6.0190 6.3016 6.3016 6.3786 6.3786 6.5240 6.5240 6.6955 6.6955 7.0901 7.0901 7.5269 7.5269 11.5220 11.5220 11.6740 11.6740 15.2503 15.2503 15.7055 15.7055 k = 0.3125 0.5633-0.0968 ( 2616 PWs) bands (ev): -6.6650 -6.6650 -6.5778 -6.5778 2.9330 2.9330 3.0018 3.0018 3.9301 3.9301 4.2253 4.2253 4.4683 4.4683 4.6780 4.6780 5.2297 5.2297 5.3871 5.3871 5.8584 5.8584 6.0265 6.0265 6.3271 6.3271 6.4009 6.4009 6.5207 6.5207 6.7186 6.7186 7.1535 7.1535 7.5745 7.5745 11.5611 11.5611 11.7501 11.7501 15.2355 15.2355 15.6655 15.6655 k = 0.3000 0.5633-0.0968 ( 2614 PWs) bands (ev): -6.6684 -6.6684 -6.5763 -6.5763 2.9221 2.9221 2.9915 2.9915 3.9123 3.9123 4.1765 4.1765 4.4266 4.4266 4.6953 4.6953 5.2291 5.2291 5.3792 5.3792 5.8606 5.8606 6.0345 6.0345 6.3523 6.3523 6.4216 6.4216 6.5176 6.5176 6.7447 6.7447 7.2183 7.2183 7.6215 7.6215 11.6005 11.6005 11.8318 11.8318 15.2190 15.2190 15.6142 15.6142 k = 0.2875 0.5633-0.0968 ( 2620 PWs) bands (ev): -6.6719 -6.6719 -6.5749 -6.5749 2.9116 2.9116 2.9811 2.9811 3.8943 3.8943 4.1268 4.1268 4.3841 4.3841 4.7145 4.7145 5.2291 5.2291 5.3719 5.3719 5.8625 5.8625 6.0427 6.0427 6.3765 6.3765 6.4398 6.4398 6.5167 6.5167 6.7728 6.7728 7.2841 7.2841 7.6677 7.6677 11.6400 11.6400 11.9189 11.9189 15.1992 15.1992 15.5523 15.5523 k = 0.2750 0.5633-0.0968 ( 2622 PWs) bands (ev): -6.6753 -6.6753 -6.5736 -6.5736 2.9015 2.9015 2.9708 2.9708 3.8761 3.8761 4.0773 4.0773 4.3417 4.3417 4.7340 4.7340 5.2296 5.2296 5.3657 5.3657 5.8640 5.8640 6.0510 6.0510 6.3987 6.3987 6.4546 6.4546 6.5203 6.5203 6.8025 6.8025 7.3505 7.3505 7.7131 7.7131 11.6791 11.6791 12.0114 12.0114 15.1735 15.1735 15.4809 15.4809 k = 0.2625 0.5633-0.0968 ( 2622 PWs) bands (ev): -6.6786 -6.6786 -6.5724 -6.5724 2.8918 2.8918 2.9607 2.9607 3.8579 3.8579 4.0283 4.0283 4.2998 4.2998 4.7529 4.7529 5.2307 5.2307 5.3608 5.3608 5.8653 5.8653 6.0591 6.0591 6.4172 6.4172 6.4662 6.4662 6.5301 6.5301 6.8332 6.8332 7.4175 7.4175 7.7575 7.7575 11.7176 11.7176 12.1089 12.1089 15.1393 15.1393 15.4017 15.4017 k = 0.2500 0.5633-0.0968 ( 2620 PWs) bands (ev): -6.6818 -6.6818 -6.5713 -6.5713 2.8826 2.8826 2.9506 2.9506 3.8397 3.8397 3.9804 3.9804 4.2589 4.2589 4.7704 4.7704 5.2321 5.2321 5.3577 5.3577 5.8662 5.8662 6.0667 6.0667 6.4294 6.4294 6.4781 6.4781 6.5453 6.5453 6.8648 6.8648 7.4847 7.4847 7.8008 7.8008 11.7552 11.7552 12.2112 12.2112 15.0937 15.0937 15.3163 15.3163 k = 0.2375 0.5633-0.0968 ( 2622 PWs) bands (ev): -6.6849 -6.6849 -6.5703 -6.5703 2.8740 2.8740 2.9409 2.9409 3.8215 3.8215 3.9339 3.9339 4.2189 4.2189 4.7862 4.7862 5.2339 5.2339 5.3566 5.3566 5.8669 5.8669 6.0736 6.0736 6.4348 6.4348 6.4927 6.4927 6.5637 6.5637 6.8968 6.8968 7.5517 7.5517 7.8429 7.8429 11.7915 11.7915 12.3181 12.3181 15.0353 15.0353 15.2268 15.2268 k = 0.2250 0.5633-0.0968 ( 2618 PWs) bands (ev): -6.6880 -6.6880 -6.5693 -6.5693 2.8659 2.8659 2.9314 2.9314 3.8035 3.8035 3.8892 3.8892 4.1802 4.1802 4.7998 4.7998 5.2358 5.2358 5.3577 5.3577 5.8674 5.8674 6.0796 6.0796 6.4360 6.4360 6.5089 6.5089 6.5841 6.5841 6.9291 6.9291 7.6185 7.6185 7.8839 7.8839 11.8263 11.8263 12.4289 12.4289 14.9640 14.9640 15.1350 15.1350 k = 0.2125 0.5633-0.0968 ( 2620 PWs) bands (ev): -6.6909 -6.6909 -6.5685 -6.5685 2.8584 2.8584 2.9223 2.9223 3.7854 3.7854 3.8466 3.8466 4.1428 4.1428 4.8110 4.8110 5.2378 5.2378 5.3613 5.3613 5.8677 5.8677 6.0847 6.0847 6.4354 6.4354 6.5251 6.5251 6.6053 6.6053 6.9614 6.9614 7.6847 7.6847 7.9237 7.9237 11.8594 11.8594 12.5434 12.5434 14.8817 14.8817 15.0427 15.0427 k = 0.2000 0.5633-0.0968 ( 2622 PWs) bands (ev): -6.6937 -6.6937 -6.5677 -6.5677 2.8514 2.8514 2.9135 2.9135 3.7665 3.7665 3.8072 3.8072 4.1068 4.1068 4.8198 4.8198 5.2398 5.2398 5.3673 5.3673 5.8677 5.8677 6.0887 6.0887 6.4343 6.4343 6.5405 6.5405 6.6270 6.6270 6.9936 6.9936 7.7501 7.7501 7.9622 7.9622 11.8906 11.8906 12.6609 12.6609 14.7913 14.7913 14.9514 14.9514 k = 0.1875 0.5633-0.0968 ( 2626 PWs) bands (ev): -6.6964 -6.6964 -6.5670 -6.5670 2.8450 2.8450 2.9052 2.9052 3.7442 3.7442 3.7740 3.7740 4.0723 4.0723 4.8264 4.8264 5.2417 5.2417 5.3757 5.3757 5.8675 5.8675 6.0916 6.0916 6.4333 6.4333 6.5547 6.5547 6.6486 6.6486 7.0253 7.0253 7.8142 7.8142 7.9995 7.9995 11.9197 11.9197 12.7805 12.7805 14.6960 14.6960 14.8628 14.8628 k = 0.1750 0.5633-0.0968 ( 2626 PWs) bands (ev): -6.6990 -6.6990 -6.5664 -6.5664 2.8392 2.8392 2.8973 2.8973 3.7151 3.7151 3.7505 3.7505 4.0394 4.0394 4.8307 4.8307 5.2436 5.2436 5.3863 5.3863 5.8671 5.8671 6.0934 6.0934 6.4326 6.4326 6.5677 6.5677 6.6698 6.6698 7.0564 7.0564 7.8768 7.8768 8.0355 8.0355 11.9466 11.9466 12.9014 12.9014 14.5984 14.5984 14.7785 14.7785 k = 0.1625 0.5633-0.0968 ( 2630 PWs) bands (ev): -6.7014 -6.7014 -6.5658 -6.5658 2.8340 2.8340 2.8898 2.8898 3.6825 3.6825 3.7336 3.7336 4.0081 4.0081 4.8331 4.8331 5.2452 5.2452 5.3986 5.3986 5.8664 5.8664 6.0941 6.0941 6.4325 6.4325 6.5795 6.5795 6.6904 6.6904 7.0866 7.0866 7.9375 7.9375 8.0701 8.0701 11.9714 11.9714 13.0221 13.0221 14.5008 14.5008 14.7006 14.7006 k = 0.1500 0.5633-0.0968 ( 2630 PWs) bands (ev): -6.7037 -6.7037 -6.5653 -6.5653 2.8293 2.8293 2.8829 2.8829 3.6505 3.6505 3.7195 3.7195 3.9785 3.9785 4.8339 4.8339 5.2468 5.2468 5.4125 5.4125 5.8655 5.8655 6.0939 6.0939 6.4328 6.4328 6.5902 6.5902 6.7099 6.7099 7.1156 7.1156 7.9959 7.9959 8.1034 8.1034 11.9938 11.9938 13.1408 13.1408 14.4049 14.4049 14.6314 14.6314 k = 0.1375 0.5633-0.0968 ( 2628 PWs) bands (ev): -6.7058 -6.7058 -6.5649 -6.5649 2.8251 2.8251 2.8764 2.8764 3.6201 3.6201 3.7072 3.7072 3.9506 3.9506 4.8334 4.8334 5.2483 5.2483 5.4273 5.4273 5.8644 5.8644 6.0928 6.0928 6.4335 6.4335 6.5999 6.5999 6.7284 6.7284 7.1433 7.1433 8.0514 8.0514 8.1355 8.1355 12.0140 12.0140 13.2550 13.2550 14.3122 14.3122 14.5740 14.5740 k = 0.1250 0.5633-0.0968 ( 2632 PWs) bands (ev): -6.7078 -6.7078 -6.5645 -6.5645 2.8214 2.8214 2.8704 2.8704 3.5919 3.5919 3.6964 3.6964 3.9246 3.9246 4.8318 4.8318 5.2496 5.2496 5.4428 5.4428 5.8629 5.8629 6.0910 6.0910 6.4346 6.4346 6.6085 6.6085 6.7456 6.7456 7.1694 7.1694 8.1032 8.1032 8.1666 8.1666 12.0319 12.0319 13.3610 13.3610 14.2238 14.2238 14.5325 14.5325 k = 0.1125 0.5633-0.0968 ( 2634 PWs) bands (ev): -6.7096 -6.7096 -6.5641 -6.5641 2.8182 2.8182 2.8650 2.8650 3.5660 3.5660 3.6870 3.6870 3.9004 3.9004 4.8296 4.8296 5.2508 5.2508 5.4584 5.4584 5.8613 5.8613 6.0887 6.0887 6.4359 6.4359 6.6161 6.6161 6.7615 6.7615 7.1936 7.1936 8.1501 8.1501 8.1974 8.1974 12.0477 12.0477 13.4543 13.4543 14.1409 14.1409 14.5116 14.5116 k = 0.1000 0.5633-0.0968 ( 2638 PWs) bands (ev): -6.7112 -6.7112 -6.5638 -6.5638 2.8155 2.8155 2.8601 2.8601 3.5426 3.5426 3.6789 3.6789 3.8783 3.8783 4.8268 4.8268 5.2519 5.2519 5.4739 5.4739 5.8594 5.8594 6.0860 6.0860 6.4374 6.4374 6.6228 6.6228 6.7758 6.7758 7.2158 7.2158 8.1902 8.1902 8.2292 8.2292 12.0614 12.0614 13.5302 13.5302 14.0641 14.0641 14.5165 14.5165 k = 0.0875 0.5633-0.0968 ( 2634 PWs) bands (ev): -6.7126 -6.7126 -6.5636 -6.5636 2.8132 2.8132 2.8557 2.8557 3.5218 3.5218 3.6722 3.6722 3.8582 3.8582 4.8240 4.8240 5.2530 5.2530 5.4887 5.4887 5.8573 5.8573 6.0831 6.0831 6.4389 6.4389 6.6287 6.6287 6.7887 6.7887 7.2358 7.2358 8.2220 8.2220 8.2628 8.2628 12.0732 12.0732 13.5850 13.5850 13.9944 13.9944 14.5508 14.5508 k = 0.0750 0.5633-0.0968 ( 2640 PWs) bands (ev): -6.7139 -6.7139 -6.5634 -6.5634 2.8113 2.8113 2.8519 2.8519 3.5036 3.5036 3.6667 3.6667 3.8403 3.8403 4.8211 4.8211 5.2538 5.2538 5.5026 5.5026 5.8552 5.8552 6.0803 6.0803 6.4404 6.4404 6.6337 6.6337 6.7999 6.7999 7.2534 7.2534 8.2468 8.2468 8.2962 8.2962 12.0831 12.0831 13.6189 13.6189 13.9324 13.9324 14.6144 14.6144 k = 0.0625 0.5633-0.0968 ( 2642 PWs) bands (ev): -6.7150 -6.7150 -6.5632 -6.5632 2.8097 2.8097 2.8487 2.8487 3.4881 3.4881 3.6624 3.6624 3.8247 3.8247 4.8183 4.8183 5.2546 5.2546 5.5151 5.5151 5.8531 5.8531 6.0775 6.0775 6.4418 6.4418 6.6379 6.6379 6.8095 6.8095 7.2686 7.2686 8.2668 8.2668 8.3268 8.3268 12.0912 12.0912 