Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:49:22 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: ./BaxFeAsx2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 52 15 1185 793 129 Max 69 53 16 1186 809 132 Sum 2457 1895 565 42673 28913 4709 bravais-lattice index = 14 lattice parameter (alat) = 13.3924 a.u. unit-cell volume = 689.2665 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.392394 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.843807 celldm(5)= -0.843807 celldm(6)= 0.687614 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.687614 0.726076 0.000000 ) a(3) = ( -0.843807 -0.363038 0.395212 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.947028 1.265143 ) b(2) = ( 0.000000 1.377266 1.265143 ) b(3) = ( 0.000000 0.000000 2.530285 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 346 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0000000 0.0000000 0.0221955), wk = 0.0028902 k( 3) = ( 0.0000000 0.0000000 0.0443910), wk = 0.0028902 k( 4) = ( 0.0000000 0.0000000 0.0665865), wk = 0.0028902 k( 5) = ( 0.0000000 0.0000000 0.0887819), wk = 0.0028902 k( 6) = ( 0.0000000 0.0000000 0.1109774), wk = 0.0028902 k( 7) = ( 0.0000000 0.0000000 0.1331729), wk = 0.0028902 k( 8) = ( 0.0000000 0.0000000 0.1553684), wk = 0.0028902 k( 9) = ( 0.0000000 0.0000000 0.1775639), wk = 0.0028902 k( 10) = ( 0.0000000 0.0000000 0.1997594), wk = 0.0028902 k( 11) = ( 0.0000000 0.0000000 0.2219549), wk = 0.0028902 k( 12) = ( 0.0000000 0.0000000 0.2441504), wk = 0.0028902 k( 13) = ( 0.0000000 0.0000000 0.2663458), wk = 0.0028902 k( 14) = ( 0.0000000 0.0000000 0.2885413), wk = 0.0028902 k( 15) = ( 0.0000000 0.0000000 0.3107368), wk = 0.0028902 k( 16) = ( 0.0000000 0.0000000 0.3329323), wk = 0.0028902 k( 17) = ( 0.0000000 0.0000000 0.3551278), wk = 0.0028902 k( 18) = ( 0.0000000 0.0000000 0.3773233), wk = 0.0028902 k( 19) = ( 0.0000000 0.0000000 0.3995188), wk = 0.0028902 k( 20) = ( 0.0000000 0.0000000 0.4217143), wk = 0.0028902 k( 21) = ( 0.0000000 0.0000000 0.4439097), wk = 0.0028902 k( 22) = ( 0.0000000 0.0000000 0.4661052), wk = 0.0028902 k( 23) = ( 0.0000000 0.0000000 0.4883007), wk = 0.0028902 k( 24) = ( 0.0000000 0.0000000 0.5104962), wk = 0.0028902 k( 25) = ( 0.0000000 0.0000000 0.5326917), wk = 0.0028902 k( 26) = ( 0.0000000 0.0000000 0.5548872), wk = 0.0028902 k( 27) = ( 0.0000000 0.0000000 0.5770827), wk = 0.0028902 k( 28) = ( 0.0000000 0.0000000 0.5992782), wk = 0.0028902 k( 29) = ( 0.0000000 0.0000000 0.6214736), wk = 0.0028902 k( 30) = ( 0.0000000 0.0000000 0.6436691), wk = 0.0028902 k( 31) = ( 0.0000000 0.0000000 0.6658646), wk = 0.0028902 k( 32) = ( 0.0000000 0.0000000 0.6880601), wk = 0.0028902 k( 33) = ( 0.0000000 0.0000000 0.7102556), wk = 0.0028902 k( 34) = ( 0.0000000 0.0000000 0.7324511), wk = 0.0028902 k( 35) = ( 0.0000000 0.0000000 0.7546465), wk = 0.0028902 k( 36) = ( 0.0000000 0.0000000 0.7768420), wk = 0.0028902 k( 37) = ( 0.0000000 0.0000000 0.7990375), wk = 0.0028902 k( 38) = ( 0.0000000 0.0000000 0.8212330), wk = 0.0028902 k( 39) = ( 0.0000000 0.0000000 0.8434285), wk = 0.0028902 k( 40) = ( 0.0000000 0.0000000 0.8656240), wk = 0.0028902 k( 41) = ( 0.0000000 0.0000000 0.8878195), wk = 0.0028902 k( 42) = ( 0.0000000 0.0000000 0.9100149), wk = 0.0028902 k( 43) = ( 0.0000000 0.0000000 0.9322104), wk = 0.0028902 k( 44) = ( 0.0000000 0.0000000 0.9544059), wk = 0.0028902 k( 45) = ( 0.0000000 0.0000000 0.9766014), wk = 0.0028902 k( 46) = ( 0.0000000 0.0000000 0.9987969), wk = 0.0028902 k( 47) = ( 0.0000000 0.0000000 1.0209924), wk = 0.0028902 k( 48) = ( 0.0000000 0.0000000 1.0431879), wk = 0.0028902 k( 49) = ( 0.0000000 0.0000000 1.0653834), wk = 0.0028902 k( 50) = ( 0.0000000 0.0000000 1.0875788), wk = 0.0028902 k( 51) = ( 0.0000000 0.0000000 1.1097743), wk = 0.0028902 k( 52) = ( 0.0000000 0.0000000 1.1319698), wk = 0.0028902 k( 53) = ( 0.0000000 0.0000000 1.1541653), wk = 0.0028902 k( 54) = ( 0.0000000 0.0000000 1.1763608), wk = 0.0028902 k( 55) = ( 0.0000000 0.0000000 1.1985563), wk = 0.0028902 k( 56) = ( 0.0000000 0.0000000 1.2207518), wk = 0.0028902 k( 57) = ( 0.0000000 0.0000000 1.2429473), wk = 0.0028902 k( 58) = ( 0.0000000 0.0000000 1.2651427), wk = 0.0028902 k( 59) = ( 0.0000000 0.0000000 1.2651427), wk = 0.0028902 k( 60) = ( -0.0077127 0.0179266 1.2651427), wk = 0.0028902 k( 61) = ( -0.0154254 0.0358532 1.2651427), wk = 0.0028902 k( 62) = ( -0.0231381 0.0537798 1.2651427), wk = 0.0028902 k( 63) = ( -0.0308508 0.0717063 1.2651427), wk = 0.0028902 k( 64) = ( -0.0385635 0.0896329 1.2651427), wk = 0.0028902 k( 65) = ( -0.0462762 0.1075595 1.2651427), wk = 0.0028902 k( 66) = ( -0.0462762 0.1075595 1.2651427), wk = 0.0028902 k( 67) = ( -0.0525779 0.1222066 1.2491976), wk = 0.0028902 k( 68) = ( -0.0588796 0.1368536 1.2332524), wk = 0.0028902 k( 69) = ( -0.0651814 0.1515007 1.2173073), wk = 0.0028902 k( 70) = ( -0.0714831 0.1661477 1.2013621), wk = 0.0028902 k( 71) = ( -0.0777848 0.1807948 1.1854170), wk = 0.0028902 k( 72) = ( -0.0840865 0.1954418 1.1694718), wk = 0.0028902 k( 73) = ( -0.0903882 0.2100889 1.1535267), wk = 0.0028902 k( 74) = ( -0.0966900 0.2247359 1.1375815), wk = 0.0028902 k( 75) = ( -0.1029917 0.2393830 1.1216364), wk = 0.0028902 k( 76) = ( -0.1092934 0.2540300 1.1056913), wk = 0.0028902 k( 77) = ( -0.1155951 0.2686771 1.0897461), wk = 0.0028902 k( 78) = ( -0.1218968 0.2833241 1.0738010), wk = 0.0028902 k( 79) = ( -0.1281986 0.2979712 1.0578558), wk = 0.0028902 k( 80) = ( -0.1345003 0.3126182 1.0419107), wk = 0.0028902 k( 81) = ( -0.1408020 0.3272653 1.0259655), wk = 0.0028902 k( 82) = ( -0.1471037 0.3419123 1.0100204), wk = 0.0028902 k( 83) = ( -0.1534054 0.3565594 0.9940752), wk = 0.0028902 k( 84) = ( -0.1597071 0.3712064 0.9781301), wk = 0.0028902 k( 85) = ( -0.1660089 0.3858535 0.9621849), wk = 0.0028902 k( 86) = ( -0.1723106 0.4005005 0.9462398), wk = 0.0028902 k( 87) = ( -0.1786123 0.4151476 0.9302946), wk = 0.0028902 k( 88) = ( -0.1849140 0.4297947 0.9143495), wk = 0.0028902 k( 89) = ( -0.1912157 0.4444417 0.8984043), wk = 0.0028902 k( 90) = ( -0.1975175 0.4590888 0.8824592), wk = 0.0028902 k( 91) = ( -0.2038192 0.4737358 0.8665140), wk = 0.0028902 k( 92) = ( -0.2101209 0.4883829 0.8505689), wk = 0.0028902 k( 93) = ( -0.2164226 0.5030299 0.8346237), wk = 0.0028902 k( 94) = ( -0.2227243 0.5176770 0.8186786), wk = 0.0028902 k( 95) = ( -0.2290261 0.5323240 0.8027334), wk = 0.0028902 k( 96) = ( -0.2353278 0.5469711 0.7867883), wk = 0.0028902 k( 97) = ( -0.2416295 0.5616181 0.7708431), wk = 0.0028902 k( 98) = ( -0.2479312 0.5762652 0.7548980), wk = 0.0028902 k( 99) = ( -0.2542329 0.5909122 0.7389528), wk = 0.0028902 k( 100) = ( -0.2605347 0.6055593 0.7230077), wk = 0.0028902 k( 101) = ( -0.2668364 0.6202063 0.7070625), wk = 0.0028902 k( 102) = ( -0.2731381 0.6348534 0.6911174), wk = 0.0028902 k( 103) = ( -0.2731381 0.6348534 0.6911174), wk = 0.0028902 k( 104) = ( -0.2669304 0.6204249 0.6754102), wk = 0.0028902 k( 105) = ( -0.2607227 0.6059964 0.6597029), wk = 0.0028902 k( 106) = ( -0.2545151 0.5915679 0.6439957), wk = 0.0028902 k( 107) = ( -0.2483074 0.5771394 0.6282885), wk = 0.0028902 k( 108) = ( -0.2420997 0.5627109 0.6125813), wk = 0.0028902 k( 109) = ( -0.2358920 0.5482825 0.5968741), wk = 0.0028902 k( 110) = ( -0.2296843 0.5338540 0.5811669), wk = 0.0028902 k( 111) = ( -0.2234766 0.5194255 0.5654597), wk = 0.0028902 k( 112) = ( -0.2172689 0.5049970 0.5497524), wk = 0.0028902 k( 113) = ( -0.2110613 0.4905685 0.5340452), wk = 0.0028902 k( 114) = ( -0.2048536 0.4761400 0.5183380), wk = 0.0028902 k( 115) = ( -0.1986459 0.4617115 0.5026308), wk = 0.0028902 k( 116) = ( -0.1924382 0.4472831 0.4869236), wk = 0.0028902 k( 117) = ( -0.1862305 0.4328546 0.4712164), wk = 0.0028902 k( 118) = ( -0.1800228 0.4184261 0.4555092), wk = 0.0028902 k( 119) = ( -0.1738152 0.4039976 0.4398020), wk = 0.0028902 k( 120) = ( -0.1676075 0.3895691 0.4240947), wk = 0.0028902 k( 121) = ( -0.1613998 0.3751406 0.4083875), wk = 0.0028902 k( 122) = ( -0.1551921 0.3607121 0.3926803), wk = 0.0028902 k( 123) = ( -0.1489844 0.3462837 0.3769731), wk = 0.0028902 k( 124) = ( -0.1427767 0.3318552 0.3612659), wk = 0.0028902 k( 125) = ( -0.1365690 0.3174267 0.3455587), wk = 0.0028902 k( 126) = ( -0.1303614 0.3029982 0.3298515), wk = 0.0028902 k( 127) = ( -0.1241537 0.2885697 0.3141443), wk = 0.0028902 k( 128) = ( -0.1179460 0.2741412 0.2984371), wk = 0.0028902 k( 129) = ( -0.1117383 0.2597127 0.2827298), wk = 0.0028902 k( 130) = ( -0.1055306 0.2452843 0.2670226), wk = 0.0028902 k( 131) = ( -0.0993229 0.2308558 0.2513154), wk = 0.0028902 k( 132) = ( -0.0931153 0.2164273 0.2356082), wk = 0.0028902 k( 133) = ( -0.0869076 0.2019988 0.2199010), wk = 0.0028902 k( 134) = ( -0.0806999 0.1875703 0.2041938), wk = 0.0028902 k( 135) = ( -0.0744922 0.1731418 0.1884866), wk = 0.0028902 k( 136) = ( -0.0682845 0.1587134 0.1727794), wk = 0.0028902 k( 137) = ( -0.0620768 0.1442849 0.1570721), wk = 0.0028902 k( 138) = ( -0.0558692 0.1298564 0.1413649), wk = 0.0028902 k( 139) = ( -0.0496615 0.1154279 0.1256577), wk = 0.0028902 k( 140) = ( -0.0434538 0.1009994 0.1099505), wk = 0.0028902 k( 141) = ( -0.0372461 0.0865709 0.0942433), wk = 0.0028902 k( 142) = ( -0.0310384 0.0721424 0.0785361), wk = 0.0028902 k( 143) = ( -0.0248307 0.0577140 0.0628289), wk = 0.0028902 k( 144) = ( -0.0186230 0.0432855 0.0471216), wk = 0.0028902 k( 145) = ( -0.0124154 0.0288570 0.0314144), wk = 0.0028902 k( 146) = ( -0.0062077 0.0144285 0.0157072), wk = 0.0028902 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 149) = ( 0.0200000 0.0086048 -0.0000000), wk = 0.0028902 k( 150) = ( 0.0400000 0.0172095 -0.0000000), wk = 0.0028902 k( 151) = ( 0.0600000 0.0258143 -0.0000000), wk = 0.0028902 k( 152) = ( 0.0800000 0.0344190 -0.0000000), wk = 0.0028902 k( 153) = ( 0.1000000 0.0430238 -0.0000000), wk = 0.0028902 k( 154) = ( 0.1200000 0.0516286 -0.0000000), wk = 0.0028902 k( 155) = ( 0.1400000 0.0602333 -0.0000000), wk = 0.0028902 k( 156) = ( 0.1600000 0.0688381 -0.0000000), wk = 0.0028902 k( 157) = ( 0.1800000 0.0774429 -0.0000000), wk = 0.0028902 k( 158) = ( 0.2000000 0.0860476 -0.0000000), wk = 0.0028902 k( 159) = ( 0.2200000 0.0946524 -0.0000000), wk = 0.0028902 k( 160) = ( 0.2400000 0.1032571 -0.0000000), wk = 0.0028902 k( 161) = ( 0.2600000 0.1118619 -0.0000000), wk = 0.0028902 k( 162) = ( 0.2800000 0.1204667 -0.0000000), wk = 0.0028902 k( 163) = ( 0.3000000 0.1290714 -0.0000000), wk = 0.0028902 k( 164) = ( 0.3200000 0.1376762 -0.0000000), wk = 0.0028902 k( 165) = ( 0.3400000 0.1462810 -0.0000000), wk = 0.0028902 k( 166) = ( 0.3600000 0.1548857 -0.0000000), wk = 0.0028902 k( 167) = ( 0.3800000 0.1634905 -0.0000000), wk = 0.0028902 k( 168) = ( 0.4000000 0.1720952 -0.0000000), wk = 0.0028902 k( 169) = ( 0.4200000 0.1807000 -0.0000000), wk = 0.0028902 k( 170) = ( 0.4400000 0.1893048 -0.0000000), wk = 0.0028902 k( 171) = ( 0.4600000 0.1979095 -0.0000000), wk = 0.0028902 k( 172) = ( 0.4800000 0.2065143 -0.0000000), wk = 0.0028902 k( 173) = ( 0.5000000 0.2151190 -0.0000000), wk = 0.0028902 k( 174) = ( 0.5000000 0.2151190 -0.0000000), wk = 0.0028902 k( 175) = ( 0.4936983 0.2297661 0.0159452), wk = 0.0028902 k( 176) = ( 0.4873966 0.2444132 0.0318903), wk = 0.0028902 k( 177) = ( 0.4810948 0.2590602 0.0478355), wk = 0.0028902 k( 178) = ( 0.4747931 0.2737073 0.0637806), wk = 0.0028902 k( 179) = ( 0.4684914 0.2883543 0.0797258), wk = 0.0028902 k( 180) = ( 0.4621897 0.3030014 0.0956709), wk = 0.0028902 k( 181) = ( 0.4558880 0.3176484 0.1116161), wk = 0.0028902 k( 182) = ( 0.4495862 0.3322955 0.1275612), wk = 0.0028902 k( 183) = ( 0.4432845 0.3469425 0.1435063), wk = 0.0028902 k( 184) = ( 0.4369828 0.3615895 0.1594515), wk = 0.0028902 k( 185) = ( 0.4306811 0.3762366 0.1753966), wk = 0.0028902 k( 186) = ( 0.4243794 0.3908837 0.1913418), wk = 0.0028902 k( 187) = ( 0.4180777 0.4055307 0.2072869), wk = 0.0028902 k( 188) = ( 0.4117759 0.4201778 0.2232321), wk = 0.0028902 k( 189) = ( 0.4054742 0.4348248 0.2391772), wk = 0.0028902 k( 190) = ( 0.3991725 0.4494719 0.2551224), wk = 0.0028902 k( 191) = ( 0.3928708 0.4641189 0.2710675), wk = 0.0028902 k( 192) = ( 0.3865691 0.4787660 0.2870127), wk = 0.0028902 k( 193) = ( 0.3802673 0.4934130 0.3029578), wk = 0.0028902 k( 194) = ( 0.3739656 0.5080601 0.3189030), wk = 0.0028902 k( 195) = ( 0.3676639 0.5227071 0.3348481), wk = 0.0028902 k( 196) = ( 0.3613622 0.5373542 0.3507933), wk = 0.0028902 k( 197) = ( 0.3550605 0.5520012 0.3667384), wk = 0.0028902 k( 198) = ( 0.3487587 0.5666483 0.3826836), wk = 0.0028902 k( 199) = ( 0.3424570 0.5812953 0.3986287), wk = 0.0028902 k( 200) = ( 0.3361553 0.5959424 0.4145739), wk = 0.0028902 k( 201) = ( 0.3298536 0.6105894 0.4305190), wk = 0.0028902 k( 202) = ( 0.3235519 0.6252365 0.4464642), wk = 0.0028902 k( 203) = ( 0.3172501 0.6398835 0.4624093), wk = 0.0028902 k( 204) = ( 0.3109484 0.6545306 0.4783545), wk = 0.0028902 k( 205) = ( 0.3046467 0.6691776 0.4942996), wk = 0.0028902 k( 206) = ( 0.2983450 0.6838247 0.5102448), wk = 0.0028902 k( 207) = ( 0.2920433 0.6984717 0.5261899), wk = 0.0028902 k( 208) = ( 0.2857415 0.7131188 0.5421351), wk = 0.0028902 k( 209) = ( 0.2794398 0.7277658 0.5580802), wk = 0.0028902 k( 210) = ( 0.2731381 0.7424129 0.5740254), wk = 0.0028902 k( 211) = ( 0.2731381 0.7424129 0.5740254), wk = 0.0028902 k( 212) = ( 0.2521275 0.7382760 0.5785289), wk = 0.0028902 k( 213) = ( 0.2311169 0.7341391 0.5830324), wk = 0.0028902 k( 214) = ( 0.2101062 0.7300022 0.5875360), wk = 0.0028902 k( 215) = ( 0.1890956 0.7258653 0.5920395), wk = 0.0028902 k( 216) = ( 0.1680850 0.7217284 0.5965431), wk = 0.0028902 k( 217) = ( 0.1470744 0.7175915 0.6010466), wk = 0.0028902 k( 218) = ( 0.1260637 0.7134546 0.6055501), wk = 0.0028902 k( 219) = ( 0.1050531 0.7093177 0.6100537), wk = 0.0028902 k( 220) = ( 0.0840425 0.7051808 0.6145572), wk = 0.0028902 k( 221) = ( 0.0630319 0.7010439 0.6190608), wk = 0.0028902 k( 222) = ( 0.0420213 0.6969069 0.6235643), wk = 0.0028902 k( 223) = ( 0.0210106 0.6927700 0.6280678), wk = 0.0028902 k( 224) = ( 0.0000000 0.6886331 0.6325714), wk = 0.0028902 k( 225) = ( 0.0000000 0.6886331 0.6325714), wk = 0.0028902 k( 226) = ( 0.0062500 0.6741063 0.6483857), wk = 0.0028902 k( 227) = ( 0.0125000 0.6595795 0.6641999), wk = 0.0028902 k( 228) = ( 0.0187500 0.6450526 0.6800142), wk = 0.0028902 k( 229) = ( 0.0250000 0.6305258 0.6958285), wk = 0.0028902 k( 230) = ( 0.0312500 0.6159989 0.7116428), wk = 0.0028902 k( 231) = ( 0.0375000 0.6014721 0.7274571), wk = 0.0028902 k( 232) = ( 0.0437500 0.5869453 0.7432714), wk = 0.0028902 k( 233) = ( 0.0500000 0.5724184 0.7590856), wk = 0.0028902 k( 234) = ( 0.0562500 0.5578916 0.7748999), wk = 0.0028902 k( 235) = ( 0.0625000 0.5433647 0.7907142), wk = 0.0028902 k( 236) = ( 0.0687500 0.5288379 0.8065285), wk = 0.0028902 k( 237) = ( 0.0750000 0.5143110 0.8223428), wk = 0.0028902 k( 238) = ( 0.0812500 0.4997842 0.8381571), wk = 0.0028902 k( 239) = ( 0.0875000 0.4852574 0.8539714), wk = 0.0028902 k( 240) = ( 0.0937500 0.4707305 0.8697856), wk = 0.0028902 k( 241) = ( 0.1000000 0.4562037 0.8855999), wk = 0.0028902 k( 242) = ( 0.1062500 0.4416768 0.9014142), wk = 0.0028902 k( 243) = ( 0.1125000 0.4271500 0.9172285), wk = 0.0028902 k( 244) = ( 0.1187500 0.4126232 0.9330428), wk = 0.0028902 k( 245) = ( 0.1250000 0.3980963 0.9488571), wk = 0.0028902 k( 246) = ( 0.1312500 0.3835695 0.9646713), wk = 0.0028902 k( 247) = ( 0.1375000 0.3690426 0.9804856), wk = 0.0028902 k( 248) = ( 0.1437500 0.3545158 0.9962999), wk = 0.0028902 k( 249) = ( 0.1500000 0.3399890 1.0121142), wk = 0.0028902 k( 250) = ( 0.1562500 0.3254621 1.0279285), wk = 0.0028902 k( 251) = ( 0.1625000 0.3109353 1.0437428), wk = 0.0028902 k( 252) = ( 0.1687500 0.2964084 1.0595570), wk = 0.0028902 k( 253) = ( 0.1750000 0.2818816 1.0753713), wk = 0.0028902 k( 254) = ( 0.1812500 0.2673548 1.0911856), wk = 0.0028902 k( 255) = ( 0.1875000 0.2528279 1.1069999), wk = 0.0028902 k( 256) = ( 0.1937500 0.2383011 1.1228142), wk = 0.0028902 k( 257) = ( 0.2000000 0.2237742 1.1386285), wk = 0.0028902 k( 258) = ( 0.2062500 0.2092474 1.1544428), wk = 0.0028902 k( 259) = ( 0.2125000 0.1947206 1.1702570), wk = 0.0028902 k( 260) = ( 0.2187500 0.1801937 1.1860713), wk = 0.0028902 k( 261) = ( 0.2250000 0.1656669 1.2018856), wk = 0.0028902 k( 262) = ( 0.2312500 0.1511400 1.2176999), wk = 0.0028902 k( 263) = ( 0.2375000 0.1366132 1.2335142), wk = 0.0028902 k( 264) = ( 0.2437500 0.1220864 1.2493285), wk = 0.0028902 k( 265) = ( 0.2500000 0.1075595 1.2651427), wk = 0.0028902 k( 266) = ( 0.2500000 0.1075595 1.2651427), wk = 0.0028902 k( 267) = ( 0.2678571 0.1152423 1.2567790), wk = 0.0028902 k( 268) = ( 0.2857143 0.1229252 1.2484153), wk = 0.0028902 k( 269) = ( 0.3035714 0.1306080 1.2400516), wk = 0.0028902 k( 270) = ( 0.3214286 0.1382908 1.2316879), wk = 0.0028902 k( 271) = ( 0.3392857 0.1459736 1.2233242), wk = 0.0028902 k( 272) = ( 0.3571429 0.1536565 1.2149605), wk = 0.0028902 k( 273) = ( 0.3750000 0.1613393 1.2065967), wk = 0.0028902 k( 274) = ( 0.3928571 0.1690221 1.1982330), wk = 0.0028902 k( 275) = ( 0.4107143 0.1767049 1.1898693), wk = 0.0028902 k( 276) = ( 0.4285714 0.1843878 1.1815056), wk = 0.0028902 k( 277) = ( 0.4464286 0.1920706 1.1731419), wk = 0.0028902 k( 278) = ( 0.4642857 0.1997534 1.1647782), wk = 0.0028902 k( 279) = ( 0.4821429 0.2074362 1.1564145), wk = 0.0028902 k( 280) = ( 0.5000000 0.2151190 1.1480507), wk = 0.0028902 k( 281) = ( 0.5000000 0.2151190 1.1480507), wk = 0.0028902 k( 282) = ( 0.5000000 0.2151190 1.1255399), wk = 0.0028902 k( 283) = ( 0.5000000 0.2151190 1.1030292), wk = 0.0028902 k( 284) = ( 0.5000000 0.2151190 1.0805183), wk = 0.0028902 k( 285) = ( 0.5000000 0.2151190 1.0580076), wk = 0.0028902 k( 286) = ( 0.5000000 0.2151190 1.0354967), wk = 0.0028902 k( 287) = ( 0.5000000 0.2151190 1.0129860), wk = 0.0028902 k( 288) = ( 0.5000000 0.2151190 0.9904751), wk = 0.0028902 k( 289) = ( 0.5000000 0.2151190 0.9679644), wk = 0.0028902 k( 290) = ( 0.5000000 0.2151190 0.9454535), wk = 0.0028902 k( 291) = ( 0.5000000 0.2151190 0.9229428), wk = 0.0028902 k( 292) = ( 0.5000000 0.2151190 0.9004319), wk = 0.0028902 k( 293) = ( 0.5000000 0.2151190 0.8779212), wk = 0.0028902 k( 294) = ( 0.5000000 0.2151190 0.8554104), wk = 0.0028902 k( 295) = ( 0.5000000 0.2151190 0.8328996), wk = 0.0028902 k( 296) = ( 0.5000000 0.2151190 0.8103888), wk = 0.0028902 k( 297) = ( 0.5000000 0.2151190 0.7878780), wk = 0.0028902 k( 298) = ( 0.5000000 0.2151190 0.7653672), wk = 0.0028902 k( 299) = ( 0.5000000 0.2151190 0.7428564), wk = 0.0028902 k( 300) = ( 0.5000000 0.2151190 0.7203456), wk = 0.0028902 k( 301) = ( 0.5000000 0.2151190 0.6978348), wk = 0.0028902 k( 302) = ( 0.5000000 0.2151190 0.6753240), wk = 0.0028902 k( 303) = ( 0.5000000 0.2151190 0.6528132), wk = 0.0028902 k( 304) = ( 0.5000000 0.2151190 0.6303024), wk = 0.0028902 k( 305) = ( 0.5000000 0.2151190 0.6077916), wk = 0.0028902 k( 306) = ( 0.5000000 0.2151190 0.5852808), wk = 0.0028902 k( 307) = ( 0.5000000 0.2151190 0.5627700), wk = 0.0028902 k( 308) = ( 0.5000000 0.2151190 0.5402592), wk = 0.0028902 k( 309) = ( 0.5000000 0.2151190 0.5177484), wk = 0.0028902 k( 310) = ( 0.5000000 0.2151190 0.4952376), wk = 0.0028902 k( 311) = ( 0.5000000 0.2151190 0.4727268), wk = 0.0028902 k( 312) = ( 0.5000000 0.2151190 0.4502160), wk = 0.0028902 k( 313) = ( 0.5000000 0.2151190 0.4277052), wk = 0.0028902 k( 314) = ( 0.5000000 0.2151190 0.4051944), wk = 0.0028902 k( 315) = ( 0.5000000 0.2151190 0.3826836), wk = 0.0028902 k( 316) = ( 0.5000000 0.2151190 0.3601728), wk = 0.0028902 k( 317) = ( 0.5000000 0.2151190 0.3376620), wk = 0.0028902 k( 318) = ( 0.5000000 0.2151190 0.3151512), wk = 0.0028902 k( 319) = ( 0.5000000 0.2151190 0.2926404), wk = 0.0028902 k( 320) = ( 0.5000000 0.2151190 0.2701296), wk = 0.0028902 k( 321) = ( 0.5000000 0.2151190 0.2476188), wk = 0.0028902 k( 322) = ( 0.5000000 0.2151190 0.2251080), wk = 0.0028902 k( 323) = ( 0.5000000 0.2151190 0.2025972), wk = 0.0028902 k( 324) = ( 0.5000000 0.2151190 0.1800864), wk = 0.0028902 k( 325) = ( 0.5000000 0.2151190 0.1575756), wk = 0.0028902 k( 326) = ( 0.5000000 0.2151190 0.1350648), wk = 0.0028902 k( 327) = ( 0.5000000 0.2151190 0.1125540), wk = 0.0028902 k( 328) = ( 0.5000000 0.2151190 0.0900432), wk = 0.0028902 k( 329) = ( 0.5000000 0.2151190 0.0675324), wk = 0.0028902 k( 330) = ( 0.5000000 0.2151190 0.0450216), wk = 0.0028902 k( 331) = ( 0.5000000 0.2151190 0.0225108), wk = 0.0028902 k( 332) = ( 0.5000000 0.2151190 -0.0000000), wk = 0.0028902 k( 333) = ( 0.0000000 0.0000000 1.2651427), wk = 0.0028902 k( 334) = ( 0.0192308 0.0082738 1.2651427), wk = 0.0028902 k( 335) = ( 0.0384615 0.0165476 