13.6356 13.6356 13.8787 13.8787 14.7035 14.7035 k = 0.0500 0.5633-0.0968 ( 2640 PWs) bands (ev): -6.7158 -6.7158 -6.5630 -6.5630 2.8085 2.8085 2.8460 2.8460 3.4753 3.4753 3.6592 3.6592 3.8116 3.8116 4.8159 4.8159 5.2553 5.2553 5.5259 5.5259 5.8510 5.8510 6.0751 6.0751 6.4431 6.4431 6.6413 6.6413 6.8174 6.8174 7.2811 7.2811 8.2829 8.2829 8.3531 8.3531 12.0977 12.0977 13.6410 13.6410 13.8339 13.8339 14.8118 14.8118 k = 0.0375 0.5633-0.0968 ( 2636 PWs) bands (ev): -6.7165 -6.7165 -6.5629 -6.5629 2.8076 2.8076 2.8439 2.8439 3.4654 3.4654 3.6569 3.6569 3.8012 3.8012 4.8139 4.8139 5.2558 5.2558 5.5348 5.5348 5.8492 5.8492 6.0731 6.0731 6.4442 6.4442 6.6439 6.6439 6.8236 6.8236 7.2910 7.2910 8.2954 8.2954 8.3741 8.3741 12.1026 12.1026 13.6401 13.6401 13.7984 13.7984 14.9330 14.9330 k = 0.0250 0.5633-0.0968 ( 2628 PWs) bands (ev): -6.7170 -6.7170 -6.5628 -6.5628 2.8070 2.8070 2.8425 2.8425 3.4583 3.4583 3.6554 3.6554 3.7935 3.7935 4.8125 4.8125 5.2562 5.2562 5.5413 5.5413 5.8478 5.8478 6.0715 6.0715 6.4450 6.4450 6.6458 6.6458 6.8281 6.8281 7.2981 7.2981 8.3044 8.3044 8.3894 8.3894 12.1061 12.1061 13.6371 13.6371 13.7727 13.7727 15.0608 15.0608 k = 0.0125 0.5633-0.0968 ( 2628 PWs) bands (ev): -6.7173 -6.7173 -6.5628 -6.5628 2.8066 2.8066 2.8416 2.8416 3.4540 3.4540 3.6546 3.6546 3.7889 3.7889 4.8116 4.8116 5.2564 5.2564 5.5453 5.5453 5.8469 5.8469 6.0706 6.0706 6.4454 6.4454 6.6469 6.6469 6.8307 6.8307 7.3023 7.3023 8.3098 8.3098 8.3987 8.3987 12.1081 12.1081 13.6344 13.6344 13.7571 13.7571 15.1838 15.1838 k = 0.0000 0.5633-0.0968 ( 2626 PWs) bands (ev): -6.7174 -6.7174 -6.5628 -6.5628 2.8065 2.8065 2.8413 2.8413 3.4525 3.4525 3.6543 3.6543 3.7873 3.7873 4.8113 4.8113 5.2565 5.2565 5.5467 5.5467 5.8466 5.8466 6.0703 6.0703 6.4456 6.4456 6.6473 6.6473 6.8316 6.8316 7.3037 7.3037 8.3116 8.3116 8.4018 8.4018 12.1088 12.1088 13.6333 13.6333 13.7518 13.7518 15.2532 15.2532 k = 0.0000 0.5633-0.0968 ( 2626 PWs) bands (ev): -6.7174 -6.7174 -6.5628 -6.5628 2.8065 2.8065 2.8413 2.8413 3.4525 3.4525 3.6543 3.6543 3.7873 3.7873 4.8113 4.8113 5.2565 5.2565 5.5467 5.5467 5.8466 5.8466 6.0703 6.0703 6.4456 6.4456 6.6473 6.6473 6.8316 6.8316 7.3037 7.3037 8.3116 8.3116 8.4018 8.4018 12.1088 12.1088 13.6333 13.6333 13.7518 13.7518 15.2532 15.2532 k = 0.0000 0.5653-0.0848 ( 2628 PWs) bands (ev): -6.7171 -6.7171 -6.5628 -6.5628 2.7919 2.7919 2.8534 2.8534 3.4525 3.4525 3.6567 3.6567 3.7869 3.7869 4.8061 4.8061 5.2554 5.2554 5.5464 5.5464 5.8479 5.8479 6.0704 6.0704 6.4448 6.4448 6.6450 6.6450 6.8397 6.8397 7.3074 7.3074 8.3117 8.3117 8.4017 8.4017 12.1047 12.1047 13.6360 13.6360 13.7502 13.7502 15.2560 15.2560 k = 0.0000 0.5674-0.0727 ( 2627 PWs) bands (ev): -6.7163 -6.7163 -6.5630 -6.5630 2.7656 2.7656 2.8725 2.8725 3.4524 3.4524 3.6637 3.6637 3.7855 3.7855 4.7908 4.7908 5.2526 5.2526 5.5458 5.5458 5.8514 5.8514 6.0707 6.0707 6.4425 6.4425 6.6396 6.6396 6.8623 6.8623 7.3182 7.3182 8.3122 8.3122 8.4015 8.4015 12.0927 12.0927 13.6437 13.6437 13.7455 13.7455 15.2646 15.2646 k = 0.0000 0.5695-0.0607 ( 2626 PWs) bands (ev): -6.7149 -6.7149 -6.5634 -6.5634 2.7359 2.7359 2.8905 2.8905 3.4523 3.4523 3.6750 3.6750 3.7833 3.7833 4.7652 4.7652 5.2489 5.2489 5.5455 5.5455 5.8562 5.8562 6.0713 6.0713 6.4391 6.4391 6.6328 6.6328 6.8963 6.8963 7.3363 7.3363 8.3130 8.3130 8.4011 8.4011 12.0729 12.0729 13.6555 13.6555 13.7388 13.7388 15.2786 15.2786 k = 0.0000 0.5715-0.0487 ( 2624 PWs) bands (ev): -6.7130 -6.7130 -6.5638 -6.5638 2.7044 2.7044 2.9063 2.9063 3.4521 3.4521 3.6899 3.6899 3.7805 3.7805 4.7300 4.7300 5.2456 5.2456 5.5461 5.5461 5.8612 5.8612 6.0724 6.0724 6.4351 6.4351 6.6261 6.6261 6.9383 6.9383 7.3618 7.3618 8.3140 8.3140 8.4006 8.4006 12.0459 12.0459 13.6683 13.6683 13.7332 13.7332 15.2975 15.2975 k = 0.0000 0.5736-0.0366 ( 2624 PWs) bands (ev): -6.7105 -6.7105 -6.5645 -6.5645 2.6718 2.6718 2.9197 2.9197 3.4517 3.4517 3.7074 3.7074 3.7773 3.7773 4.6859 4.6859 5.2435 5.2435 5.5479 5.5479 5.8656 5.8656 6.0741 6.0741 6.4310 6.4310 6.6201 6.6201 6.9857 6.9857 7.3947 7.3947 8.3152 8.3152 8.4000 8.4000 12.0123 12.0123 13.6740 13.6740 13.7366 13.7366 15.3204 15.3204 k = 0.0000 0.5757-0.0246 ( 2624 PWs) bands (ev): -6.7075 -6.7075 -6.5652 -6.5652 2.6384 2.6384 2.9308 2.9308 3.4513 3.4513 3.7256 3.7256 3.7749 3.7749 4.6342 4.6342 5.2434 5.2434 5.5512 5.5512 5.8689 5.8689 6.0765 6.0765 6.4270 6.4270 6.6148 6.6148 7.0362 7.0362 7.4350 7.4350 8.3165 8.3165 8.3994 8.3994 11.9730 11.9730 13.6662 13.6662 13.7555 13.7555 15.3439 15.3439 k = 0.0000 0.5777-0.0126 ( 2620 PWs) bands (ev): -6.7039 -6.7039 -6.5662 -6.5662 2.6049 2.6049 2.9398 2.9398 3.4508 3.4508 3.7399 3.7399 3.7770 3.7770 4.5765 4.5765 5.2456 5.2456 5.5561 5.5561 5.8710 5.8710 6.0796 6.0796 6.4234 6.4234 6.6102 6.6102 7.0881 7.0881 7.4824 7.4824 8.3178 8.3178 8.3989 8.3989 11.9286 11.9286 13.6497 13.6497 13.7851 13.7851 15.3477 15.3477 k = 0.0000 0.5798-0.0005 ( 2621 PWs) bands (ev): -6.6999 -6.6999 -6.5673 -6.5673 2.5715 2.5715 2.9468 2.9468 3.4503 3.4503 3.7437 3.7437 3.7894 3.7894 4.5145 4.5145 5.2502 5.2502 5.5624 5.5624 5.8718 5.8718 6.0835 6.0835 6.4202 6.4202 6.6060 6.6060 7.1399 7.1399 7.5365 7.5365 8.3190 8.3190 8.3984 8.3984 11.8800 11.8800 13.6291 13.6291 13.8209 13.8209 15.3226 15.3226 k = 0.0000 0.5819 0.0115 ( 2621 PWs) bands (ev): -6.6954 -6.6954 -6.5686 -6.5686 2.5388 2.5388 2.9521 2.9521 3.4497 3.4497 3.7398 3.7398 3.8080 3.8080 4.4501 4.4501 5.2572 5.2572 5.5703 5.5703 5.8719 5.8719 6.0879 6.0879 6.4175 6.4175 6.6021 6.6021 7.1909 7.1909 7.5964 7.5964 8.3199 8.3199 8.3982 8.3982 11.8279 11.8279 13.6062 13.6062 13.8610 13.8610 15.2901 15.2901 k = 0.0000 0.5840 0.0235 ( 2623 PWs) bands (ev): -6.6905 -6.6905 -6.5701 -6.5701 2.5069 2.5069 2.9557 2.9557 3.4491 3.4491 3.7329 3.7329 3.8271 3.8271 4.3853 4.3853 5.2664 5.2664 5.5795 5.5795 5.8715 5.8715 6.0928 6.0928 6.4151 6.4151 6.5984 6.5984 7.2405 7.2405 7.6608 7.6608 8.3205 8.3205 8.3983 8.3983 11.7733 11.7733 13.5817 13.5817 13.9046 13.9046 15.2555 15.2555 k = 0.0000 0.5860 0.0356 ( 2621 PWs) bands (ev): -6.6852 -6.6852 -6.5718 -6.5718 2.4763 2.4763 2.9578 2.9578 3.4485 3.4485 3.7246 3.7246 3.8433 3.8433 4.3222 4.3222 5.2778 5.2778 5.5900 5.5900 5.8712 5.8712 6.0980 6.0980 6.4131 6.4131 6.5947 6.5947 7.2888 7.2888 7.7285 7.7285 8.3207 8.3207 8.3988 8.3988 11.7169 11.7169 13.5564 13.5564 13.9512 13.9512 15.2202 15.2202 k = 0.0000 0.5881 0.0476 ( 2618 PWs) bands (ev): -6.6794 -6.6794 -6.5738 -6.5738 2.4472 2.4472 2.9584 2.9584 3.4480 3.4480 3.7154 3.7154 3.8541 3.8541 4.2637 4.2637 5.2909 5.2909 5.6016 5.6016 5.8712 5.8712 6.1034 6.1034 6.4115 6.4115 6.5910 6.5910 7.3358 7.3358 7.7980 7.7980 8.3202 8.3202 8.3997 8.3997 11.6595 11.6595 13.5304 13.5304 14.0002 14.0002 15.1849 15.1849 k = 0.0000 0.5902 0.0596 ( 2616 PWs) bands (ev): -6.6733 -6.6733 -6.5760 -6.5760 2.4197 2.4197 2.9576 2.9576 3.4475 3.4475 3.7056 3.7056 3.8564 3.8564 4.2132 4.2132 5.3058 5.3058 5.6145 5.6145 5.8719 5.8719 6.1089 6.1089 6.4100 6.4100 6.5872 6.5872 7.3817 7.3817 7.8678 7.8678 8.3192 8.3192 8.4010 8.4010 11.6017 11.6017 13.5043 13.5043 14.0513 14.0513 15.1504 15.1504 k = 0.0000 0.5922 0.0717 ( 2618 PWs) bands (ev): -6.6668 -6.6668 -6.5784 -6.5784 2.3942 2.3942 2.9553 2.9553 3.4470 3.4470 3.6953 3.6953 3.8470 3.8470 4.1740 4.1740 5.3221 5.3221 5.6284 5.6284 5.8734 5.8734 6.1143 6.1143 6.4088 6.4088 6.5832 6.5832 7.4266 7.4266 7.9365 7.9365 8.3175 8.3175 8.4026 8.4026 11.5444 11.5444 13.4780 13.4780 14.1040 14.1040 15.1172 15.1172 k = 0.0000 0.5943 0.0837 ( 2616 PWs) bands (ev): -6.6601 -6.6601 -6.5811 -6.5811 2.3709 2.3709 2.9515 2.9515 3.4466 3.4466 3.6847 3.6847 3.8243 3.8243 4.1485 4.1485 5.3397 5.3397 5.6434 5.6434 5.8759 5.8759 6.1197 6.1197 6.4078 6.4078 6.5790 6.5790 7.4707 7.4707 8.0029 8.0029 8.3152 8.3152 8.4046 8.4046 11.4883 11.4883 13.4520 13.4520 14.1578 14.1578 15.0857 15.0857 k = 0.0000 0.5964 0.0957 ( 2616 PWs) bands (ev): -6.6531 -6.6531 -6.5841 -6.5841 2.3498 2.3498 2.9461 2.9461 3.4462 3.4462 3.6738 3.6738 3.7901 3.7901 4.1354 4.1354 5.3582 5.3582 5.6594 5.6594 5.8794 5.8794 6.1249 6.1249 6.4069 6.4069 6.5744 6.5744 7.5141 7.5141 8.0659 8.0659 8.3125 8.3125 8.4067 8.4067 11.4341 11.4341 13.4262 13.4262 14.2124 14.2124 15.0565 15.0565 k = 0.0000 0.5984 0.1078 ( 2618 PWs) bands (ev): -6.6459 -6.6459 -6.5873 -6.5873 2.3311 2.3311 2.9390 2.9390 3.4458 3.4458 3.6625 3.6625 3.7486 3.7486 4.1312 4.1312 5.3775 5.3775 5.6763 5.6763 5.8837 5.8837 6.1298 6.1298 6.4062 6.4062 6.5696 6.5696 7.5568 7.5568 8.1244 8.1244 8.3093 8.3093 8.4090 8.4090 11.3823 11.3823 13.4008 13.4008 14.2670 14.2670 15.0299 15.0299 k = 0.0000 0.6005 0.1198 ( 2619 PWs) bands (ev): -6.6387 -6.6387 -6.5907 -6.5907 2.3150 2.3150 2.9300 2.9300 3.4452 3.4452 3.6501 3.6501 3.7051 3.7051 4.1323 4.1323 5.3971 5.3971 5.6942 5.6942 5.8890 5.8890 6.1346 6.1346 6.4056 6.4056 6.5644 6.5644 7.5989 7.5989 8.1773 8.1773 8.3061 8.3061 8.4111 8.4111 11.3338 11.3338 13.3758 13.3758 14.3211 14.3211 15.0063 15.0063 k = 0.0000 0.6026 0.1318 ( 2619 PWs) bands (ev): -6.6314 -6.6314 -6.5943 -6.5943 2.3016 2.3016 2.9189 2.9189 3.4444 3.4444 3.6327 3.6327 3.6668 3.6668 4.1361 4.1361 5.4169 5.4169 5.7128 5.7128 5.8949 5.8949 6.1391 6.1391 6.4052 6.4052 6.5589 6.5589 7.6404 7.6404 8.2232 8.2232 8.3034 8.3034 8.4131 8.4131 11.2890 11.2890 13.3514 13.3514 14.3738 14.3738 14.9860 14.9860 k = 0.0000 0.6046 0.1439 ( 2615 PWs) bands (ev): -6.6244 -6.6244 -6.5978 -6.5978 2.2909 2.2909 2.9057 2.9057 3.4431 3.4431 3.6015 3.6015 3.6448 3.6448 4.1411 4.1411 5.4364 5.4364 5.7321 5.7321 5.9013 5.9013 6.1435 6.1435 6.4050 6.4050 6.5531 6.5531 7.6813 7.6813 8.2591 8.2591 8.3039 8.3039 8.4149 8.4149 11.2484 11.2484 13.3275 13.3275 14.4241 14.4241 14.9693 14.9693 k = 0.0000 0.6067 0.1559 ( 2619 PWs) bands (ev): -6.6186 -6.6186 -6.6004 -6.6004 2.2830 2.2830 2.8903 2.8903 3.4410 3.4410 3.5646 3.5646 3.6330 3.6330 4.1465 4.1465 5.4553 5.4553 5.7520 5.7520 5.9079 5.9079 6.1476 6.1476 6.4050 6.4050 6.5468 6.5468 7.7214 7.7214 8.2759 8.2759 8.3159 8.3159 8.4164 8.4164 11.2127 11.2127 13.3042 13.3042 14.4711 14.4711 14.9566 14.9566 k = 0.0000 0.6088 0.1679 ( 2619 PWs) bands (ev): -6.6164 -6.6164 -6.5997 -6.5997 2.2779 2.2779 2.8726 2.8726 3.4375 3.4375 3.5305 3.5305 3.6245 3.6245 4.1518 4.1518 5.4734 5.4734 5.7722 5.7722 5.9146 5.9146 6.1515 6.1515 6.4052 6.4052 6.5402 6.5402 7.7608 7.7608 8.2768 8.2768 8.3362 8.3362 8.4175 8.4175 11.1820 11.1820 13.2813 13.2813 14.5135 14.5135 14.9480 14.9480 k = 0.0000 0.6108 0.1800 ( 2619 PWs) bands (ev): -6.6188 -6.6188 -6.5946 -6.5946 2.2756 2.2756 2.8528 2.8528 3.4315 3.4315 3.5021 3.5021 3.6178 3.6178 4.1569 4.1569 5.4904 5.4904 5.7924 5.7924 5.9211 5.9211 6.1552 6.1552 6.4056 6.4056 6.5333 6.5333 7.7993 7.7993 8.2731 8.2731 8.3529 8.3529 8.4183 8.4183 11.1568 11.1568 13.2589 13.2589 14.5501 14.5501 14.9435 14.9435 k = 0.0000 0.6129 0.1920 ( 2620 PWs) bands (ev): -6.6234 -6.6234 -6.5878 -6.5878 2.2762 2.2762 2.8313 2.8313 3.4220 3.4220 3.4812 3.4812 3.6127 3.6127 4.1618 4.1618 5.5061 5.5061 5.8124 5.8124 5.9271 5.9271 6.1589 6.1589 6.4063 6.4063 6.5260 6.5260 7.8368 7.8368 8.2682 8.2682 8.3632 8.3632 8.4186 8.4186 11.1372 11.1372 13.2370 13.2370 14.5798 14.5798 14.9430 14.9430 k = 0.5000 0.5137 0.3856 ( 2616 PWs) bands (ev): -6.5760 -6.5760 -6.5756 -6.5756 3.0731 3.0731 3.0735 3.0735 3.5153 3.5153 3.5295 3.5295 4.6548 4.6548 4.6619 4.6619 5.4191 5.4191 5.4466 5.4466 5.9426 5.9426 5.9598 5.9598 6.2519 6.2519 6.3767 6.3767 6.6016 6.6016 6.6303 6.6303 7.2084 7.2084 7.3597 7.3597 12.4184 12.4184 12.4319 12.4319 15.2784 15.2784 15.4226 15.4226 k = 0.5000 0.5011 0.3856 ( 2616 PWs) bands (ev): -6.5777 -6.5777 -6.5773 -6.5773 3.0661 3.0661 3.0699 3.0699 3.5074 3.5074 3.5260 3.5260 4.6434 4.6434 4.6514 4.6514 5.4194 5.4194 5.4532 5.4532 5.9373 5.9373 5.9616 5.9616 6.2407 6.2407 6.3710 6.3710 6.6180 6.6180 6.6459 6.6459 7.2369 7.2369 7.3911 7.3911 12.4501 12.4501 12.4650 12.4650 15.2283 15.2283 15.3747 15.3747 k = 0.5000 0.4886 0.3856 ( 2616 PWs) bands (ev): -6.5799 -6.5799 -6.5794 -6.5794 3.0565 3.0565 3.0635 3.0635 3.5024 3.5024 3.5253 3.5253 4.6292 4.6292 4.6380 4.6380 5.4197 5.4197 5.4599 5.4599 5.9318 5.9318 5.9622 5.9622 6.2318 6.2318 6.3645 6.3645 6.6364 6.6364 6.6644 6.6644 7.2688 7.2688 7.4251 7.4251 12.4839 12.4839 12.5001 12.5001 15.1774 15.1774 15.3256 15.3256 k = 0.5000 0.4761 0.3856 ( 2610 PWs) bands (ev): -6.5825 -6.5825 -6.5820 -6.5820 3.0443 3.0443 3.0542 3.0542 3.5006 3.5006 3.5276 3.5276 4.6127 4.6127 4.6221 4.6221 5.4200 5.4200 5.4669 5.4669 5.9261 5.9261 5.9614 5.9614 6.2257 6.2257 6.3578 6.3578 6.6568 6.6568 6.6856 6.6856 7.3039 7.3039 7.4613 7.4613 12.5194 12.5194 12.5372 12.5372 15.1259 15.1259 15.2756 15.2756 k = 0.5000 0.4635 0.3856 ( 2610 PWs) bands (ev): -6.5855 -6.5855 -6.5850 -6.5850 3.0295 3.0295 3.0419 3.0419 3.5020 3.5020 3.5326 3.5326 4.5942 4.5942 4.6041 4.6041 5.4204 5.4204 5.4740 5.4740 5.9202 5.9202 5.9591 5.9591 6.2221 6.2221 6.3511 6.3511 6.6793 6.6793 6.7091 6.7091 7.3415 7.3415 7.4993 7.4993 12.5564 12.5564 12.5758 12.5758 15.0741 15.0741 15.2248 15.2248 k = 0.5000 0.4510 0.3856 ( 2616 PWs) bands (ev): -6.5890 -6.5890 -6.5885 -6.5885 3.0122 3.0122 3.0266 3.0266 3.5062 3.5062 3.5401 3.5401 4.5741 4.5741 4.5842 4.5842 5.4211 5.4211 5.4813 5.4813 5.9141 5.9141 5.9552 5.9552 6.2209 6.2209 6.3447 6.3447 6.7037 6.7037 6.7345 6.7345 7.3814 7.3814 7.5388 7.5388 12.5947 12.5947 12.6158 12.6158 15.0223 15.0223 15.1738 15.1738 k = 0.5000 0.4385 0.3856 ( 2618 PWs) bands (ev): -6.5928 -6.5928 -6.5923 -6.5923 2.9927 2.9927 3.0087 3.0087 3.5132 3.5132 3.5499 3.5499 4.5528 4.5528 4.5630 4.5630 5.4221 5.4221 5.4889 5.4889 5.9080 5.9080 5.9500 5.9500 6.2220 6.2220 6.3388 6.3388 6.7300 6.7300 6.7618 6.7618 7.4230 7.4230 7.5794 7.5794 12.6340 12.6340 12.6569 12.6569 14.9709 14.9709 15.1230 15.1230 k = 0.5000 0.4260 0.3856 ( 2616 PWs) bands (ev): -6.5970 -6.5970 -6.5965 -6.5965 2.9712 2.9712 2.9882 2.9882 3.5225 3.5225 3.5616 3.5616 4.5307 4.5307 4.5407 4.5407 5.4235 5.4235 5.4966 5.4966 5.9017 5.9017 5.9438 5.9438 6.2250 6.2250 6.3335 6.3335 6.7583 6.7583 6.7908 6.7908 7.4661 7.4661 7.6209 7.6209 12.6737 12.6737 12.6984 12.6984 14.9206 14.9206 15.0729 15.0729 k = 0.5000 0.4134 0.3856 ( 2612 PWs) bands (ev): -6.6015 -6.6015 -6.6010 -6.6010 2.9479 2.9479 2.9656 2.9656 3.5338 3.5338 3.5748 3.5748 4.5082 4.5082 4.5178 4.5178 5.4254 5.4254 5.5044 5.5044 5.8955 5.8955 5.9366 5.9366 6.2296 6.2296 6.3288 6.3288 6.7885 6.7885 6.8214 6.8214 7.5103 7.5103 7.6630 7.6630 12.7134 12.7134 12.7400 12.7400 14.8718 14.8718 15.0242 15.0242 k = 0.5000 0.4009 0.3856 ( 2620 PWs) bands (ev): -6.6064 -6.6064 -6.6058 -6.6058 2.9230 2.9230 2.9411 2.9411 3.5466 3.5466 3.5894 3.5894 4.4856 4.4856 4.4945 4.4945 5.4278 5.4278 5.5123 5.5123 5.8892 5.8892 5.9288 5.9288 6.2354 6.2354 6.3248 6.3248 6.8206 6.8206 6.8535 6.8535 7.5552 7.5552 7.7053 7.7053 12.7525 12.7525 12.7810 12.7810 14.8254 14.8254 14.9776 14.9776 k = 0.5000 0.3884 0.3856 ( 2622 PWs) bands (ev): -6.6115 -6.6115 -6.6110 -6.6110 2.8968 2.8968 2.9150 2.9150 3.5607 3.5607 3.6049 3.6049 4.4632 4.4632 4.4712 4.4712 5.4308 5.4308 5.5203 5.5203 5.8831 5.8831 5.9205 5.9205 6.2422 6.2422 6.3216 6.3216 6.8544 6.8544 6.8870 6.8870 7.6006 7.6006 7.7476 7.7476 12.7902 12.7902 12.8205 12.8205 14.7821 14.7821 14.9340 14.9340 k = 0.5000 0.3758 0.3856 ( 2622 PWs) bands (ev): -6.6169 -6.6169 -6.6164 -6.6164 2.8694 2.8694 2.8875 2.8875 3.5755 3.5755 3.6210 3.6210 4.4413 4.4413 4.4482 4.4482 5.4344 5.4344 5.5283 5.5283 5.8772 5.8772 5.9120 5.9120 6.2497 6.2497 6.3190 6.3190 6.8900 6.8900 6.9220 6.9220 7.6460 7.6460 7.7897 7.7897 12.8257 12.8257 12.8578 12.8578 14.7430 14.7430 14.8944 14.8944 k = 0.5000 0.3633 0.3856 ( 2620 PWs) bands (ev): -6.6225 -6.6225 -6.6220 -6.6220 2.8412 2.8412 2.8590 2.8590 3.5909 3.5909 3.6374 3.6374 4.4202 4.4202 4.4258 4.4258 5.4385 5.4385 5.5363 5.5363 5.8715 5.8715 5.9034 5.9034 6.2577 6.2577 6.3172 6.3172 6.9273 6.9273 6.9584 6.9584 7.6914 7.6914 7.8314 7.8314 12.8581 12.8581 12.8918 12.8918 14.7092 14.7092 14.8598 14.8598 k = 0.5000 0.3508 0.3856 ( 2618 PWs) bands (ev): -6.6284 -6.6284 -6.6278 -6.6278 2.8122 2.8122 2.8296 2.8296 3.6064 3.6064 3.6538 3.6538 4.4000 4.4000 4.4043 4.4043 5.4434 5.4434 5.5442 5.5442 5.8661 5.8661 5.8947 5.8947 6.2661 6.2661 6.3161 6.3161 6.9662 6.9662 6.9962 6.9962 7.7364 7.7364 7.8725 7.8725 12.8862 12.8862 12.9213 12.9213 14.6819 14.6819 14.8313 14.8313 k = 0.5000 0.3383 0.3856 ( 2620 PWs) bands (ev): -6.6343 -6.6343 -6.6338 -6.6338 2.7826 2.7826 2.7995 2.7995 3.6219 3.6219 3.6700 3.6700 4.3811 4.3811 4.3838 4.3838 5.4488 5.4488 5.5520 5.5520 5.8610 5.8610 5.8861 5.8861 6.2748 6.2748 6.3157 6.3157 7.0068 7.0068 7.0353 7.0353 7.7808 7.7808 7.9128 7.9128 12.9091 12.9091 12.9451 12.9451 14.6623 14.6623 14.8102 14.8102 k = 0.5000 0.3257 0.3856 ( 2618 PWs) bands (ev): -6.6405 -6.6405 -6.6400 -6.6400 2.7526 2.7526 2.7689 2.7689 3.6369 3.6369 3.6857 3.6857 4.3636 4.3636 4.3647 4.3647 5.4548 5.4548 5.5597 5.5597 5.8562 5.8562 5.8776 5.8776 6.2836 6.2836 6.3160 6.3160 7.0489 7.0489 7.0758 7.0758 7.8245 7.8245 7.9521 7.9521 12.9258 12.9258 12.9621 12.9621 14.6517 14.6517 14.7975 14.7975 k = 0.5000 0.3132 0.3856 ( 2620 PWs) bands (ev): -6.6467 -6.6467 -6.6462 -6.6462 2.7224 2.7224 2.7381 2.7381 3.6514 3.6514 3.7005 3.7005 4.3471 4.3471 4.3475 4.3475 5.4614 5.4614 5.5671 5.5671 5.8517 5.8517 5.8693 5.8693 6.2926 6.2926 6.3169 6.3169 7.0926 7.0926 7.1176 7.1176 7.8671 7.8671 7.9902 7.9902 12.9352 12.9352 12.9713 12.9713 14.6511 14.6511 14.7941 14.7941 k = 0.5000 0.3007 0.3856 ( 2624 PWs) bands (ev): -6.6530 -6.6530 -6.6525 -6.6525 2.6921 2.6921 2.7071 2.7071 3.6651 3.6651 3.7144 3.7144 4.3311 4.3311 4.3331 4.3331 5.4686 5.4686 5.5742 5.5742 5.8476 5.8476 5.8611 5.8611 6.3015 6.3015 6.3184 6.3184 7.1377 7.1377 7.1608 7.1608 7.9087 7.9087 8.0271 8.0271 12.9367 12.9367 12.9719 12.9719 14.6613 14.6613 14.8009 14.8009 k = 0.5000 0.2881 0.3856 ( 2622 PWs) bands (ev): -6.6593 -6.6593 -6.6589 -6.6589 2.6619 2.6619 2.6761 2.6761 3.6778 3.6778 3.7271 3.7271 4.3170 4.3170 4.3205 4.3205 5.4764 5.4764 5.5811 5.5811 5.8439 5.8439 5.8532 5.8532 6.3103 6.3103 6.3204 6.3204 7.1842 7.1842 7.2053 7.2053 7.9490 7.9490 8.0626 8.0626 12.9299 12.9299 12.9636 12.9636 14.6826 14.6826 14.8181 14.8181 k = 0.5000 0.2756 0.3856 ( 2626 PWs) bands (ev): -6.6657 -6.6657 -6.6652 -6.6652 2.6318 2.6318 2.6454 2.6454 3.6893 3.6893 3.7384 3.7384 4.3047 4.3047 4.3096 4.3096 5.4847 5.4847 5.5876 5.5876 5.8406 5.8406 5.8456 5.8456 6.3190 6.3190 6.3230 6.3230 7.2321 7.2321 7.2511 7.2511 7.9878 7.9878 8.0967 8.0967 12.9147 12.9147 12.9465 12.9465 14.7149 14.7149 14.8460 14.8460 k = 0.5000 0.2631 0.3856 ( 2630 PWs) bands (ev): -6.6720 -6.6720 -6.6716 -6.6716 2.6022 2.6022 2.6149 2.6149 3.6996 3.6996 3.7483 3.7483 4.2943 4.2943 4.3005 4.3005 5.4934 5.4934 5.5937 5.5937 5.8376 5.8376 5.8382 5.8382 6.3261 6.3261 6.3275 6.3275 7.2812 7.2812 7.2981 7.2981 8.0252 8.0252 8.1291 8.1291 12.8914 12.8914 12.9210 12.9210 14.7578 14.7578 14.8841 14.8841 k = 0.5000 0.2506 0.3856 ( 2628 PWs) bands (ev): -6.6783 -6.6783 -6.6778 -6.6778 2.5729 2.5729 2.5850 2.5850 3.7087 3.7087 3.7565 3.7565 4.2860 4.2860 4.2931 4.2931 5.5025 5.5025 5.5995 5.5995 5.8312 5.8312 5.8350 5.8350 6.3296 6.3296 6.3358 6.3358 7.3315 7.3315 7.3464 7.3464 8.0610 8.0610 8.1599 8.1599 12.8607 12.8607 12.8877 12.8877 14.8105 14.8105 14.9317 14.9317 k = 0.5000 0.2380 0.3856 ( 2626 PWs) bands (ev): -6.6845 -6.6845 -6.6840 -6.6840 2.5444 2.5444 2.5557 2.5557 3.7164 3.7164 3.7631 3.7631 4.2795 4.2795 4.2874 4.2874 5.5120 5.5120 5.6048 5.6048 5.8245 5.8245 5.8328 5.8328 6.3334 6.3334 6.3438 6.3438 7.3829 7.3829 7.3957 7.3957 8.0952 8.0952 8.1890 8.1890 12.8233 12.8233 12.8478 12.8478 14.8720 14.8720 14.9881 14.9881 k = 0.5000 0.2255 0.3856 ( 2632 PWs) bands (ev): -6.6905 -6.6905 -6.6901 -6.6901 2.5165 2.5165 2.5271 2.5271 3.7227 3.7227 3.7681 3.7681 4.2749 4.2749 4.2833 4.2833 5.5216 5.5216 5.6097 5.6097 5.8183 5.8183 5.8309 5.8309 6.3376 6.3376 6.3514 6.3514 7.4351 7.4351 7.4459 7.4459 8.1275 8.1275 8.2163 8.2163 12.7801 12.7801 12.8022 12.8022 14.9411 14.9411 15.0522 15.0522 k = 0.5000 0.2130 0.3856 ( 2632 PWs) bands (ev): -6.6964 -6.6964 -6.6960 -6.6960 2.4895 2.4895 2.4993 2.4993 3.7279 3.7279 3.7715 3.7715 4.2719 4.2719 4.2806 4.2806 5.5314 5.5314 5.6141 5.6141 5.8125 5.8125 5.8294 5.8294 6.3420 6.3420 6.3587 6.3587 7.4880 7.4880 7.4969 7.4969 8.1581 8.1581 8.2417 8.2417 12.7322 12.7322 12.7519 12.7519 15.0168 15.0168 15.1228 15.1228 k = 0.5000 0.2004 0.3856 ( 2634 PWs) bands (ev): -6.7022 -6.7022 -6.7018 -6.7018 2.4634 2.4634 2.4726 2.4726 3.7319 3.7319 3.7736 3.7736 4.2704 4.2704 4.2792 4.2792 5.5413 5.5413 5.6181 5.6181 5.8072 5.8072 5.8281 5.8281 6.3466 6.3466 6.3656 6.3656 7.5414 7.5414 7.5485 7.5485 8.1867 8.1867 8.2652 8.2652 12.6804 12.6804 12.6981 12.6981 15.0979 15.0979 15.1989 15.1989 k = 0.5000 0.1879 0.3856 ( 2638 PWs) bands (ev): -6.7077 -6.7077 -6.7073 -6.7073 2.4384 2.4384 2.4469 2.4469 3.7349 3.7349 3.7744 3.7744 4.2702 4.2702 4.2789 4.2789 5.5511 5.5511 5.6216 5.6216 5.8024 5.8024 5.8271 5.8271 6.3513 6.3513 6.3720 6.3720 7.5950 7.5950 7.6005 7.6005 8.2134 8.2134 8.2868 8.2868 12.6259 12.6259 12.6417 12.6417 15.1831 15.1831 15.2791 15.2791 k = 0.5000 0.1754 0.3856 ( 2634 PWs) bands (ev): -6.7130 -6.7130 -6.7126 -6.7126 2.4146 2.4146 2.4224 2.4224 3.7370 3.7370 3.7742 3.7742 4.2712 4.2712 4.2796 4.2796 5.5608 5.5608 5.6247 5.6247 5.7982 5.7982 5.8262 5.8262 6.3561 6.3561 6.3780 6.3780 7.6487 7.6487 7.6527 7.6527 8.2382 8.2382 8.3065 8.3065 12.5695 12.5695 12.5836 12.5836 15.2714 15.2714 15.3623 15.3623 k = 0.5000 0.1629 0.3856 ( 2632 PWs) bands (ev): -6.7180 -6.7180 -6.7177 -6.7177 2.3920 2.3920 2.3992 2.3992 3.7383 3.7383 3.7730 3.7730 4.2730 4.2730 4.2809 4.2809 5.5702 5.5702 5.6274 5.6274 5.7947 5.7947 5.8256 5.8256 6.3610 6.3610 6.3834 6.3834 7.7021 7.7021 7.7046 7.7046 8.2610 8.2610 8.3241 8.3241 12.5122 12.5122 12.5248 12.5248 15.3616 15.3616 15.4472 15.4472 k = 0.5000 0.1503 0.3856 ( 2628 PWs) bands (ev): -6.7228 -6.7228 -6.7225 -6.7225 2.3708 2.3708 2.3774 2.3774 3.7390 3.7390 3.7711 3.7711 4.2754 4.2754 4.2829 4.2829 5.5792 5.5792 5.6296 5.6296 5.7918 5.7918 5.8250 5.8250 6.3658 6.3658 6.3884 6.3884 7.7548 7.7548 7.7561 7.7561 8.2817 8.2817 8.3397 8.3397 12.4548 12.4548 12.4660 12.4660 15.4525 15.4525 15.5324 15.5324 k = 0.5000 0.1378 0.3856 ( 2624 PWs) bands (ev): -6.7273 -6.7273 -6.7270 -6.7270 2.3510 2.3510 2.3570 2.3570 3.7393 3.7393 3.7688 3.7688 4.2783 4.2783 4.2852 4.2852 5.5877 5.5877 5.6315 5.6315 5.7896 5.7896 5.8244 5.8244 6.3705 6.3705 6.3928 6.3928 7.8064 7.8064 7.8068 7.8068 8.3003 8.3003 8.3532 8.3532 12.3981 12.3981 12.4082 12.4082 15.5429 15.5429 15.6167 15.6167 k = 0.5000 0.1253 0.3856 ( 2622 PWs) bands (ev): -6.7314 -6.7314 -6.7312 -6.7312 2.3327 2.3327 2.3381 2.3381 3.7392 3.7392 3.7660 3.7660 4.2815 4.2815 4.2878 4.2878 5.5955 5.5955 5.6331 5.6331 5.7881 5.7881 5.8238 5.8238 6.3751 6.3751 6.3968 6.3968 7.8561 7.8561 7.8565 7.8565 8.3167 8.3167 8.3647 8.3647 12.3430 12.3430 12.3520 12.3520 15.6313 15.6313 15.6984 15.6984 k = 0.5000 0.1128 0.3856 ( 2620 PWs) bands (ev): -6.7352 -6.7352 -6.7350 -6.7350 2.3160 2.3160 2.3208 2.3208 3.7389 3.7389 3.7629 3.7629 4.2848 4.2848 4.2905 4.2905 5.6027 5.6027 5.6343 5.6343 5.7874 5.7874 5.8231 5.8231 6.3795 6.3795 6.4001 6.4001 7.9037 7.9037 7.9048 7.9048 8.3310 8.3310 8.3740 8.3740 12.2902 12.2902 12.2982 12.2982 15.7163 15.7163 15.7759 15.7759 k = 0.5000 0.1002 0.3856 ( 2626 PWs) bands (ev): -6.7387 -6.7387 -6.7385 -6.7385 2.3009 2.3009 2.3051 2.3051 3.7384 3.7384 3.7598 3.7598 4.2881 4.2881 4.2931 4.2931 5.6091 5.6091 5.6352 5.6352 5.7875 5.7875 5.8222 5.8222 6.3837 6.3837 6.4029 6.4029 7.9491 7.9491 7.9506 