1.2651427), wk = 0.0028902 k( 336) = ( 0.0576923 0.0248214 1.2651427), wk = 0.0028902 k( 337) = ( 0.0769231 0.0330952 1.2651427), wk = 0.0028902 k( 338) = ( 0.0961538 0.0413690 1.2651427), wk = 0.0028902 k( 339) = ( 0.1153846 0.0496429 1.2651427), wk = 0.0028902 k( 340) = ( 0.1346154 0.0579167 1.2651427), wk = 0.0028902 k( 341) = ( 0.1538461 0.0661905 1.2651427), wk = 0.0028902 k( 342) = ( 0.1730769 0.0744643 1.2651427), wk = 0.0028902 k( 343) = ( 0.1923077 0.0827381 1.2651427), wk = 0.0028902 k( 344) = ( 0.2115385 0.0910119 1.2651427), wk = 0.0028902 k( 345) = ( 0.2307692 0.0992857 1.2651427), wk = 0.0028902 k( 346) = ( 0.2500000 0.1075595 1.2651427), wk = 0.0028902 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0000000 0.0000000 0.0087719), wk = 0.0028902 k( 3) = ( 0.0000000 0.0000000 0.0175439), wk = 0.0028902 k( 4) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0028902 k( 5) = ( 0.0000000 0.0000000 0.0350877), wk = 0.0028902 k( 6) = ( 0.0000000 0.0000000 0.0438596), wk = 0.0028902 k( 7) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0028902 k( 8) = ( 0.0000000 0.0000000 0.0614035), wk = 0.0028902 k( 9) = ( 0.0000000 0.0000000 0.0701754), wk = 0.0028902 k( 10) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0028902 k( 11) = ( 0.0000000 0.0000000 0.0877193), wk = 0.0028902 k( 12) = ( 0.0000000 0.0000000 0.0964912), wk = 0.0028902 k( 13) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0028902 k( 14) = ( 0.0000000 0.0000000 0.1140351), wk = 0.0028902 k( 15) = ( 0.0000000 0.0000000 0.1228070), wk = 0.0028902 k( 16) = ( 0.0000000 0.0000000 0.1315789), wk = 0.0028902 k( 17) = ( 0.0000000 0.0000000 0.1403509), wk = 0.0028902 k( 18) = ( 0.0000000 0.0000000 0.1491228), wk = 0.0028902 k( 19) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0028902 k( 20) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0028902 k( 21) = ( 0.0000000 0.0000000 0.1754386), wk = 0.0028902 k( 22) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0028902 k( 23) = ( 0.0000000 0.0000000 0.1929825), wk = 0.0028902 k( 24) = ( 0.0000000 0.0000000 0.2017544), wk = 0.0028902 k( 25) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0028902 k( 26) = ( 0.0000000 0.0000000 0.2192982), wk = 0.0028902 k( 27) = ( 0.0000000 0.0000000 0.2280702), wk = 0.0028902 k( 28) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0028902 k( 29) = ( 0.0000000 0.0000000 0.2456140), wk = 0.0028902 k( 30) = ( 0.0000000 0.0000000 0.2543860), wk = 0.0028902 k( 31) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0028902 k( 32) = ( 0.0000000 0.0000000 0.2719298), wk = 0.0028902 k( 33) = ( 0.0000000 0.0000000 0.2807017), wk = 0.0028902 k( 34) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0028902 k( 35) = ( 0.0000000 0.0000000 0.2982456), wk = 0.0028902 k( 36) = ( 0.0000000 0.0000000 0.3070175), wk = 0.0028902 k( 37) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0028902 k( 38) = ( 0.0000000 0.0000000 0.3245614), wk = 0.0028902 k( 39) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0028902 k( 40) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0028902 k( 41) = ( 0.0000000 0.0000000 0.3508772), wk = 0.0028902 k( 42) = ( 0.0000000 0.0000000 0.3596491), wk = 0.0028902 k( 43) = ( 0.0000000 0.0000000 0.3684210), wk = 0.0028902 k( 44) = ( 0.0000000 0.0000000 0.3771930), wk = 0.0028902 k( 45) = ( 0.0000000 0.0000000 0.3859649), wk = 0.0028902 k( 46) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0028902 k( 47) = ( 0.0000000 0.0000000 0.4035088), wk = 0.0028902 k( 48) = ( 0.0000000 0.0000000 0.4122807), wk = 0.0028902 k( 49) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0028902 k( 50) = ( 0.0000000 0.0000000 0.4298246), wk = 0.0028902 k( 51) = ( 0.0000000 0.0000000 0.4385965), wk = 0.0028902 k( 52) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0028902 k( 53) = ( 0.0000000 0.0000000 0.4561403), wk = 0.0028902 k( 54) = ( 0.0000000 0.0000000 0.4649123), wk = 0.0028902 k( 55) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0028902 k( 56) = ( 0.0000000 0.0000000 0.4824561), wk = 0.0028902 k( 57) = ( 0.0000000 0.0000000 0.4912281), wk = 0.0028902 k( 58) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028902 k( 59) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028902 k( 60) = ( -0.0077127 0.0077127 0.5000000), wk = 0.0028902 k( 61) = ( -0.0154254 0.0154254 0.5000000), wk = 0.0028902 k( 62) = ( -0.0231381 0.0231381 0.5000000), wk = 0.0028902 k( 63) = ( -0.0308508 0.0308508 0.5000000), wk = 0.0028902 k( 64) = ( -0.0385635 0.0385635 0.5000000), wk = 0.0028902 k( 65) = ( -0.0462762 0.0462762 0.5000000), wk = 0.0028902 k( 66) = ( -0.0462762 0.0462762 0.5000000), wk = 0.0028902 k( 67) = ( -0.0525779 0.0525779 0.4936983), wk = 0.0028902 k( 68) = ( -0.0588796 0.0588796 0.4873966), wk = 0.0028902 k( 69) = ( -0.0651814 0.0651814 0.4810948), wk = 0.0028902 k( 70) = ( -0.0714831 0.0714831 0.4747931), wk = 0.0028902 k( 71) = ( -0.0777848 0.0777848 0.4684914), wk = 0.0028902 k( 72) = ( -0.0840865 0.0840865 0.4621897), wk = 0.0028902 k( 73) = ( -0.0903882 0.0903882 0.4558880), wk = 0.0028902 k( 74) = ( -0.0966900 0.0966900 0.4495862), wk = 0.0028902 k( 75) = ( -0.1029917 0.1029917 0.4432845), wk = 0.0028902 k( 76) = ( -0.1092934 0.1092934 0.4369828), wk = 0.0028902 k( 77) = ( -0.1155951 0.1155951 0.4306811), wk = 0.0028902 k( 78) = ( -0.1218968 0.1218968 0.4243794), wk = 0.0028902 k( 79) = ( -0.1281986 0.1281986 0.4180777), wk = 0.0028902 k( 80) = ( -0.1345003 0.1345003 0.4117759), wk = 0.0028902 k( 81) = ( -0.1408020 0.1408020 0.4054742), wk = 0.0028902 k( 82) = ( -0.1471037 0.1471037 0.3991725), wk = 0.0028902 k( 83) = ( -0.1534054 0.1534054 0.3928708), wk = 0.0028902 k( 84) = ( -0.1597071 0.1597071 0.3865690), wk = 0.0028902 k( 85) = ( -0.1660089 0.1660089 0.3802673), wk = 0.0028902 k( 86) = ( -0.1723106 0.1723106 0.3739656), wk = 0.0028902 k( 87) = ( -0.1786123 0.1786123 0.3676639), wk = 0.0028902 k( 88) = ( -0.1849140 0.1849140 0.3613622), wk = 0.0028902 k( 89) = ( -0.1912157 0.1912157 0.3550605), wk = 0.0028902 k( 90) = ( -0.1975175 0.1975175 0.3487587), wk = 0.0028902 k( 91) = ( -0.2038192 0.2038192 0.3424570), wk = 0.0028902 k( 92) = ( -0.2101209 0.2101209 0.3361553), wk = 0.0028902 k( 93) = ( -0.2164226 0.2164226 0.3298536), wk = 0.0028902 k( 94) = ( -0.2227243 0.2227243 0.3235519), wk = 0.0028902 k( 95) = ( -0.2290261 0.2290261 0.3172501), wk = 0.0028902 k( 96) = ( -0.2353278 0.2353278 0.3109484), wk = 0.0028902 k( 97) = ( -0.2416295 0.2416295 0.3046467), wk = 0.0028902 k( 98) = ( -0.2479312 0.2479312 0.2983450), wk = 0.0028902 k( 99) = ( -0.2542329 0.2542329 0.2920433), wk = 0.0028902 k( 100) = ( -0.2605347 0.2605347 0.2857415), wk = 0.0028902 k( 101) = ( -0.2668364 0.2668364 0.2794398), wk = 0.0028902 k( 102) = ( -0.2731381 0.2731381 0.2731381), wk = 0.0028902 k( 103) = ( -0.2731381 0.2731381 0.2731381), wk = 0.0028902 k( 104) = ( -0.2669304 0.2669304 0.2669304), wk = 0.0028902 k( 105) = ( -0.2607227 0.2607227 0.2607227), wk = 0.0028902 k( 106) = ( -0.2545151 0.2545151 0.2545151), wk = 0.0028902 k( 107) = ( -0.2483074 0.2483074 0.2483074), wk = 0.0028902 k( 108) = ( -0.2420997 0.2420997 0.2420997), wk = 0.0028902 k( 109) = ( -0.2358920 0.2358920 0.2358920), wk = 0.0028902 k( 110) = ( -0.2296843 0.2296843 0.2296843), wk = 0.0028902 k( 111) = ( -0.2234766 0.2234766 0.2234766), wk = 0.0028902 k( 112) = ( -0.2172689 0.2172689 0.2172689), wk = 0.0028902 k( 113) = ( -0.2110613 0.2110613 0.2110613), wk = 0.0028902 k( 114) = ( -0.2048536 0.2048536 0.2048536), wk = 0.0028902 k( 115) = ( -0.1986459 0.1986459 0.1986459), wk = 0.0028902 k( 116) = ( -0.1924382 0.1924382 0.1924382), wk = 0.0028902 k( 117) = ( -0.1862305 0.1862305 0.1862305), wk = 0.0028902 k( 118) = ( -0.1800228 0.1800228 0.1800228), wk = 0.0028902 k( 119) = ( -0.1738152 0.1738152 0.1738152), wk = 0.0028902 k( 120) = ( -0.1676075 0.1676075 0.1676075), wk = 0.0028902 k( 121) = ( -0.1613998 0.1613998 0.1613998), wk = 0.0028902 k( 122) = ( -0.1551921 0.1551921 0.1551921), wk = 0.0028902 k( 123) = ( -0.1489844 0.1489844 0.1489844), wk = 0.0028902 k( 124) = ( -0.1427767 0.1427767 0.1427767), wk = 0.0028902 k( 125) = ( -0.1365690 0.1365690 0.1365690), wk = 0.0028902 k( 126) = ( -0.1303614 0.1303614 0.1303614), wk = 0.0028902 k( 127) = ( -0.1241537 0.1241537 0.1241537), wk = 0.0028902 k( 128) = ( -0.1179460 0.1179460 0.1179460), wk = 0.0028902 k( 129) = ( -0.1117383 0.1117383 0.1117383), wk = 0.0028902 k( 130) = ( -0.1055306 0.1055306 0.1055306), wk = 0.0028902 k( 131) = ( -0.0993229 0.0993229 0.0993230), wk = 0.0028902 k( 132) = ( -0.0931153 0.0931153 0.0931153), wk = 0.0028902 k( 133) = ( -0.0869076 0.0869076 0.0869076), wk = 0.0028902 k( 134) = ( -0.0806999 0.0806999 0.0806999), wk = 0.0028902 k( 135) = ( -0.0744922 0.0744922 0.0744922), wk = 0.0028902 k( 136) = ( -0.0682845 0.0682845 0.0682845), wk = 0.0028902 k( 137) = ( -0.0620768 0.0620768 0.0620768), wk = 0.0028902 k( 138) = ( -0.0558692 0.0558692 0.0558692), wk = 0.0028902 k( 139) = ( -0.0496615 0.0496615 0.0496615), wk = 0.0028902 k( 140) = ( -0.0434538 0.0434538 0.0434538), wk = 0.0028902 k( 141) = ( -0.0372461 0.0372461 0.0372461), wk = 0.0028902 k( 142) = ( -0.0310384 0.0310384 0.0310384), wk = 0.0028902 k( 143) = ( -0.0248307 0.0248307 0.0248307), wk = 0.0028902 k( 144) = ( -0.0186230 0.0186230 0.0186230), wk = 0.0028902 k( 145) = ( -0.0124154 0.0124154 0.0124154), wk = 0.0028902 k( 146) = ( -0.0062077 0.0062077 0.0062077), wk = 0.0028902 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 149) = ( 0.0200000 0.0200000 -0.0200000), wk = 0.0028902 k( 150) = ( 0.0400000 0.0400000 -0.0400000), wk = 0.0028902 k( 151) = ( 0.0600000 0.0600000 -0.0600000), wk = 0.0028902 k( 152) = ( 0.0800000 0.0800000 -0.0800000), wk = 0.0028902 k( 153) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0028902 k( 154) = ( 0.1200000 0.1200000 -0.1200000), wk = 0.0028902 k( 155) = ( 0.1400000 0.1400000 -0.1400000), wk = 0.0028902 k( 156) = ( 0.1600000 0.1600000 -0.1600000), wk = 0.0028902 k( 157) = ( 0.1800000 0.1800000 -0.1800000), wk = 0.0028902 k( 158) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0028902 k( 159) = ( 0.2200000 0.2200000 -0.2200000), wk = 0.0028902 k( 160) = ( 0.2400000 0.2400000 -0.2400000), wk = 0.0028902 k( 161) = ( 0.2600000 0.2600000 -0.2600000), wk = 0.0028902 k( 162) = ( 0.2800000 0.2800000 -0.2800000), wk = 0.0028902 k( 163) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0028902 k( 164) = ( 0.3200000 0.3200000 -0.3200000), wk = 0.0028902 k( 165) = ( 0.3400000 0.3400000 -0.3400000), wk = 0.0028902 k( 166) = ( 0.3600000 0.3600000 -0.3600000), wk = 0.0028902 k( 167) = ( 0.3800000 0.3800000 -0.3800000), wk = 0.0028902 k( 168) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0028902 k( 169) = ( 0.4200000 0.4200000 -0.4200000), wk = 0.0028902 k( 170) = ( 0.4400000 0.4400000 -0.4400000), wk = 0.0028902 k( 171) = ( 0.4600000 0.4600000 -0.4600000), wk = 0.0028902 k( 172) = ( 0.4800000 0.4800000 -0.4800000), wk = 0.0028902 k( 173) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028902 k( 174) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028902 k( 175) = ( 0.4936983 0.5063017 -0.4936983), wk = 0.0028902 k( 176) = ( 0.4873966 0.5126034 -0.4873966), wk = 0.0028902 k( 177) = ( 0.4810948 0.5189052 -0.4810948), wk = 0.0028902 k( 178) = ( 0.4747931 0.5252069 -0.4747931), wk = 0.0028902 k( 179) = ( 0.4684914 0.5315086 -0.4684914), wk = 0.0028902 k( 180) = ( 0.4621897 0.5378103 -0.4621897), wk = 0.0028902 k( 181) = ( 0.4558880 0.5441120 -0.4558880), wk = 0.0028902 k( 182) = ( 0.4495862 0.5504138 -0.4495862), wk = 0.0028902 k( 183) = ( 0.4432845 0.5567155 -0.4432845), wk = 0.0028902 k( 184) = ( 0.4369828 0.5630172 -0.4369828), wk = 0.0028902 k( 185) = ( 0.4306811 0.5693189 -0.4306811), wk = 0.0028902 k( 186) = ( 0.4243794 0.5756206 -0.4243794), wk = 0.0028902 k( 187) = ( 0.4180777 0.5819224 -0.4180776), wk = 0.0028902 k( 188) = ( 0.4117759 0.5882241 -0.4117759), wk = 0.0028902 k( 189) = ( 0.4054742 0.5945258 -0.4054742), wk = 0.0028902 k( 190) = ( 0.3991725 0.6008275 -0.3991725), wk = 0.0028902 k( 191) = ( 0.3928708 0.6071292 -0.3928708), wk = 0.0028902 k( 192) = ( 0.3865691 0.6134310 -0.3865691), wk = 0.0028902 k( 193) = ( 0.3802673 0.6197327 -0.3802673), wk = 0.0028902 k( 194) = ( 0.3739656 0.6260344 -0.3739656), wk = 0.0028902 k( 195) = ( 0.3676639 0.6323361 -0.3676639), wk = 0.0028902 k( 196) = ( 0.3613622 0.6386378 -0.3613622), wk = 0.0028902 k( 197) = ( 0.3550605 0.6449395 -0.3550604), wk = 0.0028902 k( 198) = ( 0.3487587 0.6512413 -0.3487587), wk = 0.0028902 k( 199) = ( 0.3424570 0.6575430 -0.3424570), wk = 0.0028902 k( 200) = ( 0.3361553 0.6638447 -0.3361553), wk = 0.0028902 k( 201) = ( 0.3298536 0.6701464 -0.3298536), wk = 0.0028902 k( 202) = ( 0.3235519 0.6764481 -0.3235519), wk = 0.0028902 k( 203) = ( 0.3172501 0.6827499 -0.3172501), wk = 0.0028902 k( 204) = ( 0.3109484 0.6890516 -0.3109484), wk = 0.0028902 k( 205) = ( 0.3046467 0.6953533 -0.3046467), wk = 0.0028902 k( 206) = ( 0.2983450 0.7016550 -0.2983450), wk = 0.0028902 k( 207) = ( 0.2920433 0.7079567 -0.2920433), wk = 0.0028902 k( 208) = ( 0.2857415 0.7142585 -0.2857415), wk = 0.0028902 k( 209) = ( 0.2794398 0.7205602 -0.2794398), wk = 0.0028902 k( 210) = ( 0.2731381 0.7268619 -0.2731381), wk = 0.0028902 k( 211) = ( 0.2731381 0.7268619 -0.2731381), wk = 0.0028902 k( 212) = ( 0.2521275 0.7094110 -0.2521275), wk = 0.0028902 k( 213) = ( 0.2311169 0.6919601 -0.2311169), wk = 0.0028902 k( 214) = ( 0.2101062 0.6745092 -0.2101062), wk = 0.0028902 k( 215) = ( 0.1890956 0.6570582 -0.1890956), wk = 0.0028902 k( 216) = ( 0.1680850 0.6396073 -0.1680850), wk = 0.0028902 k( 217) = ( 0.1470744 0.6221564 -0.1470744), wk = 0.0028902 k( 218) = ( 0.1260637 0.6047055 -0.1260637), wk = 0.0028902 k( 219) = ( 0.1050531 0.5872546 -0.1050531), wk = 0.0028902 k( 220) = ( 0.0840425 0.5698037 -0.0840425), wk = 0.0028902 k( 221) = ( 0.0630319 0.5523527 -0.0630319), wk = 0.0028902 k( 222) = ( 0.0420213 0.5349018 -0.0420212), wk = 0.0028902 k( 223) = ( 0.0210106 0.5174509 -0.0210106), wk = 0.0028902 k( 224) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028902 k( 225) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028902 k( 226) = ( 0.0062500 0.4937500 0.0062500), wk = 0.0028902 k( 227) = ( 0.0125000 0.4875000 0.0125000), wk = 0.0028902 k( 228) = ( 0.0187500 0.4812500 0.0187500), wk = 0.0028902 k( 229) = ( 0.0250000 0.4750000 0.0250000), wk = 0.0028902 k( 230) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0028902 k( 231) = ( 0.0375000 0.4625000 0.0375000), wk = 0.0028902 k( 232) = ( 0.0437500 0.4562500 0.0437500), wk = 0.0028902 k( 233) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0028902 k( 234) = ( 0.0562500 0.4437500 0.0562500), wk = 0.0028902 k( 235) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0028902 k( 236) = ( 0.0687500 0.4312500 0.0687500), wk = 0.0028902 k( 237) = ( 0.0750000 0.4250000 0.0750000), wk = 0.0028902 k( 238) = ( 0.0812500 0.4187500 0.0812500), wk = 0.0028902 k( 239) = ( 0.0875000 0.4125000 0.0875000), wk = 0.0028902 k( 240) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0028902 k( 241) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0028902 k( 242) = ( 0.1062500 0.3937500 0.1062500), wk = 0.0028902 k( 243) = ( 0.1125000 0.3875000 0.1125000), wk = 0.0028902 k( 244) = ( 0.1187500 0.3812500 0.1187500), wk = 0.0028902 k( 245) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0028902 k( 246) = ( 0.1312500 0.3687500 0.1312500), wk = 0.0028902 k( 247) = ( 0.1375000 0.3625000 0.1375000), wk = 0.0028902 k( 248) = ( 0.1437500 0.3562500 0.1437500), wk = 0.0028902 k( 249) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0028902 k( 250) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0028902 k( 251) = ( 0.1625000 0.3375000 0.1625000), wk = 0.0028902 k( 252) = ( 0.1687500 0.3312500 0.1687500), wk = 0.0028902 k( 253) = ( 0.1750000 0.3250000 0.1750000), wk = 0.0028902 k( 254) = ( 0.1812500 0.3187500 0.1812500), wk = 0.0028902 k( 255) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0028902 k( 256) = ( 0.1937500 0.3062500 0.1937500), wk = 0.0028902 k( 257) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0028902 k( 258) = ( 0.2062500 0.2937500 0.2062500), wk = 0.0028902 k( 259) = ( 0.2125000 0.2875000 0.2125000), wk = 0.0028902 k( 260) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0028902 k( 261) = ( 0.2250000 0.2750000 0.2250000), wk = 0.0028902 k( 262) = ( 0.2312500 0.2687500 0.2312500), wk = 0.0028902 k( 263) = ( 0.2375000 0.2625000 0.2375000), wk = 0.0028902 k( 264) = ( 0.2437500 0.2562500 0.2437500), wk = 0.0028902 k( 265) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028902 k( 266) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028902 k( 267) = ( 0.2678571 0.2678571 0.2288374), wk = 0.0028902 k( 268) = ( 0.2857143 0.2857143 0.2076748), wk = 0.0028902 k( 269) = ( 0.3035714 0.3035714 0.1865122), wk = 0.0028902 k( 270) = ( 0.3214286 0.3214286 0.1653497), wk = 0.0028902 k( 271) = ( 0.3392857 0.3392857 0.1441871), wk = 0.0028902 k( 272) = ( 0.3571429 0.3571429 0.1230245), wk = 0.0028902 k( 273) = ( 0.3750000 0.3750000 0.1018619), wk = 0.0028902 k( 274) = ( 0.3928571 0.3928571 0.0806993), wk = 0.0028902 k( 275) = ( 0.4107143 0.4107143 0.0595367), wk = 0.0028902 k( 276) = ( 0.4285714 0.4285714 0.0383741), wk = 0.0028902 k( 277) = ( 0.4464286 0.4464286 0.0172115), wk = 0.0028902 k( 278) = ( 0.4642857 0.4642857 -0.0039510), wk = 0.0028902 k( 279) = ( 0.4821429 0.4821429 -0.0251136), wk = 0.0028902 k( 280) = ( 0.5000000 0.5000000 -0.0462762), wk = 0.0028902 k( 281) = ( 0.5000000 0.5000000 -0.0462762), wk = 0.0028902 k( 282) = ( 0.5000000 0.5000000 -0.0551728), wk = 0.0028902 k( 283) = ( 0.5000000 0.5000000 -0.0640693), wk = 0.0028902 k( 284) = ( 0.5000000 0.5000000 -0.0729658), wk = 0.0028902 k( 285) = ( 0.5000000 0.5000000 -0.0818624), wk = 0.0028902 k( 286) = ( 0.5000000 0.5000000 -0.0907589), wk = 0.0028902 k( 287) = ( 0.5000000 0.5000000 -0.0996555), wk = 0.0028902 k( 288) = ( 0.5000000 0.5000000 -0.1085520), wk = 0.0028902 k( 289) = ( 0.5000000 0.5000000 -0.1174486), wk = 0.0028902 k( 290) = ( 0.5000000 0.5000000 -0.1263451), wk = 0.0028902 k( 291) = ( 0.5000000 0.5000000 -0.1352417), wk = 0.0028902 k( 292) = ( 0.5000000 0.5000000 -0.1441382), wk = 0.0028902 k( 293) = ( 0.5000000 0.5000000 -0.1530347), wk = 0.0028902 k( 294) = ( 0.5000000 0.5000000 -0.1619313), wk = 0.0028902 k( 295) = ( 0.5000000 0.5000000 -0.1708278), wk = 0.0028902 k( 296) = ( 0.5000000 0.5000000 -0.1797244), wk = 0.0028902 k( 297) = ( 0.5000000 0.5000000 -0.1886209), wk = 0.0028902 k( 298) = ( 0.5000000 0.5000000 -0.1975175), wk = 0.0028902 k( 299) = ( 0.5000000 0.5000000 -0.2064140), wk = 0.0028902 k( 300) = ( 0.5000000 0.5000000 -0.2153106), wk = 0.0028902 k( 301) = ( 0.5000000 0.5000000 -0.2242071), wk = 0.0028902 k( 302) = ( 0.5000000 0.5000000 -0.2331037), wk = 0.0028902 k( 303) = ( 0.5000000 0.5000000 -0.2420002), wk = 0.0028902 k( 304) = ( 0.5000000 0.5000000 -0.2508967), wk = 0.0028902 k( 305) = ( 0.5000000 0.5000000 -0.2597933), wk = 0.0028902 k( 306) = ( 0.5000000 0.5000000 -0.2686898), wk = 0.0028902 k( 307) = ( 0.5000000 0.5000000 -0.2775864), wk = 0.0028902 k( 308) = ( 0.5000000 0.5000000 -0.2864829), wk = 0.0028902 k( 309) = ( 0.5000000 0.5000000 -0.2953795), wk = 0.0028902 k( 310) = ( 0.5000000 0.5000000 -0.3042760), wk = 0.0028902 k( 311) = ( 0.5000000 0.5000000 -0.3131725), wk = 0.0028902 k( 312) = ( 0.5000000 0.5000000 -0.3220691), wk = 0.0028902 k( 313) = ( 0.5000000 0.5000000 -0.3309656), wk = 0.0028902 k( 314) = ( 0.5000000 0.5000000 -0.3398622), wk = 0.0028902 k( 315) = ( 0.5000000 0.5000000 -0.3487587), wk = 0.0028902 k( 316) = ( 0.5000000 0.5000000 -0.3576553), wk = 0.0028902 k( 317) = ( 0.5000000 0.5000000 -0.3665518), wk = 0.0028902 k( 318) = ( 0.5000000 0.5000000 -0.3754484), wk = 0.0028902 k( 319) = ( 0.5000000 0.5000000 -0.3843449), wk = 0.0028902 k( 320) = ( 0.5000000 0.5000000 -0.3932415), wk = 0.0028902 k( 321) = ( 0.5000000 0.5000000 -0.4021380), wk = 0.0028902 k( 322) = ( 0.5000000 0.5000000 -0.4110345), wk = 0.0028902 k( 323) = ( 0.5000000 0.5000000 -0.4199311), wk = 0.0028902 k( 324) = ( 0.5000000 0.5000000 -0.4288276), wk = 0.0028902 k( 325) = ( 0.5000000 0.5000000 -0.4377242), wk = 0.0028902 k( 326) = ( 0.5000000 0.5000000 -0.4466207), wk = 0.0028902 k( 327) = ( 0.5000000 0.5000000 -0.4555173), wk = 0.0028902 k( 328) = ( 0.5000000 0.5000000 -0.4644138), wk = 0.0028902 k( 329) = ( 0.5000000 0.5000000 -0.4733104), wk = 0.0028902 k( 330) = ( 0.5000000 0.5000000 -0.4822069), wk = 0.0028902 k( 331) = ( 0.5000000 0.5000000 -0.4911034), wk = 0.0028902 k( 332) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028902 k( 333) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028902 k( 334) = ( 0.0192308 0.0192308 0.4807692), wk = 0.0028902 k( 335) = ( 0.0384615 0.0384615 0.4615385), wk = 0.0028902 k( 336) = ( 0.0576923 0.0576923 0.4423077), wk = 0.0028902 k( 337) = ( 0.0769231 0.0769231 0.4230769), wk = 0.0028902 k( 338) = ( 0.0961538 0.0961538 0.4038461), wk = 0.0028902 k( 339) = ( 0.1153846 0.1153846 0.3846154), wk = 0.0028902 k( 340) = ( 0.1346154 0.1346154 0.3653846), wk = 0.0028902 k( 341) = ( 0.1538461 0.1538461 0.3461538), wk = 0.0028902 k( 342) = ( 0.1730769 0.1730769 0.3269231), wk = 0.0028902 k( 343) = ( 0.1923077 0.1923077 0.3076923), wk = 0.0028902 k( 344) = ( 0.2115385 0.2115385 0.2884615), wk = 0.0028902 k( 345) = ( 0.2307692 0.2307692 0.2692308), wk = 0.0028902 k( 346) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028902 Dense grid: 42673 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 28913 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 212, 44) NL pseudopotentials 0.21 Mb ( 106, 131) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1186) G-vector shells 0.00 Mb ( 570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 212, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 131, 2, 44) The potential is recalculated from file : ./BaxFeAsx2.save/charge-density.dat Starting wfc are 62 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.6 secs Computing kpt #: 2 total cpu time spent up to now is 4.4 secs Computing kpt #: 3 total cpu time spent up to now is 5.3 secs Computing kpt #: 4 total cpu time spent up to now is 6.0 secs Computing kpt #: 5 total cpu time spent up to now is 6.6 secs Computing kpt #: 6 total cpu time spent up to now is 7.3 secs Computing kpt #: 7 total cpu time spent up to now is 8.0 secs Computing kpt #: 8 total cpu time spent up to now is 8.5 secs Computing kpt #: 9 total cpu time spent up to now is 9.1 secs Computing kpt #: 10 total cpu time spent up to now is 9.7 secs Computing kpt #: 11 total cpu time spent up to now is 10.2 secs Computing kpt #: 12 total cpu time spent up to now is 10.9 secs Computing kpt #: 13 total cpu time spent up to now is 11.4 secs Computing kpt #: 14 total cpu time spent up to now is 12.0 secs Computing kpt #: 15 total cpu time spent up to now is 12.5 secs Computing kpt #: 16 total cpu time spent up to now is 13.1 secs Computing kpt #: 17 total cpu time spent up to now is 13.6 secs Computing kpt #: 18 total cpu time spent up to now is 14.2 secs Computing kpt #: 19 total cpu time spent up to now is 14.7 secs Computing kpt #: 20 total cpu time spent up to now is 15.3 secs Computing kpt #: 21 total cpu time spent up to now is 15.8 secs Computing kpt #: 22 total cpu time spent up to now is 16.4 secs Computing kpt #: 23 total cpu time spent up to now is 16.9 secs Computing kpt #: 24 total cpu time spent up to now is 17.4 secs Computing kpt #: 25 total cpu time spent up to now is 18.0 secs Computing kpt #: 26 total cpu time spent up to now is 18.5 secs Computing kpt #: 27 total cpu time spent up to now is 19.0 secs Computing kpt #: 28 total cpu time spent up to now is 19.6 secs Computing kpt #: 29 total cpu time spent up to now is 20.1 secs Computing kpt #: 30 total cpu time spent up to now is 20.6 secs Computing kpt #: 31 total cpu time spent up to now is 21.2 secs Computing kpt #: 32 total cpu time spent up to now is 21.7 secs Computing kpt #: 33 total cpu time spent up to now is 22.2 secs Computing kpt #: 34 total cpu time spent up to now is 22.8 secs Computing kpt #: 35 total cpu time spent up to now is 23.3 secs Computing kpt #: 36 total cpu time spent up to now is 23.8 secs Computing kpt #: 37 total cpu time spent up to now is 24.4 secs Computing kpt #: 38 total cpu time spent up to now is 24.9 secs Computing kpt #: 39 total cpu time spent up to now is 25.4 secs Computing kpt #: 40 total cpu time spent up to now is 26.0 secs Computing kpt #: 41 total cpu time spent up to now is 26.5 secs Computing kpt #: 42 total cpu time spent up to now is 27.0 secs Computing kpt #: 43 total cpu time spent up to now is 27.6 secs Computing kpt #: 44 total cpu time spent up to now is 28.1 secs Computing kpt #: 45 total cpu time spent up to now is 28.6 secs Computing kpt #: 46 total cpu time spent up to now is 29.1 secs Computing kpt #: 47 total cpu time spent up to now is 29.7 secs Computing kpt #: 48 total cpu time spent up to now is 30.2 secs Computing kpt #: 49 total cpu time spent up to now is 30.7 secs Computing kpt #: 50 total cpu time spent up to now is 31.2 secs Computing kpt #: 51 total cpu time spent up to now is 31.7 secs Computing kpt #: 52 total cpu time spent up to now is 32.2 secs Computing kpt #: 53 total cpu time spent up to now is 32.7 secs Computing kpt #: 54 total cpu time spent up to now is 33.2 secs Computing kpt #: 55 total cpu time spent up to now is 33.6 secs Computing kpt #: 56 total cpu time spent up to now is 34.1 secs Computing kpt #: 57 total cpu time spent up to now is 34.6 secs Computing kpt #: 58 total cpu time spent up to now is 35.1 secs Computing kpt #: 59 total cpu time spent up to now is 35.5 secs Computing kpt #: 60 total cpu time spent up to now is 36.0 secs Computing kpt #: 61 total cpu time spent up to now is 36.5 secs Computing kpt #: 62 total cpu time spent up to now is 37.0 secs Computing kpt #: 63 total cpu time spent up to now is 37.5 secs Computing kpt #: 64 total cpu time spent up to now is 38.0 secs Computing kpt #: 65 total cpu time spent up to now is 38.4 secs Computing kpt #: 66 total cpu time spent up to now is 38.9 secs Computing kpt #: 67 total cpu time spent up to now is 39.4 secs Computing kpt #: 68 total cpu time spent up to now is 39.9 secs Computing kpt #: 69 total cpu time spent up to now is 40.4 secs Computing kpt #: 70 total cpu time spent up to now is 40.9 secs Computing kpt #: 71 total cpu time spent up to now is 41.4 secs Computing kpt #: 72 total cpu time spent up to now is 41.9 secs Computing kpt #: 73 total cpu time spent up to now is 42.4 secs Computing kpt #: 74 total cpu time spent up to now is 42.9 secs Computing kpt #: 75 total cpu time spent up to now is 43.5 secs Computing kpt #: 76 total cpu time spent up to now is 44.0 secs Computing kpt #: 77 total cpu time spent up to now is 44.5 secs Computing kpt #: 78 total cpu time spent up to now is 45.0 secs Computing kpt #: 79 total cpu time spent up to now is 45.5 secs Computing kpt #: 80 total cpu time spent up to now is 46.1 secs Computing kpt #: 81 total cpu time spent up to now is 46.6 secs Computing kpt #: 82 total cpu time spent up to now is 47.1 secs Computing kpt #: 83 total cpu time spent up to now is 47.7 secs Computing kpt #: 84 total cpu time spent up to now is 48.2 secs Computing kpt #: 85 total cpu time spent up to now is 48.7 secs Computing kpt #: 86 total cpu time spent up to now is 49.3 secs Computing kpt #: 87 total cpu time spent up to now is 49.8 secs Computing kpt #: 88 total cpu time spent up to now is 50.4 secs Computing kpt #: 89 total cpu time spent up to now is 50.9 secs Computing kpt #: 90 total cpu time spent up to now is 51.6 secs Computing kpt #: 91 total cpu time spent up to now is 52.2 secs Computing kpt #: 92 total cpu time spent up to now is 52.9 secs Computing kpt #: 93 total cpu time spent up to now is 53.6 secs Computing kpt #: 94 total cpu time spent up to now is 54.3 secs Computing kpt #: 95 total cpu time spent up to now is 55.0 secs Computing kpt #: 96 total cpu time spent up to now is 55.9 secs Computing kpt #: 97 total cpu time spent up to now is 56.7 secs Computing kpt #: 98 total cpu time spent up to now is 57.5 secs Computing kpt #: 99 total cpu time spent up to now is 58.2 secs Computing kpt #: 100 total cpu time spent up to now is 58.7 secs Computing kpt #: 101 total cpu time spent up to now is 59.4 secs Computing kpt #: 102 total cpu time spent up to now is 60.0 secs Computing kpt #: 103 total cpu time spent up to now is 60.5 secs Computing kpt #: 104 total cpu time spent up to now is 61.1 secs Computing kpt #: 105 total cpu time spent up to now is 61.9 secs Computing kpt #: 106 total cpu time spent up to now is 62.8 secs Computing kpt #: 107 total cpu time spent up to now is 63.4 secs Computing kpt #: 108 total cpu time spent up to now is 64.0 secs Computing kpt #: 109 total cpu time spent up to now is 64.5 secs Computing kpt #: 110 total cpu time spent up to now is 65.1 secs Computing kpt #: 111 total cpu time spent up to now is 65.6 secs Computing kpt #: 112 total cpu time spent up to now is 66.1 secs Computing kpt #: 113 total cpu time spent up to now is 66.6 secs Computing kpt #: 114 total cpu time spent up to now is 67.2 secs Computing kpt #: 115 total cpu time spent up to now is 67.7 secs Computing kpt #: 116 total cpu time spent up to now is 68.2 secs Computing kpt #: 117 total cpu time spent up to now is 68.8 secs Computing kpt #: 118 total cpu time spent up to now is 69.3 secs Computing kpt #: 119 total cpu time spent up to now is 69.8 secs Computing kpt #: 120 total cpu time spent up to now is 70.3 secs Computing kpt #: 121 total cpu time spent up to now is 70.9 secs Computing kpt #: 122 total cpu time spent up to now is 71.4 secs Computing kpt #: 123 total cpu time spent up to now is 71.9 secs Computing kpt #: 124 total cpu time spent up to now is 72.4 secs Computing kpt #: 125 total cpu time spent up to now is 73.0 secs Computing kpt #: 126 total cpu time spent up to now is 73.5 secs Computing kpt #: 127 total cpu time spent up to now is 74.1 secs Computing kpt #: 128 total cpu time spent up to now is 74.6 secs Computing kpt #: 129 total cpu time spent up to now is 75.3 secs Computing kpt #: 130 total cpu time spent up to now is 76.1 secs Computing kpt #: 131 total cpu time spent up to now is 76.9 secs Computing kpt #: 132 total cpu time spent up to now is 77.7 secs Computing kpt #: 133 total cpu time spent up to now is 78.7 secs Computing kpt #: 134 total cpu time spent up to now is 79.7 secs Computing kpt #: 135 total cpu time spent up to now is 80.6 secs Computing kpt #: 136 total cpu time spent up to now is 81.6 secs Computing kpt #: 137 total cpu time spent up to now is 82.6 secs Computing kpt #: 138 total cpu time spent up to now is 83.5 secs Computing kpt #: 139 total cpu time spent up to now is 84.4 secs Computing kpt #: 140 total cpu time spent up to now is 85.3 secs Computing kpt #: 141 total cpu time spent up to now is 86.1 secs Computing kpt #: 142 total cpu time spent up to now is 87.0 secs Computing kpt #: 143 total cpu time spent up to now is 88.0 secs Computing kpt #: 144 total cpu time spent up to now is 88.9 secs Computing kpt #: 145 total cpu time spent up to now is 89.9 secs Computing kpt #: 146 total cpu time spent up to now is 90.6 secs Computing kpt #: 147 total cpu time spent up to now is 91.3 secs Computing kpt #: 148 total cpu time spent up to now is 92.0 secs Computing kpt #: 149 total cpu time spent up to now is 92.7 secs Computing kpt #: 150 total cpu time spent up to now is 93.3 secs Computing kpt #: 151 total cpu time spent up to now is 93.9 secs Computing kpt #: 152 total cpu time spent up to now is 94.5 secs Computing kpt #: 153 total cpu time spent up to now is 95.1 secs Computing kpt #: 154 total cpu time spent up to now is 95.9 secs Computing kpt #: 155 total cpu time spent up to now is 96.5 secs Computing kpt #: 156 total cpu time spent up to now is 97.0 secs Computing kpt #: 157 total cpu time spent up to now is 97.6 secs Computing kpt #: 158 total cpu time spent up to now is 98.2 secs Computing kpt #: 159 total cpu time spent up to now is 98.8 secs Computing kpt #: 160 total cpu time spent up to now is 99.4 secs Computing kpt #: 161 total cpu time spent up to now is 100.0 secs Computing kpt #: 162 total cpu time spent up to now is 100.5 secs Computing kpt #: 163 total cpu time spent up to now is 101.0 secs Computing kpt #: 164 total cpu time spent up to now is 101.6 secs Computing kpt #: 165 total cpu time spent up to now is 102.1 secs Computing kpt #: 166 total cpu time spent up to now is 102.7 secs Computing kpt #: 167 total cpu time spent up to now is 103.3 secs Computing kpt #: 168 total cpu time spent up to now is 103.8 secs Computing kpt #: 169 total cpu time spent up to now is 104.4 secs Computing kpt #: 170 total cpu time spent up to now is 104.9 secs Computing kpt #: 171 total cpu time spent up to now is 105.5 secs Computing kpt #: 172 total cpu time spent up to now is 106.0 secs Computing kpt #: 173 total cpu time spent up to now is 106.6 secs Computing kpt #: 174 total cpu time spent up to now is 107.1 secs Computing kpt #: 175 total cpu time spent up to now is 107.6 secs Computing kpt #: 176 total cpu time spent up to now is 108.2 secs Computing kpt #: 177 total cpu time spent up to now is 108.7 secs Computing kpt #: 178 total cpu time spent up to now is 109.3 secs Computing kpt #: 179 total cpu time spent up to now is 109.9 secs Computing kpt #: 180 total cpu time spent up to now is 110.4 secs Computing kpt #: 181 total cpu time spent up to now is 111.0 secs Computing kpt #: 182 total cpu time spent up to now is 111.5 secs Computing kpt #: 183 total cpu time spent up to now is 112.1 secs Computing kpt #: 184 total cpu time spent up to now is 112.6 secs Computing kpt #: 185 total cpu time spent up to now is 113.2 secs Computing kpt #: 186 total cpu time spent up to now is 113.8 secs Computing kpt #: 187 total cpu time spent up to now is 114.3 secs Computing kpt #: 188 total cpu time spent up to now is 114.9 secs Computing kpt #: 189 total cpu time spent up to now is 115.5 secs Computing kpt #: 190 total cpu time spent up to now is 116.0 secs Computing kpt #: 191 total cpu time spent up to now is 116.7 secs Computing kpt #: 192 total cpu time spent up to now is 117.3 secs Computing kpt #: 193 total cpu time spent up to now is 117.9 secs Computing kpt #: 194 total cpu time spent up to now is 118.6 secs Computing kpt #: 195 total cpu time spent up to now is 119.2 secs Computing kpt #: 196 total cpu time spent up to now is 119.9 secs Computing kpt #: 197 total cpu time spent up to now is 120.5 secs Computing kpt #: 198 total cpu time spent up to now is 121.1 secs Computing kpt #: 199 total cpu time spent up to now is 121.7 secs Computing kpt #: 200 total cpu time spent up to now is 122.3 secs Computing kpt #: 201 total cpu time spent up to now is 122.9 secs Computing kpt #: 202 total cpu time spent up to now is 123.4 secs Computing kpt #: 203 total cpu time spent up to now is 124.0 secs Computing kpt #: 204 total cpu time spent up to now is 124.5 secs Computing kpt #: 205 total cpu time spent up to now is 125.1 secs Computing kpt #: 206 total cpu time spent up to now is 125.6 secs Computing kpt #: 207 total cpu time spent up to now is 126.3 secs Computing kpt #: 208 total cpu time spent up to now is 126.9 secs Computing kpt #: 209 total cpu time spent up to now is 127.6 secs Computing kpt #: 210 total cpu time spent up to now is 128.2 secs Computing kpt #: 211 total cpu time spent up to now is 128.8 secs Computing kpt #: 212 total cpu time spent up to now is 129.5 secs Computing kpt #: 213 total cpu time spent up to now is 130.3 secs Computing kpt #: 214 total cpu time spent up to now is 131.1 secs Computing kpt #: 215 total cpu time spent up to now is 132.0 secs Computing kpt #: 216 total cpu time spent up to now is 132.9 secs Computing kpt #: 217 total cpu time spent up to now is 133.7 secs Computing kpt #: 218 total cpu time spent up to now is 134.4 secs Computing kpt #: 219 total cpu time spent up to now is 135.1 secs Computing kpt #: 220 total cpu time spent up to now is 135.6 secs Computing kpt #: 221 total cpu time spent up to now is 136.2 secs Computing kpt #: 222 total cpu time spent up to now is 136.7 secs Computing kpt #: 223 total cpu time spent up to now is 137.3 secs Computing kpt #: 224 total cpu time spent up to now is 137.8 secs Computing kpt #: 225 total cpu time spent up to now is 138.3 secs Computing kpt #: 226 total cpu time spent up to now is 138.9 secs Computing kpt #: 227 total cpu time spent up to now is 139.4 secs Computing kpt #: 228 total cpu time spent up to now is 140.1 secs Computing kpt #: 229 total cpu time spent up to now is 140.8 secs Computing kpt #: 230 total cpu time spent up to now is 141.4 secs Computing kpt #: 231 total cpu time spent up to now is 142.0 secs Computing kpt #: 232 total cpu time spent up to now is 142.6 secs Computing kpt #: 233 total cpu time spent up to now is 143.1 secs Computing kpt #: 234 total cpu time spent up to now is 143.7 secs Computing kpt #: 235 total cpu time spent up to now is 144.3 secs Computing kpt #: 236 total cpu time spent up to now is 144.9 secs Computing kpt #: 237 total cpu time spent up to now is 145.4 secs Computing kpt #: 238 total cpu time spent up to now is 146.0 secs Computing kpt #: 239 total cpu time spent up to now is 146.6 secs Computing kpt #: 240 total cpu time spent up to now is 147.1 secs Computing kpt #: 241 total cpu time spent up to now is 147.7 secs Computing kpt #: 242 total cpu time spent up to now is 148.2 secs Computing kpt #: 243 total cpu time spent up to now is 148.8 secs Computing kpt #: 244 total cpu time spent up to now is 149.3 secs Computing kpt #: 245 total cpu time spent up to now is 149.9 secs Computing kpt #: 246 total cpu time spent up to now is 150.4 secs Computing kpt #: 247 total cpu time spent up to now is 150.9 secs Computing kpt #: 248 total cpu time spent up to now is 151.5 secs Computing kpt #: 249 total cpu time spent up to now is 152.0 secs Computing kpt #: 250 total cpu time spent up to now is 152.5 secs Computing kpt #: 251 total cpu time spent up to now is 153.0 secs Computing kpt #: 252 total cpu time spent up to now is 153.5 secs Computing kpt #: 253 total cpu time spent up to now is 154.1 secs Computing kpt #: 254 total cpu time spent up to now is 154.6 secs Computing kpt #: 255 total cpu time spent up to now is 155.1 secs Computing kpt #: 256 total cpu time spent up to now is 155.6 secs Computing kpt #: 257 total cpu time spent up to now is 156.1 secs Computing kpt #: 258 total cpu time spent up to now is 156.6 secs Computing kpt #: 259 total cpu time spent up to now is 157.1 secs Computing kpt #: 260 total cpu time spent up to now is 157.7 secs Computing kpt #: 261 total cpu time spent up to now is 158.2 secs Computing kpt #: 262 total cpu time spent up to now is 158.7 secs Computing kpt #: 263 total cpu time spent up to now is 159.1 secs Computing kpt #: 264 total cpu time spent up to now is 159.6 secs Computing kpt #: 265 total cpu time spent up to now is 160.1 secs Computing kpt #: 266 total cpu time spent up to now is 160.6 secs Computing kpt #: 267 total cpu time spent up to now is 161.1 secs Computing kpt #: 268 total cpu time spent up to now is 161.6 secs Computing kpt #: 269 total cpu time spent up to now is 162.1 secs Computing kpt #: 270 total cpu time spent up to now is 162.6 secs Computing kpt #: 271 total cpu time spent up to now is 163.1 secs Computing kpt #: 272 total cpu time spent up to now is 163.6 secs Computing kpt #: 273 total cpu time spent up to now is 164.1 secs Computing kpt #: 274 total cpu time spent up to now is 164.6 secs Computing kpt #: 275 total cpu time spent up to now is 165.1 secs Computing kpt #: 276 total cpu time spent up to now is 165.5 secs Computing kpt #: 277 total cpu time spent up to now is 166.0 secs Computing kpt #: 278 total cpu time spent up to now is 166.5 secs Computing kpt #: 279 total cpu time spent up to now is 167.0 secs Computing kpt #: 280 total cpu time spent up to now is 167.5 secs Computing kpt #: 281 total cpu time spent up to now is 168.0 secs Computing kpt #: 282 total cpu time spent up to now is 168.5 secs Computing kpt #: 283 total cpu time spent up to now is 169.0 secs Computing kpt #: 284 total cpu time spent up to now is 169.5 secs Computing kpt #: 285 total cpu time spent up to now is 170.0 secs Computing kpt #: 286 total cpu time spent up to now is 170.5 secs Computing kpt #: 287 total cpu time spent up to now is 171.0 secs Computing kpt #: 288 total cpu time spent up to now is 171.5 secs Computing kpt #: 289 total cpu time spent up to now is 172.0 secs Computing kpt #: 290 total cpu time spent up to now is 172.5 secs Computing kpt #: 291 total cpu time spent up to now is 173.0 secs Computing kpt #: 292 total cpu time spent up to now is 173.5 secs Computing kpt #: 293 