7.9506 8.3432 8.3432 8.3813 8.3813 12.2406 12.2406 12.2476 12.2476 15.7961 15.7961 15.8476 15.8476 k = 0.5000 0.0877 0.3856 ( 2630 PWs) bands (ev): -6.7418 -6.7418 -6.7416 -6.7416 2.2875 2.2875 2.2912 2.2912 3.7380 3.7380 3.7566 3.7566 4.2912 4.2912 4.2956 4.2956 5.6147 5.6147 5.6359 5.6359 5.7882 5.7882 5.8211 5.8211 6.3877 6.3877 6.4052 6.4052 7.9918 7.9918 7.9935 7.9935 8.3532 8.3532 8.3864 8.3864 12.1947 12.1947 12.2009 12.2009 15.8690 15.8690 15.9117 15.9117 k = 0.5000 0.0752 0.3856 ( 2630 PWs) bands (ev): -6.7445 -6.7445 -6.7443 -6.7443 2.2758 2.2758 2.2789 2.2789 3.7376 3.7376 3.7536 3.7536 4.2942 4.2942 4.2979 4.2979 5.6195 5.6195 5.6364 5.6364 5.7896 5.7896 5.8197 5.8197 6.3914 6.3914 6.4069 6.4069 8.0312 8.0312 8.0329 8.0329 8.3611 8.3611 8.3896 8.3896 12.1534 12.1534 12.1587 12.1587 15.9331 15.9331 15.9669 15.9669 k = 0.5000 0.0626 0.3856 ( 2624 PWs) bands (ev): -6.7468 -6.7468 -6.7466 -6.7466 2.2659 2.2659 2.2685 2.2685 3.7374 3.7374 3.7507 3.7507 4.2969 4.2969 4.3000 4.3000 5.6236 5.6236 5.6367 5.6367 5.7916 5.7916 5.8182 5.8182 6.3949 6.3949 6.4082 6.4082 8.0667 8.0667 8.0683 8.0683 8.3671 8.3671 8.3909 8.3909 12.1173 12.1173 12.1217 12.1217 15.9870 15.9870 16.0122 16.0122 k = 0.5000 0.0501 0.3856 ( 2622 PWs) bands (ev): -6.7487 -6.7487 -6.7486 -6.7486 2.2578 2.2578 2.2598 2.2598 3.7374 3.7374 3.7480 3.7480 4.2992 4.2992 4.3017 4.3017 5.6270 5.6270 5.6368 5.6368 5.7941 5.7941 5.8163 5.8163 6.3980 6.3980 6.4089 6.4089 8.0975 8.0975 8.0988 8.0988 8.3715 8.3715 8.3905 8.3905 12.0869 12.0869 12.0904 12.0904 16.0298 16.0298 16.0473 16.0473 k = 0.5000 0.0376 0.3856 ( 2622 PWs) bands (ev): -6.7502 -6.7502 -6.7501 -6.7501 2.2515 2.2515 2.2530 2.2530 3.7376 3.7376 3.7455 3.7455 4.3011 4.3011 4.3029 4.3029 5.6297 5.6297 5.6366 5.6366 5.7968 5.7968 5.8141 5.8141 6.4008 6.4008 6.4091 6.4091 8.1228 8.1228 8.1238 8.1238 8.3745 8.3745 8.3889 8.3889 12.0628 12.0628 12.0654 12.0654 16.0615 16.0615 16.0728 16.0728 k = 0.5000 0.0251 0.3856 ( 2618 PWs) bands (ev): -6.7512 -6.7512 -6.7512 -6.7512 2.2470 2.2470 2.2481 2.2481 3.7381 3.7381 3.7434 3.7434 4.3026 4.3026 4.3038 4.3038 5.6318 5.6318 5.6363 5.6363 5.7998 5.7998 5.8116 5.8116 6.4033 6.4033 6.4089 6.4089 8.1419 8.1419 8.1425 8.1425 8.3767 8.3767 8.3864 8.3864 12.0454 12.0454 12.0472 12.0472 16.0831 16.0831 16.0896 16.0896 k = 0.5000 0.0125 0.3856 ( 2622 PWs) bands (ev): -6.7518 -6.7518 -6.7518 -6.7518 2.2445 2.2445 2.2450 2.2450 3.7389 3.7389 3.7416 3.7416 4.3035 4.3035 4.3042 4.3042 5.6335 5.6335 5.6356 5.6356 5.8029 5.8029 5.8089 5.8089 6.4053 6.4053 6.4081 6.4081 8.1538 8.1538 8.1541 8.1541 8.3787 8.3787 8.3836 8.3836 12.0350 12.0350 12.0359 12.0359 16.0958 16.0958 16.0987 16.0987 k = 0.5000-0.0000 0.3856 ( 2616 PWs) bands (ev): -6.7520 -6.7520 -6.7520 -6.7520 2.2438 2.2438 2.2438 2.2438 3.7401 3.7401 3.7401 3.7401 4.3041 4.3041 4.3041 4.3041 5.6347 5.6347 5.6347 5.6347 5.8059 5.8059 5.8059 5.8059 6.4069 6.4069 6.4069 6.4069 8.1580 8.1580 8.1580 8.1580 8.3809 8.3809 8.3809 8.3809 12.0318 12.0318 12.0318 12.0318 16.1007 16.1007 16.1007 16.1007 k = 0.5000-0.0000 0.3856 ( 2616 PWs) bands (ev): -6.7520 -6.7520 -6.7520 -6.7520 2.2438 2.2438 2.2438 2.2438 3.7401 3.7401 3.7401 3.7401 4.3041 4.3041 4.3041 4.3041 5.6347 5.6347 5.6347 5.6347 5.8059 5.8059 5.8059 5.8059 6.4069 6.4069 6.4069 6.4069 8.1580 8.1580 8.1580 8.1580 8.3809 8.3809 8.3809 8.3809 12.0318 12.0318 12.0318 12.0318 16.1007 16.1007 16.1007 16.1007 k = 0.5000-0.0000 0.3731 ( 2618 PWs) bands (ev): -6.7522 -6.7522 -6.7522 -6.7522 2.2454 2.2454 2.2456 2.2456 3.7384 3.7384 3.7419 3.7419 4.3029 4.3029 4.3058 4.3058 5.6338 5.6338 5.6349 5.6349 5.8061 5.8061 5.8064 5.8064 6.4032 6.4032 6.4093 6.4093 8.1563 8.1563 8.1578 8.1578 8.3755 8.3755 8.3806 8.3806 12.0346 12.0346 12.0348 12.0348 16.0917 16.0917 16.0957 16.0957 k = 0.5000-0.0000 0.3607 ( 2622 PWs) bands (ev): -6.7527 -6.7527 -6.7526 -6.7526 2.2505 2.2505 2.2508 2.2508 3.7367 3.7367 3.7436 3.7436 4.3022 4.3022 4.3078 4.3078 5.6320 5.6320 5.6342 5.6342 5.8069 5.8069 5.8073 5.8073 6.3982 6.3982 6.4103 6.4103 8.1527 8.1527 8.1558 8.1558 8.3643 8.3643 8.3746 8.3746 12.0429 12.0429 12.0434 12.0434 16.0692 16.0692 16.0772 16.0772 k = 0.5000-0.0000 0.3483 ( 2622 PWs) bands (ev): -6.7535 -6.7535 -6.7534 -6.7534 2.2590 2.2590 2.2594 2.2594 3.7352 3.7352 3.7455 3.7455 4.3019 4.3019 4.3103 4.3103 5.6293 5.6293 5.6328 5.6328 5.8083 5.8083 5.8088 5.8088 6.3918 6.3918 6.4101 6.4101 8.1465 8.1465 8.1516 8.1516 8.3480 8.3480 8.3639 8.3639 12.0568 12.0568 12.0574 12.0574 16.0347 16.0347 16.0469 16.0469 k = 0.5000-0.0000 0.3358 ( 2626 PWs) bands (ev): -6.7546 -6.7546 -6.7545 -6.7545 2.2709 2.2709 2.2714 2.2714 3.7338 3.7338 3.7474 3.7474 4.3021 4.3021 4.3131 4.3131 5.6259 5.6259 5.6309 5.6309 5.8101 5.8101 5.8106 5.8106 6.3840 6.3840 6.4085 6.4085 8.1371 8.1371 8.1445 8.1445 8.3275 8.3275 8.3494 8.3494 12.0759 12.0759 12.0766 12.0766 15.9903 15.9903 16.0066 16.0066 k = 0.5000-0.0000 0.3234 ( 2624 PWs) bands (ev): -6.7559 -6.7559 -6.7558 -6.7558 2.2860 2.2860 2.2868 2.2868 3.7325 3.7325 3.7494 3.7494 4.3026 4.3026 4.3162 4.3162 5.6217 5.6217 5.6284 5.6284 5.8125 5.8125 5.8128 5.8128 6.3749 6.3749 6.4058 6.4058 8.1234 8.1234 8.1331 8.1331 8.3046 8.3046 8.3327 8.3327 12.0998 12.0998 12.1005 12.1005 15.9382 15.9382 15.9585 15.9585 k = 0.5000-0.0000 0.3110 ( 2622 PWs) bands (ev): -6.7576 -6.7576 -6.7574 -6.7574 2.3044 2.3044 2.3053 2.3053 3.7315 3.7315 3.7516 3.7516 4.3034 4.3034 4.3195 4.3195 5.6169 5.6169 5.6255 5.6255 5.8152 5.8152 5.8153 5.8153 6.3644 6.3644 6.4017 6.4017 8.1042 8.1042 8.1156 8.1156 8.2819 8.2819 8.3155 8.3155 12.1281 12.1281 12.1288 12.1288 15.8806 15.8806 15.9044 15.9044 k = 0.5000-0.0000 0.2985 ( 2620 PWs) bands (ev): -6.7595 -6.7595 -6.7593 -6.7593 2.3259 2.3259 2.3270 2.3270 3.7307 3.7307 3.7539 3.7539 4.3045 4.3045 4.3229 4.3229 5.6116 5.6116 5.6224 5.6224 5.8179 5.8179 5.8182 5.8182 6.3525 6.3525 6.3965 6.3965 8.0784 8.0784 8.0899 8.0899 8.2618 8.2618 8.2996 8.2996 12.1603 12.1603 12.1609 12.1609 15.8190 15.8190 15.8457 15.8457 k = 0.5000-0.0000 0.2861 ( 2624 PWs) bands (ev): -6.7616 -6.7616 -6.7614 -6.7614 2.3503 2.3503 2.3516 2.3516 3.7302 3.7302 3.7564 3.7564 4.3057 4.3057 4.3264 4.3264 5.6057 5.6057 5.6189 5.6189 5.8205 5.8205 5.8213 5.8213 6.3394 6.3394 6.3902 6.3902 8.0456 8.0456 8.0550 8.0550 8.2460 8.2460 8.2859 8.2859 12.1959 12.1959 12.1963 12.1963 15.7548 15.7548 15.7839 15.7839 k = 0.5000-0.0000 0.2736 ( 2624 PWs) bands (ev): -6.7639 -6.7639 -6.7637 -6.7637 2.3776 2.3776 2.3792 2.3792 3.7302 3.7302 3.7591 3.7591 4.3070 4.3070 4.3297 4.3297 5.5994 5.5994 5.6152 5.6152 5.8231 5.8231 5.8244 5.8244 6.3249 6.3249 6.3827 6.3827 8.0062 8.0062 8.0118 8.0118 8.2344 8.2344 8.2748 8.2748 12.2343 12.2343 12.2344 12.2344 15.6894 15.6894 15.7202 15.7202 k = 0.5000-0.0000 0.2612 ( 2624 PWs) bands (ev): -6.7664 -6.7664 -6.7662 -6.7662 2.4075 2.4075 2.4094 2.4094 3.7306 3.7306 3.7622 3.7622 4.3081 4.3081 4.3327 4.3327 5.5927 5.5927 5.6113 5.6113 5.8257 5.8257 5.8276 5.8276 6.3093 6.3093 6.3742 6.3742 7.9611 7.9611 7.9618 7.9618 8.2262 8.2262 8.2661 8.2661 12.2747 12.2747 12.2750 12.2750 15.6235 15.6235 15.6554 15.6554 k = 0.5000-0.0000 0.2488 ( 2620 PWs) bands (ev): -6.7691 -6.7691 -6.7688 -6.7688 2.4399 2.4399 2.4422 2.4422 3.7316 3.7316 3.7658 3.7658 4.3091 4.3091 4.3355 4.3355 5.5856 5.5856 5.6072 5.6072 5.8282 5.8282 5.8306 5.8306 6.2925 6.2925 6.3647 6.3647 7.9069 7.9069 7.9115 7.9115 8.2203 8.2203 8.2592 8.2592 12.3167 12.3167 12.3173 12.3173 15.5580 15.5580 15.5905 15.5905 k = 0.5000-0.0000 0.2363 ( 2616 PWs) bands (ev): -6.7719 -6.7719 -6.7716 -6.7716 2.4746 2.4746 2.4772 2.4772 3.7331 3.7331 3.7698 3.7698 4.3098 4.3098 4.3378 4.3378 5.5782 5.5782 5.6029 5.6029 5.8306 5.8306 5.8333 5.8333 6.2747 6.2747 6.3543 6.3543 7.8485 7.8485 7.8587 7.8587 8.2159 8.2159 8.2537 8.2537 12.3599 12.3599 12.3609 12.3609 15.4935 15.4935 15.5260 15.5260 k = 0.5000-0.0000 0.2239 ( 2614 PWs) bands (ev): -6.7748 -6.7748 -6.7745 -6.7745 2.5113 2.5113 2.5142 2.5142 3.7355 3.7355 3.7744 3.7744 4.3100 4.3100 4.3394 4.3394 5.5705 5.5705 5.5981 5.5981 5.8328 5.8328 5.8357 5.8357 6.2561 6.2561 6.3431 6.3431 7.7880 7.7880 7.8037 7.8037 8.2125 8.2125 8.2491 8.2491 12.4038 12.4038 12.4053 12.4053 15.4305 15.4305 15.4627 15.4627 k = 0.5000-0.0000 0.2114 ( 2616 PWs) bands (ev): -6.7778 -6.7778 -6.7775 -6.7775 2.5496 2.5496 2.5530 2.5530 3.7386 3.7386 3.7797 3.7797 4.3097 4.3097 4.3404 4.3404 5.5623 5.5623 5.5928 5.5928 5.8348 5.8348 5.8376 5.8376 6.2370 6.2370 6.3312 6.3312 7.7263 7.7263 7.7474 7.7474 8.2097 8.2097 8.2451 8.2451 12.4480 12.4480 12.4498 12.4498 15.3695 15.3695 15.4010 15.4010 k = 0.5000-0.0000 0.1990 ( 2610 PWs) bands (ev): -6.7808 -6.7808 -6.7805 -6.7805 2.5894 2.5894 2.5933 2.5933 3.7426 3.7426 3.7858 3.7858 4.3086 4.3086 4.3405 4.3405 5.5538 5.5538 5.5869 5.5869 5.8366 5.8366 5.8391 5.8391 6.2176 6.2176 6.3188 6.3188 7.6644 7.6644 7.6907 7.6907 8.2075 8.2075 8.2415 8.2415 12.4920 12.4920 12.4942 12.4942 15.3109 15.3109 15.3413 15.3413 k = 0.5000-0.0000 0.1866 ( 2610 PWs) bands (ev): -6.7838 -6.7838 -6.7835 -6.7835 2.6303 2.6303 2.6346 2.6346 3.7477 3.7477 3.7928 3.7928 4.3067 4.3067 4.3396 4.3396 5.5446 5.5446 5.5800 5.5800 5.8382 5.8382 5.8401 5.8401 6.1983 6.1983 6.3061 6.3061 7.6031 7.6031 7.6344 7.6344 8.2055 8.2055 8.2383 8.2383 12.5355 12.5355 12.5381 12.5381 15.2549 15.2549 15.2840 15.2840 k = 0.5000-0.0000 0.1741 ( 2612 PWs) bands (ev): -6.7868 -6.7868 -6.7865 -6.7865 2.6718 2.6718 2.6766 2.6766 3.7540 3.7540 3.8008 3.8008 4.3038 4.3038 4.3376 4.3376 5.5349 5.5349 5.5720 5.5720 5.8395 5.8395 5.8406 5.8406 6.1795 6.1795 6.2931 6.2931 7.5432 7.5432 7.5790 7.5790 8.2038 8.2038 8.2352 8.2352 12.5780 12.5780 12.5809 12.5809 15.2018 15.2018 15.2294 15.2294 k = 0.5000-0.0000 0.1617 ( 2612 PWs) bands (ev): -6.7897 -6.7897 -6.7895 -6.7895 2.7135 2.7135 2.7189 2.7189 3.7616 3.7616 3.8100 3.8100 4.2999 4.2999 4.3344 4.3344 5.5244 5.5244 5.5627 5.5627 5.8405 5.8405 5.8406 5.8406 6.1618 6.1618 6.2801 6.2801 7.4853 7.4853 7.5251 7.5251 8.2024 8.2024 8.2321 8.2321 12.6193 12.6193 12.6225 12.6225 15.1518 15.1518 15.1776 15.1776 k = 0.5000-0.0000 0.1493 ( 2614 PWs) bands (ev): -6.7926 -6.7926 -6.7924 -6.7924 2.7550 2.7550 2.7609 2.7609 3.7706 3.7706 3.8204 3.8204 4.2946 4.2946 4.3298 4.3298 5.5133 5.5133 5.5519 5.5519 5.8400 5.8400 5.8413 5.8413 6.1456 6.1456 6.2672 6.2672 7.4300 7.4300 7.4732 7.4732 8.2011 8.2011 8.2292 8.2292 12.6591 12.6591 12.6624 12.6624 15.1050 15.1050 15.1291 15.1291 k = 0.5000-0.0000 0.1368 ( 2616 PWs) bands (ev): -6.7954 -6.7954 -6.7951 -6.7951 2.7958 2.7958 2.8022 2.8022 3.7813 3.7813 3.8322 3.8322 4.2881 4.2881 4.3238 4.3238 5.5013 5.5013 5.5396 5.5396 5.8390 5.8390 5.8417 5.8417 6.1315 6.1315 6.2546 6.2546 7.3780 7.3780 7.4238 7.4238 8.1999 8.1999 8.2263 8.2263 12.6970 12.6970 12.7004 12.7004 15.0617 15.0617 15.0838 15.0838 k = 0.5000-0.0000 0.1244 ( 2624 PWs) bands (ev): -6.7980 -6.7980 -6.7977 -6.7977 2.8354 2.8354 2.8421 2.8421 3.7937 3.7937 3.8454 3.8454 4.2801 4.2801 4.3163 4.3163 5.4887 5.4887 5.5256 5.5256 5.8376 5.8376 5.8417 5.8417 6.1197 6.1197 6.2423 6.2423 7.3297 7.3297 7.3771 7.3771 8.1990 8.1990 8.2234 8.2234 12.7327 12.7327 12.7362 12.7362 15.0218 15.0218 15.0419 15.0419 k = 0.5000-0.0000 0.1119 ( 2622 PWs) bands (ev): -6.8004 -6.8004 -6.8002 -6.8002 2.8733 2.8733 2.8803 2.8803 3.8079 3.8079 3.8600 3.8600 4.2706 4.2706 4.3071 4.3071 5.4755 5.4755 5.5102 5.5102 5.8362 5.8362 5.8414 5.8414 6.1107 6.1107 6.2304 6.2304 7.2856 7.2856 7.3335 7.3335 8.1982 8.1982 8.2206 8.2206 12.7660 12.7660 12.7694 12.7694 14.9856 14.9856 15.0036 15.0036 k = 0.5000-0.0000 0.0995 ( 2628 PWs) bands (ev): -6.8027 -6.8027 -6.8025 -6.8025 2.9089 2.9089 2.9159 2.9159 3.8240 3.8240 3.8760 3.8760 4.2596 4.2596 4.2963 4.2963 5.4619 5.4619 5.4938 5.4938 5.8346 5.8346 5.8408 5.8408 6.1045 6.1045 6.2190 6.2190 7.2460 7.2460 7.2932 7.2932 8.1976 8.1976 8.2178 8.2178 12.7967 12.7967 12.7999 12.7999 14.9530 14.9530 14.9690 14.9690 k = 0.5000-0.0000 0.0871 ( 2626 PWs) bands (ev): -6.8047 -6.8047 -6.8045 -6.8045 2.9417 2.9417 2.9486 2.9486 3.8418 3.8418 3.8933 3.8933 4.2473 4.2473 4.2838 4.2838 5.4484 5.4484 5.4768 5.4768 5.8331 5.8331 5.8398 5.8398 6.1013 6.1013 6.2080 6.2080 7.2112 7.2112 7.2564 7.2564 8.1971 8.1971 8.2151 8.2151 12.8244 12.8244 12.8275 12.8275 14.9242 14.9242 14.9382 14.9382 k = 0.5000-0.0000 0.0746 ( 2622 PWs) bands (ev): -6.8065 -6.8065 -6.8064 -6.8064 2.9713 2.9713 2.9779 2.9779 3.8614 3.8614 3.9113 3.9113 4.2337 4.2337 4.2698 4.2698 5.4353 5.4353 5.4599 5.4599 5.8319 5.8319 5.8387 5.8387 6.1008 6.1008 6.1973 6.1973 7.1814 7.1814 7.2234 7.2234 8.1969 8.1969 8.2125 8.2125 12.8490 12.8490 12.8518 12.8518 14.8992 14.8992 14.9112 14.9112 k = 0.5000-0.0000 0.0622 ( 2624 PWs) bands (ev): -6.8081 -6.8081 -6.8080 -6.8080 2.9971 2.9971 3.0031 3.0031 3.8822 3.8822 3.9296 3.9296 4.2195 4.2195 4.2545 4.2545 5.4232 5.4232 5.4437 5.4437 5.8308 5.8308 5.8373 5.8373 6.1027 6.1027 6.1868 6.1868 7.1569 7.1569 7.1943 7.1943 8.1969 8.1969 8.2101 8.2101 12.8702 12.8702 12.8726 12.8726 14.8781 14.8781 14.8881 14.8881 k = 0.5000-0.0000 0.0498 ( 2626 PWs) bands (ev): -6.8094 -6.8094 -6.8093 -6.8093 3.0189 3.0189 3.0241 3.0241 3.9037 3.9037 3.9470 3.9470 4.2055 4.2055 4.2382 4.2382 5.4127 5.4127 5.4290 5.4290 5.8301 5.8301 5.8359 5.8359 6.1067 6.1067 6.1765 6.1765 7.1377 7.1377 7.1693 7.1693 8.1971 8.1971 8.2077 8.2077 12.8879 12.8879 12.8899 12.8899 14.8610 14.8610 14.8689 14.8689 k = 0.5000-0.0000 0.0373 ( 2626 PWs) bands (ev): -6.8104 -6.8104 -6.8103 -6.8103 3.0363 3.0363 3.0404 3.0404 3.9250 3.9250 3.9621 3.9621 4.1929 4.1929 4.2216 4.2216 5.4042 5.4042 5.4163 5.4163 5.8298 5.8298 5.8345 5.8345 6.1125 6.1125 6.1663 6.1663 7.1238 7.1238 7.1485 7.1485 8.1976 8.1976 8.2056 8.2056 12.9020 12.9020 12.9035 12.9035 14.8478 14.8478 14.8537 14.8537 k = 0.5000-0.0000 0.0249 ( 2626 PWs) bands (ev): -6.8111 -6.8111 -6.8111 -6.8111 3.0491 3.0491 3.0520 3.0520 3.9449 3.9449 3.9728 3.9728 4.1837 4.1837 4.2057 4.2057 5.3983 5.3983 5.4063 5.4063 5.8299 5.8299 5.8332 5.8332 6.1197 6.1197 6.1563 6.1563 7.1152 7.1152 7.1322 7.1322 8.1983 8.1983 8.2037 8.2037 12.9121 12.9121 12.9132 12.9132 14.8387 14.8387 14.8426 14.8426 k = 0.5000-0.0000 0.0124 ( 2626 PWs) bands (ev): -6.8116 -6.8116 -6.8115 -6.8115 3.0572 3.0572 3.0587 3.0587 3.9616 3.9616 3.9768 3.9768 4.1800 4.1800 4.1922 4.1922 5.3953 5.3953 5.3993 5.3993 5.8303 5.8303 5.8320 5.8320 6.1280 6.1280 6.1465 6.1465 7.1119 7.1119 7.1206 7.1206 8.1993 8.1993 8.2020 8.2020 12.9184 12.9184 12.9189 12.9189 14.8335 14.8335 14.8355 14.8355 k = 0.5000-0.0000-0.0000 ( 2628 PWs) bands (ev): -6.8117 -6.8117 -6.8117 -6.8117 3.0604 3.0604 3.0604 3.0604 3.9729 3.9729 3.9729 3.9729 4.1830 4.1830 4.1830 4.1830 5.3957 5.3957 5.3957 5.3957 5.8310 5.8310 5.8310 5.8310 6.1369 6.1369 6.1369 6.1369 7.1138 7.1138 7.1138 7.1138 8.2005 8.2005 8.2005 8.2005 12.9207 12.9207 12.9207 12.9207 14.8325 14.8325 14.8325 14.8325 k = 0.0000 0.0000 0.3856 ( 2582 PWs) bands (ev): -7.1954 -7.1954 -6.6758 -6.6758 2.9567 2.9567 3.3640 3.3640 4.0304 4.0304 4.8106 4.8106 5.0113 5.0113 5.1107 5.1107 5.2141 5.2141 5.6941 5.6941 5.7849 5.7849 5.8941 5.8941 6.0881 6.0881 6.3184 6.3184 6.4539 6.4539 6.7113 6.7113 7.0234 7.0234 7.3522 7.3522 11.6486 11.6486 12.9732 12.9732 14.4255 14.4255 16.4261 16.4261 k = 0.0125-0.0000 0.3856 ( 2584 PWs) bands (ev): -7.1949 -7.1949 -6.6757 -6.6757 2.9567 2.9567 3.3594 3.3594 4.0322 4.0322 4.8085 4.8085 5.0116 5.0116 5.1082 5.1082 5.2130 5.2130 5.6899 5.6899 5.7818 5.7818 5.8937 5.8937 6.0872 6.0872 6.3253 6.3253 6.4586 6.4586 6.7116 6.7116 7.0262 7.0262 7.3564 7.3564 11.6487 11.6487 12.9760 12.9760 14.4274 14.4274 16.4262 16.4262 k = 0.0250-0.0000 0.3856 ( 2586 PWs) bands (ev): -7.1936 -7.1936 -6.6754 -6.6754 2.9567 2.9567 3.3459 3.3459 4.0376 