total cpu time spent up to now is 174.0 secs Computing kpt #: 294 total cpu time spent up to now is 174.5 secs Computing kpt #: 295 total cpu time spent up to now is 175.1 secs Computing kpt #: 296 total cpu time spent up to now is 175.7 secs Computing kpt #: 297 total cpu time spent up to now is 176.4 secs Computing kpt #: 298 total cpu time spent up to now is 176.9 secs Computing kpt #: 299 total cpu time spent up to now is 177.5 secs Computing kpt #: 300 total cpu time spent up to now is 178.0 secs Computing kpt #: 301 total cpu time spent up to now is 178.5 secs Computing kpt #: 302 total cpu time spent up to now is 179.0 secs Computing kpt #: 303 total cpu time spent up to now is 179.5 secs Computing kpt #: 304 total cpu time spent up to now is 180.1 secs Computing kpt #: 305 total cpu time spent up to now is 180.6 secs Computing kpt #: 306 total cpu time spent up to now is 181.1 secs Computing kpt #: 307 total cpu time spent up to now is 181.6 secs Computing kpt #: 308 total cpu time spent up to now is 182.2 secs Computing kpt #: 309 total cpu time spent up to now is 182.7 secs Computing kpt #: 310 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 184.3 secs Computing kpt #: 311 total cpu time spent up to now is 185.0 secs Computing kpt #: 312 total cpu time spent up to now is 185.7 secs Computing kpt #: 313 total cpu time spent up to now is 186.3 secs Computing kpt #: 314 total cpu time spent up to now is 187.0 secs Computing kpt #: 315 total cpu time spent up to now is 187.5 secs Computing kpt #: 316 total cpu time spent up to now is 188.1 secs Computing kpt #: 317 total cpu time spent up to now is 188.6 secs Computing kpt #: 318 total cpu time spent up to now is 189.3 secs Computing kpt #: 319 total cpu time spent up to now is 189.8 secs Computing kpt #: 320 total cpu time spent up to now is 190.4 secs Computing kpt #: 321 total cpu time spent up to now is 190.9 secs Computing kpt #: 322 total cpu time spent up to now is 191.4 secs Computing kpt #: 323 total cpu time spent up to now is 192.0 secs Computing kpt #: 324 total cpu time spent up to now is 192.5 secs Computing kpt #: 325 total cpu time spent up to now is 193.0 secs Computing kpt #: 326 total cpu time spent up to now is 193.6 secs Computing kpt #: 327 total cpu time spent up to now is 194.1 secs Computing kpt #: 328 total cpu time spent up to now is 194.7 secs Computing kpt #: 329 total cpu time spent up to now is 195.2 secs Computing kpt #: 330 total cpu time spent up to now is 195.7 secs Computing kpt #: 331 total cpu time spent up to now is 196.3 secs Computing kpt #: 332 total cpu time spent up to now is 196.8 secs Computing kpt #: 333 total cpu time spent up to now is 197.3 secs Computing kpt #: 334 total cpu time spent up to now is 197.8 secs Computing kpt #: 335 total cpu time spent up to now is 198.3 secs Computing kpt #: 336 total cpu time spent up to now is 199.6 secs Computing kpt #: 337 total cpu time spent up to now is 200.0 secs Computing kpt #: 338 total cpu time spent up to now is 200.5 secs Computing kpt #: 339 total cpu time spent up to now is 201.0 secs Computing kpt #: 340 total cpu time spent up to now is 201.5 secs Computing kpt #: 341 total cpu time spent up to now is 202.0 secs Computing kpt #: 342 total cpu time spent up to now is 202.5 secs Computing kpt #: 343 total cpu time spent up to now is 203.0 secs Computing kpt #: 344 total cpu time spent up to now is 203.5 secs Computing kpt #: 345 total cpu time spent up to now is 204.0 secs Computing kpt #: 346 total cpu time spent up to now is 204.5 secs ethr = 2.78E-08, avg # of iterations = 17.9 total cpu time spent up to now is 204.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3623 PWs) bands (ev): -18.2224 -18.2224 -4.7956 -4.7956 -3.0307 -3.0307 -2.6097 -2.6097 -2.1523 -2.1523 -0.3483 -0.3483 4.8163 4.8163 6.6433 6.6433 6.8950 6.8950 6.9647 6.9647 7.4617 7.4617 7.5823 7.5823 7.8808 7.8808 8.9851 8.9851 9.2843 9.2843 9.9373 9.9373 9.9705 9.9705 10.0373 10.0373 10.1991 10.1991 10.6024 10.6024 12.0430 12.0430 12.3208 12.3208 k = 0.0000 0.0000 0.0222 ( 3623 PWs) bands (ev): -18.2223 -18.2223 -4.7959 -4.7959 -3.0309 -3.0309 -2.6120 -2.6120 -2.1492 -2.1492 -0.3489 -0.3489 4.8181 4.8181 6.6436 6.6436 6.8938 6.8938 6.9636 6.9636 7.4601 7.4601 7.5807 7.5807 7.8815 7.8815 8.9857 8.9857 9.2846 9.2846 9.9365 9.9365 9.9690 9.9690 10.0359 10.0359 10.2000 10.2000 10.6031 10.6031 12.0430 12.0430 12.3120 12.3120 k = 0.0000 0.0000 0.0444 ( 3627 PWs) bands (ev): -18.2220 -18.2220 -4.7965 -4.7965 -3.0316 -3.0316 -2.6186 -2.6186 -2.1401 -2.1401 -0.3506 -0.3506 4.8237 4.8237 6.6446 6.6446 6.8902 6.8902 6.9604 6.9604 7.4550 7.4550 7.5763 7.5763 7.8838 7.8838 8.9874 8.9874 9.2854 9.2854 9.9338 9.9338 9.9646 9.9646 10.0319 10.0319 10.2029 10.2029 10.6046 10.6046 12.0427 12.0427 12.2797 12.2797 k = 0.0000 0.0000 0.0666 ( 3631 PWs) bands (ev): -18.2215 -18.2215 -4.7976 -4.7976 -3.0327 -3.0327 -2.6291 -2.6291 -2.1255 -2.1255 -0.3536 -0.3536 4.8329 4.8329 6.6459 6.6459 6.8832 6.8832 6.9561 6.9561 7.4451 7.4451 7.5706 7.5706 7.8876 7.8876 8.9904 8.9904 9.2867 9.2867 9.9294 9.9294 9.9572 9.9572 10.0255 10.0255 10.2077 10.2077 10.6072 10.6072 12.0402 12.0402 12.2243 12.2243 k = 0.0000 0.0000 0.0888 ( 3635 PWs) bands (ev): -18.2208 -18.2208 -4.7991 -4.7991 -3.0341 -3.0341 -2.6426 -2.6426 -2.1061 -2.1061 -0.3576 -0.3576 4.8456 4.8456 6.6476 6.6476 6.8719 6.8719 6.9520 6.9520 7.4289 7.4289 7.5652 7.5652 7.8929 7.8929 8.9944 8.9944 9.2883 9.2883 9.9229 9.9229 9.9469 9.9469 10.0169 10.0169 10.2144 10.2144 10.6109 10.6109 12.0305 12.0305 12.1619 12.1619 k = 0.0000 0.0000 0.1110 ( 3639 PWs) bands (ev): -18.2199 -18.2199 -4.8010 -4.8010 -3.0360 -3.0360 -2.6587 -2.6587 -2.0826 -2.0826 -0.3628 -0.3628 4.8618 4.8618 6.6496 6.6496 6.8557 6.8557 6.9490 6.9490 7.4050 7.4050 7.5618 7.5618 7.8996 7.8996 8.9996 8.9996 9.2903 9.2903 9.9135 9.9135 9.9342 9.9342 10.0067 10.0067 10.2231 10.2231 10.6155 10.6155 11.9991 11.9991 12.1149 12.1149 k = 0.0000 0.0000 0.1332 ( 3635 PWs) bands (ev): -18.2188 -18.2188 -4.8033 -4.8033 -3.0381 -3.0381 -2.6764 -2.6764 -2.0558 -2.0558 -0.3690 -0.3690 4.8814 4.8814 6.6518 6.6518 6.8348 6.8348 6.9476 6.9476 7.3733 7.3733 7.5609 7.5609 7.9075 7.9075 9.0057 9.0057 9.2925 9.2925 9.8999 9.8999 9.9205 9.9205 9.9949 9.9949 10.2337 10.2337 10.6208 10.6208 11.9374 11.9374 12.0953 12.0953 k = 0.0000 0.0000 0.1554 ( 3635 PWs) bands (ev): -18.2175 -18.2175 -4.8061 -4.8061 -3.0406 -3.0406 -2.6954 -2.6954 -2.0262 -2.0262 -0.3763 -0.3763 4.9042 4.9042 6.6534 6.6534 6.8100 6.8100 6.9476 6.9476 7.3342 7.3342 7.5623 7.5623 7.9166 7.9166 9.0127 9.0127 9.2948 9.2948 9.8809 9.8809 9.9071 9.9071 9.9819 9.9819 10.2461 10.2461 10.6269 10.6269 11.8610 11.8610 12.0889 12.0889 k = 0.0000 0.0000 0.1776 ( 3635 PWs) bands (ev): -18.2161 -18.2161 -4.8093 -4.8093 -3.0434 -3.0434 -2.7151 -2.7151 -1.9944 -1.9944 -0.3844 -0.3844 4.9299 4.9299 6.6534 6.6534 6.7832 6.7832 6.9487 6.9487 7.2885 7.2885 7.5657 7.5657 7.9268 7.9268 9.0205 9.0205 9.2971 9.2971 9.8571 9.8571 9.8938 9.8938 9.9676 9.9676 10.2601 10.2601 10.6335 10.6335 11.7805 11.7805 12.0859 12.0859 k = 0.0000 0.0000 0.1998 ( 3635 PWs) bands (ev): -18.2145 -18.2145 -4.8129 -4.8129 -3.0464 -3.0464 -2.7351 -2.7351 -1.9607 -1.9607 -0.3935 -0.3935 4.9584 4.9584 6.6495 6.6495 6.7574 6.7574 6.9509 6.9509 7.2372 7.2372 7.5705 7.5705 7.9379 7.9379 9.0289 9.0289 9.2993 9.2993 9.8296 9.8296 9.8798 9.8798 9.9522 9.9522 10.2755 10.2755 10.6405 10.6405 11.6995 11.6995 12.0829 12.0829 k = 0.0000 0.0000 0.2220 ( 3629 PWs) bands (ev): -18.2127 -18.2127 -4.8170 -4.8170 -3.0496 -3.0496 -2.7552 -2.7552 -1.9255 -1.9255 -0.4034 -0.4034 4.9893 4.9893 6.6373 6.6373 6.7374 6.7374 6.9538 6.9538 7.1811 7.1811 7.5762 7.5762 7.9499 7.9499 9.0378 9.0378 9.3013 9.3013 9.7995 9.7995 9.8648 9.8648 9.9357 9.9357 10.2922 10.2922 10.6478 10.6478 11.6195 11.6195 12.0786 12.0786 k = 0.0000 0.0000 0.2442 ( 3637 PWs) bands (ev): -18.2107 -18.2107 -4.8214 -4.8214 -3.0530 -3.0530 -2.7751 -2.7751 -1.8891 -1.8891 -0.4140 -0.4140 5.0223 5.0223 6.6135 6.6135 6.7271 6.7271 6.9575 6.9575 7.1208 7.1208 7.5826 7.5826 7.9626 7.9626 9.0469 9.0469 9.3029 9.3029 9.7670 9.7670 9.8486 9.8486 9.9181 9.9181 10.3097 10.3097 10.6551 10.6551 11.5416 11.5416 12.0720 12.0720 k = 0.0000 0.0000 0.2663 ( 3635 PWs) bands (ev): -18.2085 -18.2085 -4.8263 -4.8263 -3.0566 -3.0566 -2.7946 -2.7946 -1.8516 -1.8516 -0.4252 -0.4252 5.0571 5.0571 6.5799 6.5799 6.7254 6.7254 6.9618 6.9618 7.0569 7.0569 7.5893 7.5893 7.9760 7.9760 9.0560 9.0560 9.3038 9.3038 9.7329 9.7329 9.8313 9.8313 9.8998 9.8998 10.3277 10.3277 10.6626 10.6626 11.4663 11.4663 12.0630 12.0630 k = 0.0000 0.0000 0.2885 ( 3627 PWs) bands (ev): -18.2062 -18.2062 -4.8315 -4.8315 -3.0604 -3.0604 -2.8135 -2.8135 -1.8133 -1.8133 -0.4371 -0.4371 5.0931 5.0931 6.5409 6.5409 6.7286 6.7286 6.9666 6.9666 6.9903 6.9903 7.5961 7.5961 7.9900 7.9900 9.0649 9.0649 9.3041 9.3041 9.6973 9.6973 9.8129 9.8129 9.8807 9.8807 10.3461 10.3461 10.6700 10.6700 11.3942 11.3942 12.0514 12.0514 k = 0.0000 0.0000 0.3107 ( 3627 PWs) bands (ev): -18.2038 -18.2038 -4.8372 -4.8372 -3.0644 -3.0644 -2.8316 -2.8316 -1.7744 -1.7744 -0.4493 -0.4493 5.1297 5.1297 6.4992 6.4992 6.7343 6.7343 6.9208 6.9208 6.9723 6.9723 7.6028 7.6028 8.0046 8.0046 9.0733 9.0733 9.3033 9.3033 9.6607 9.6607 9.7937 9.7937 9.8612 9.8612 10.3644 10.3644 10.6771 10.6771 11.3257 11.3257 12.0371 12.0371 k = 0.0000 0.0000 0.3329 ( 3631 PWs) bands (ev): -18.2012 -18.2012 -4.8432 -4.8432 -3.0687 -3.0687 -2.8489 -2.8489 -1.7349 -1.7349 -0.4620 -0.4620 5.1664 5.1664 6.4567 6.4567 6.7413 6.7413 6.8502 6.8502 6.9783 6.9783 7.6092 7.6092 8.0195 8.0195 9.0809 9.0809 9.3014 9.3014 9.6233 9.6233 9.7738 9.7738 9.8412 9.8412 10.3823 10.3823 10.6840 10.6840 11.2614 11.2614 12.0203 12.0203 k = 0.0000 0.0000 0.3551 ( 3637 PWs) bands (ev): -18.1985 -18.1985 -4.8495 -4.8495 -3.0733 -3.0733 -2.8650 -2.8650 -1.6951 -1.6951 -0.4749 -0.4749 5.2023 5.2023 6.4147 6.4147 6.7455 6.7455 6.7816 6.7816 6.9848 6.9848 7.6151 7.6151 8.0348 8.0348 9.0872 9.0872 9.2979 9.2979 9.5854 9.5854 9.7535 9.7535 9.8211 9.8211 10.3995 10.3995 10.6905 10.6905 11.2016 11.2016 12.0010 12.0010 k = 0.0000 0.0000 0.3773 ( 3651 PWs) bands (ev): -18.1957 -18.1957 -4.8561 -4.8561 -3.0784 -3.0784 -2.8798 -2.8798 -1.6551 -1.6551 -0.4880 -0.4880 5.2364 5.2364 6.3747 6.3747 6.6980 6.6980 6.7643 6.7643 6.9918 6.9918 7.6204 7.6204 8.0504 8.0504 9.0921 9.0921 9.2927 9.2927 9.5472 9.5472 9.7332 9.7332 9.8011 9.8011 10.4156 10.4156 10.6965 10.6965 11.1469 11.1469 11.9795 11.9795 k = 0.0000 0.0000 0.3995 ( 3647 PWs) bands (ev): -18.1927 -18.1927 -4.8631 -4.8631 -3.0841 -3.0841 -2.8932 -2.8932 -1.6150 -1.6150 -0.5012 -0.5012 5.2678 5.2678 6.3378 6.3378 6.6245 6.6245 6.7728 6.7728 6.9994 6.9994 7.6250 7.6250 8.0663 8.0663 9.0951 9.0951 9.2854 9.2854 9.5089 9.5089 9.7132 9.7132 9.7812 9.7812 10.4303 10.4303 10.7022 10.7022 11.0977 11.0977 11.9559 11.9559 k = 0.0000 0.0000 0.4217 ( 3637 PWs) bands (ev): -18.1897 -18.1897 -4.8703 -4.8703 -3.0905 -3.0905 -2.9049 -2.9049 -1.5749 -1.5749 -0.5143 -0.5143 5.2952 5.2952 6.3053 6.3053 6.5494 6.5494 6.7829 6.7829 7.0074 7.0074 7.6288 7.6288 8.0823 8.0823 9.0960 9.0960 9.2757 9.2757 9.4706 9.4706 9.6940 9.6940 9.7619 9.7619 10.4433 10.4433 10.7075 10.7075 11.0543 11.0543 11.9302 11.9302 k = 0.0000 0.0000 0.4439 ( 3637 PWs) bands (ev): -18.1865 -18.1865 -4.8777 -4.8777 -3.0976 -3.0976 -2.9149 -2.9149 -1.5349 -1.5349 -0.5273 -0.5273 5.3173 5.3173 6.2784 6.2784 6.4739 6.4739 6.7934 6.7934 7.0159 7.0159 7.6318 7.6318 8.0983 8.0983 9.0943 9.0943 9.2633 9.2633 9.4326 9.4326 9.6757 9.6757 9.7431 9.7431 10.4543 10.4543 10.7123 10.7123 11.0172 11.0172 11.9023 11.9023 k = 0.0000 0.0000 0.4661 ( 3637 PWs) bands (ev): -18.1833 -18.1833 -4.8853 -4.8853 -3.1057 -3.1057 -2.9231 -2.9231 -1.4952 -1.4952 -0.5401 -0.5401 5.3330 5.3330 6.2581 6.2581 6.3989 6.3989 6.8042 6.8042 7.0248 7.0248 7.6339 7.6339 8.1143 8.1143 9.0900 9.0900 9.2481 9.2481 9.3948 9.3948 9.6584 9.6584 9.7252 9.7252 10.4631 10.4631 10.7167 10.7167 10.9865 10.9865 11.8721 11.8721 k = 0.0000 0.0000 0.4883 ( 3629 PWs) bands (ev): -18.1800 -18.1800 -4.8931 -4.8931 -3.1146 -3.1146 -2.9294 -2.9294 -1.4559 -1.4559 -0.5525 -0.5525 5.3413 5.3413 6.2437 6.2437 6.3262 6.3262 6.8148 6.8148 7.0341 7.0341 7.6352 7.6352 8.1302 8.1302 9.0827 9.0827 9.2299 9.2299 9.3574 9.3574 9.6423 9.6423 9.7086 9.7086 10.4695 10.4695 10.7207 10.7207 10.9625 10.9625 11.8391 11.8391 k = 0.0000 0.0000 0.5105 ( 3617 PWs) bands (ev): -18.1766 -18.1766 -4.9010 -4.9010 -3.1242 -3.1242 -2.9340 -2.9340 -1.4171 -1.4171 -0.5645 -0.5645 5.3419 5.3419 6.2217 6.2217 6.2700 6.2700 6.8254 6.8254 7.0437 7.0437 7.6358 7.6358 8.1459 8.1459 9.0726 9.0726 9.2087 9.2087 9.3206 9.3206 9.6270 9.6270 9.6936 9.6936 10.4735 10.4735 10.7244 10.7244 10.9450 10.9450 11.8030 11.8030 k = 0.0000 0.0000 0.5327 ( 3617 PWs) bands (ev): -18.1732 -18.1732 -4.9091 -4.9091 -3.1346 -3.1346 -2.9368 -2.9368 -1.3789 -1.3789 -0.5760 -0.5760 5.3348 5.3348 6.1617 6.1617 6.2609 6.2609 6.8355 6.8355 7.0536 7.0536 7.6358 7.6358 8.1612 8.1612 9.0595 9.0595 9.1848 9.1848 9.2842 9.2842 9.6124 9.6124 9.6806 9.6806 10.4748 10.4748 10.7278 10.7278 10.9339 10.9339 11.7632 11.7632 k = 0.0000 0.0000 0.5549 ( 3621 PWs) bands (ev): -18.1697 -18.1697 -4.9171 -4.9171 -3.1456 -3.1456 -2.9382 -2.9382 -1.3415 -1.3415 -0.5870 -0.5870 5.3208 5.3208 6.0903 6.0903 6.2715 6.2715 6.8450 6.8450 7.0636 7.0636 7.6354 7.6354 8.1761 8.1761 9.0437 9.0437 9.1584 9.1584 9.2484 9.2484 9.5980 9.5980 9.6698 9.6698 10.4734 10.4734 10.7310 10.7310 10.9288 10.9288 11.7189 11.7189 k = 0.0000 0.0000 0.5771 ( 3621 PWs) bands (ev): -18.1662 -18.1662 -4.9252 -4.9252 -3.1569 -3.1569 -2.9382 -2.9382 -1.3049 -1.3049 -0.5972 -0.5972 5.3009 5.3009 6.0181 6.0181 6.2903 6.2903 6.8537 6.8537 7.0738 7.0738 7.6349 7.6349 8.1904 8.1904 9.0253 9.0253 9.1298 9.1298 9.2132 9.2132 9.5837 9.5837 9.6616 9.6616 10.4694 10.4694 10.7340 10.7340 10.9293 10.9293 11.6696 11.6696 k = 0.0000 0.0000 0.5993 ( 3619 PWs) bands (ev): -18.1626 -18.1626 -4.9333 -4.9333 -3.1684 -3.1684 -2.9371 -2.9371 -1.2694 -1.2694 -0.6068 -0.6068 5.2767 5.2767 5.9466 5.9466 6.3146 6.3146 6.8614 6.8614 7.0840 7.0840 7.6346 7.6346 8.2041 8.2041 9.0048 9.0048 9.0995 9.0995 9.1787 9.1787 9.5694 9.5694 9.6556 9.6556 10.4627 10.4627 10.7367 10.7367 10.9348 10.9348 11.6147 11.6147 k = 0.0000 0.0000 0.6215 ( 3625 PWs) bands (ev): -18.1591 -18.1591 -4.9414 -4.9414 -3.1800 -3.1800 -2.9350 -2.9350 -1.2349 -1.2349 -0.6155 -0.6155 5.2493 5.2493 5.8760 5.8760 6.3427 6.3427 6.8678 6.8678 7.0942 7.0942 7.6349 7.6349 8.2170 8.2170 8.9824 8.9824 9.0676 9.0676 9.1448 9.1448 9.5553 9.5553 9.6518 9.6518 10.4535 10.4535 10.7392 10.7392 10.9446 10.9446 11.5537 11.5537 k = 0.0000 0.0000 0.6437 ( 3629 PWs) bands (ev): -18.1555 -18.1555 -4.9493 -4.9493 -3.1916 -3.1916 -2.9321 -2.9321 -1.2017 -1.2017 -0.6234 -0.6234 5.2202 5.2202 5.8068 5.8068 6.3731 6.3731 6.8727 6.8727 7.1044 7.1044 7.6360 7.6360 8.2290 8.2290 8.9586 8.9586 9.0348 9.0348 9.1116 9.1116 9.5415 9.5415 9.6497 9.6497 10.4418 10.4418 10.7414 10.7414 10.9579 10.9579 11.4864 11.4864 k = 0.0000 0.0000 0.6659 ( 3625 PWs) bands (ev): -18.1520 -18.1520 -4.9572 -4.9572 -3.2031 -3.2031 -2.9285 -2.9285 -1.1698 -1.1698 -0.6304 -0.6304 5.1903 5.1903 5.7391 5.7391 6.4045 6.4045 6.8758 6.8758 7.1143 7.1143 7.6386 7.6386 8.2401 8.2401 8.9337 8.9337 9.0013 9.0013 9.0792 9.0792 9.5282 9.5282 9.6491 9.6491 10.4278 10.4278 10.7433 10.7433 10.9737 10.9737 11.4128 11.4128 k = 0.0000 0.0000 0.6881 ( 3629 PWs) bands (ev): -18.1485 -18.1485 -4.9649 -4.9649 -3.2143 -3.2143 -2.9244 -2.9244 -1.1393 -1.1393 -0.6365 -0.6365 5.1607 5.1607 5.6729 5.6729 6.4358 6.4358 6.8769 6.8769 7.1240 7.1240 7.6427 7.6427 8.2501 8.2501 8.9082 8.9082 8.9674 8.9674 9.0478 9.0478 9.5156 9.5156 9.6498 9.6498 10.4115 10.4115 10.7448 10.7448 10.9910 10.9910 11.3333 11.3333 k = 0.0000 0.0000 0.7103 ( 3629 PWs) bands (ev): -18.1450 -18.1450 -4.9724 -4.9724 -3.2251 -3.2251 -2.9199 -2.9199 -1.1103 -1.1103 -0.6417 -0.6417 5.1321 5.1321 5.6086 5.6086 6.4661 6.4661 6.8757 6.8757 7.1334 7.1334 7.6489 7.6489 8.2591 8.2591 8.8824 8.8824 8.9334 8.9334 9.0171 9.0171 9.5038 9.5038 9.6515 9.6515 10.3931 10.3931 10.7459 10.7459 11.0087 11.0087 11.2485 11.2485 k = 0.0000 0.0000 0.7325 ( 3626 PWs) bands (ev): -18.1415 -18.1415 -4.9798 -4.9798 -3.2356 -3.2356 -2.9150 -2.9150 -1.0830 -1.0830 -0.6458 -0.6458 5.1051 5.1051 5.5461 5.5461 6.4946 6.4946 6.8722 6.8722 7.1426 7.1426 7.6574 7.6574 8.2670 8.2670 8.8564 8.8564 8.8996 8.8996 8.9874 8.9874 9.4931 9.4931 9.6540 9.6540 10.3727 10.3727 10.7467 10.7467 11.0253 11.0253 11.1594 11.1594 k = 0.0000 0.0000 0.7546 ( 3624 PWs) bands (ev): -18.1382 -18.1382 -4.9869 -4.9869 -3.2457 -3.2457 -2.9100 -2.9100 -1.0573 -1.0573 -0.6490 -0.6490 5.0804 5.0804 5.4855 5.4855 6.5207 6.5207 6.8662 6.8662 7.1516 7.1516 7.6685 7.6685 8.2737 8.2737 8.8304 8.8304 8.8666 8.8666 8.9586 8.9586 9.4834 9.4834 9.6571 9.6571 10.3505 10.3505 10.7471 10.7471 11.0357 11.0357 11.0710 11.0710 k = 0.0000 0.0000 0.7768 ( 3634 PWs) bands (ev): -18.1348 -18.1348 -4.9938 -4.9938 -3.2552 -3.2552 -2.9048 -2.9048 -1.0334 -1.0334 -0.6513 -0.6513 5.0583 5.0583 5.4270 5.4270 6.5437 6.5437 6.8578 6.8578 7.1603 7.1603 7.6821 7.6821 8.2792 8.2792 8.8042 8.8042 8.8349 8.8349 8.9306 8.9306 9.4748 9.4748 9.6606 9.6606 10.3267 10.3267 10.7469 10.7469 10.9658 10.9658 11.0575 11.0575 k = 0.0000 0.0000 0.7990 ( 3638 PWs) bands (ev): -18.1316 -18.1316 -5.0005 -5.0005 -3.2643 -3.2643 -2.8995 -2.8995 -1.0113 -1.0113 -0.6526 -0.6526 5.0392 5.0392 5.3707 5.3707 6.5633 6.5633 6.8470 6.8470 7.1688 7.1688 7.6985 7.6985 8.2834 8.2834 8.7775 8.7775 8.8052 8.8052 8.9037 8.9037 9.4675 9.4675 9.6645 9.6645 10.3014 10.3014 10.7453 10.7453 10.8696 10.8696 11.0660 11.0660 k = 0.0000 0.0000 0.8212 ( 3646 PWs) bands (ev): -18.1284 -18.1284 -5.0069 -5.0069 -3.2728 -3.2728 -2.8943 -2.8943 -0.9911 -0.9911 -0.6530 -0.6530 5.0232 5.0232 5.3165 5.3165 6.5791 6.5791 6.8340 6.8340 7.1771 7.1771 7.7175 7.7175 8.2866 8.2866 8.7497 8.7497 8.7783 8.7783 8.8778 8.8778 9.4616 9.4616 9.6687 9.6687 10.2748 10.2748 10.7329 10.7329 10.7816 10.7816 11.0714 11.0714 k = 0.0000 0.0000 0.8434 ( 3646 PWs) bands (ev): -18.1253 -18.1253 -5.0130 -5.0130 -3.2808 -3.2808 -2.8890 -2.8890 -0.9727 -0.9727 -0.6525 -0.6525 5.0107 5.0107 5.2647 5.2647 6.5907 6.5907 6.8190 6.8190 7.1852 7.1852 7.7391 7.7391 8.2886 8.2886 8.7211 8.7211 8.7542 8.7542 8.8530 8.8530 9.4571 9.4571 9.6730 9.6730 10.2470 10.2470 10.6573 10.6573 10.7558 10.7558 11.0728 11.0728 k = 0.0000 0.0000 0.8656 ( 3654 PWs) bands (ev): -18.1223 -18.1223 -5.0188 -5.0188 -3.2883 -3.2883 -2.8839 -2.8839 -0.9561 -0.9561 -0.6512 -0.6512 5.0016 5.0016 5.2152 5.2152 6.5981 6.5981 6.8024 6.8024 7.1931 7.1931 7.7631 7.7631 8.2895 8.2895 8.6922 8.6922 8.7324 8.7324 8.8293 8.8293 9.4540 9.4540 9.6775 9.6775 10.2182 10.2182 10.5586 10.5586 10.7527 10.7527 11.0703 11.0703 k = 0.0000 0.0000 0.8878 ( 3650 PWs) bands (ev): -18.1194 -18.1194 -5.0244 -5.0244 -3.2952 -3.2952 -2.8789 -2.8789 -0.9413 -0.9413 -0.6492 -0.6492 4.9960 4.9960 5.1684 5.1684 6.6012 6.6012 6.7845 6.7845 7.2008 7.2008 7.7896 7.7896 8.2894 8.2894 8.6638 8.6638 8.7126 8.7126 8.8067 8.8067 9.4525 9.4525 9.6820 9.6820 10.1887 10.1887 10.4586 10.4586 10.7516 10.7516 11.0639 11.0639 k = 0.0000 0.0000 0.9100 ( 3646 PWs) bands (ev): -18.1167 -18.1167 -5.0296 -5.0296 -3.3015 -3.3015 -2.8741 -2.8741 -0.9283 -0.9283 -0.6464 -0.6464 4.9937 4.9937 5.1242 5.1242 6.6000 6.6000 6.7657 6.7657 7.2082 7.2082 7.8180 7.8180 8.2882 8.2882 8.6363 8.6363 8.6945 8.6945 8.7852 8.7852 9.4525 9.4525 9.6866 9.6866 10.1585 10.1585 10.3591 10.3591 10.7509 10.7509 11.0544 11.0544 k = 0.0000 0.0000 0.9322 ( 3646 PWs) bands (ev): -18.1141 -18.1141 -5.0345 -5.0345 -3.3073 -3.3073 -2.8695 -2.8695 -0.9170 -0.9170 -0.6431 -0.6431 4.9942 4.9942 5.0832 5.0832 6.5945 6.5945 6.7463 6.7463 7.2154 7.2154 7.8484 7.8484 8.2858 8.2858 8.6097 8.6097 8.6779 8.6779 8.7649 8.7649 9.4540 9.4540 9.6910 9.6910 10.1277 10.1277 10.2610 10.2610 10.7504 10.7504 11.0422 11.0422 k = 0.0000 0.0000 0.9544 ( 3660 PWs) bands (ev): -18.1116 -18.1116 -5.0392 -5.0392 -3.3126 -3.3126 -2.8650 -2.8650 -0.9074 -0.9074 -0.6393 -0.6393 4.9955 4.9955 5.0474 5.0474 6.5849 6.5849 6.7267 6.7267 7.2222 7.2222 7.8804 7.8804 8.2824 8.2824 8.5844 8.5844 8.6627 8.6627 8.7457 8.7457 9.4570 9.4570 9.6954 9.6954 10.0965 10.0965 10.1649 10.1649 10.7498 10.7498 11.0281 11.0281 k = 0.0000 0.0000 0.9766 ( 3660 PWs) bands (ev): -18.1092 -18.1092 -5.0435 -5.0435 -3.3174 -3.3174 -2.8609 -2.8609 -0.8992 -0.8992 -0.6351 -0.6351 