4.0376 4.8022 4.8022 5.0115 5.0115 5.1016 5.1016 5.2101 5.2101 5.6769 5.6769 5.7745 5.7745 5.8922 5.8922 6.0848 6.0848 6.3448 6.3448 6.4721 6.4721 6.7127 6.7127 7.0343 7.0343 7.3687 7.3687 11.6489 11.6489 12.9844 12.9844 14.4332 14.4332 16.4264 16.4264 k = 0.0375-0.0000 0.3856 ( 2588 PWs) bands (ev): -7.1914 -7.1914 -6.6749 -6.6749 2.9567 2.9567 3.3241 3.3241 4.0457 4.0457 4.7922 4.7922 5.0066 5.0066 5.0937 5.0937 5.2063 5.2063 5.6545 5.6545 5.7665 5.7665 5.8895 5.8895 6.0817 6.0817 6.3743 6.3743 6.4933 6.4933 6.7152 6.7152 7.0472 7.0472 7.3892 7.3892 11.6493 11.6493 12.9984 12.9984 14.4428 14.4428 16.4268 16.4268 k = 0.0500-0.0000 0.3856 ( 2594 PWs) bands (ev): -7.1884 -7.1884 -6.6742 -6.6742 2.9566 2.9566 3.2951 3.2951 4.0559 4.0559 4.7789 4.7789 4.9904 4.9904 5.0904 5.0904 5.2026 5.2026 5.6246 5.6246 5.7592 5.7592 5.8862 5.8862 6.0786 6.0786 6.4100 6.4100 6.5206 6.5206 6.7204 6.7204 7.0641 7.0641 7.4172 7.4172 11.6498 11.6498 13.0180 13.0180 14.4564 14.4564 16.4270 16.4270 k = 0.0625-0.0000 0.3856 ( 2592 PWs) bands (ev): -7.1844 -7.1844 -6.6733 -6.6733 2.9564 2.9564 3.2600 3.2600 4.0670 4.0670 4.7629 4.7629 4.9596 4.9596 5.0945 5.0945 5.1993 5.1993 5.5902 5.5902 5.7520 5.7520 5.8835 5.8835 6.0764 6.0764 6.4479 6.4479 6.5529 6.5529 6.7301 6.7301 7.0844 7.0844 7.4523 7.4523 11.6504 11.6504 13.0431 13.0431 14.4738 14.4738 16.4253 16.4253 k = 0.0750-0.0000 0.3856 ( 2592 PWs) bands (ev): -7.1797 -7.1797 -6.6722 -6.6722 2.9561 2.9561 3.2201 3.2201 4.0783 4.0783 4.7442 4.7442 4.9169 4.9169 5.1034 5.1034 5.1963 5.1963 5.5544 5.5544 5.7440 5.7440 5.8822 5.8822 6.0751 6.0751 6.4836 6.4836 6.5897 6.5897 6.7463 6.7463 7.1074 7.1074 7.4935 7.4935 11.6510 11.6510 13.0738 13.0738 14.4952 14.4952 16.3602 16.3602 k = 0.0875-0.0000 0.3856 ( 2594 PWs) bands (ev): -7.1741 -7.1741 -6.6710 -6.6710 2.9556 2.9556 3.1763 3.1763 4.0890 4.0890 4.7230 4.7230 4.8656 4.8656 5.1135 5.1135 5.1939 5.1939 5.5196 5.5196 5.7352 5.7352 5.8829 5.8829 6.0750 6.0750 6.5130 6.5130 6.6313 6.6313 6.7710 6.7710 7.1328 7.1328 7.5399 7.5399 11.6514 11.6514 13.1100 13.1100 14.5206 14.5206 16.2020 16.2020 k = 0.1000-0.0000 0.3856 ( 2594 PWs) bands (ev): -7.1677 -7.1677 -6.6696 -6.6696 2.9546 2.9546 3.1296 3.1296 4.0986 4.0986 4.6984 4.6984 4.8092 4.8092 5.1207 5.1207 5.1938 5.1938 5.4880 5.4880 5.7259 5.7259 5.8854 5.8854 6.0759 6.0759 6.5342 6.5342 6.6772 6.6772 6.8048 6.8048 7.1604 7.1604 7.5905 7.5905 11.6517 11.6517 13.1516 13.1516 14.5500 14.5500 16.0394 16.0394 k = 0.1125-0.0000 0.3856 ( 2594 PWs) bands (ev): -7.1605 -7.1605 -6.6681 -6.6681 2.9531 2.9531 3.0808 3.0808 4.1067 4.1067 4.6680 4.6680 4.7522 4.7522 5.1201 5.1201 5.1988 5.1988 5.4613 5.4613 5.7166 5.7166 5.8893 5.8893 6.0779 6.0779 6.5478 6.5478 6.7268 6.7268 6.8468 6.8468 7.1901 7.1901 7.6441 7.6441 11.6518 11.6518 13.1986 13.1986 14.5834 14.5834 15.8767 15.8767 k = 0.1250-0.0000 0.3856 ( 2600 PWs) bands (ev): -7.1525 -7.1525 -6.6666 -6.6666 2.9505 2.9505 3.0310 3.0310 4.1129 4.1129 4.6259 4.6259 4.7022 4.7022 5.1091 5.1091 5.2101 5.2101 5.4405 5.4405 5.7077 5.7077 5.8943 5.8943 6.0807 6.0807 6.5559 6.5559 6.7789 6.7789 6.8949 6.8949 7.2220 7.2220 7.6997 7.6997 11.6516 11.6516 13.2509 13.2509 14.6206 14.6206 15.7147 15.7147 k = 0.1375-0.0000 0.3856 ( 2600 PWs) bands (ev): -7.1438 -7.1438 -6.6650 -6.6650 2.9442 2.9442 2.9833 2.9833 4.1172 4.1172 4.5686 4.5686 4.6643 4.6643 5.0891 5.0891 5.2257 5.2257 5.4263 5.4263 5.6998 5.6998 5.9001 5.9001 6.0845 6.0845 6.5603 6.5603 6.8328 6.8328 6.9473 6.9473 7.2562 7.2562 7.7565 7.7565 11.6510 11.6510 13.3084 13.3084 14.6617 14.6617 15.5541 15.5541 k = 0.1500-0.0000 0.3856 ( 2598 PWs) bands (ev): -7.1344 -7.1344 -6.6634 -6.6634 2.9166 2.9166 2.9556 2.9556 4.1195 4.1195 4.5018 4.5018 4.6338 4.6338 5.0624 5.0624 5.2436 5.2436 5.4181 5.4181 5.6929 5.6929 5.9061 5.9061 6.0889 6.0889 6.5625 6.5625 6.8881 6.8881 7.0024 7.0024 7.2928 7.2928 7.8137 7.8137 11.6501 11.6501 13.3708 13.3708 14.7061 14.7061 15.3958 15.3958 k = 0.1625-0.0000 0.3856 ( 2604 PWs) bands (ev): -7.1243 -7.1243 -6.6617 -6.6617 2.8682 2.8682 2.9476 2.9476 4.1196 4.1196 4.4311 4.4311 4.6064 4.6064 5.0310 5.0310 5.2625 5.2625 5.4151 5.4151 5.6872 5.6872 5.9121 5.9121 6.0941 6.0941 6.5632 6.5632 6.9446 6.9446 7.0588 7.0588 7.3318 7.3318 7.8704 7.8704 11.6488 11.6488 13.4379 13.4379 14.7527 14.7527 15.2410 15.2410 k = 0.1750-0.0000 0.3856 ( 2614 PWs) bands (ev): -7.1135 -7.1135 -6.6602 -6.6602 2.8171 2.8171 2.9415 2.9415 4.1177 4.1177 4.3594 4.3594 4.5803 4.5803 4.9964 4.9964 5.2818 5.2818 5.4163 5.4163 5.6827 5.6827 5.9180 5.9180 6.1000 6.1000 6.5630 6.5630 7.0019 7.0019 7.1157 7.1157 7.3732 7.3732 7.9262 7.9262 11.6471 11.6471 13.5094 13.5094 14.7980 14.7980 15.0940 15.0940 k = 0.1875-0.0000 0.3856 ( 2622 PWs) bands (ev): -7.1021 -7.1021 -6.6587 -6.6587 2.7660 2.7660 2.9346 2.9346 4.1138 4.1138 4.2882 4.2882 4.5549 4.5549 4.9599 4.9599 5.3012 5.3012 5.4206 5.4206 5.6794 5.6794 5.9235 5.9235 6.1065 6.1065 6.5623 6.5623 7.0600 7.0600 7.1724 7.1724 7.4172 7.4172 7.9805 7.9805 11.6450 11.6450 13.5847 13.5847 14.8183 14.8183 14.9786 14.9786 k = 0.2000-0.0000 0.3856 ( 2622 PWs) bands (ev): -7.0902 -7.0902 -6.6573 -6.6573 2.7156 2.7156 2.9263 2.9263 4.1079 4.1079 4.2186 4.2186 4.5303 4.5303 4.9225 4.9225 5.3207 5.3207 5.4273 5.4273 5.6772 5.6772 5.9285 5.9285 6.1137 6.1137 6.5613 6.5613 7.1186 7.1186 7.2287 7.2287 7.4634 7.4634 8.0329 8.0329 11.6427 11.6427 13.6630 13.6630 14.7388 14.7388 14.9704 14.9704 k = 0.2125-0.0000 0.3856 ( 2624 PWs) bands (ev): -7.0777 -7.0777 -6.6561 -6.6561 2.6663 2.6663 2.9161 2.9161 4.1000 4.1000 4.1516 4.1516 4.5063 4.5063 4.8847 4.8847 5.3399 5.3399 5.4358 5.4358 5.6760 5.6760 5.9328 5.9328 6.1216 6.1216 6.5599 6.5599 7.1776 7.1776 7.2842 7.2842 7.5116 7.5116 8.0830 8.0830 11.6403 11.6403 13.7428 13.7428 14.6087 14.6087 15.0214 15.0214 k = 0.2250-0.0000 0.3856 ( 2628 PWs) bands (ev): -7.0647 -7.0647 -6.6551 -6.6551 2.6184 2.6184 2.9037 2.9037 4.0823 4.0823 4.0959 4.0959 4.4830 4.4830 4.8470 4.8470 5.3589 5.3589 5.4455 5.4455 5.6757 5.6757 5.9362 5.9362 6.1303 6.1303 6.5583 6.5583 7.2367 7.2367 7.3389 7.3389 7.5614 7.5614 8.1307 8.1307 11.6377 11.6377 13.8208 13.8208 14.4774 14.4774 15.0854 15.0854 k = 0.2375-0.0000 0.3856 ( 2624 PWs) bands (ev): -7.0512 -7.0512 -6.6543 -6.6543 2.5722 2.5722 2.8889 2.8889 4.0255 4.0255 4.0815 4.0815 4.4605 4.4605 4.8100 4.8100 5.3778 5.3778 5.4562 5.4562 5.6762 5.6762 5.9388 5.9388 6.1396 6.1396 6.5564 6.5564 7.2958 7.2958 7.3929 7.3929 7.6123 7.6123 8.1756 8.1756 11.6353 11.6353 13.8885 13.8885 14.3602 14.3602 15.1550 15.1550 k = 0.2500-0.0000 0.3856 ( 2626 PWs) bands (ev): -7.0373 -7.0373 -6.6538 -6.6538 2.5279 2.5279 2.8713 2.8713 3.9698 3.9698 4.0690 4.0690 4.4389 4.4389 4.7736 4.7736 5.3964 5.3964 5.4674 5.4674 5.6774 5.6774 5.9404 5.9404 6.1496 6.1496 6.5543 6.5543 7.3546 7.3546 7.4463 7.4463 7.6638 7.6638 8.2176 8.2176 11.6331 11.6331 13.9218 13.9218 14.2824 14.2824 15.2285 15.2285 k = 0.2625-0.0000 0.3856 ( 2630 PWs) bands (ev): -7.0231 -7.0231 -6.6536 -6.6536 2.4857 2.4857 2.8508 2.8508 3.9187 3.9187 4.0554 4.0554 4.4183 4.4183 4.7381 4.7381 5.4148 5.4148 5.4791 5.4791 5.6792 5.6792 5.9411 5.9411 6.1602 6.1602 6.5517 6.5517 7.4130 7.4130 7.4990 7.4990 7.7154 7.7154 8.2565 8.2565 11.6314 11.6314 13.8852 13.8852 14.2800 14.2800 15.3050 15.3050 k = 0.2750-0.0000 0.3856 ( 2632 PWs) bands (ev): -7.0085 -7.0085 -6.6538 -6.6538 2.4458 2.4458 2.8272 2.8272 3.8727 3.8727 4.0408 4.0408 4.3989 4.3989 4.7037 4.7037 5.4329 5.4329 5.4911 5.4911 5.6815 5.6815 5.9407 5.9407 6.1714 6.1714 6.5487 6.5487 7.4707 7.4707 7.5513 7.5513 7.7666 7.7666 8.2922 8.2922 11.6304 11.6304 13.7918 13.7918 14.3399 14.3399 15.3840 15.3840 k = 0.2875-0.0000 0.3856 ( 2632 PWs) bands (ev): -6.9937 -6.9937 -6.6544 -6.6544 2.4083 2.4083 2.8005 2.8005 3.8322 3.8322 4.0252 4.0252 4.3806 4.3806 4.6705 4.6705 5.4508 5.4508 5.5033 5.5033 5.6842 5.6842 5.9394 5.9394 