4.9872 4.9872 5.0269 5.0269 6.5718 6.5718 6.7070 6.7070 7.2287 7.2287 7.9140 7.9140 8.2780 8.2780 8.5605 8.5605 8.6492 8.6492 8.7278 8.7278 9.4616 9.4616 9.6996 9.6996 10.0643 10.0643 10.0721 10.0721 10.7493 10.7493 11.0129 11.0129 k = 0.0000 0.0000 0.9988 ( 3672 PWs) bands (ev): -18.1070 -18.1070 -5.0474 -5.0474 -3.3217 -3.3217 -2.8569 -2.8569 -0.8924 -0.8924 -0.6307 -0.6307 4.9612 4.9612 5.0296 5.0296 6.5554 6.5554 6.6876 6.6876 7.2348 7.2348 7.9487 7.9487 8.2725 8.2725 8.5381 8.5381 8.6371 8.6371 8.7111 8.7111 9.4678 9.4678 9.7036 9.7036 9.9801 9.9801 10.0339 10.0339 10.7487 10.7487 10.9970 10.9970 k = 0.0000 0.0000 1.0210 ( 3680 PWs) bands (ev): -18.1049 -18.1049 -5.0511 -5.0511 -3.3255 -3.3255 -2.8533 -2.8533 -0.8869 -0.8869 -0.6260 -0.6260 4.9316 4.9316 5.0412 5.0412 6.5364 6.5364 6.6686 6.6686 7.2406 7.2406 7.9844 7.9844 8.2661 8.2661 8.5171 8.5171 8.6266 8.6266 8.6957 8.6957 9.4754 9.4754 9.7074 9.7074 9.8925 9.8925 10.0024 10.0024 10.7482 10.7482 10.9812 10.9812 k = 0.0000 0.0000 1.0432 ( 3672 PWs) bands (ev): -18.1030 -18.1030 -5.0544 -5.0544 -3.3288 -3.3288 -2.8499 -2.8499 -0.8824 -0.8824 -0.6214 -0.6214 4.9033 4.9033 5.0563 5.0563 6.5153 6.5153 6.6502 6.6502 7.2459 7.2459 8.0207 8.0207 8.2590 8.2590 8.4979 8.4979 8.6178 8.6178 8.6816 8.6816 9.4846 9.4846 9.7110 9.7110 9.8088 9.8088 9.9713 9.9713 10.7478 10.7478 10.9661 10.9661 k = 0.0000 0.0000 1.0654 ( 3672 PWs) bands (ev): -18.1013 -18.1013 -5.0575 -5.0575 -3.3318 -3.3318 -2.8468 -2.8468 -0.8790 -0.8790 -0.6167 -0.6167 4.8772 4.8772 5.0735 5.0735 6.4928 6.4928 6.6327 6.6327 7.2507 7.2507 8.0572 8.0572 8.2513 8.2513 8.4802 8.4802 8.6104 8.6104 8.6688 8.6688 9.4950 9.4950 9.7143 9.7143 9.7292 9.7292 9.9404 9.9404 10.7473 10.7473 10.9518 10.9518 k = 0.0000 0.0000 1.0876 ( 3668 PWs) bands (ev): -18.0997 -18.0997 -5.0602 -5.0602 -3.3344 -3.3344 -2.8440 -2.8440 -0.8764 -0.8764 -0.6123 -0.6123 4.8536 4.8536 5.0921 5.0921 6.4695 6.4695 6.6162 6.6162 7.2552 7.2552 8.0935 8.0935 8.2433 8.2433 8.4643 8.4643 8.6044 8.6044 8.6573 8.6573 9.5064 9.5064 9.6548 9.6548 9.7174 9.7174 9.9100 9.9100 10.7470 10.7470 10.9386 10.9386 k = 0.0000 0.0000 1.1098 ( 3666 PWs) bands (ev): -18.0983 -18.0983 -5.0626 -5.0626 -3.3366 -3.3366 -2.8416 -2.8416 -0.8744 -0.8744 -0.6081 -0.6081 4.8327 4.8327 5.1111 5.1111 6.4462 6.4462 6.6011 6.6011 7.2591 7.2591 8.1288 8.1288 8.2354 8.2354 8.4501 8.4501 8.5996 8.5996 8.6472 8.6472 9.5171 9.5171 9.5877 9.5877 9.7201 9.7201 9.8803 9.8803 10.7466 10.7466 10.9268 10.9268 k = 0.0000 0.0000 1.1320 ( 3662 PWs) bands (ev): -18.0971 -18.0971 -5.0646 -5.0646 -3.3384 -3.3384 -2.8394 -2.8394 -0.8731 -0.8731 -0.6042 -0.6042 4.8145 4.8145 5.1300 5.1300 6.4236 6.4236 6.5874 6.5874 7.2625 7.2625 8.1626 8.1626 8.2279 8.2279 8.4377 8.4377 8.5960 8.5960 8.6384 8.6384 9.5074 9.5074 9.5483 9.5483 9.7225 9.7225 9.8515 9.8515 10.7463 10.7463 10.9164 10.9164 k = 0.0000 0.0000 1.1542 ( 3660 PWs) bands (ev): -18.0961 -18.0961 -5.0664 -5.0664 -3.3399 -3.3399 -2.8376 -2.8376 -0.8721 -0.8721 -0.6008 -0.6008 4.7990 4.7990 5.1480 5.1480 6.4024 6.4024 6.5755 6.5755 7.2654 7.2654 8.1931 8.1931 8.2219 8.2219 8.4271 8.4271 8.5932 8.5932 8.6310 8.6310 9.4582 9.4582 9.5562 9.5562 9.7246 9.7246 9.8238 9.8238 10.7461 10.7461 10.9076 10.9076 k = 0.0000 0.0000 1.1764 ( 3652 PWs) bands (ev): -18.0952 -18.0952 -5.0678 -5.0678 -3.3411 -3.3411 -2.8361 -2.8361 -0.8715 -0.8715 -0.5980 -0.5980 4.7864 4.7864 5.1641 5.1641 6.3837 6.3837 6.5655 6.5655 7.2678 7.2678 8.2095 8.2095 8.2274 8.2274 8.4184 8.4184 8.5911 8.5911 8.6249 8.6249 9.4106 9.4106 9.5711 9.5711 9.7263 9.7263 9.7978 9.7978 10.7459 10.7459 10.9005 10.9005 k = 0.0000 0.0000 1.1986 ( 3648 PWs) bands (ev): -18.0946 -18.0946 -5.0689 -5.0689 -3.3421 -3.3421 -2.8349 -2.8349 -0.8711 -0.8711 -0.5957 -0.5957 4.7765 4.7765 5.1777 5.1777 6.3680 6.3680 6.5576 6.5576 7.2697 7.2697 8.2069 8.2069 8.2487 8.2487 8.4115 8.4115 8.5897 8.5897 8.6202 8.6202 9.3712 9.3712 9.5868 9.5868 9.7276 9.7276 9.7739 9.7739 10.7457 10.7457 10.8949 10.8949 k = 0.0000 0.0000 1.2208 ( 3644 PWs) bands (ev): -18.0941 -18.0941 -5.0697 -5.0697 -3.3427 -3.3427 -2.8340 -2.8340 -0.8709 -0.8709 -0.5940 -0.5940 4.7694 4.7694 5.1880 5.1880 6.3562 6.3562 6.5519 6.5519 7.2711 7.2711 8.2035 8.2035 8.2665 8.2665 8.4064 8.4064 8.5888 8.5888 8.6168 8.6168 9.3418 9.3418 9.6015 9.6015 9.7285 9.7285 9.7535 9.7535 10.7456 10.7456 10.8910 10.8910 k = 0.0000 0.0000 1.2429 ( 3644 PWs) bands (ev): -18.0938 -18.0938 -5.0702 -5.0702 -3.3431 -3.3431 -2.8335 -2.8335 -0.8708 -0.8708 -0.5930 -0.5930 4.7652 4.7652 5.1944 5.1944 6.3489 6.3489 6.5484 6.5484 7.2719 7.2719 8.2013 8.2013 8.2779 8.2779 8.4033 8.4033 8.5883 8.5883 8.6148 8.6148 9.3236 9.3236 9.6128 9.6128 9.7287 9.7287 9.7390 9.7390 10.7456 10.7456 10.8887 10.8887 k = 0.0000 0.0000 1.2651 ( 3636 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8333 -2.8333 -0.8708 -0.8708 -0.5926 -0.5926 4.7638 4.7638 5.1966 5.1966 6.3464 6.3464 6.5472 6.5472 7.2721 7.2721 8.2005 8.2005 8.2818 8.2818 8.4023 8.4023 8.5881 8.5881 8.6142 8.6142 9.3175 9.3175 9.6173 9.6173 9.7285 9.7285 9.7340 9.7340 10.7455 10.7455 10.8879 10.8879 k = 0.0000 0.0000 1.2651 ( 3636 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8333 -2.8333 -0.8708 -0.8708 -0.5926 -0.5926 4.7638 4.7638 5.1966 5.1966 6.3464 6.3464 6.5472 6.5472 7.2721 7.2721 8.2005 8.2005 8.2818 8.2818 8.4023 8.4023 8.5881 8.5881 8.6142 8.6142 9.3175 9.3175 9.6173 9.6173 9.7285 9.7285 9.7340 9.7340 10.7455 10.7455 10.8879 10.8879 k =-0.0077 0.0179 1.2651 ( 3646 PWs) bands (ev): -18.0938 -18.0938 -5.0702 -5.0702 -3.3431 -3.3431 -2.8335 -2.8335 -0.8701 -0.8701 -0.5937 -0.5937 4.7657 4.7657 5.1976 5.1976 6.3469 6.3469 6.5475 6.5475 7.2707 7.2707 8.2007 8.2007 8.2669 8.2669 8.4138 8.4138 8.5886 8.5886 8.6162 8.6162 9.3177 9.3177 9.6178 9.6178 9.7283 9.7283 9.7343 9.7343 10.7461 10.7461 10.8879 10.8879 k =-0.0154 0.0359 1.2651 ( 3644 PWs) bands (ev): -18.0940 -18.0940 -5.0698 -5.0698 -3.3427 -3.3427 -2.8340 -2.8340 -0.8683 -0.8683 -0.5971 -0.5971 4.7715 4.7715 5.2006 5.2006 6.3485 6.3485 6.5484 6.5484 7.2663 7.2663 8.2014 8.2014 8.2327 8.2327 8.4378 8.4378 8.5903 8.5903 8.6229 8.6229 9.3186 9.3186 9.6195 9.6195 9.7278 9.7278 9.7354 9.7354 10.7480 10.7480 10.8878 10.8878 k =-0.0231 0.0538 1.2651 ( 3640 PWs) bands (ev): -18.0944 -18.0944 -5.0692 -5.0692 -3.3421 -3.3421 -2.8349 -2.8349 -0.8653 -0.8653 -0.6026 -0.6026 4.7812 4.7812 5.2057 5.2057 6.3512 6.3512 6.5500 6.5500 7.2591 7.2591 8.1876 8.1876 8.2051 8.2051 8.4624 8.4624 8.5930 8.5930 8.6348 8.6348 9.3199 9.3199 9.6224 9.6224 9.7272 9.7272 9.7373 9.7373 10.7510 10.7510 10.8878 10.8878 k =-0.0309 0.0717 1.2651 ( 3648 PWs) bands (ev): -18.0949 -18.0949 -5.0683 -5.0683 -3.3413 -3.3413 -2.8361 -2.8361 -0.8610 -0.8610 -0.6103 -0.6103 4.7945 4.7945 5.2128 5.2128 6.3548 6.3548 6.5521 6.5521 7.2492 7.2492 8.1413 8.1413 8.2063 8.2063 8.4828 8.4828 8.5966 8.5966 8.6526 8.6526 9.3219 9.3219 9.6263 9.6263 9.7263 9.7263 9.7398 9.7398 10.7552 10.7552 10.8877 10.8877 k =-0.0386 0.0896 1.2651 ( 3648 PWs) bands (ev): -18.0955 -18.0955 -5.0672 -5.0672 -3.3401 -3.3401 -2.8377 -2.8377 -0.8557 -0.8557 -0.6200 -0.6200 4.8115 4.8115 5.2219 5.2219 6.3594 6.3594 6.5548 6.5548 7.2367 7.2367 8.0917 8.0917 8.2091 8.2091 8.4976 8.4976 8.6015 8.6015 8.6762 8.6762 9.3243 9.3243 9.6316 9.6316 9.7252 9.7252 9.7431 9.7431 10.7605 10.7605 10.8876 10.8876 k =-0.0463 0.1076 1.2651 ( 3656 PWs) bands (ev): -18.0963 -18.0963 -5.0659 -5.0659 -3.3387 -3.3387 -2.8396 -2.8396 -0.8493 -0.8493 -0.6317 -0.6317 4.8320 4.8320 5.2331 5.2331 6.3649 6.3649 6.5581 6.5581 7.2218 7.2218 8.0403 8.0403 8.2125 8.2125 8.5075 8.5075 8.6073 8.6073 8.7043 8.7043 9.3271 9.3271 9.6381 9.6381 9.7239 9.7239 9.7472 9.7472 10.7669 10.7669 10.8875 10.8875 k =-0.0463 0.1076 1.2651 ( 3656 PWs) bands (ev): -18.0963 -18.0963 -5.0659 -5.0659 -3.3387 -3.3387 -2.8396 -2.8396 -0.8493 -0.8493 -0.6317 -0.6317 4.8320 4.8320 5.2331 5.2331 6.3649 6.3649 6.5581 6.5581 7.2218 7.2218 8.0403 8.0403 8.2125 8.2125 8.5075 8.5075 8.6073 8.6073 8.7043 8.7043 9.3271 9.3271 9.6381 9.6381 9.7239 9.7239 9.7472 9.7472 10.7669 10.7669 10.8875 10.8875 k =-0.0526 0.1222 1.2492 ( 3654 PWs) bands (ev): -18.0971 -18.0971 -5.0645 -5.0645 -3.3373 -3.3373 -2.8414 -2.8414 -0.8433 -0.8433 -0.6427 -0.6427 4.8519 4.8519 5.2424 5.2424 6.3713 6.3713 6.5618 6.5618 7.2079 7.2079 7.9968 7.9968 8.2163 8.2163 8.5124 8.5124 8.6130 8.6130 8.7296 8.7296 9.3326 9.3326 9.6413 9.6413 9.7257 9.7257 9.7519 9.7519 10.7731 10.7731 10.8878 10.8878 k =-0.0589 0.1369 1.2333 ( 3650 PWs) bands (ev): -18.0981 -18.0981 -5.0629 -5.0629 -3.3356 -3.3356 -2.8435 -2.8435 -0.8368 -0.8368 -0.6553 -0.6553 4.8751 4.8751 5.2507 5.2507 6.3808 6.3808 6.5669 6.5669 7.1926 7.1926 7.9517 7.9517 8.2215 8.2215 8.5152 8.5152 8.6194 8.6194 8.7559 8.7559 9.3430 9.3430 9.6396 9.6396 9.7330 9.7330 9.7589 9.7589 10.7803 10.7803 10.8891 10.8891 k =-0.0652 0.1515 1.2173 ( 3652 PWs) bands (ev): -18.0993 -18.0993 -5.0610 -5.0610 -3.3336 -3.3336 -2.8458 -2.8458 -0.8297 -0.8297 -0.6692 -0.6692 4.9016 4.9016 5.2576 5.2576 6.3932 6.3932 6.5735 6.5735 7.1762 7.1762 7.9058 7.9058 8.2279 8.2279 8.5166 8.5166 8.6266 8.6266 8.7826 8.7826 9.3574 9.3574 9.6344 9.6344 9.7435 9.7435 9.7688 9.7688 10.7885 10.7885 10.8914 10.8914 k =-0.0715 0.1661 1.2014 ( 3648 PWs) bands (ev): -18.1006 -18.1006 -5.0590 -5.0590 -3.3314 -3.3314 -2.8481 -2.8481 -0.8222 -0.8222 -0.6843 -0.6843 4.9310 4.9310 5.2634 5.2634 6.4084 6.4084 6.5814 6.5814 7.1588 7.1588 7.8595 7.8595 8.2358 8.2358 8.5171 8.5171 8.6345 8.6345 8.8095 8.8095 9.3745 9.3745 9.6276 9.6276 9.7552 9.7552 9.7823 9.7823 10.7979 10.7979 10.8949 10.8949 k =-0.0778 0.1808 1.1854 ( 3648 PWs) bands (ev): -18.1021 -18.1021 -5.0568 -5.0568 -3.3290 -3.3290 -2.8504 -2.8504 -0.8143 -0.8143 -0.7006 -0.7006 4.9630 4.9630 5.2679 5.2679 6.4260 6.4260 6.5905 6.5905 7.1409 7.1409 7.8134 7.8134 8.2451 8.2451 8.5171 8.5171 8.6432 8.6432 8.8365 8.8365 9.3929 9.3929 9.6203 9.6203 9.7679 9.7679 9.7990 9.7990 10.8085 10.8085 10.8996 10.8996 k =-0.0841 0.1954 1.1695 ( 3648 PWs) bands (ev): -18.1038 -18.1038 -5.0545 -5.0545 -3.3265 -3.3265 -2.8525 -2.8525 -0.8062 -0.8062 -0.7178 -0.7178 4.9975 4.9975 5.2712 5.2712 6.4458 6.4458 6.6008 6.6008 7.1227 7.1227 7.7679 7.7679 8.2557 8.2557 8.5170 8.5170 8.6526 8.6526 8.8636 8.8636 9.4113 9.4113 9.6128 9.6128 9.7827 9.7827 9.8177 9.8177 10.8206 10.8206 10.9057 10.9057 k =-0.0904 0.2101 1.1535 ( 3650 PWs) bands (ev): -18.1056 -18.1056 -5.0521 -5.0521 -3.3239 -3.3239 -2.8543 -2.8543 -0.7980 -0.7980 -0.7357 -0.7357 5.0339 5.0339 5.2733 5.2733 6.4674 6.4674 6.6121 6.6121 7.1045 7.1045 7.7235 7.7235 8.2677 8.2677 8.5170 8.5170 8.6628 8.6628 8.8909 8.8909 9.4283 9.4283 9.6054 9.6054 9.8003 9.8003 9.8378 9.8378 10.8341 10.8341 10.9134 10.9134 k =-0.0967 0.2247 1.1376 ( 3642 PWs) bands (ev): -18.1075 -18.1075 -5.0497 -5.0497 -3.3212 -3.3212 -2.8556 -2.8556 -0.7902 -0.7902 -0.7538 -0.7538 5.0721 5.0721 5.2743 5.2743 6.4904 6.4904 6.6244 6.6244 7.0867 7.0867 7.6806 7.6806 8.2811 8.2811 8.5173 8.5173 8.6738 8.6738 8.9185 8.9185 9.4431 9.4431 9.5982 9.5982 9.8215 9.8215 9.8589 9.8589 10.8494 10.8494 10.9226 10.9226 k =-0.1030 0.2394 1.1216 ( 3650 PWs) bands (ev): -18.1095 -18.1095 -5.0474 -5.0474 -3.3186 -3.3186 -2.8563 -2.8563 -0.7864 -0.7864 -0.7685 -0.7685 5.1116 5.1116 5.2743 5.2743 6.5143 6.5143 6.6375 6.6375 7.0696 7.0696 7.6395 7.6395 8.2957 8.2957 8.5180 8.5180 8.6855 8.6855 8.9463 8.9463 9.4547 9.4547 9.5909 9.5909 9.8461 9.8461 9.8811 9.8811 10.8664 10.8664 10.9335 10.9335 k =-0.1093 0.2540 1.1057 ( 3647 PWs) bands (ev): -18.1116 -18.1116 -5.0451 -5.0451 -3.3162 -3.3162 -2.8563 -2.8563 -0.7986 -0.7986 -0.7675 -0.7675 5.1519 5.1519 5.2732 5.2732 6.5388 6.5388 6.6514 6.6514 7.0534 7.0534 7.6006 7.6006 8.3116 8.3116 8.5192 8.5192 8.6980 8.6980 8.9745 8.9745 9.4629 9.4629 9.5836 9.5836 9.8731 9.8731 9.9055 9.9055 10.8853 10.8853 10.9462 10.9462 k =-0.1156 0.2687 1.0897 ( 3645 PWs) bands (ev): -18.1139 -18.1139 -5.0430 -5.0430 -3.3139 -3.3139 -2.8553 -2.8553 -0.8178 -0.8178 -0.7600 -0.7600 5.1926 5.1926 5.2714 5.2714 6.5633 6.5633 6.6661 6.6661 7.0385 7.0385 7.5641 7.5641 8.3287 8.3287 8.5210 8.5210 8.7114 8.7114 9.0028 9.0028 9.4677 9.4677 9.5762 9.5762 9.8998 9.8998 9.9344 9.9344 10.9063 10.9063 10.9607 10.9607 k =-0.1219 0.2833 1.0738 ( 3641 PWs) bands (ev): -18.1162 -18.1162 -5.0410 -5.0410 -3.3120 -3.3120 -2.8534 -2.8534 -0.8382 -0.8382 -0.7517 -0.7517 5.2320 5.2320 5.2699 5.2699 6.5875 6.5875 6.6814 6.6814 7.0252 7.0252 7.5303 7.5303 8.3472 8.3472 8.5234 8.5234 8.7257 8.7257 9.0313 9.0313 9.4694 9.4694 9.5684 9.5684 9.9236 9.9236 9.9701 9.9701 10.9291 10.9291 10.9769 10.9769 k =-0.1282 0.2980 1.0579 ( 3645 PWs) bands (ev): -18.1185 -18.1185 -5.0391 -5.0391 -3.3104 -3.3104 -2.8504 -2.8504 -0.8588 -0.8588 -0.7433 -0.7433 5.2561 5.2561 5.2825 5.2825 6.6109 6.6109 6.6974 6.6974 7.0136 7.0136 7.4993 7.4993 8.3667 8.3667 8.5264 8.5264 8.7409 8.7409 9.0597 9.0597 9.4682 9.4682 9.5601 9.5601 9.9448 9.9448 10.0119 10.0119 10.9540 10.9540 10.9947 10.9947 k =-0.1345 0.3126 1.0419 ( 3643 PWs) bands (ev): -18.1209 -18.1209 -5.0375 -5.0375 -3.3093 -3.3093 -2.8462 -2.8462 -0.8796 -0.8796 -0.7351 -0.7351 5.2545 5.2545 5.3191 5.3191 6.6332 6.6332 6.7140 6.7140 7.0042 7.0042 7.4713 7.4713 8.3875 8.3875 8.5303 8.5303 8.7570 8.7570 9.0879 9.0879 9.4646 9.4646 9.5511 9.5511 9.9642 9.9642 10.0587 10.0587 10.9806 10.9806 11.0140 11.0140 k =-0.1408 0.3273 1.0260 ( 3639 PWs) bands (ev): -18.1234 -18.1234 -5.0361 -5.0361 -3.3086 -3.3086 -2.8408 -2.8408 -0.9002 -0.9002 -0.7270 -0.7270 5.2487 5.2487 5.3578 5.3578 6.6542 6.6542 6.7312 6.7312 6.9970 6.9970 7.4463 7.4463 8.4093 8.4093 8.5349 8.5349 8.7741 8.7741 9.1158 9.1158 9.4588 9.4588 9.5415 9.5415 9.9823 9.9823 10.1099 10.1099 11.0085 11.0085 11.0350 11.0350 k =-0.1471 0.3419 1.0100 ( 3635 PWs) bands (ev): -18.1258 -18.1258 -5.0349 -5.0349 -3.3085 -3.3085 -2.8342 -2.8342 -0.9206 -0.9206 -0.7193 -0.7193 5.2414 5.2414 5.3955 5.3955 6.6740 6.6740 6.7485 6.7485 6.9923 6.9923 7.4242 7.4242 8.4322 8.4322 8.5402 8.5402 8.7920 8.7920 9.1430 9.1430 9.4511 9.4511 9.5311 9.5311 9.9995 9.9995 10.1651 10.1651 11.0355 11.0355 11.0590 11.0590 k =-0.1534 0.3566 0.9941 ( 3637 PWs) bands (ev): -18.1283 -18.1283 -5.0340 -5.0340 -3.3089 -3.3089 -2.8263 -2.8263 -0.9407 -0.9407 -0.7118 -0.7118 5.2330 5.2330 5.4316 5.4316 6.6927 6.6927 6.7657 6.7657 6.9901 6.9901 7.4049 7.4049 8.4559 8.4559 8.5464 8.5464 8.8108 8.8108 9.1694 9.1694 9.4419 9.4419 9.5200 9.5200 10.0159 10.0159 10.2242 10.2242 11.0584 11.0584 11.0883 11.0883 k =-0.1597 0.3712 0.9781 ( 3635 PWs) bands (ev): -18.1307 -18.1307 -5.0333 -5.0333 -3.3098 -3.3098 -2.8174 -2.8174 -0.9603 -0.9603 -0.7047 -0.7047 5.2235 5.2235 5.4656 5.4656 6.7106 6.7106 6.7825 6.7825 6.9905 6.9905 7.3882 7.3882 8.4805 8.4805 8.5535 8.5535 8.8303 8.8303 9.1947 9.1947 9.4312 9.4312 9.5080 9.5080 10.0318 10.0318 10.2872 10.2872 11.0767 11.0767 11.1226 11.1226 k =-0.1660 0.3859 0.9622 ( 3633 PWs) bands (ev): -18.1331 -18.1331 -5.0328 -5.0328 -3.3111 -3.3111 -2.8074 -2.8074 -0.9794 -0.9794 -0.6980 -0.6980 5.2131 5.2131 5.4972 5.4972 6.7280 6.7280 6.7987 6.7987 6.9934 6.9934 7.3738 7.3738 8.5057 8.5057 8.5615 8.5615 8.8504 8.8504 9.2187 9.2187 9.4194 9.4194 9.4953 9.4953 10.0473 10.0473 10.3540 10.3540 11.0906 11.0906 11.1604 11.1604 k =-0.1723 0.4005 0.9462 ( 3639 PWs) bands (ev): -18.1355 -18.1355 -5.0326 -5.0326 -3.3129 -3.3129 -2.7966 -2.7966 -0.9978 -0.9978 -0.6917 -0.6917 5.2019 5.2019 5.5263 5.5263 6.7453 6.7453 6.8140 6.8140 6.9986 6.9986 7.3613 7.3613 8.5311 8.5311 8.5709 8.5709 8.8709 8.8709 9.2410 9.2410 9.4065 9.4065 9.4820 9.4820 10.0627 10.0627 10.4247 10.4247 11.1000 11.1000 11.2005 11.2005 k =-0.1786 0.4151 0.9303 ( 3641 PWs) bands (ev): -18.1378 -18.1378 -5.0325 -5.0325 -3.3151 -3.3151 -2.7850 -2.7850 -1.0155 -1.0155 -0.6858 -0.6858 5.1901 5.1901 5.5526 5.5526 6.7625 6.7625 6.8286 6.8286 7.0058 7.0058 7.3504 7.3504 8.5555 8.5555 8.5826 8.5826 8.8917 8.8917 9.2614 9.2614 9.3928 9.3928 9.4682 9.4682 10.0783 10.0783 10.4993 10.4993 11.1040 11.1040 11.2427 11.2427 k =-0.1849 0.4298 0.9143 ( 3635 PWs) bands (ev): -18.1400 -18.1400 -5.0327 -5.0327 -3.3176 -3.3176 -2.7729 -2.7729 -1.0324 -1.0324 -0.6803 -0.6803 5.1777 5.1777 5.5760 5.5760 6.7798 6.7798 6.8429 6.8429 7.0146 7.0146 7.3406 7.3406 8.5759 8.5759 8.5999 8.5999 8.9125 8.9125 9.2794 9.2794 9.3786 9.3786 9.4544 9.4544 10.0945 10.0945 10.5777 10.5777 11.1023 11.1023 11.2866 11.2866 k =-0.1912 0.4444 0.8984 ( 3633 PWs) bands (ev): -18.1421 -18.1421 -5.0330 -5.0330 -3.3203 -3.3203 -2.7604 -2.7604 -1.0485 -1.0485 -0.6753 -0.6753 5.1650 5.1650 5.5966 5.5966 6.7969 6.7969 6.8573 6.8573 7.0246 7.0246 7.3315 7.3315 8.5906 8.5906 8.6238 8.6238 8.9330 8.9330 9.2940 9.2940 9.3641 9.3641 9.4411 9.4411 10.1114 10.1114 10.6598 10.6598 11.0945 11.0945 11.3319 11.3319 k =-0.1975 0.4591 0.8825 ( 3641 PWs) bands (ev): -18.1442 -18.1442 -5.0334 -5.0334 -3.3231 -3.3231 -2.7478 -2.7478 -1.0636 -1.0636 -0.6706 -0.6706 5.1520 5.1520 5.6144 5.6144 6.8134 6.8134 6.8723 6.8723 7.0353 7.0353 7.3227 7.3227 8.6029 8.6029 8.6508 8.6508 8.9528 8.9528 9.3041 9.3041 9.3500 9.3500 9.4293 9.4293 10.1294 10.1294 10.7452 10.7452 11.0809 11.0809 11.3784 11.3784 k =-0.2038 0.4737 0.8665 ( 3635 PWs) bands (ev): -18.1461 -18.1461 -5.0339 -5.0339 -3.3261 -3.3261 -2.7353 -2.7353 -1.0776 -1.0776 -0.6664 -0.6664 5.1391 5.1391 5.6296 5.6296 6.8288 6.8288 6.8887 6.8887 7.0463 7.0463 7.3139 7.3139 8.6148 8.6148 8.6792 8.6792 8.9717 8.9717 9.3071 9.3071 9.3373 9.3373 9.4206 9.4206 10.1487 10.1487 10.8334 10.8334 11.0627 11.0627 11.4258 11.4258 k =-0.2101 0.4884 0.8506 ( 3634 PWs) bands (ev): -18.1479 -18.1479 -5.0345 -5.0345 -3.3290 -3.3290 -2.7230 -2.7230 -1.0907 -1.0907 -0.6625 -0.6625 5.1264 5.1264 5.6423 5.6423 6.8426 6.8426 6.9068 6.9068 7.0573 7.0573 7.3047 7.3047 8.6266 8.6266 8.7081 8.7081 8.9893 8.9893 9.3013 9.3013 9.3267 9.3267 9.4165 9.4165 10.1696 10.1696 10.9231 10.9231 11.0414 11.0414 11.4741 11.4741 k =-0.2164 0.5030 0.8346 ( 3630 PWs) bands (ev): -18.1496 -18.1496 -5.0352 -5.0352 -3.3319 -3.3319 -2.7112 -2.7112 -1.1026 -1.1026 -0.6591 -0.6591 5.1141 5.1141 5.6528 5.6528 6.8546 6.8546 6.9269 6.9269 7.0681 7.0681 7.2949 7.2949 8.6384 8.6384 8.7372 8.7372 9.0052 9.0052 9.2893 9.2893 9.3157 9.3157 9.4171 9.4171 10.1921 10.1921 11.0016 11.0016 11.0303 11.0303 11.5232 11.5232 k =-0.2227 0.5177 0.8187 ( 3629 PWs) bands (ev): -18.1511 -18.1511 -5.0359 -5.0359 -3.3346 -3.3346 -2.7000 -2.7000 -1.1134 -1.1134 -0.6561 -0.6561 5.1025 5.1025 5.6613 5.6613 6.8649 6.8649 6.9484 6.9484 7.0784 7.0784 7.2843 7.2843 8.6499 8.6499 8.7661 8.7661 9.0193 9.0193 9.2746 9.2746 9.3027 9.3027 9.4210 9.4210 10.2161 10.2161 10.9881 10.9881 11.1099 11.1099 11.5733 11.5733 k =-0.2290 0.5323 0.8027 ( 3627 PWs) bands (ev): -18.1524 -18.1524 -5.0365 -5.0365 -3.3371 -3.3371 -2.6897 -2.6897 -1.1230 -1.1230 -0.6534 -0.6534 5.0917 5.0917 5.6681 5.6681 6.8736 6.8736 6.9710 6.9710 7.0880 7.0880 7.2726 7.2726 8.6611 8.6611 8.7947 8.7947 9.0314 9.0314 9.2588 9.2588 9.2885 9.2885 9.4264 9.4264 10.2413 10.2413 10.9638 10.9638 11.1981 11.1981 11.6245 11.6245 k =-0.2353 0.5470 0.7868 ( 3625 PWs) bands (ev): -18.1536 -18.1536 -5.0372 -5.0372 -3.3394 -3.3394 -2.6804 -2.6804 -1.1313 -1.1313 -0.6511 -0.6511 5.0819 5.0819 5.6734 5.6734 6.8810 6.8810 6.9941 6.9941 7.0970 7.0970 7.2598 7.2598 8.6717 8.6717 8.8224 8.8224 9.0412 9.0412 9.2423 9.2423 9.2744 9.2744 9.4322 9.4322 10.2671 10.2671 10.9402 10.9402 11.2817 11.2817 11.6644 11.6644 k =-0.2416 0.5616 0.7708 ( 3615 PWs) bands (ev): -18.1546 -18.1546 -5.0377 -5.0377 -3.3415 -3.3415 -2.6723 -2.6723 -1.1385 -1.1385 -0.6492 -0.6492 5.0733 5.0733 5.6775 5.6775 6.8872 6.8872 7.0170 7.0170 7.1052 7.1052 7.2459 7.2459 8.6815 8.6815 8.8490 8.8490 9.0489 9.0489 9.2254 9.2254 9.2616 9.2616 9.4376 9.4376 10.2926 10.2926 10.9186 10.9186 11.3570 11.3570 11.6279 11.6279 k =-0.2479 0.5763 0.7549 ( 3617 PWs) bands (ev): -18.1555 -18.1555 -5.0382 -5.0382 -3.3432 -3.3432 -2.6654 -2.6654 -1.1443 -1.1443 -0.6476 -0.6476 5.0660 5.0660 5.6805 5.6805 6.8922 6.8922 7.0391 7.0391 7.1129 7.1129 7.2309 7.2309 8.6900 8.6900 8.8738 8.8738 9.0545 9.0545 9.2085 9.2085 9.2507 9.2507 9.4424 9.4424 10.3168 10.3168 10.8997 10.8997 11.4204 11.4204 11.5911 11.5911 k =-0.2542 0.5909 0.7390 ( 3620 PWs) bands (ev): -18.1562 -18.1562 -5.0387 -5.0387 -3.3445 -3.3445 -2.6600 -2.6600 -1.1489 -1.1489 -0.6464 -0.6464 5.0602 5.0602 5.6826 5.6826 6.8961 6.8961 7.0591 7.0591 7.1205 7.1205 7.2151 7.2151 8.6970 8.6970 8.8957 8.8957 9.0581 9.0581 9.1929 9.1929 9.2422 9.2422 9.4462 9.4462 10.3381 10.3381 10.8841 10.8841 11.4696 11.4696 11.5603 11.5603 k =-0.2605 0.6056 0.7230 ( 3620 PWs) bands (ev): -18.1566 -18.1566 -5.0390 -5.0390 -3.3455 -3.3455 -2.6561 -2.6561 -1.1522 -1.1522 -0.6456 -0.6456 5.0560 5.0560 5.6841 5.6841 6.8989 6.8989 7.0755 7.0755 7.1289 7.1289 7.1989 7.1989 8.7023 8.7023 8.9134 8.9134 9.0600 9.0600 9.1799 9.1799 9.2361 9.2361 9.4490 9.4490 10.3549 10.3549 10.8724 10.8724 11.5023 11.5023 11.5385 11.5385 k =-0.2668 0.6202 0.7071 ( 3622 PWs) bands (ev): -18.1569 -18.1569 -5.0391 -5.0391 -3.3461 -3.3461 -2.6537 -2.6537 -1.1542 -1.1542 -0.6451 -0.6451 5.0535 5.0535 5.6849 5.6849 6.9005 6.9005 7.0860 7.0860 7.1386 7.1386 7.1840 7.1840 8.7056 8.7056 8.9253 8.9253 9.0607 9.0607 9.1711 9.1711 9.2324 9.2324 9.4507 9.4507 10.3658 10.3658 10.8651 10.8651 11.5117 11.5117 11.5348 11.5348 k =-0.2731 0.6349 0.6911 ( 3624 PWs) bands (ev): -18.1570 -18.1570 -5.0392 -5.0392 -3.3463 -3.3463 -2.6529 -2.6529 -1.1548 -1.1548 -0.6449 -0.6449 5.0526 5.0526 5.6852 5.6852 6.9011 6.9011 7.0895 7.0895 7.1446 7.1446 7.1762 7.1762 8.7066 8.7066 8.9296 8.9296 9.0608 9.0608 9.1680 9.1680 9.2312 9.2312 9.4512 9.4512 10.3695 10.3695 10.8626 10.8626 11.5096 11.5096 11.5386 11.5386 k =-0.2731 0.6349 0.6911 ( 3624 PWs) bands (ev): -18.1570 -18.1570 -5.0392 -5.0392 -3.3463 -3.3463 -2.6529 -2.6529 -1.1548 -1.1548 -0.6449 -0.6449 5.0526 5.0526 5.6852 5.6852 6.9011 6.9011 7.0895 7.0895 7.1446 7.1446 7.1762 7.1762 8.7066 8.7066 8.9296 8.9296 9.0608 9.0608 9.1680 9.1680 9.2312 9.2312 9.4512 9.4512 10.3695 10.3695 10.8626 10.8626 11.5096 11.5096 11.5386 11.5386 k =-0.2669 0.6204 0.6754 ( 3622 PWs) bands (ev): -18.1564 -18.1564 -5.0426 -5.0426 -3.3479 -3.3479 -2.6474 -2.6474 -1.1397 -1.1397 -0.6622 -0.6622 5.0471 5.0471 5.6979 5.6979 6.8823 6.8823 7.0813 7.0813 7.1418 7.1418 7.1891 7.1891 8.7463 8.7463 8.9375 8.9375 9.0279 9.0279 9.1541 9.1541 9.2180 9.2180 9.4417 9.4417 10.3220 10.3220 10.8657 10.8657 11.5421 11.5421 11.5940 11.5940 k =-0.2607 0.6060 0.6597 ( 3628 PWs) bands (ev): -18.1559 -18.1559 -5.0450 -5.0450 -3.3489 -3.3489 -2.6430 -2.6430 -1.1233 -1.1233 -0.6821 -0.6821 5.0461 5.0461 5.7129 5.7129 6.8588 6.8588 7.0707 7.0707 7.1396 7.1396 7.2031 7.2031 8.7859 8.7859 8.9344 8.9344 9.0070 9.0070 9.1416 9.1416 9.2085 9.2085 9.4338 9.4338 10.2769 10.2769 10.8706 10.8706 11.5535 11.5535 11.6704 11.6704 k =-0.2545 0.5916 0.6440 ( 3630 PWs) bands (ev): -18.1557 -18.1557 -5.0463 -5.0463 -3.3495 -3.3495 -2.6398 -2.6398 -1.1055 -1.1055 -0.7046 -0.7046 5.0499 5.0499 5.7303 5.7303 6.8306 6.8306 7.0592 7.0592 7.1374 7.1374 7.2176 7.2176 8.8252 8.8252 8.9116 8.9116 9.0069 9.0069 9.1308 9.1308 9.2029 9.2029 9.4274 9.4274 10.2345 10.2345 10.8773 10.8773 11.5633 11.5633 11.7460 11.7460 k =-0.2483 0.5771 0.6283 ( 3624 PWs) bands (ev): -18.1556 -18.1556 -5.0466 -5.0466 -3.3496 -3.3496 -2.6377 -2.6377 -1.0865 -1.0865 -0.7295 -0.7295 5.0581 5.0581 5.7500 5.7500 6.7979 6.7979 7.0474 7.0474 7.1347 7.1347 7.2323 7.2323 8.8624 8.8624 8.8793 8.8793 9.0190 9.0190 9.1219 9.1219 9.2010 9.2010 9.4228 9.4228 10.1949 10.1949 10.8861 10.8861 11.5724 11.5724 11.7587 11.7587 k =-0.2421 0.5627 0.6126 ( 3624 PWs) bands (ev): -18.1558 -18.1558 -5.0459 -5.0459 -3.3492 -3.3492 -2.6369 -2.6369 -1.0662 -1.0662 -0.7567 -0.7567 5.0708 5.0708 5.7720 5.7720 6.7609 6.7609 7.0359 7.0359 7.1312 7.1312 7.2470 7.2470 8.8390 8.8390 8.9030 8.9030 9.0358 9.0358 9.1155 9.1155 9.2028 9.2028 9.4198 9.4198 10.1581 10.1581 10.8969 10.8969 11.5809 11.5809 11.7094 11.7094 k =-0.2359 0.5483 0.5969 ( 3628 PWs) bands (ev): -18.1561 -18.1561 -5.0440 -5.0440 -3.3483 -3.3483 -2.6372 -2.6372 -1.0448 -1.0448 -0.7861 -0.7861 5.0877 5.0877 5.7962 5.7962 6.7200 6.7200 7.0246 7.0246 7.1269 7.1269 7.2617 7.2617 8.8004 8.8004 8.9386 8.9386 9.0550 9.0550 9.1122 9.1122 9.2080 9.2080 9.4185 9.4185 10.1242 10.1242 10.9100 10.9100 11.5889 11.5889 11.6572 11.6572 k =-0.2297 0.5339 0.5812 ( 3624 PWs) bands (ev): -18.1567 -18.1567 -5.0412 -5.0412 -3.3468 -3.3468 -2.6386 -2.6386 -1.0224 -1.0224 -0.8175 -0.8175 5.1087 5.1087 5.8227 5.8227 6.6756 6.6756 7.0139 7.0139 7.1215 7.1215 7.2763 7.2763 8.7613 8.7613 8.9712 8.9712 9.0758 9.0758 9.1132 9.1132 9.2165 9.2165 9.4190 9.4190 10.0932 10.0932 10.9254 10.9254 11.5959 11.5959 11.6051 11.6051 k =-0.2235 0.5194 0.5655 ( 3626 PWs) bands (ev): -18.1575 -18.1575 -5.0373 -5.0373 -3.3448 -3.3448 -2.6412 -2.6412 -0.9992 -0.9992 -0.8505 -0.8505 5.1334 5.1334 5.8514 5.8514 6.6282 6.6282 7.0038 7.0038 7.1152 7.1152 7.2907 7.2907 8.7222 8.7222 8.9982 8.9982 9.0985 9.0985 9.1198 9.1198 9.2280 9.2280 9.4212 9.4212 10.0654 10.0654 10.9431 10.9431 11.5510 11.5510 11.6046 11.6046 k =-0.2173 0.5050 0.5498 ( 3618 PWs) bands (ev): -18.1585 -18.1585 -5.0325 -5.0325 -3.3422 -3.3422 -2.6447 -2.6447 -0.9759 -0.9759 -0.8845 -0.8845 5.1616 5.1616 5.8822 5.8822 6.5783 6.5783 6.9942 6.9942 7.1080 7.1080 7.3048 7.3048 8.6834 8.6834 9.0182 9.0182 9.1216 9.1216 9.1346 9.1346 9.2423 9.2423 9.4253 9.4253 10.0407 10.0407 10.9632 10.9632 11.4984 11.4984 11.6123 11.6123 k =-0.2111 0.4906 0.5340 ( 3614 PWs) bands (ev): -18.1596 -18.1596 -5.0267 -5.0267 -3.3390 -3.3390 -2.6491 -2.6491 -0.9564 -0.9564 -0.9156 -0.9156 5.1929 5.1929 5.9152 5.9152 6.5266 6.5266 6.9853 6.9853 7.0998 7.0998 7.3187 7.3187 8.6448 8.6448 9.0318 9.0318 9.1397 9.1397 9.1617 9.1617 9.2589 9.2589 9.4312 9.4312 10.0194 10.0194 10.9857 10.9857 11.4463 11.4463 11.6203 11.6203 k =-0.2049 0.4761 0.5183 ( 3618 PWs) bands (ev): -18.1609 -18.1609 -5.0201 -5.0201 -3.3351 -3.3351 -2.6544 -2.6544 -0.9693 -0.9693 -0.9151 -0.9151 5.2267 5.2267 5.9503 5.9503 6.4737 6.4737 6.9769 6.9769 7.0907 7.0907 7.3322 7.3322 8.6067 8.6067 9.0413 9.0413 9.1559 9.1559 9.1950 9.1950 9.2775 9.2775 9.4388 9.4388 10.0016 10.0016 11.0107 11.0107 11.3950 11.3950 11.6288 11.6288 k =-0.1986 0.4617 0.5026 ( 3622 PWs) bands (ev): -18.1624 -18.1624 -5.0126 -5.0126 -3.3305 -3.3305 -2.6605 -2.6605 -1.0055 -1.0055 -0.8920 -0.8920 5.2627 5.2627 5.9874 5.9874 6.4203 6.4203 6.9690 6.9690 7.0809 7.0809 7.3454 7.3454 8.5690 8.5690 9.0491 9.0491 9.1715 9.1715 9.2306 9.2306 9.2980 9.2980 9.4482 9.4482 9.9876 9.9876 11.0382 11.0382 11.3447 11.3447 11.6379 11.6379 k =-0.1924 0.4473 0.4869 ( 3626 PWs) bands (ev): -18.1641 -18.1641 -5.0044 -5.0044 -3.3252 -3.3252 -2.6672 -2.6672 -1.0453 -1.0453 -0.8660 -0.8660 5.2999 5.2999 6.0263 6.0263 6.3674 6.3674 6.9617 6.9617 7.0704 7.0704 7.3582 7.3582 8.5319 8.5319 9.0563 9.0563 9.1858 9.1858 9.2673 9.2673 9.3202 9.3202 9.4594 9.4594 9.9775 9.9775 11.0680 11.0680 11.2956 11.2956 11.6478 11.6478 k =-0.1862 0.4329 0.4712 ( 3630 PWs) bands (ev): -18.1659 -18.1659 -4.9956 -4.9956 -3.3190 -3.3190 -2.6744 -2.6744 -1.0866 -1.0866 -0.8393 -0.8393 5.3377 5.3377 6.0671 6.0671 6.3160 6.3160 6.9550 6.9550 7.0594 7.0594 7.3706 7.3706 8.4955 8.4955 9.0637 9.0637 9.1983 9.1983 9.3040 9.3040 9.3439 9.3439 9.4722 9.4722 9.9715 9.9715 11.1003 11.1003 11.2479 11.2479 11.6587 11.6587 k =-0.1800 0.4184 0.4555 ( 3634 PWs) bands (ev): -18.1679 -18.1679 -4.9863 -4.9863 -3.3120 -3.3120 -2.6820 -2.6820 -1.1289 -1.1289 -0.8123 -0.8123 5.3748 5.3748 6.1091 6.1091 6.2675 6.2675 6.9488 6.9488 7.0480 7.0480 7.3825 7.3825 8.4596 8.4596 9.0715 9.0715 9.2088 9.2088 9.3401 9.3401 9.3692 9.3692 9.4867 9.4867 9.9698 9.9698 11.1349 11.1349 11.2018 11.2018 11.6708 11.6708 k =-0.1738 0.4040 0.4398 ( 3630 PWs) bands (ev): -18.1700 -18.1700 -4.9765 -4.9765 -3.3042 -3.3042 -2.6900 -2.6900 -1.1719 -1.1719 -0.7852 -0.7852 5.4098 5.4098 6.1506 6.1506 6.2254 6.2254 6.9430 6.9430 7.0364 7.0364 7.3941 7.3941 8.4246 8.4246 9.0799 9.0799 9.2169 9.2169 9.3746 9.3746 9.3966 9.3966 9.5028 9.5028 9.9722 9.9722 11.1557 11.1557 11.1735 11.1735 11.6842 11.6842 k =-0.1676 0.3896 0.4241 ( 3634 PWs) bands (ev): -18.1722 -18.1722 -4.9663 -4.9663 -3.2954 -3.2954 -2.6981 -2.6981 -1.2154 -1.2154 -0.7582 -0.7582 5.4407 5.4407 6.1687 6.1687 6.2141 6.2141 6.9377 6.9377 7.0247 7.0247 7.4051 7.4051 8.3902 8.3902 9.0887 9.0887 9.2225 9.2225 9.4063 9.4063 9.4269 9.4269 9.5203 9.5203 9.9787 9.9787 11.1137 11.1137 11.2119 11.2119 11.6990 11.6990 k =-0.1614 0.3751 0.4084 ( 3640 PWs) bands (ev): -18.1745 -18.1745 -4.9558 -4.9558 -3.2858 -3.2858 -2.7064 -2.7064 -1.2594 -1.2594 -0.7315 -0.7315 5.4653 5.4653 6.1454 6.1454 6.2539 6.2539 6.9328 6.9328 7.0132 7.0132 7.4156 7.4156 8.3566 8.3566 9.0978 9.0978 9.2259 9.2259 9.4354 9.4354 9.4594 9.4594 9.5394 9.5394 9.9891 9.9891 11.0726 11.0726 11.2534 11.2534 11.7154 11.7154 k =-0.1552 0.3607 0.3927 ( 3640 PWs) bands (ev): -18.1769 -18.1769 -4.9452 -4.9452 -3.2751 -3.2751 -2.7145 -2.7145 -1.3036 -1.3036 -0.7051 -0.7051 5.4811 5.4811 6.1264 6.1264 6.3011 6.3011 6.9283 6.9283 7.0021 7.0021 7.4257 7.4257 8.3239 8.3239 9.1069 9.1069 9.2272 9.2272 9.4631 9.4631 9.4926 9.4926 9.5600 9.5600 10.0029 10.0029 11.0333 11.0333 11.2971 11.2971 11.7333 11.7333 k =-0.1490 0.3463 0.3770 ( 3640 PWs) bands (ev): -18.1793 -18.1793 -4.9345 -4.9345 -3.2636 -3.2636 -2.7226 -2.7226 -1.3479 -1.3479 -0.6792 -0.6792 5.4859 5.4859 6.1192 6.1192 6.3502 6.3502 6.9242 6.9242 6.9916 6.9916 7.4353 7.4353 8.2921 8.2921 9.1156 9.1156 9.2271 9.2271 9.4903 9.4903 9.5252 9.5252 9.5822 9.5822 10.0199 10.0199 10.9957 10.9957 11.3427 11.3427 11.7529 11.7529 k =-0.1428 0.3319 0.3613 ( 3634 PWs) bands (ev): -18.1819 -18.1819 -4.9239 -4.9239 -3.2511 -3.2511 -2.7303 -2.7303 -1.3922 -1.3922 -0.6538 -0.6538 5.4788 5.4788 6.1252 6.1252 6.3999 6.3999 6.9206 6.9206 6.9820 6.9820 7.4443 7.4443 8.2612 8.2612 9.1233 9.1233 9.2263 9.2263 9.5170 9.5170 9.5564 9.5564 9.6063 9.6063 10.0394 10.0394 10.9601 10.9601 11.3902 11.3902 11.7740 11.7740 k =-0.1366 0.3174 0.3456 ( 3642 PWs) bands (ev): -18.1844 -18.1844 -4.9134 -4.9134 -3.2378 -3.2378 -2.7377 -2.7377 -1.4364 -1.4364 -0.6292 -0.6292 5.4605 5.4605 6.1438 6.1438 6.4497 6.4497 6.9177 6.9177 6.9736 6.9736 7.4528 7.4528 8.2312 8.2312 9.1291 9.1291 9.2258 9.2258 9.5430 9.5430 9.5861 9.5861 9.6321 9.6321 10.0609 10.0609 10.9262 10.9262 11.4393 11.4393 11.7966 11.7966 k =-0.1304 0.3030 0.3299 ( 3628 PWs) bands (ev): -18.1870 -18.1870 -4.9030 -4.9030 -3.2236 -3.2236 -2.7444 -2.7444 -1.4804 -1.4804 -0.6053 -0.6053 5.4331 5.4331 6.1729 6.1729 6.4985 6.4985 6.9159 6.9159 6.9669 6.9669 7.4608 7.4608 8.2022 8.2022 9.1324 9.1324 9.2266 9.2266 9.5685 9.5685 9.6144 9.6144 9.6594 9.6594 10.0839 10.0839 10.8944 10.8944 11.4898 11.4898 11.8206 11.8206 k =-0.1242 0.2886 0.3141 ( 3628 PWs) bands (ev): -18.1896 -18.1896 -4.8930 -4.8930 -3.2088 -3.2088 -2.7505 -2.7505 -1.5242 -1.5242 -0.5822 -0.5822 5.3989 5.3989 6.2101 6.2101 6.5454 6.5454 6.9157 6.9157 6.9621 6.9621 7.4683 7.4683 8.1742 8.1742 9.1322 9.1322 9.2294 9.2294 9.5931 9.5931 9.6416 9.6416 9.6875 9.6875 10.1077 10.1077 10.8643 10.8643 11.5415 11.5415 11.8458 11.8458 k =-0.1179 0.2741 0.2984 ( 3624 PWs) bands (ev): -18.1922 -18.1922 -4.8833 -4.8833 -3.1934 -3.1934 -2.7557 -2.7557 -1.5675 -1.5675 -0.5600 -0.5600 5.3599 5.3599 6.2530 6.2530 6.5889 6.5889 6.9176 6.9176 6.9601 6.9601 7.4754 7.4754 8.1472 8.1472 9.1288 9.1288 9.2345 9.2345 9.6170 9.6170 9.6679 9.6679 9.7159 9.7159 10.1317 10.1317 10.8362 10.8362 11.5941 11.5941 11.8719 11.8719 k =-0.1117 0.2597 0.2827 ( 3624 PWs) bands (ev): -18.1948 -18.1948 -4.8740 -4.8740 -3.1776 -3.1776 -2.7599 -2.7599 -1.6104 -1.6104 -0.5387 -0.5387 5.3182 5.3182 6.2995 6.2995 6.6269 6.6269 6.9215 6.9215 6.9628 6.9628 7.4819 7.4819 8.1214 8.1214 9.1225 9.1225 9.2412 9.2412 9.6402 9.6402 9.6937 9.6937 9.7441 9.7441 10.1551 10.1551 10.8099 10.8099 11.6473 11.6473 11.8984 11.8984 k =-0.1055 0.2453 0.2670 ( 3632 PWs) bands (ev): -18.1973 -18.1973 -4.8651 -4.8651 -3.1615 -3.1615 -2.7628 -2.7628 -1.6527 -1.6527 -0.5185 -0.5185 5.2749 5.2749 6.3482 6.3482 6.6579 6.6579 6.9256 6.9256 6.9735 6.9735 7.4880 7.4880 8.0966 8.0966 9.1141 9.1141 9.2489 9.2489 9.6630 9.6630 9.7187 9.7187 9.7715 9.7715 10.1774 10.1774 10.7853 10.7853 11.7005 11.7005 11.9251 11.9251 k =-0.0993 0.2309 0.2513 ( 3632 PWs) bands (ev): -18.1998 -18.1998 -4.8568 -4.8568 -3.1456 -3.1456 -2.7643 -2.7643 -1.6944 -1.6944 -0.4993 -0.4993 5.2312 5.2312 6.3976 6.3976 6.6807 6.6807 6.9280 6.9280 6.9950 6.9950 7.4937 7.4937 8.0730 8.0730 9.1044 9.1044 9.2569 9.2569 9.6856 9.6856 9.7431 9.7431 9.7982 9.7982 10.1978 10.1978 10.7626 10.7626 11.7531 11.7531 11.9509 11.9509 k =-0.0931 0.2164 0.2356 ( 3636 PWs) bands (ev): -18.2022 -18.2022 -4.8490 -4.8490 -3.1299 -3.1299 -2.7641 -2.7641 -1.7355 -1.7355 -0.4812 -0.4812 5.1878 5.1878 6.4468 6.4468 6.6960 6.6960 6.9291 6.9291 7.0263 7.0263 7.4990 7.4990 8.0506 8.0506 9.0939 9.0939 9.2647 9.2647 9.7081 9.7081 9.7666 9.7666 9.8238 9.8238 10.2156 10.2156 10.7415 10.7415 11.8041 11.8041 11.9730 11.9730 k =-0.0869 0.2020 0.2199 ( 3636 PWs) bands (ev): -18.2046 -18.2046 -4.8417 -4.8417 -3.1148 -3.1148 -2.7620 -2.7620 -1.7757 -1.7757 -0.4641 -0.4641 5.1453 5.1453 6.4945 6.4945 6.7055 6.7055 6.9296 6.9296 7.0648 7.0648 7.5040 7.5040 8.0295 8.0295 9.0829 9.0829 9.2718 9.2718 9.7307 9.7307 9.7890 9.7890 9.8482 9.8482 10.2304 10.2304 10.7222 10.7222 11.8510 11.8510 11.9745 11.9745 k =-0.0807 0.1876 0.2042 ( 3638 PWs) bands (ev): -18.2068 -18.2068 -4.8350 -4.8350 -3.1007 -3.1007 -2.7578 -2.7578 -1.8152 -1.8152 -0.4482 -0.4482 5.1042 5.1042 6.5394 6.5394 6.7118 6.7118 6.9299 6.9299 7.1077 7.1077 7.5088 7.5088 8.0096 8.0096 9.0718 9.0718 9.2780 9.2780 9.7535 9.7535 9.8104 9.8104 9.8714 9.8714 10.2416 10.2416 10.7044 10.7044 11.8865 11.8865 11.9663 11.9663 k =-0.0745 0.1731 0.1885 ( 3638 PWs) bands (ev): -18.2090 -18.2090 -4.8289 -4.8289 -3.0877 -3.0877 -2.7514 -2.7514 -1.8537 -1.8537 -0.4335 -0.4335 5.0648 5.0648 6.5798 6.5798 6.7177 6.7177 6.9304 6.9304 7.1528 7.1528 7.5134 7.5134 7.9911 7.9911 9.0608 9.0608 9.2831 9.2831 9.7764 9.7764 9.8304 9.8304 9.8932 9.8932 10.2489 10.2489 10.6883 10.6883 11.9000 11.9000 11.9825 11.9825 k =-0.0683 0.1587 0.1728 ( 3634 PWs) bands (ev): -18.2110 -18.2110 -4.8233 -4.8233 -3.0761 -3.0761 -2.7428 -2.7428 -1.8911 -1.8911 -0.4199 -0.4199 5.0276 5.0276 6.6129 6.6129 6.7266 6.7266 6.9311 6.9311 7.1983 7.1983 7.5179 7.5179 7.9739 7.9739 9.0501 9.0501 9.2871 9.2871 9.7993 9.7993 9.8491 9.8491 9.9137 9.9137 10.2524 10.2524 10.6738 10.6738 11.9042 11.9042 12.0122 12.0122 k =-0.0621 0.1443 0.1571 ( 3640 PWs) bands (ev): -18.2128 -18.2128 -4.8183 -4.8183 -3.0660 -3.0660 -2.7320 -2.7320 -1.9274 -1.9274 -0.4075 -0.4075 4.9928 4.9928 6.6354 6.6354 6.7422 6.7422 6.9320 6.9320 7.2429 7.2429 7.5224 7.5224 7.9580 7.9580 9.0399 9.0399 9.2897 9.2897 9.8220 9.8220 9.8664 9.8664 9.9327 9.9327 10.2523 10.2523 10.6608 10.6608 11.9132 11.9132 12.0395 12.0395 k =-0.0559 0.1299 0.1414 ( 3644 PWs) bands (ev): -18.2146 -18.2146 -4.8138 -4.8138 -3.0575 -3.0575 -2.7191 -2.7191 -1.9623 -1.9623 -0.3962 -0.3962 4.9607 4.9607 6.6471 6.6471 6.7648 6.7648 6.9333 6.9333 7.2853 7.2853 7.5272 7.5272 7.9435 7.9435 9.0302 9.0302 9.2913 9.2913 9.8441 9.8441 9.8823 9.8823 9.9503 9.9503 10.2492 10.2492 10.6491 10.6491 11.9302 11.9302 12.0609 12.0609 k =-0.0497 0.1154 0.1257 ( 3644 PWs) bands (ev): -18.2162 -18.2162 -4.8099 -4.8099 -3.0505 -3.0505 -2.7047 -2.7047 -1.9956 -1.9956 -0.3862 -0.3862 4.9313 4.9313 6.6516 6.6516 6.7907 6.7907 6.9351 6.9351 7.3246 7.3246 7.5324 7.5324 7.9305 7.9305 9.0213 9.0213 9.2918 9.2918 9.8651 9.8651 9.8970 9.8970 9.9665 9.9665 10.2436 10.2436 10.6389 10.6389 11.9544 11.9544 12.0784 12.0784 k =-0.0435 0.1010 0.1100 ( 3644 PWs) bands (ev): -18.2176 -18.2176 -4.8064 -4.8064 -3.0449 -3.0449 -2.6891 -2.6891 -2.0271 -2.0271 -0.3773 -0.3773 4.9050 4.9050 6.6522 6.6522 6.8164 6.8164 6.9376 6.9376 7.3597 7.3597 7.5382 7.5382 7.9189 7.9189 9.0132 9.0132 9.2915 9.2915 9.8842 9.8842 9.9107 9.9107 9.9813 9.9813 10.2365 10.2365 10.6301 10.6301 11.9828 11.9828 12.0959 12.0959 k =-0.0372 0.0866 0.0942 ( 3645 PWs) bands (ev): -18.2188 -18.2188 -4.8035 -4.8035 -3.0405 -3.0405 -2.6729 -2.6729 -2.0563 -2.0563 -0.3696 -0.3696 4.8819 4.8819 6.6511 6.6511 6.8395 6.8395 6.9408 6.9408 7.3898 7.3898 7.5450 7.5450 7.9088 7.9088 9.0060 9.0060 9.2906 9.2906 9.9004 9.9004 9.9237 9.9237 9.9947 9.9947 10.2286 10.2286 10.6225 10.6225 12.0093 12.0093 12.1193 12.1193 k =-0.0310 0.0721 0.0785 ( 3637 PWs) bands (ev): -18.2199 -18.2199 -4.8011 -4.8011 -3.0371 -3.0371 -2.6569 -2.6569 -2.0829 -2.0829 -0.3631 -0.3631 4.8621 4.8621 6.6493 6.6493 6.8587 6.8587 6.9449 6.9449 7.4144 7.4144 7.5527 7.5527 7.9003 7.9003 8.9997 8.9997 9.2894 9.2894 9.9132 9.9132 9.9363 9.9363 10.0066 10.0066 10.2207 10.2207 10.6163 10.6163 12.0278 12.0278 12.1538 12.1538 k =-0.0248 0.0577 0.0628 ( 3639 PWs) bands (ev): -18.2208 -18.2208 -4.7991 -4.7991 -3.0346 -3.0346 -2.6419 -2.6419 -2.1062 -2.1062 -0.3578 -0.3578 4.8457 4.8457 6.6474 6.6474 6.8735 6.8735 6.9500 6.9500 7.4332 7.4332 7.5610 7.5610 7.8932 7.8932 8.9945 8.9945 9.2879 9.2879 9.9226 9.9226 9.9479 9.9479 10.0170 10.0170 10.2135 10.2135 10.6112 10.6112 12.0375 12.0375 12.1983 12.1983 k =-0.0186 0.0433 0.0471 ( 3633 PWs) bands (ev): -18.2215 -18.2215 -4.7976 -4.7976 -3.0328 -3.0328 -2.6288 -2.6288 -2.1255 -2.1255 -0.3536 -0.3536 4.8329 4.8329 6.6458 6.6458 6.8838 6.8838 6.9553 6.9553 7.4466 7.4466 7.5691 7.5691 7.8877 7.8877 8.9904 8.9904 9.2865 9.2865 9.9293 9.9293 9.9575 9.9575 10.0255 10.0255 10.2074 10.2074 10.6074 10.6074 12.0415 12.0415 12.2459 12.2459 k =-0.0124 0.0289 0.0314 ( 3625 PWs) bands (ev): -18.2220 -18.2220 -4.7965 -4.7965 -3.0316 -3.0316 -2.6186 -2.6186 -2.1401 -2.1401 -0.3507 -0.3507 4.8237 4.8237 6.6445 6.6445 6.8903 6.8903 6.9602 6.9602 7.4553 7.4553 7.5760 7.5760 7.8838 7.8838 8.9875 8.9875 9.2854 9.2854 9.9338 9.9338 9.9646 9.9646 10.0319 10.0319 10.2028 10.2028 10.6047 10.6047 12.0428 12.0428 12.2869 12.2869 k =-0.0062 0.0144 0.0157 ( 3629 PWs) bands (ev): -18.2223 -18.2223 -4.7959 -4.7959 -3.0309 -3.0309 -2.6120 -2.6120 -2.1492 -2.1492 -0.3489 -0.3489 4.8181 4.8181 6.6436 6.6436 6.8939 6.8939 6.9635 6.9635 7.4602 7.4602 7.5806 7.5806 7.8815 7.8815 8.9857 8.9857 9.2846 9.2846 9.9364 9.9364 9.9690 9.9690 10.0359 10.0359 10.2000 10.2000 10.6030 10.6030 12.0430 12.0430 12.3126 12.3126 k = 0.0000 0.0000 0.0000 ( 3623 PWs) bands (ev): -18.2224 -18.2224 -4.7956 -4.7956 -3.0307 -3.0307 -2.6097 -2.6097 -2.1523 -2.1523 -0.3483 -0.3483 4.8163 4.8163 6.6433 6.6433 6.8950 6.8950 6.9647 6.9647 7.4617 7.4617 7.5823 7.5823 7.8808 7.8808 8.9851 8.9851 9.2843 9.2843 9.9373 9.9373 9.9705 9.9705 10.0373 10.0373 10.1991 10.1991 10.6024 10.6024 12.0430 12.0430 12.3208 12.3208 k = 0.0000 0.0000 0.0000 ( 3623 PWs) bands (ev): -18.2224 -18.2224 -4.7956 -4.7956 -3.0307 -3.0307 -2.6097 -2.6097 -2.1523 -2.1523 -0.3483 -0.3483 4.8163 4.8163 6.6433 6.6433 6.8950 6.8950 6.9647 6.9647 7.4617 7.4617 7.5823 7.5823 7.8808 7.8808 8.9851 8.9851 9.2843 9.2843 9.9373 9.9373 9.9705 9.9705 10.0373 10.0373 10.1991 10.1991 10.6024 10.6024 12.0430 12.0430 12.3208 12.3208 k = 0.0200 0.0086-0.0000 ( 3631 PWs) bands (ev): -18.2224 -18.2224 -4.7958 -4.7958 -3.0319 -3.0319 -2.6097 -2.6097 -2.1497 -2.1497 -0.3500 -0.3500 4.8187 4.8187 6.6419 6.6419 6.8941 6.8941 6.9639 6.9639 7.4626 7.4626 7.5833 7.5833 7.8807 7.8807 8.9851 8.9851 9.2818 9.2818 9.9379 9.9379 9.9710 9.9710 10.0381 10.0381 10.2019 10.2019 10.6024 10.6024 12.0253 12.0253 12.3163 12.3163 k = 0.0400 0.0172-0.0000 ( 3631 PWs) bands (ev): -18.2224 -18.2224 -4.7962 -4.7962 -3.0353 -3.0353 -2.6097 -2.6097 -2.1420 -2.1420 -0.3551 -0.3551 4.8258 4.8258 6.6379 6.6379 6.8914 6.8914 6.9613 6.9613 7.4652 7.4652 7.5862 7.5862 7.8807 7.8807 8.9853 8.9853 9.2745 9.2745 9.9396 9.9396 9.9728 9.9728 10.0405 10.0405 10.2104 10.2104 10.6024 10.6024 11.9741 11.9741 12.3056 12.3056 k = 0.0600 0.0258-0.0000 ( 3623 PWs) bands (ev): -18.2224 -18.2224 -4.7969 -4.7969 -3.0408 -3.0408 -2.6097 -2.6097 -2.1293 -2.1293 -0.3636 -0.3636 4.8377 4.8377 6.6312 6.6312 6.8870 6.8870 6.9571 6.9571 7.4695 7.4695 7.5911 7.5911 7.8808 7.8808 8.9856 8.9856 9.2627 9.2627 9.9423 9.9423 9.9758 9.9758 10.0443 10.0443 10.2245 10.2245 10.6024 10.6024 11.8952 11.8952 12.2928 12.2928 k = 0.0800 0.0344-0.0000 ( 3639 PWs) bands (ev): -18.2224 -18.2224 -4.7979 -4.7979 -3.0482 -3.0482 -2.6097 -2.6097 -2.1118 -2.1118 -0.3754 -0.3754 4.8543 4.8543 6.6219 6.6219 6.8810 6.8810 6.9512 6.9512 7.4753 7.4753 7.5977 7.5977 7.8809 7.8809 8.9861 8.9861 9.2469 9.2469 9.9454 9.9454 9.9799 9.9799 10.0493 10.0493 10.2440 10.2440 10.6023 10.6023 11.7965 11.7965 12.2794 12.2794 k = 0.1000 0.0430-0.0000 ( 3655 PWs) bands (ev): -18.2223 -18.2223 -4.7991 -4.7991 -3.0571 -3.0571 -2.6097 -2.6097 -2.0899 -2.0899 -0.3904 -0.3904 4.8752 4.8752 6.6101 6.6101 6.8737 6.8737 6.9441 6.9441 7.4824 7.4824 7.6058 7.6058 7.8810 7.8810 8.9865 8.9865 9.2282 9.2282 9.9489 9.9489 9.9851 9.9851 10.0552 10.0552 10.2685 10.2685 10.6020 10.6020 11.6845 11.6845 12.2656 