6.1831 6.1831 6.5453 6.5453 7.5276 7.5276 7.6031 7.6031 7.8169 7.8169 8.3248 8.3248 11.6303 11.6303 13.6767 13.6767 14.4269 14.4269 15.4648 15.4648 k = 0.3000-0.0000 0.3856 ( 2622 PWs) bands (ev): -6.9787 -6.9787 -6.6554 -6.6554 2.3735 2.3735 2.7708 2.7708 3.7971 3.7971 4.0088 4.0088 4.3636 4.3636 4.6384 4.6384 5.4682 5.4682 5.5157 5.5157 5.6873 5.6873 5.9372 5.9372 6.1954 6.1954 6.5415 6.5415 7.5835 7.5835 7.6544 7.6544 7.8660 7.8660 8.3541 8.3541 11.6314 11.6314 13.5553 13.5553 14.5253 14.5253 15.5472 15.5472 k = 0.3125-0.0000 0.3856 ( 2624 PWs) bands (ev): -6.9635 -6.9635 -6.6569 -6.6569 2.3414 2.3414 2.7385 2.7385 3.7675 3.7675 3.9918 3.9918 4.3480 4.3480 4.6076 4.6076 5.4851 5.4851 5.5282 5.5282 5.6907 5.6907 5.9340 5.9340 6.2080 6.2080 6.5370 6.5370 7.6382 7.6382 7.7050 7.7050 7.9134 7.9134 8.3800 8.3800 11.6339 11.6339 13.4331 13.4331 14.6293 14.6293 15.6306 15.6306 k = 0.3250-0.0000 0.3856 ( 2630 PWs) bands (ev): -6.9482 -6.9482 -6.6589 -6.6589 2.3121 2.3121 2.7038 2.7038 3.7429 3.7429 3.9742 3.9742 4.3337 4.3337 4.5780 4.5780 5.5013 5.5013 5.5407 5.5407 5.6943 5.6943 5.9300 5.9300 6.2210 6.2210 6.5320 6.5320 7.6914 7.6914 7.7548 7.7548 7.9588 7.9588 8.4025 8.4025 11.6382 11.6382 13.3122 13.3122 14.7365 14.7365 15.7145 15.7145 k = 0.3375-0.0000 0.3856 ( 2628 PWs) bands (ev): -6.9328 -6.9328 -6.6614 -6.6614 2.2858 2.2858 2.6673 2.6673 3.7233 3.7233 3.9562 3.9562 4.3210 4.3210 4.5497 4.5497 5.5167 5.5167 5.5535 5.5535 5.6981 5.6981 5.9252 5.9252 6.2343 6.2343 6.5265 6.5265 7.7430 7.7430 7.8037 7.8037 8.0020 8.0020 8.4218 8.4218 11.6445 11.6445 13.1939 13.1939 14.8455 14.8455 15.7985 15.7985 k = 0.3500-0.0000 0.3856 ( 2632 PWs) bands (ev): -6.9175 -6.9175 -6.6646 -6.6646 2.2626 2.2626 2.6295 2.6295 3.7080 3.7080 3.9380 3.9380 4.3098 4.3098 4.5226 4.5226 5.5311 5.5311 5.5663 5.5663 5.7022 5.7022 5.9196 5.9196 6.2478 6.2478 6.5204 6.5204 7.7927 7.7927 7.8513 7.8513 8.0427 8.0427 8.4377 8.4377 11.6530 11.6530 13.0787 13.0787 14.9552 14.9552 15.8823 15.8823 k = 0.3625-0.0000 0.3856 ( 2630 PWs) bands (ev): -6.9022 -6.9022 -6.6683 -6.6683 2.2426 2.2426 2.5910 2.5910 3.6968 3.6968 3.9197 3.9197 4.3002 4.3002 4.4969 4.4969 5.5446 5.5446 5.5790 5.5790 5.7067 5.7067 5.9133 5.9133 6.2614 6.2614 6.5137 6.5137 7.8403 7.8403 7.8975 7.8975 8.0809 8.0809 8.4502 8.4502 11.6642 11.6642 12.9670 12.9670 15.0649 15.0649 15.9652 15.9652 k = 0.3750-0.0000 0.3856 ( 2634 PWs) bands (ev): -6.8870 -6.8870 -6.6726 -6.6726 2.2259 2.2259 2.5522 2.5522 3.6893 3.6893 3.9013 3.9013 4.2922 4.2922 4.4725 4.4725 5.5570 5.5570 5.5913 5.5913 5.7115 5.7115 5.9063 5.9063 6.2751 6.2751 6.5065 6.5065 7.8856 7.8856 7.9417 7.9417 8.1165 8.1165 8.4594 8.4594 11.6782 11.6782 12.8592 12.8592 15.1739 15.1739 16.0470 16.0470 k = 0.3875-0.0000 0.3856 ( 2630 PWs) bands (ev): -6.8719 -6.8719 -6.6776 -6.6776 2.2124 2.2124 2.5137 2.5137 3.6849 3.6849 3.8831 3.8831 4.2858 4.2858 4.4494 4.4494 5.5685 5.5685 5.6029 5.6029 5.7171 5.7171 5.8987 5.8987 6.2889 6.2889 6.4987 6.4987 7.9284 7.9284 7.9837 7.9837 8.1494 8.1494 8.4653 8.4653 11.6954 11.6954 12.7555 12.7555 15.2815 15.2815 16.1272 16.1272 k = 0.4000-0.0000 0.3856 ( 2624 PWs) bands (ev): -6.8571 -6.8571 -6.6832 -6.6832 2.2023 2.2023 2.4760 2.4760 3.6834 3.6834 3.8651 3.8651 4.2811 4.2811 4.4276 4.4276 5.5791 5.5791 5.6133 5.6133 5.7234 5.7234 5.8904 5.8904 6.3026 6.3026 6.4904 6.4904 7.9684 7.9684 8.0228 8.0228 8.1800 8.1800 8.4680 8.4680 11.7160 11.7160 12.6561 12.6561 15.3872 15.3872 16.2054 16.2054 k = 0.4125-0.0000 0.3856 ( 2624 PWs) bands (ev): -6.8426 -6.8426 -6.6895 -6.6895 2.1957 2.1957 2.4395 2.4395 3.6843 3.6843 3.8475 3.8475 4.2781 4.2781 4.4072 4.4072 5.5889 5.5889 5.6222 5.6222 5.7307 5.7307 5.8815 5.8815 6.3163 6.3163 6.4815 6.4815 8.0053 8.0053 8.0585 8.0585 8.2086 8.2086 8.4674 8.4674 11.7403 11.7403 12.5612 12.5612 15.4904 15.4904 16.2807 16.2807 k = 0.4250-0.0000 0.3856 ( 2628 PWs) bands (ev): -6.8284 -6.8284 -6.6965 -6.6965 2.1924 2.1924 2.4046 2.4046 3.6874 3.6874 3.8302 3.8302 4.2768 4.2768 4.3881 4.3881 5.5978 5.5978 5.6293 5.6293 5.7391 5.7391 5.8721 5.8721 6.3298 6.3298 6.4722 6.4722 8.0390 8.0390 8.0899 8.0899 8.2355 8.2355 8.4637 8.4637 11.7686 11.7686 12.4710 12.4710 15.5906 15.5906 16.3487 16.3487 k = 0.4375-0.0000 0.3856 ( 2622 PWs) bands (ev): -6.8145 -6.8145 -6.7041 -6.7041 2.1925 2.1925 2.3716 2.3716 3.6925 3.6925 3.8135 3.8135 4.2772 4.2772 4.3705 4.3705 5.6061 5.6061 5.6345 5.6345 5.7487 5.7487 5.8621 5.8621 6.3433 6.3433 6.4623 6.4623 8.0691 8.0691 8.1162 8.1162 8.2613 8.2613 8.4569 8.4569 11.8010 11.8010 12.3855 12.3855 15.6872 15.6872 16.3643 16.3643 k = 0.4500-0.0000 0.3856 ( 2624 PWs) bands (ev): -6.8010 -6.8010 -6.7124 -6.7124 2.1961 2.1961 2.3407 2.3407 3.6992 3.6992 3.7973 3.7973 4.2793 4.2793 4.3542 4.3542 5.6135 5.6135 5.6377 5.6377 5.7592 5.7592 5.8517 5.8517 6.3565 6.3565 6.4521 6.4521 8.0954 8.0954 8.1367 8.1367 8.2866 8.2866 8.4470 8.4470 11.8378 11.8378 12.3048 12.3048 15.7797 15.7797 16.3280 16.3280 k = 0.4625-0.0000 0.3856 ( 2624 PWs) bands (ev): -6.7880 -6.7880 -6.7213 -6.7213 2.2031 2.2031 2.3123 2.3123 3.7075 3.7075 3.7818 3.7818 4.2830 4.2830 4.3394 4.3394 5.6202 5.6202 5.6392 5.6392 5.7704 5.7704 5.8407 5.8407 6.3694 6.3694 6.4413 6.4413 8.1177 8.1177 8.1511 8.1511 8.3114 8.3114 8.4343 8.4343 11.8791 11.8791 12.2291 12.2291 15.8677 15.8677 16.2811 16.2811 k = 0.4750-0.0000 0.3856 ( 2624 PWs) bands (ev): -6.7755 -6.7755 -6.7310 -6.7310 2.2134 2.2134 2.2866 2.2866 3.7172 3.7172 3.7670 3.7670 4.2884 4.2884 4.3261 4.3261 5.6260 5.6260 5.6390 5.6390 5.7820 5.7820 5.8294 5.8294 6.3822 6.3822 6.4302 6.4302 8.1358 8.1358 8.1592 8.1592 8.3357 8.3357 8.4189 8.4189 11.9252 11.9252 12.1583 12.1583 15.9508 15.9508 16.2272 16.2272 k = 0.4875-0.0000 0.3856 ( 2622 PWs) bands (ev): -6.7635 -6.7635 -6.7412 -6.7412 2.2270 2.2270 2.2637 2.2637 3.7281 3.7281 3.7531 3.7531 4.2954 4.2954 4.3143 4.3143 5.6308 5.6308 5.6375 5.6375 5.7940 5.7940 5.8178 5.8178 6.3947 6.3947 6.4188 6.4188 8.1493 8.1493 8.1614 8.1614 8.3590 8.3590 8.4010 8.4010 11.9760 11.9760 12.0926 12.0926 16.0286 16.0286 16.1670 16.1670 k = 0.5000-0.0000 0.3856 ( 2616 PWs) bands (ev): -6.7520 -6.7520 -6.7520 -6.7520 2.2438 2.2438 2.2438 2.2438 3.7401 3.7401 3.7401 3.7401 4.3041 4.3041 4.3041 4.3041 5.6347 5.6347 5.6347 5.6347 5.8059 5.8059 5.8059 5.8059 6.4069 6.4069 6.4069 6.4069 8.1580 8.1580 8.1580 8.1580 8.3809 8.3809 8.3809 8.3809 12.0318 12.0318 12.0318 12.0318 16.1007 16.1007 16.1007 16.1007 Writing output data file AgCl.save init_run : 0.18s CPU 0.30s WALL ( 1 calls) electrons : 91.70s CPU 93.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 91.70s CPU 93.51s 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 : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 341 calls) cegterg : 83.25s CPU 84.50s WALL ( 377 calls) Called by sum_band: Called by *egterg: h_psi : 43.33s CPU 44.41s WALL ( 6824 calls) s_psi : 3.61s CPU 3.51s WALL ( 6824 calls) g_psi : 0.09s CPU 0.12s WALL ( 6106 calls) cdiaghg : 34.30s CPU 34.56s WALL ( 6447 calls) cegterg:over : 3.06s CPU 3.04s WALL ( 6106 calls) cegterg:upda : 2.19s CPU 2.15s WALL ( 6106 calls) cegterg:last : 1.35s CPU 1.38s WALL ( 1059 calls) cdiaghg:chol : 1.93s CPU 1.85s WALL ( 6447 calls) cdiaghg:inve : 1.00s CPU 1.07s WALL ( 6447 calls) cdiaghg:para : 2.14s CPU 1.99s WALL ( 12894 calls) Called by h_psi: h_psi:vloc : 36.08s CPU 37.02s WALL ( 6824 calls) h_psi:vnl : 7.11s CPU 7.28s WALL ( 6824 calls) add_vuspsi : 3.93s CPU 4.00s WALL ( 6824 calls) General routines calbec : 3.16s CPU 3.27s WALL ( 6824 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 34.26s CPU 35.06s WALL ( 608608 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.27s WALL ( 682 calls) Parallel routines fft_scatter : 13.94s CPU 14.21s WALL ( 608631 calls) PWSCF : 1m44.08s CPU 1m57.40s WALL This run was terminated on: 18:20:58 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=