12.2656 k = 0.1200 0.0516-0.0000 ( 3659 PWs) bands (ev): -18.2223 -18.2223 -4.8006 -4.8006 -3.0674 -3.0674 -2.6097 -2.6097 -2.0640 -2.0640 -0.4086 -0.4086 4.9005 4.9005 6.5958 6.5958 6.8654 6.8654 6.9359 6.9359 7.4907 7.4907 7.6152 7.6152 7.8811 7.8811 8.9870 8.9870 9.2073 9.2073 9.9523 9.9523 9.9912 9.9912 10.0620 10.0620 10.2976 10.2976 10.6019 10.6019 11.5645 11.5645 12.2510 12.2510 k = 0.1400 0.0602-0.0000 ( 3663 PWs) bands (ev): -18.2223 -18.2223 -4.8023 -4.8023 -3.0786 -3.0786 -2.6097 -2.6097 -2.0344 -2.0344 -0.4299 -0.4299 4.9299 4.9299 6.5792 6.5792 6.8562 6.8562 6.9269 6.9269 7.4999 7.4999 7.6256 7.6256 7.8812 7.8812 8.9876 8.9876 9.1848 9.1848 9.9556 9.9556 9.9984 9.9984 10.0696 10.0696 10.3304 10.3304 10.6018 10.6018 11.4398 11.4398 12.2353 12.2353 k = 0.1600 0.0688-0.0000 ( 3663 PWs) bands (ev): -18.2223 -18.2223 -4.8041 -4.8041 -3.0905 -3.0905 -2.6096 -2.6096 -2.0015 -2.0015 -0.4541 -0.4541 4.9632 4.9632 6.5603 6.5603 6.8464 6.8464 6.9173 6.9173 7.5098 7.5098 7.6369 7.6369 7.8814 7.8814 8.9883 8.9883 9.1612 9.1612 9.9587 9.9587 10.0066 10.0066 10.0780 10.0780 10.3663 10.3663 10.6018 10.6018 11.3129 11.3129 12.2184 12.2184 k = 0.1800 0.0774-0.0000 ( 3667 PWs) bands (ev): -18.2223 -18.2223 -4.8062 -4.8062 -3.1028 -3.1028 -2.6096 -2.6096 -1.9655 -1.9655 -0.4811 -0.4811 5.0000 5.0000 6.5393 6.5393 6.8362 6.8362 6.9071 6.9071 7.5202 7.5202 7.6488 7.6488 7.8816 7.8816 8.9891 8.9891 9.1371 9.1371 9.9616 9.9616 10.0155 10.0155 10.0871 10.0871 10.4046 10.4046 10.6016 10.6016 11.1859 11.1859 12.2004 12.2004 k = 0.2000 0.0860-0.0000 ( 3659 PWs) bands (ev): -18.2223 -18.2223 -4.8083 -4.8083 -3.1152 -3.1152 -2.6096 -2.6096 -1.9270 -1.9270 -0.5108 -0.5108 5.0402 5.0402 6.5163 6.5163 6.8257 6.8257 6.8967 6.8967 7.5310 7.5310 7.6611 7.6611 7.8818 7.8818 8.9901 8.9901 9.1131 9.1131 9.9643 9.9643 10.0253 10.0253 10.0970 10.0970 10.4444 10.4444 10.6014 10.6014 11.0603 11.0603 12.1813 12.1813 k = 0.2200 0.0947-0.0000 ( 3659 PWs) bands (ev): -18.2223 -18.2223 -4.8105 -4.8105 -3.1275 -3.1275 -2.6096 -2.6096 -1.8860 -1.8860 -0.5430 -0.5430 5.0832 5.0832 6.4915 6.4915 6.8153 6.8153 6.8862 6.8862 7.5418 7.5418 7.6734 7.6734 7.8820 7.8820 8.9911 8.9911 9.0895 9.0895 9.9667 9.9667 10.0355 10.0355 10.1075 10.1075 10.4853 10.4853 10.6012 10.6012 10.9371 10.9371 12.1614 12.1614 k = 0.2400 0.1033-0.0000 ( 3651 PWs) bands (ev): -18.2222 -18.2222 -4.8128 -4.8128 -3.1395 -3.1395 -2.6095 -2.6095 -1.8430 -1.8430 -0.5775 -0.5775 5.1289 5.1289 6.4650 6.4650 6.8050 6.8050 6.8757 6.8757 7.5526 7.5526 7.6857 7.6857 7.8823 7.8823 8.9924 8.9924 9.0665 9.0665 9.9688 9.9688 10.0463 10.0463 10.1186 10.1186 10.5264 10.5264 10.6006 10.6006 10.8179 10.8179 12.1408 12.1408 k = 0.2600 0.1119-0.0000 ( 3643 PWs) bands (ev): -18.2222 -18.2222 -4.8151 -4.8151 -3.1511 -3.1511 -2.6095 -2.6095 -1.7982 -1.7982 -0.6143 -0.6143 5.1767 5.1767 6.4371 6.4371 6.7950 6.7950 6.8657 6.8657 7.5631 7.5631 7.6977 7.6977 7.8825 7.8825 8.9936 8.9936 9.0445 9.0445 9.9706 9.9706 10.0573 10.0573 10.1301 10.1301 10.5673 10.5673 10.5990 10.5990 10.7042 10.7042 12.1200 12.1200 k = 0.2800 0.1205-0.0000 ( 3618 PWs) bands (ev): -18.2222 -18.2222 -4.8174 -4.8174 -3.1621 -3.1621 -2.6095 -2.6095 -1.7519 -1.7519 -0.6531 -0.6531 5.2263 5.2263 6.4077 6.4077 6.7855 6.7855 6.8559 6.8559 7.5733 7.5733 7.7094 7.7094 7.8828 7.8828 8.9950 8.9950 9.0239 9.0239 9.9723 9.9723 10.0684 10.0684 10.1419 10.1419 10.5784 10.5784 10.6075 10.6075 10.6150 10.6150 12.0991 12.0991 k = 0.3000 0.1291-0.0000 ( 3618 PWs) bands (ev): -18.2222 -18.2222 -4.8196 -4.8196 -3.1725 -3.1725 -2.6095 -2.6095 -1.7042 -1.7042 -0.6939 -0.6939 5.2771 5.2771 6.3772 6.3772 6.7764 6.7764 6.8466 6.8466 7.5830 7.5830 7.7204 7.7204 7.8830 7.8830 8.9964 8.9964 9.0044 9.0044 9.9737 9.9737 10.0793 10.0793 10.1538 10.1538 10.4851 10.4851 10.6046 10.6046 10.6462 10.6462 12.0784 12.0784 k = 0.3200 0.1377-0.0000 ( 3606 PWs) bands (ev): -18.2222 -18.2222 -4.8217 -4.8217 -3.1820 -3.1820 -2.6094 -2.6094 -1.6553 -1.6553 -0.7363 -0.7363 5.3286 5.3286 6.3457 6.3457 6.7680 6.7680 6.8379 6.8379 7.5922 7.5922 7.7308 7.7308 7.8833 7.8833 8.9864 8.9864 8.9980 8.9980 9.9749 9.9749 10.0897 10.0897 10.1657 10.1657 10.3900 10.3900 10.6034 10.6034 10.6830 10.6830 12.0583 12.0583 k = 0.3400 0.1463-0.0000 ( 3610 PWs) bands (ev): -18.2222 -18.2222 -4.8237 -4.8237 -3.1908 -3.1908 -2.6094 -2.6094 -1.6056 -1.6056 -0.7803 -0.7803 5.3801 5.3801 6.3134 6.3134 6.7603 6.7603 6.8299 6.8299 7.6005 7.6005 7.7403 7.7403 7.8836 7.8836 8.9699 8.9699 8.9995 8.9995 9.9759 9.9759 10.0989 10.0989 10.1771 10.1771 10.3025 10.3025 10.6029 10.6029 10.7174 10.7174 12.0391 12.0392 k = 0.3600 0.1549-0.0000 ( 3610 PWs) bands (ev): -18.2222 -18.2222 -4.8256 -4.8256 -3.1986 -3.1986 -2.6094 -2.6094 -1.5552 -1.5552 -0.8256 -0.8256 5.4311 5.4311 6.2808 6.2808 6.7533 6.7533 6.8226 6.8226 7.6081 7.6081 7.7489 7.7489 7.8838 7.8838 8.9553 8.9553 9.0011 9.0011 9.9768 9.9768 10.1054 10.1054 10.1879 10.1879 10.2253 10.2253 10.6027 10.6027 10.7490 10.7490 12.0213 12.0213 k = 0.3800 0.1635-0.0000 ( 3594 PWs) bands (ev): -18.2221 -18.2221 -4.8272 -4.8272 -3.2054 -3.2054 -2.6094 -2.6094 -1.5042 -1.5042 -0.8720 -0.8720 5.4807 5.4807 6.2482 6.2482 6.7471 6.7471 6.8162 6.8162 7.6149 7.6149 7.7565 7.7565 7.8841 7.8841 8.9425 8.9425 9.0028 9.0028 9.9775 9.9775 10.1015 10.1015 10.1666 10.1666 10.1979 10.1979 10.6027 10.6027 10.7775 10.7775 12.0050 12.0050 k = 0.4000 0.1721-0.0000 ( 3578 PWs) bands (ev): -18.2221 -18.2221 -4.8287 -4.8287 -3.2112 -3.2112 -2.6093 -2.6093 -1.4531 -1.4531 -0.9193 -0.9193 5.5277 5.5277 6.2162 6.2162 6.7420 6.7420 6.8108 6.8108 7.6207 7.6207 7.7631 7.7631 7.8843 7.8843 8.9316 8.9316 9.0043 9.0043 9.9781 9.9781 10.0678 10.0678 10.1463 10.1463 10.2069 10.2069 10.6027 10.6027 10.8023 10.8023 11.9906 11.9906 k = 0.4200 0.1807-0.0000 ( 3586 PWs) bands (ev): -18.2221 -18.2221 -4.8299 -4.8299 -3.2161 -3.2161 -2.6093 -2.6093 -1.4022 -1.4022 -0.9671 -0.9671 5.5709 5.5709 6.1859 6.1859 6.7375 6.7375 6.8062 6.8062 7.6255 7.6255 7.7685 7.7685 7.8845 7.8845 8.9226 8.9226 9.0057 9.0057 9.9785 9.9785 10.0226 10.0226 10.1467 10.1467 10.2146 10.2146 10.6025 10.6025 10.8231 10.8231 11.9784 11.9784 k = 0.4400 0.1893-0.0000 ( 3562 PWs) bands (ev): -18.2221 -18.2221 -4.8309 -4.8309 -3.2198 -3.2198 -2.6093 -2.6093 -1.3522 -1.3522 -1.0148 -1.0148 5.6086 5.6086 6.1587 6.1587 6.7341 6.7341 6.8026 6.8026 7.6293 7.6293 7.7728 7.7728 7.8849 7.8849 8.9155 8.9155 9.0069 9.0069 9.9791 9.9791 9.9839 9.9839 10.1504 10.1504 10.2210 10.2210 10.6024 10.6024 10.8396 10.8396 11.9686 11.9686 k = 0.4600 0.1979-0.0000 ( 3562 PWs) bands (ev): -18.2221 -18.2221 -4.8316 -4.8316 -3.2225 -3.2225 -2.6093 -2.6093 -1.3044 -1.3044 -1.0608 -1.0608 5.6384 5.6384 6.1365 6.1365 6.7316 6.7316 6.8000 6.8000 7.6320 7.6320 7.7759 7.7759 7.8850 7.8850 8.9104 8.9104 9.0078 9.0078 9.9552 9.9552 9.9794 9.9794 10.1536 10.1536 10.2256 10.2256 10.6024 10.6024 10.8516 10.8516 11.9615 11.9615 k = 0.4800 0.2065-0.0000 ( 3566 PWs) bands (ev): -18.2221 -18.2221 -4.8320 -4.8320 -3.2242 -3.2242 -2.6093 -2.6093 -1.2634 -1.2634 -1.1008 -1.1008 5.6579 5.6579 6.1216 6.1216 6.7301 6.7301 6.7984 6.7984 7.6337 7.6337 7.7777 7.7777 7.8851 7.8851 8.9073 8.9073 9.0084 9.0084 9.9377 9.9377 9.9795 9.9795 10.1556 10.1556 10.2284 10.2284 10.6024 10.6024 10.8588 10.8588 11.9571 11.9571 k = 0.5000 0.2151-0.0000 ( 3562 PWs) bands (ev): -18.2221 -18.2221 -4.8322 -4.8322 -3.2247 -3.2247 -2.6093 -2.6093 -1.2440 -1.2440 -1.1198 -1.1198 5.6647 5.6647 6.1164 6.1164 6.7296 6.7296 6.7979 6.7979 7.6342 7.6342 7.7783 7.7783 7.8851 7.8851 8.9063 8.9063 9.0086 9.0086 9.9318 9.9318 9.9795 9.9795 10.1564 10.1564 10.2293 10.2293 10.6024 10.6024 10.8612 10.8612 11.9557 11.9557 k = 0.5000 0.2151-0.0000 ( 3562 PWs) bands (ev): -18.2221 -18.2221 -4.8322 -4.8322 -3.2247 -3.2247 -2.6093 -2.6093 -1.2440 -1.2440 -1.1198 -1.1198 5.6647 5.6647 6.1164 6.1164 6.7296 6.7296 6.7979 6.7979 7.6342 7.6342 7.7783 7.7783 7.8851 7.8851 8.9063 8.9063 9.0086 9.0086 9.9318 9.9318 9.9795 9.9795 10.1564 10.1564 10.2293 10.2293 10.6024 10.6024 10.8612 10.8612 11.9557 11.9557 k = 0.4937 0.2298 0.0159 ( 3574 PWs) bands (ev): -18.2220 -18.2220 -4.8323 -4.8323 -3.2246 -3.2246 -2.6106 -2.6106 -1.2445 -1.2445 -1.1178 -1.1178 5.6652 5.6652 6.1150 6.1150 6.7303 6.7303 6.7985 6.7985 7.6316 7.6316 7.7756 7.7756 7.8857 7.8857 8.9087 8.9087 9.0087 9.0087 9.9314 9.9314 9.9787 9.9787 10.1551 10.1551 10.2272 10.2272 10.6044 10.6044 10.8634 10.8634 11.9538 11.9538 k = 0.4874 0.2444 0.0319 ( 3578 PWs) bands (ev): -18.2217 -18.2217 -4.8327 -4.8327 -3.2243 -3.2243 -2.6146 -2.6146 -1.2458 -1.2458 -1.1117 -1.1117 5.6671 5.6671 6.1110 6.1110 6.7322 6.7322 6.8001 6.8001 7.6235 7.6235 7.7678 7.7678 7.8874 7.8874 8.9159 8.9159 9.0093 9.0093 9.9301 9.9301 9.9760 9.9760 10.1514 10.1514 10.2211 10.2211 10.6109 10.6109 10.8702 10.8702 11.9472 11.9472 k = 0.4811 0.2591 0.0478 ( 3586 PWs) bands (ev): -18.2212 -18.2212 -4.8333 -4.8333 -3.2237 -3.2237 -2.6210 -2.6210 -1.2476 -1.2476 -1.1021 -1.1021 5.6702 5.6702 6.1044 6.1044 6.7353 6.7353 6.8028 6.8028 7.6093 7.6093 7.7559 7.7559 7.8903 7.8903 8.9271 8.9271 9.0104 9.0104 9.9279 9.9279 9.9716 9.9716 10.1452 10.1452 10.2118 10.2118 10.6211 10.6211 10.8813 10.8813 11.9338 11.9338 k = 0.4748 0.2737 0.0638 ( 3588 PWs) bands (ev): -18.2205 -18.2205 -4.8341 -4.8341 -3.2231 -3.2231 -2.6297 -2.6297 -1.2497 -1.2497 -1.0892 -1.0892 5.6742 5.6742 6.0952 6.0952 6.7396 6.7396 6.8066 6.8066 7.5883 7.5883 7.7414 7.7414 7.8947 7.8947 8.9408 8.9408 9.0130 9.0130 9.9248 9.9248 9.9656 9.9656 10.1368 10.1368 10.2003 10.2003 10.6345 10.6345 10.8968 10.8968 11.9124 11.9124 k = 0.4685 0.2884 0.0797 ( 3584 PWs) bands (ev): -18.2196 -18.2196 -4.8353 -4.8353 -3.2223 -3.2223 -2.6405 -2.6405 -1.2518 -1.2518 -1.0736 -1.0736 5.6792 5.6792 6.0838 6.0838 6.7449 6.7449 6.8114 6.8114 7.5602 7.5602 7.7255 7.7255 7.9005 7.9005 8.9546 8.9546 9.0185 9.0185 9.9208 9.9208 9.9579 9.9579 10.1258 10.1258 10.1881 10.1881 10.6503 10.6503 10.9165 10.9165 11.8838 11.8838 k = 0.4622 0.3030 0.0957 ( 3592 PWs) bands (ev): -18.2185 -18.2185 -4.8368 -4.8368 -3.2214 -3.2214 -2.6529 -2.6529 -1.2538 -1.2538 -1.0557 -1.0557 5.6847 5.6847 6.0701 6.0701 6.7512 6.7512 6.8172 6.8172 7.5248 7.5248 7.7093 7.7093 7.9077 7.9077 8.9650 8.9650 9.0297 9.0297 9.9157 9.9157 9.9486 9.9486 10.1119 10.1119 10.1766 10.1766 10.6679 10.6679 10.9404 10.9404 11.8499 11.8499 k = 0.4559 0.3176 0.1116 ( 3592 PWs) bands (ev): -18.2172 -18.2172 -4.8386 -4.8386 -3.2206 -3.2206 -2.6666 -2.6666 -1.2556 -1.2556 -1.0358 -1.0358 5.6907 5.6907 6.0545 6.0545 6.7584 6.7584 6.8240 6.8240 7.4831 7.4831 7.6930 7.6930 7.9162 7.9162 8.9700 8.9700 9.0478 9.0478 9.9095 9.9095 9.9376 9.9376 10.0951 10.0951 10.1672 10.1672 10.6868 10.6868 10.9684 10.9684 11.8125 11.8125 k = 0.4496 0.3323 0.1276 ( 3588 PWs) bands (ev): -18.2157 -18.2157 -4.8408 -4.8408 -3.2199 -3.2199 -2.6812 -2.6812 -1.2571 -1.2571 -1.0142 -1.0142 5.6967 5.6967 6.0372 6.0372 6.7664 6.7664 6.8317 6.8317 7.4363 7.4363 7.6768 7.6768 7.9262 7.9262 8.9704 8.9704 9.0712 9.0712 9.9020 9.9020 9.9253 9.9253 10.0753 10.0753 10.1608 10.1608 10.7065 10.7065 11.0002 11.0002 11.7731 11.7731 k = 0.4433 0.3469 0.1435 ( 3588 PWs) bands (ev): -18.2141 -18.2141 -4.8434 -4.8434 -3.2194 -3.2194 -2.6963 -2.6963 -1.2583 -1.2583 -0.9913 -0.9913 5.7024 5.7024 6.0184 6.0184 6.7750 6.7750 6.8402 6.8402 7.3857 7.3857 7.6603 7.6603 7.9376 7.9376 8.9678 8.9678 9.0974 9.0974 9.8929 9.8929 9.9117 9.9117 10.0532 10.0532 10.1577 10.1577 10.7264 10.7264 11.0355 11.0355 11.7329 11.7329 k = 0.4370 0.3616 0.1595 ( 3592 PWs) bands (ev): -18.2123 -18.2123 -4.8464 -4.8464 -3.2193 -3.2193 -2.7114 -2.7114 -1.2592 -1.2592 -0.9673 -0.9673 5.7072 5.7072 5.9983 5.9983 6.7843 6.7843 6.8495 6.8495 7.3326 7.3326 7.6434 7.6434 7.9503 7.9503 8.9632 8.9632 9.1251 9.1251 9.8817 9.8817 9.8973 9.8973 10.0292 10.0292 10.1581 10.1581 10.7463 10.7463 11.0740 11.0740 11.6930 11.6930 k = 0.4307 0.3762 0.1754 ( 3596 PWs) bands (ev): -18.2104 -18.2104 -4.8499 -4.8499 -3.2196 -3.2196 -2.7261 -2.7261 -1.2599 -1.2599 -0.9425 -0.9425 5.7106 5.7106 5.9771 5.9771 6.7942 6.7942 6.8594 6.8594 7.2786 7.2786 7.6260 7.6260 7.9644 7.9644 8.9571 8.9571 9.1530 9.1530 9.8677 9.8677 9.8828 9.8828 10.0037 10.0037 10.1623 10.1623 10.7657 10.7657 11.1150 11.1150 11.6543 11.6543 k = 0.4244 0.3909 0.1913 ( 3604 PWs) bands (ev): -18.2083 -18.2083 -4.8539 -4.8539 -3.2205 -3.2205 -2.7399 -2.7399 -1.2603 -1.2603 -0.9171 -0.9171 5.7121 5.7121 5.9551 5.9551 6.8046 6.8046 6.8697 6.8697 7.2250 7.2250 7.6079 7.6079 7.9798 7.9798 8.9500 8.9500 9.1804 9.1804 9.8506 9.8506 9.8684 9.8684 9.9771 9.9771 10.1702 10.1702 10.7845 10.7845 11.1577 11.1577 11.6173 11.6173 k = 0.4181 0.4055 0.2073 ( 3612 PWs) bands (ev): -18.2062 -18.2062 -4.8584 -4.8584 -3.2222 -3.2222 -2.7526 -2.7526 -1.2605 -1.2605 -0.8914 -0.8914 5.7110 5.7110 5.9325 5.9325 6.8156 6.8156 6.8804 6.8804 7.1731 7.1731 7.5893 7.5893 7.9966 7.9966 8.9421 8.9421 9.2066 9.2066 9.8310 9.8310 9.8535 9.8535 9.9497 9.9497 10.1821 10.1821 10.8023 10.8023 11.2010 11.2010 11.5828 11.5828 k = 0.4118 0.4202 0.2232 ( 3612 PWs) bands (ev): -18.2039 -18.2039 -4.8635 -4.8635 -3.2246 -3.2246 -2.7637 -2.7637 -1.2605 -1.2605 -0.8657 -0.8657 5.7066 5.7066 5.9096 5.9096 6.8270 6.8270 6.8911 6.8911 7.1243 7.1243 7.5700 7.5700 8.0148 8.0148 8.9337 8.9337 9.2312 9.2312 9.8094 9.8094 9.8376 9.8376 9.9216 9.9216 10.1980 10.1980 10.8190 10.8190 11.2435 11.2435 11.5512 11.5512 k = 0.4055 0.4348 0.2392 ( 3616 PWs) bands (ev): -18.2015 -18.2015 -4.8692 -4.8692 -3.2279 -3.2279 -2.7730 -2.7730 -1.2602 -1.2602 -0.8400 -0.8400 5.6984 5.6984 5.8866 5.8866 6.8390 6.8390 6.9014 6.9014 7.0801 7.0801 7.5501 7.5501 8.0343 8.0343 8.9251 8.9251 9.2537 9.2537 9.7862 9.7862 9.8202 9.8202 9.8931 9.8931 10.2181 10.2181 10.8342 10.8342 11.2834 11.2834 11.5227 11.5227 k = 0.3992 0.4495 0.2551 ( 3628 PWs) bands (ev): -18.1990 -18.1990 -4.8754 -4.8754 -3.2322 -3.2322 -2.7803 -2.7803 -1.2598 -1.2598 -0.8147 -0.8147 5.6858 5.6858 5.8637 5.8637 6.8513 6.8513 6.9104 6.9104 7.0422 7.0422 7.5297 7.5297 8.0551 8.0551 8.9163 8.9163 9.2736 9.2736 9.7615 9.7615 9.8012 9.8012 9.8644 9.8644 10.2422 10.2422 10.8479 10.8479 11.3186 11.3186 11.4975 11.4975 k = 0.3929 0.4641 0.2711 ( 3622 PWs) bands (ev): -18.1965 -18.1965 -4.8822 -4.8822 -3.2373 -3.2373 -2.7854 -2.7854 -1.2592 -1.2592 -0.7899 -0.7899 5.6684 5.6684 5.8411 5.8411 6.8641 6.8641 6.9163 6.9163 7.0132 7.0132 7.5089 7.5089 8.0772 8.0772 8.9078 8.9078 9.2908 9.2908 9.7356 9.7356 9.7801 9.7801 9.8359 9.8359 10.2705 10.2705 10.8598 10.8598 11.3469 11.3469 11.4758 11.4758 k = 0.3866 0.4788 0.2870 ( 3634 PWs) bands (ev): -18.1939 -18.1939 -4.8896 -4.8896 -3.2432 -3.2432 -2.7883 -2.7883 -1.2584 -1.2584 -0.7659 -0.7659 5.6459 5.6459 5.8191 5.8191 6.8772 6.8772 6.9162 6.9162 6.9962 6.9962 7.4876 7.4876 8.1006 8.1006 8.8996 8.8996 9.3050 9.3050 9.7084 9.7084 9.7565 9.7565 9.8081 9.8081 10.3027 10.3027 10.8698 10.8698 11.3658 11.3658 11.4576 11.4576 k = 0.3803 0.4934 0.3030 ( 3630 PWs) bands (ev): -18.1913 -18.1913 -4.8975 -4.8975 -3.2498 -3.2498 -2.7890 -2.7890 -1.2574 -1.2574 -0.7428 -0.7428 5.6186 5.6186 5.7979 5.7979 6.8907 6.8907 6.9095 6.9095 6.9923 6.9923 7.4661 7.4661 8.1253 8.1253 8.8919 8.8919 9.3159 9.3159 9.6802 9.6802 9.7303 9.7303 9.7814 9.7814 10.3388 10.3388 10.8780 10.8780 11.3733 11.3733 11.4430 11.4430 k = 0.3740 0.5081 0.3189 ( 3630 PWs) bands (ev): -18.1886 -18.1886 -4.9059 -4.9059 -3.2570 -3.2570 -2.7877 -2.7877 -1.2562 -1.2562 -0.7208 -0.7208 5.5866 5.5866 5.7776 5.7776 6.8993 6.8993 6.9054 6.9054 6.9972 6.9972 7.4443 7.4443 8.1513 8.1513 8.8850 8.8850 9.3236 9.3236 9.6511 9.6511 9.7016 9.7016 9.7559 9.7559 10.3785 10.3785 10.8843 10.8843 11.3684 11.3684 11.4317 11.4317 k = 0.3677 0.5227 0.3348 ( 3626 PWs) bands (ev): -18.1860 -18.1860 -4.9147 -4.9147 -3.2645 -3.2645 -2.7845 -2.7845 -1.2547 -1.2547 -0.7001 -0.7001 5.5505 5.5505 5.7583 5.7583 6.8920 6.8920 6.9192 6.9192 7.0061 7.0061 7.4224 7.4224 8.1786 8.1786 8.8788 8.8788 9.3279 9.3279 9.6212 9.6212 9.6706 9.6706 9.7315 9.7315 10.4214 10.4214 10.8886 10.8886 11.3506 11.3506 11.4237 11.4237 k = 0.3614 0.5374 0.3508 ( 3626 PWs) bands (ev): -18.1834 -18.1834 -4.9239 -4.9239 -3.2723 -3.2723 -2.7795 -2.7795 -1.2529 -1.2529 -0.6808 -0.6808 5.5113 5.5113 5.7404 5.7404 6.8876 6.8876 6.9336 6.9336 7.0168 7.0168 7.4004 7.4004 8.2070 8.2070 8.8737 8.8737 9.3291 9.3291 9.5904 9.5904 9.6380 9.6380 9.7078 9.7078 10.4670 10.4670 10.8912 10.8912 11.3211 11.3211 11.4188 11.4188 k = 0.3551 0.5520 0.3667 ( 3630 PWs) bands (ev): -18.1808 -18.1808 -4.9334 -4.9334 -3.2800 -3.2800 -2.7731 -2.7731 -1.2507 -1.2507 -0.6632 -0.6632 5.4695 5.4695 5.7238 5.7238 6.8867 6.8867 6.9484 6.9484 7.0282 7.0282 7.3784 7.3784 8.2366 8.2366 8.8695 8.8695 9.3272 9.3272 9.5589 9.5589 9.6042 9.6042 9.6846 9.6846 10.5148 10.5148 10.8921 10.8921 11.2819 11.2819 11.4168 11.4168 k = 0.3488 0.5666 0.3827 ( 3638 PWs) bands (ev): -18.1783 -18.1783 -4.9431 -4.9431 -3.2877 -3.2877 -2.7653 -2.7653 -1.2481 -1.2481 -0.6474 -0.6474 5.4263 5.4263 5.7087 5.7087 6.8889 6.8889 6.9633 6.9633 7.0399 7.0399 7.3566 7.3566 8.2673 8.2673 8.8665 8.8665 9.3223 9.3223 9.5267 9.5267 9.5696 9.5696 9.6619 9.6619 10.5635 10.5635 10.8916 10.8916 11.2356 11.2356 11.4175 11.4175 k = 0.3425 0.5813 0.3986 ( 3642 PWs) bands (ev): -18.1758 -18.1758 -4.9529 -4.9529 -3.2952 -3.2952 -2.7566 -2.7566 -1.2450 -1.2450 -0.6335 -0.6335 5.3825 5.3825 5.6953 5.6953 6.8936 6.8936 6.9785 6.9785 7.0515 7.0515 7.3349 7.3349 8.2991 8.2991 8.8647 8.8647 9.3148 9.3148 9.4937 9.4937 9.5347 9.5347 9.6397 9.6397 10.6115 10.6115 10.8898 10.8898 11.1862 11.1862 11.4206 11.4206 k = 0.3362 0.5959 0.4146 ( 3640 PWs) bands (ev): -18.1734 -18.1734 -4.9628 -4.9628 -3.3023 -3.3023 -2.7470 -2.7470 -1.2413 -1.2413 -0.6218 -0.6218 5.3390 5.3390 5.6837 5.6837 6.9001 6.9001 6.9937 6.9937 7.0629 7.0629 7.3136 7.3136 8.3320 8.3320 8.8641 8.8641 9.3048 9.3048 9.4600 9.4600 9.5000 9.5000 9.6179 9.6179 10.6559 10.6559 10.8870 10.8870 11.1382 11.1382 11.4258 11.4258 k = 0.3299 0.6106 0.4305 ( 3636 PWs) bands (ev): -18.1711 -18.1711 -4.9725 -4.9725 -3.3090 -3.3090 -2.7369 -2.7369 -1.2370 -1.2370 -0.6123 -0.6123 5.2965 5.2965 5.6740 5.6740 6.9075 6.9075 7.0089 7.0089 7.0740 7.0740 7.2926 7.2926 8.3659 8.3659 8.8648 8.8648 9.2925 9.2925 9.4254 9.4254 9.4659 9.4659 9.5968 9.5968 10.6912 10.6912 10.8837 10.8837 11.0988 11.0988 11.4330 11.4330 k = 0.3236 0.6252 0.4465 ( 3630 PWs) bands (ev): -18.1690 -18.1690 -4.9821 -4.9821 -3.3153 -3.3153 -2.7264 -2.7264 -1.2320 -1.2320 -0.6052 -0.6052 5.2558 5.2558 5.6663 5.6663 6.9151 6.9151 7.0240 7.0240 7.0846 7.0846 7.2720 7.2720 8.4008 8.4008 8.8669 8.8669 9.2782 9.2782 9.3899 9.3899 9.4328 9.4328 9.5765 9.5765 10.7094 10.7094 10.8800 10.8800 11.0775 11.0775 11.4417 11.4417 k = 0.3173 0.6399 0.4624 ( 3632 PWs) bands (ev): -18.1669 -18.1669 -4.9913 -4.9913 -3.3210 -3.3210 -2.7158 -2.7158 -1.2262 -1.2262 -0.6006 -0.6006 5.2174 5.2174 5.6607 5.6607 6.9221 6.9221 7.0389 7.0389 7.0947 7.0947 7.2521 7.2521 8.4366 8.4366 8.8704 8.8704 9.2620 9.2620 9.3537 9.3537 9.4010 9.4010 9.5569 9.5569 10.7032 10.7032 10.8760 10.8760 11.0826 11.0826 11.4517 11.4517 k = 0.3109 0.6545 0.4784 ( 3624 PWs) bands (ev): -18.1650 -18.1650 -5.0002 -5.0002 -3.3262 -3.3262 -2.7052 -2.7052 -1.2194 -1.2194 -0.5986 -0.5986 5.1820 5.1820 5.6573 5.6573 6.9279 6.9279 7.0531 7.0531 7.1044 7.1044 7.2329 7.2329 8.4732 8.4732 8.8752 8.8752 9.2439 9.2439 9.3175 9.3175 9.3707 9.3707 9.5383 9.5383 10.6742 10.6742 10.8720 10.8720 11.1136 11.1136 11.4627 11.4627 k = 0.3046 0.6692 0.4943 ( 3624 PWs) bands (ev): -18.1632 -18.1632 -5.0085 -5.0085 -3.3309 -3.3309 -2.6949 -2.6949 -1.2116 -1.2116 -0.5993 -0.5993 5.1501 5.1501 5.6561 5.6561 6.9317 6.9317 7.0665 7.0665 7.1138 7.1138 7.2145 7.2145 8.5106 8.5106 8.8814 8.8814 9.2234 9.2234 9.2823 9.2823 9.3421 9.3421 9.5207 9.5207 10.6307 10.6307 10.8682 10.8682 11.1628 11.1628 11.4744 11.4744 k = 0.2983 0.6838 0.5102 ( 3626 PWs) bands (ev): -18.1616 -18.1616 -5.0162 -5.0162 -3.3350 -3.3350 -2.6850 -2.6850 -1.2027 -1.2027 -0.6028 -0.6028 5.1219 5.1219 5.6572 5.6572 6.9329 6.9329 7.0782 7.0782 7.1231 7.1231 7.1974 7.1974 8.5488 8.5488 8.8890 8.8890 9.1989 9.1989 9.2503 9.2503 9.3152 9.3152 9.5042 9.5042 10.5799 10.5799 10.8649 10.8649 11.2232 11.2232 11.4866 11.4866 k = 0.2920 0.6985 0.5262 ( 3632 PWs) bands (ev): -18.1602 -18.1602 -5.0232 -5.0232 -3.3386 -3.3386 -2.6757 -2.6757 -1.1927 -1.1927 -0.6091 -0.6091 5.0978 5.0978 5.6607 5.6607 6.9310 6.9310 7.0875 7.0875 7.1327 7.1327 7.1821 7.1821 8.5875 8.5875 8.8978 8.8978 9.1690 9.1690 9.2235 9.2235 9.2903 9.2903 9.4889 9.4889 10.5265 10.5265 10.8624 10.8624 11.2903 11.2903 11.4989 11.4989 k = 0.2857 0.7131 0.5421 ( 3628 PWs) bands (ev): -18.1589 -18.1589 -5.0294 -5.0294 -3.3417 -3.3417 -2.6672 -2.6672 -1.1814 -1.1814 -0.6182 -0.6182 5.0781 5.0781 5.6665 5.6665 6.9253 6.9253 7.0930 7.0930 7.1421 7.1421 7.1703 7.1703 8.6268 8.6268 8.9079 8.9079 9.1345 9.1345 9.2019 9.2019 9.2678 9.2678 9.4749 9.4749 10.4728 10.4728 10.8611 10.8611 11.3618 11.3618 11.5113 11.5113 k = 0.2794 0.7278 0.5581 ( 3628 PWs) bands (ev): -18.1579 -18.1579 -5.0348 -5.0348 -3.3443 -3.3443 -2.6595 -2.6595 -1.1688 -1.1688 -0.6301 -0.6301 5.0630 5.0630 5.6746 5.6746 6.9154 6.9154 7.0938 7.0938 7.1469 7.1469 7.1674 7.1674 8.6666 8.6666 8.9188 8.9188 9.0976 9.0976 9.1838 9.1838 9.2479 9.2479 9.4623 9.4623 10.4202 10.4202 10.8611 10.8611 11.4361 11.4361 11.5237 11.5237 k = 0.2731 0.7424 0.5740 ( 3624 PWs) bands (ev): -18.1570 -18.1570 -5.0392 -5.0392 -3.3463 -3.3463 -2.6529 -2.6529 -1.1548 -1.1548 -0.6449 -0.6449 5.0526 5.0526 5.6852 5.6852 6.9011 6.9011 7.0895 7.0895 7.1446 7.1446 7.1762 7.1762 8.7066 8.7066 8.9296 8.9296 9.0608 9.0608 9.1680 9.1680 9.2312 9.2312 9.4512 9.4512 10.3695 10.3695 10.8626 10.8626 11.5096 11.5096 11.5386 11.5386 k = 0.2731 0.7424 0.5740 ( 3624 PWs) bands (ev): -18.1570 -18.1570 -5.0392 -5.0392 -3.3463 -3.3463 -2.6529 -2.6529 -1.1548 -1.1548 -0.6449 -0.6449 5.0526 5.0526 5.6852 5.6852 6.9011 6.9011 7.0895 7.0895 7.1446 7.1446 7.1762 7.1762 8.7066 8.7066 8.9296 8.9296 9.0608 9.0608 9.1680 9.1680 9.2312 9.2312 9.4512 9.4512 10.3695 10.3695 10.8626 10.8626 11.5096 11.5096 11.5386 11.5386 k = 0.2521 0.7383 0.5785 ( 3624 PWs) bands (ev): -18.1568 -18.1568 -5.0403 -5.0403 -3.3468 -3.3468 -2.6511 -2.6511 -1.1504 -1.1504 -0.6500 -0.6500 5.0514 5.0514 5.6877 5.6877 6.8971 6.8971 7.0867 7.0867 7.1428 7.1428 7.1805 7.1805 8.7181 8.7181 8.9329 8.9329 9.0509 9.0509 9.1639 9.1639 9.2272 9.2272 9.4468 9.4468 10.3585 10.3585 10.8633 10.8633 11.4659 11.4659 11.6073 11.6073 k = 0.2311 0.7341 0.5830 ( 3624 PWs) bands (ev): -18.1566 -18.1566 -5.0413 -5.0413 -3.3473 -3.3473 -2.6494 -2.6494 -1.1455 -1.1455 -0.6559 -0.6559 5.0519 5.0519 5.6888 5.6888 6.8948 6.8948 7.0822 7.0822 7.1393 7.1393 7.1858 7.1858 8.7299 8.7299 8.9369 8.9369 9.0414 9.0414 9.1599 9.1599 9.2238 9.2238 9.4394 9.4394 10.3531 10.3531 10.8638 10.8638 11.4098 11.4098 11.6877 11.6877 k = 0.2101 0.7300 0.5875 ( 3626 PWs) bands (ev): -18.1564 -18.1564 -5.0422 -5.0422 -3.3477 -3.3477 -2.6476 -2.6476 -1.1401 -1.1401 -0.6626 -0.6626 5.0541 5.0541 5.6883 5.6883 6.8944 6.8944 7.0768 7.0768 7.1345 7.1345 7.1917 7.1917 8.7418 8.7418 8.9409 8.9409 9.0330 9.0330 9.1558 9.1558 9.2211 9.2211 9.4292 9.4292 10.3533 10.3533 10.8641 10.8641 11.3547 11.3547 11.7656 11.7656 k = 0.1891 0.7259 0.5920 ( 3618 PWs) bands (ev): -18.1563 -18.1563 -5.0430 -5.0430 -3.3480 -3.3480 -2.6460 -2.6460 -1.1345 -1.1345 -0.6697 -0.6697 5.0577 5.0577 5.6864 5.6864 6.8959 6.8959 7.0708 7.0708 7.1285 7.1285 7.1976 7.1976 8.7540 8.7540 8.9444 8.9444 9.0264 9.0264 9.1516 9.1516 9.2195 9.2195 9.4167 9.4167 10.3585 10.3585 10.8643 10.8643 11.3013 11.3013 11.8389 11.8389 k = 0.1681 0.7217 0.5965 ( 3618 PWs) bands (ev): -18.1561 -18.1561 -5.0438 -5.0438 -3.3484 -3.3484 -2.6444 -2.6444 -1.1287 -1.1287 -0.6771 -0.6771 5.0624 5.0624 5.6831 5.6831 6.8994 6.8994 7.0644 7.0644 7.1214 7.1214 7.2034 7.2034 8.7663 8.7663 8.9459 8.9459 9.0225 9.0225 9.1470 9.1470 9.2190 9.2190 9.4021 9.4021 10.3680 10.3680 10.8642 10.8642 11.2499 11.2499 11.8839 11.8839 k = 0.1471 0.7176 0.6010 ( 3618 PWs) bands (ev): -18.1560 -18.1560 -5.0444 -5.0444 -3.3486 -3.3486 -2.6429 -2.6429 -1.1230 -1.1230 -0.6845 -0.6845 5.0679 5.0679 5.6788 5.6788 6.9049 6.9049 7.0575 7.0575 7.1136 7.1136 7.2087 7.2087 8.7788 8.7788 8.9445 8.9445 9.0224 9.0224 9.1419 9.1419 9.2198 9.2198 9.3860 9.3860 10.3811 10.3811 10.8640 10.8640 11.2010 11.2010 11.8769 11.8769 k = 0.1261 0.7135 0.6056 ( 3618 PWs) bands (ev): -18.1559 -18.1559 -5.0450 -5.0450 -3.3489 -3.3489 -2.6415 -2.6415 -1.1175 -1.1175 -0.6916 -0.6916 5.0738 5.0738 5.6737 5.6737 6.9121 6.9121 7.0502 7.0502 7.1056 7.1056 7.2136 7.2136 8.7913 8.7913 8.9399 8.9399 9.0261 9.0261 9.1361 9.1361 9.2221 9.2221 9.3689 9.3689 10.3968 10.3968 10.8636 10.8636 11.1552 11.1552 11.8675 11.8675 k = 0.1051 0.7093 0.6101 ( 3618 PWs) bands (ev): -18.1558 -18.1558 -5.0455 -5.0455 -3.3491 -3.3491 -2.6403 -2.6403 -1.1124 -1.1124 -0.6983 -0.6983 5.0797 5.0797 5.6684 5.6684 6.9209 6.9209 7.0422 7.0422 7.0978 7.0978 7.2179 7.2179 8.8038 8.8038 8.9327 8.9327 9.0330 9.0330 9.1297 9.1297 9.2260 9.2260 9.3513 9.3513 10.4139 10.4139 10.8631 10.8631 11.1133 11.1133 11.8592 11.8592 k = 0.0840 0.7052 0.6146 ( 3624 PWs) bands (ev): -18.1557 -18.1557 -5.0459 -5.0459 -3.3493 -3.3493 -2.6393 -2.6393 -1.1078 -1.1078 -0.7041 -0.7041 5.0853 5.0853 5.6632 5.6632 6.9310 6.9310 7.0332 7.0332 7.0909 7.0909 7.2215 7.2215 8.8161 8.8161 8.9238 8.9238 9.0419 9.0419 9.1225 9.1225 9.2315 9.2315 9.3337 9.3337 10.4312 10.4312 10.8626 10.8626 11.0762 11.0762 11.8523 11.8523 k = 0.0630 0.7010 0.6191 ( 3614 PWs) bands (ev): -18.1557 -18.1557 -5.0463 -5.0463 -3.3494 -3.3494 -2.6385 -2.6385 -1.1041 -1.1041 -0.7090 -0.7090 5.0901 5.0901 5.6586 5.6586 6.9421 6.9421 7.0234 7.0234 7.0852 7.0852 7.2244 7.2244 8.8280 8.8280 8.9140 8.9140 9.0520 9.0520 9.1147 9.1147 9.2387 9.2387 9.3165 9.3165 10.4472 10.4472 10.8622 10.8622 11.0452 11.0452 11.8468 11.8468 k = 0.0420 0.6969 0.6236 ( 3610 PWs) bands (ev): -18.1556 -18.1556 -5.0465 -5.0465 -3.3495 -3.3495 -2.6379 -2.6379 -1.1013 -1.1013 -0.7126 -0.7126 5.0938 5.0938 5.6550 5.6550 6.9535 6.9535 7.0129 7.0129 7.0811 7.0811 7.2264 7.2264 8.8391 8.8391 8.9044 8.9044 9.0625 9.0625 9.1063 9.1063 9.2477 9.2477 9.3001 9.3001 10.4603 10.4603 10.8619 10.8619 11.0214 11.0214 11.8429 11.8429 k = 0.0210 0.6928 0.6281 ( 3611 PWs) bands (ev): -18.1556 -18.1556 -5.0466 -5.0466 -3.3496 -3.3496 -2.6375 -2.6375 -1.0995 -1.0995 -0.7149 -0.7149 5.0962 5.0962 5.6526 5.6526 6.9640 6.9640 7.0030 7.0030 7.0787 7.0787 7.2277 7.2277 8.8479 8.8479 8.8963 8.8963 9.0724 9.0724 9.0978 9.0978 9.2583 9.2583 9.2848 9.2848 10.4690 10.4690 10.8616 10.8616 11.0064 11.0064 11.8406 11.8406 k = 0.0000 0.6886 0.6326 ( 3614 PWs) bands (ev): -18.1556 -18.1556 -5.0467 -5.0467 -3.3496 -3.3496 -2.6374 -2.6374 -1.0989 -1.0989 -0.7156 -0.7156 5.0970 5.0970 5.6518 5.6518 6.9692 6.9692 6.9979 6.9979 7.0778 7.0778 7.2281 7.2281 8.8517 8.8517 8.8928 8.8928 9.0780 9.0780 9.0926 9.0926 9.2690 9.2690 9.2725 9.2725 10.4720 10.4720 10.8616 10.8616 11.0013 11.0013 11.8398 11.8398 k = 0.0000 0.6886 0.6326 ( 3614 PWs) bands (ev): -18.1556 -18.1556 -5.0467 -5.0467 -3.3496 -3.3496 -2.6374 -2.6374 -1.0989 -1.0989 -0.7156 -0.7156 5.0970 5.0970 5.6518 5.6518 6.9692 6.9692 6.9979 6.9979 7.0778 7.0778 7.2281 7.2281 8.8517 8.8517 8.8928 8.8928 9.0780 9.0780 9.0926 9.0926 9.2690 9.2690 9.2725 9.2725 10.4720 10.4720 10.8616 10.8616 11.0013 11.0013 11.8398 11.8398 k = 0.0063 0.6741 0.6484 ( 3614 PWs) bands (ev): -18.1555 -18.1555 -5.0466 -5.0466 -3.3494 -3.3494 -2.6382 -2.6382 -1.0982 -1.0982 -0.7157 -0.7157 5.0980 5.0980 5.6503 5.6503 6.9678 6.9678 6.9981 6.9981 7.0780 7.0780 7.2281 7.2281 8.8492 8.8492 8.8889 8.8889 9.0774 9.0774 9.0985 9.0985 9.2680 9.2680 9.2732 9.2732 10.4732 10.4732 10.8453 10.8453 11.0158 11.0158 11.8249 11.8249 k = 0.0125 0.6596 0.6642 ( 3612 PWs) bands (ev): -18.1552 -18.1552 -5.0464 -5.0464 -3.3489 -3.3489 -2.6406 -2.6406 -1.0962 -1.0962 -0.7161 -0.7161 5.1010 5.1010 5.6456 5.6456 6.9637 6.9637 6.9985 6.9985 7.0785 7.0785 7.2281 7.2281 8.8419 8.8419 8.8779 8.8779 9.0783 9.0783 9.1122 9.1122 9.2651 9.2651 9.2750 9.2750 10.4767 10.4767 10.8085 10.8085 11.0475 11.0475 11.7832 11.7832 k = 0.0187 0.6451 0.6800 ( 3614 PWs) bands (ev): -18.1548 -18.1548 -5.0461 -5.0461 -3.3480 -3.3480 -2.6444 -2.6444 -1.0929 -1.0929 -0.7167 -0.7167 5.1059 5.1059 5.6380 5.6380 6.9575 6.9575 6.9982 6.9982 7.0793 7.0793 7.2286 7.2286 8.8305 8.8305 8.8616 8.8616 9.0816 9.0816 9.1298 9.1298 9.2611 9.2611 9.2777 9.2777 10.4822 10.4822 10.7638 10.7638 11.0835 11.0835 11.7213 11.7213 k = 0.0250 0.6305 0.6958 ( 3614 PWs) bands (ev): -18.1541 -18.1541 -5.0456 -5.0456 -3.3468 -3.3468 -2.6498 -2.6498 -1.0882 -1.0882 -0.7176 -0.7176 5.1126 5.1126 5.6274 5.6274 6.9493 6.9493 6.9965 6.9965 7.0804 7.0804 7.2302 7.2302 8.8161 8.8161 8.8419 8.8419 9.0853 9.0853 9.1497 9.1497 9.2569 9.2569 9.2813 9.2813 10.4896 10.4896 10.7164 10.7164 11.1184 11.1184 11.6466 11.6466 k = 0.0312 0.6160 0.7116 ( 3614 PWs) bands (ev): -18.1533 -18.1533 -5.0450 -5.0450 -3.3454 -3.3454 -2.6566 -2.6566 -1.0822 -1.0822 -0.7187 -0.7187 5.1210 5.1210 5.6141 5.6141 6.9394 6.9394 6.9924 6.9924 7.0818 7.0818 7.2335 7.2335 8.7990 8.7990 8.8203 8.8203 9.0872 9.0872 9.1703 9.1703 9.2542 9.2542 9.2858 9.2858 10.4981 10.4981 10.6682 10.6682 11.1500 11.1500 11.5652 11.5652 k = 0.0375 0.6015 0.7275 ( 3614 PWs) bands (ev): -18.1523 -18.1523 -5.0444 -5.0444 -3.3436 -3.3436 -2.6646 -2.6646 -1.0749 -1.0749 -0.7201 -0.7201 5.1310 5.1310 5.5981 5.5981 6.9277 6.9277 6.9854 6.9854 7.0837 7.0837 7.2392 7.2392 8.7794 8.7794 8.7984 8.7984 9.0852 9.0852 9.1905 9.1905 9.2543 9.2543 9.2913 9.2913 10.5069 10.5069 10.6205 10.6205 11.1769 11.1769 11.4818 11.4818 k = 0.0437 0.5869 0.7433 ( 3616 PWs) bands (ev): -18.1511 -18.1511 -5.0437 -5.0437 -3.3416 -3.3416 -2.6738 -2.6738 -1.0664 -1.0664 -0.7218 -0.7218 5.1424 5.1424 5.5797 5.5797 6.9143 6.9143 6.9751 6.9751 7.0861 7.0861 7.2475 7.2475 8.7572 8.7572 8.7773 8.7773 9.0779 9.0779 9.2089 9.2089 9.2588 9.2588 9.2981 9.2981 10.5140 10.5140 10.5747 10.5747 11.1984 11.1984 11.4002 11.4002 k = 0.0500 0.5724 0.7591 ( 3622 PWs) bands (ev): -18.1498 -18.1498 -5.0429 -5.0429 -3.3393 -3.3393 -2.6840 -2.6840 -1.0566 -1.0566 -0.7237 -0.7237 5.1549 5.1549 5.5592 5.5592 6.8990 6.8990 6.9617 6.9617 7.0891 7.0891 7.2588 7.2588 8.7330 8.7330 8.7574 8.7574 9.0649 9.0649 9.2240 9.2240 9.2676 9.2676 9.3069 9.3069 10.5087 10.5087 10.5407 10.5407 11.2136 11.2136 11.3238 11.3238 k = 0.0563 0.5579 0.7749 ( 3628 PWs) bands (ev): -18.1483 -18.1483 -5.0421 -5.0421 -3.3370 -3.3370 -2.6950 -2.6950 -1.0457 -1.0457 -0.7259 -0.7259 5.1683 5.1683 5.5366 5.5366 6.8818 6.8818 6.9454 6.9454 7.0924 7.0924 7.2729 7.2729 8.7075 8.7075 8.7383 8.7383 9.0472 9.0472 9.2346 9.2346 9.2799 9.2799 9.3185 9.3185 10.4726 10.4726 10.5353 10.5353 11.2190 11.2190 11.2584 11.2584 k = 0.0625 0.5434 0.7907 ( 3626 PWs) bands (ev): -18.1466 -18.1466 -5.0413 -5.0413 -3.3344 -3.3344 -2.7067 -2.7067 -1.0336 -1.0336 -0.7284 -0.7284 5.1822 5.1822 5.5124 5.5124 6.8627 6.8627 6.9270 6.9270 7.0958 7.0958 7.2899 7.2899 8.6816 8.6816 8.7200 8.7200 9.0257 9.0257 9.2404 9.2404 9.2938 9.2938 9.3335 9.3335 10.4295 10.4295 10.5332 10.5332 11.1857 11.1857 11.2352 11.2352 k = 0.0688 0.5288 0.8065 ( 3626 PWs) bands (ev): -18.1449 -18.1449 -5.0406 -5.0406 -3.3319 -3.3319 -2.7190 -2.7190 -1.0205 -1.0205 -0.7312 -0.7312 5.1964 5.1964 5.4868 5.4868 6.8419 6.8419 6.9070 6.9070 7.0992 7.0992 7.3093 7.3093 8.6554 8.6554 8.7024 8.7024 9.0015 9.0015 9.2418 9.2418 9.3084 9.3084 9.3512 9.3512 10.3865 10.3865 10.5256 10.5256 11.1386 11.1386 11.2314 11.2314 k = 0.0750 0.5143 0.8223 ( 3626 PWs) bands (ev): -18.1430 -18.1430 -5.0399 -5.0399 -3.3293 -3.3293 -2.7315 -2.7315 -1.0063 -1.0063 -0.7344 -0.7344 5.2104 5.2104 5.4599 5.4599 6.8195 6.8195 6.8859 6.8859 7.1021 7.1021 7.3311 7.3311 8.6294 8.6294 8.6854 8.6854 8.9754 8.9754 9.2391 9.2391 9.3232 9.3232 9.3705 9.3705 10.3444 10.3444 10.5106 10.5106 11.1016 11.1016 11.2244 11.2244 k = 0.0813 0.4998 0.8382 ( 3624 PWs) bands (ev): -18.1410 -18.1410 -5.0393 -5.0393 -3.3268 -3.3268 -2.7441 -2.7441 -0.9912 -0.9912 -0.7378 -0.7378 5.2239 5.2239 5.4321 5.4321 6.7962 6.7962 6.8641 6.8641 7.1046 7.1046 7.3549 7.3549 8.6036 8.6036 8.6692 8.6692 8.9483 8.9483 9.2327 9.2327 9.3382 9.3382 9.3905 9.3905 10.3033 10.3033 10.4878 10.4878 11.0757 11.0757 11.2132 11.2132 k = 0.0875 0.4853 0.8540 ( 3628 PWs) bands (ev): -18.1389 -18.1389 -5.0388 -5.0388 -3.3244 -3.3244 -2.7566 -2.7566 -0.9752 -0.9752 -0.7416 -0.7416 5.2364 5.2364 5.4037 5.4037 6.7723 6.7723 6.8419 6.8419 7.1064 7.1064 7.3805 7.3805 8.5783 8.5783 8.6537 8.6537 8.9204 8.9204 9.2227 9.2227 9.3528 9.3528 9.4105 9.4105 10.2635 10.2635 10.4583 10.4583 11.0592 11.0592 11.1983 11.1983 k = 0.0938 0.4707 0.8698 ( 3638 PWs) bands (ev): -18.1367 -18.1367 -5.0384 -5.0384 -3.3222 -3.3222 -2.7689 -2.7689 -0.9584 -0.9584 -0.7457 -0.7457 5.2475 5.2475 5.3748 5.3748 6.7486 6.7486 6.8194 6.8194 7.1073 7.1073 7.4078 7.4078 8.5534 8.5534 8.6390 8.6390 8.8925 8.8925 9.2096 9.2096 9.3670 9.3670 9.4301 9.4301 10.2248 10.2248 10.4239 10.4239 11.0494 11.0494 11.1804 11.1804 k = 0.1000 0.4562 0.8856 ( 3638 PWs) bands (ev): -18.1344 -18.1344 -5.0383 -5.0383 -3.3202 -3.3202 -2.7807 -2.7807 -0.9409 -0.9409 -0.7501 -0.7501 5.2565 5.2565 5.3458 5.3458 6.7257 6.7257 6.7968 6.7968 7.1073 7.1073 7.4366 7.4366 8.5291 8.5291 8.6253 8.6253 8.8647 8.8647 9.1936 9.1936 9.3804 9.3804 9.4492 9.4492 10.1873 10.1873 10.3864 10.3864 11.0438 11.0438 11.1601 11.1601 k = 0.1062 0.4417 0.9014 ( 3636 PWs) bands (ev): -18.1321 -18.1321 -5.0383 -5.0383 -3.3185 -3.3185 -2.7918 -2.7918 -0.9227 -0.9227 -0.7549 -0.7549 5.2631 5.2631 5.3169 5.3169 6.7043 6.7043 6.7743 6.7743 7.1061 7.1061 7.4666 7.4666 8.5056 8.5056 8.6126 8.6126 8.8375 8.8375 9.1748 9.1748 9.3930 9.3930 9.4675 9.4675 10.1511 10.1511 10.3474 10.3474 11.0396 11.0396 11.1383 11.1383 k = 0.1125 0.4272 0.9172 ( 3636 PWs) bands (ev): -18.1297 -18.1297 -5.0385 -5.0385 -3.3172 -3.3172 -2.8021 -2.8021 -0.9040 -0.9040 -0.7600 -0.7600 5.2663 5.2663 5.2888 5.2888 6.6847 6.6847 6.7524 6.7524 7.1039 7.1039 7.4977 7.4977 8.4828 8.4828 8.6008 8.6008 8.8110 8.8110 9.1536 9.1536 9.4046 9.4046 9.4849 9.4849 10.1162 10.1162 10.3079 10.3079 11.0350 11.0350 11.1157 11.1157 k = 0.1187 0.4126 0.9330 ( 3636 PWs) bands (ev): -18.1273 -18.1273 -5.0390 -5.0390 -3.3163 -3.3163 -2.8115 -2.8115 -0.8848 -0.8848 -0.7653 -0.7653 5.2564 5.2564 5.2711 5.2711 6.6670 6.6670 6.7317 6.7317 7.1005 7.1005 7.5298 7.5298 8.4609 8.4609 8.5900 8.5900 8.7853 8.7853 9.1302 9.1302 9.4151 9.4151 9.5012 9.5012 10.0825 10.0825 10.2685 10.2685 11.0285 11.0285 11.0931 11.0931 k = 0.1250 0.3981 0.9489 ( 3642 PWs) bands (ev): -18.1249 -18.1249 -5.0397 -5.0397 -3.3159 -3.3159 -2.8199 -2.8199 -0.8653 -0.8653 -0.7710 -0.7710 5.2302 5.2302 5.2670 5.2670 6.6506 6.6506 6.7132 6.7132 7.0959 7.0959 7.5626 7.5626 8.4398 8.4398 8.5802 8.5802 8.7607 8.7607 9.1050 9.1050 9.4245 9.4245 9.5165 9.5165 10.0502 10.0502 10.2294 10.2294 11.0193 11.0193 11.0711 11.0711 k = 0.1313 0.3836 0.9647 ( 3642 PWs) bands (ev): -18.1224 -18.1224 -5.0406 -5.0406 -3.3158 -3.3158 -2.8272 -2.8272 -0.8456 -0.8456 -0.7769 -0.7769 5.2035 5.2035 5.2607 5.2607 6.6344 6.6344 6.6987 6.6987 7.0901 7.0901 7.5961 7.5961 8.4198 8.4198 8.5714 8.5714 8.7373 8.7373 9.0783 9.0783 9.4326 9.4326 9.5306 9.5306 10.0192 10.0192 10.1907 10.1907 11.0069 11.0069 11.0503 11.0503 k = 0.1375 0.3690 0.9805 ( 3640 PWs) bands (ev): -18.1200 -18.1200 -5.0417 -5.0417 -3.3163 -3.3163 -2.8333 -2.8333 -0.8258 -0.8258 -0.7830 -0.7830 5.1774 5.1774 5.2511 5.2511 6.6172 6.6172 6.6896 6.6896 7.0832 7.0832 7.6301 7.6301 8.4010 8.4010 8.5636 8.5636 8.7150 8.7150 9.0505 9.0505 9.4396 9.4396 9.5434 9.5434 9.9895 9.9895 10.1521 10.1521 10.9918 10.9918 11.0310 11.0310 k = 0.1437 0.3545 0.9963 ( 3634 PWs) bands (ev): -18.1176 -18.1176 -5.0431 -5.0431 -3.3171 -3.3171 -2.8383 -2.8383 -0.8061 -0.8061 -0.7892 -0.7892 5.1524 5.1524 5.2382 5.2382 6.5983 6.5983 6.6868 6.6868 7.0752 7.0752 7.6643 7.6643 8.3834 8.3834 8.5567 8.5567 8.6941 8.6941 9.0218 9.0218 9.4454 9.4454 9.5549 9.5549 9.9613 9.9613 10.1136 10.1136 10.9749 10.9749 11.0127 11.0127 k = 0.1500 0.3400 1.0121 ( 3634 PWs) bands (ev): -18.1153 -18.1153 -5.0447 -5.0447 -3.3183 -3.3183 -2.8422 -2.8422 -0.7965 -0.7965 -0.7857 -0.7857 5.1284 5.1284 5.2223 5.2223 6.5781 6.5781 6.6897 6.6897 7.0663 7.0663 7.6988 7.6988 8.3672 8.3672 8.5506 8.5506 8.6745 8.6745 8.9925 8.9925 9.4500 9.4500 9.5651 9.5651 9.9345 9.9345 10.0750 10.0750 10.9573 10.9573 10.9948 10.9948 k = 0.1562 0.3255 1.0279 ( 3634 PWs) bands (ev): -18.1130 -18.1130 -5.0464 -5.0464 -3.3199 -3.3199 -2.8450 -2.8450 -0.8028 -0.8028 -0.7666 -0.7666 5.1057 5.1057 5.2038 5.2038 6.5573 6.5573 6.6976 6.6976 7.0565 7.0565 7.7331 7.7331 8.3524 8.3524 8.5453 8.5453 8.6563 8.6563 8.9628 8.9628 9.4535 9.4535 9.5737 9.5737 9.9092 9.9092 10.0361 10.0361 10.9400 10.9400 10.9773 10.9773 k = 0.1625 0.3109 1.0437 ( 3644 PWs) bands (ev): -18.1108 -18.1108 -5.0483 -5.0483 -3.3217 -3.3217 -2.8468 -2.8468 -0.8094 -0.8094 -0.7476 -0.7476 5.0843 5.0843 5.1831 5.1831 6.5365 6.5365 6.7097 6.7097 7.0460 7.0460 7.7673 7.7673 8.3393 8.3393 8.5407 8.5407 8.6395 8.6395 8.9329 8.9329 9.4560 9.4560 9.5806 9.5806 9.8853 9.8853 9.9972 9.9972 10.9235 10.9235 10.9600 10.9600 k = 0.1688 0.2964 1.0596 ( 3646 PWs) bands (ev): -18.1086 -18.1086 -5.0504 -5.0504 -3.3237 -3.3237 -2.8477 -2.8477 -0.8160 -0.8160 -0.7291 -0.7291 5.0642 5.0642 5.1609 5.1609 6.5160 6.5160 6.7250 6.7250 7.0350 7.0350 7.8009 7.8009 8.3283 8.3283 8.5366 8.5366 8.6241 8.6241 8.9030 8.9030 9.4576 9.4576 9.5856 9.5856 9.8630 9.8630 9.9585 9.9585 10.9083 10.9083 10.9434 10.9434 k = 0.1750 0.2819 1.0754 ( 3648 PWs) bands (ev): -18.1066 -18.1066 -5.0525 -5.0525 -3.3259 -3.3259 -2.8478 -2.8478 -0.8226 -0.8226 -0.7113 -0.7113 5.0455 5.0455 5.1377 5.1377 6.4963 6.4963 6.7429 6.7429 7.0236 7.0236 7.8337 7.8337 8.3194 8.3194 8.5330 8.5330 8.6102 8.6102 8.8731 8.8731 9.4585 9.4585 9.5883 9.5883 9.8421 9.8421 9.9206 9.9206 10.8944 10.8944 10.9276 10.9276 k = 0.1812 0.2674 1.0912 ( 3652 PWs) bands (ev): -18.1047 -18.1047 -5.0547 -5.0547 -3.3281 -3.3281 -2.8473 -2.8473 -0.8290 -0.8290 -0.6942 -0.6942 5.0282 5.0282 5.1141 5.1141 6.4774 6.4774 6.7627 6.7627 7.0122 7.0122 7.8653 7.8653 8.3132 8.3132 8.5298 8.5298 8.5978 8.5978 8.8433 8.8433 9.4586 9.4586 9.5883 9.5883 9.8226 9.8226 9.8844 9.8844 10.8819 10.8819 10.9129 10.9129 k = 0.1875 0.2528 1.1070 ( 3652 PWs) bands (ev): -18.1029 -18.1029 -5.0569 -5.0569 -3.3303 -3.3303 -2.8463 -2.8463 -0.8352 -0.8352 -0.6782 -0.6782 5.0122 5.0122 5.0909 5.0909 6.4597 6.4597 6.7836 6.7836 7.0008 7.0008 7.8952 7.8952 8.3101 8.3101 8.5267 8.5267 8.5870 8.5870 8.8135 8.8135 9.4582 9.4582 9.5850 9.5850 9.8046 9.8046 9.8512 9.8512 10.8709 10.8709 10.8995 10.8995 k = 0.1938 0.2383 1.1228 ( 3648 PWs) bands (ev): -18.1012 -18.1012 -5.0591 -5.0591 -3.3325 -3.3325 -2.8448 -2.8448 -0.8411 -0.8411 -0.6631 -0.6631 4.9975 4.9975 5.0685 5.0685 6.4432 6.4432 6.8049 6.8049 6.9897 6.9897 7.9229 7.9229 8.3106 8.3106 8.5238 8.5238 8.5777 8.5777 8.7837 8.7837 9.4575 9.4575 9.5778 9.5778 9.7878 9.7878 9.8223 9.8223 10.8612 10.8612 10.8876 10.8876 k = 0.2000 0.2238 1.1386 ( 3652 PWs) bands (ev): -18.0997 -18.0997 -5.0611 -5.0611 -3.3346 -3.3346 -2.8432 -2.8432 -0.8466 -0.8466 -0.6493 -0.6493 4.9839 4.9839 5.0476 5.0476 6.4282 6.4282 6.8260 6.8260 6.9792 6.9792 7.9478 7.9478 8.3152 8.3152 8.5208 8.5208 8.5699 8.5699 8.7538 8.7538 9.4564 9.4564 9.5662 9.5662 9.7724 9.7724 9.7986 9.7986 10.8529 10.8529 10.8771 10.8771 k = 0.2062 0.2092 1.1544 ( 3654 PWs) bands (ev): -18.0983 -18.0983 -5.0631 -5.0631 -3.3365 -3.3365 -2.8414 -2.8414 -0.8517 -0.8517 -0.6368 -0.6368 4.9715 4.9715 5.0286 5.0286 6.4146 6.4146 6.8462 6.8462 6.9694 6.9694 7.9693 7.9693 8.3244 8.3244 8.5178 8.5178 8.5636 8.5636 8.7236 8.7236 9.4551 9.4551 9.5506 9.5506 9.7590 9.7590 9.7802 9.7802 10.8457 10.8457 10.8680 10.8680 k = 0.2125 0.1947 1.1703 ( 3658 PWs) bands (ev): -18.0971 -18.0971 -5.0649 -5.0649 -3.3382 -3.3382 -2.8396 -2.8396 -0.8563 -0.8563 -0.6257 -0.6257 4.9601 4.9601 5.0119 5.0119 6.4027 6.4027 6.8649 6.8649 6.9606 6.9606 7.9872 7.9872 8.3383 8.3383 8.5147 8.5147 8.5587 8.5587 8.6931 8.6931 9.4537 9.4537 9.5322 9.5322 9.7482 9.7482 9.7661 9.7661 10.8398 10.8398 10.8603 10.8603 k = 0.2188 0.1802 1.1861 ( 3660 PWs) bands (ev): -18.0961 -18.0961 -5.0665 -5.0665 -3.3397 -3.3397 -2.8379 -2.8379 -0.8603 -0.8603 -0.6161 -0.6161 4.9499 4.9499 4.9980 4.9980 6.3924 6.3924 6.8816 6.8816 6.9531 6.9531 8.0013 8.0013 8.3569 8.3569 8.5118 8.5118 8.5551 8.5551 8.6621 8.6621 9.4522 9.4522 9.5127 9.5127 9.7403 9.7403 9.7551 9.7551 10.8349 10.8349 10.8540 10.8540 k = 0.2250 0.1657 1.2019 ( 3662 PWs) bands (ev): -18.0952 -18.0952 -5.0678 -5.0678 -3.3409 -3.3409 -2.8364 -2.8364 -0.8636 -0.8636 -0.6082 -0.6082 4.9408 4.9408 4.9870 4.9870 6.3839 6.3839 6.8955 6.8955 6.9470 6.9470 8.0120 8.0120 8.3798 8.3798 8.5092 8.5092 8.5524 8.5524 8.6305 8.6305 9.4505 9.4505 9.4944 9.4944 9.7349 9.7349 9.7466 9.7466 10.8310 10.8310 10.8489 10.8489 k = 0.2313 0.1511 1.2177 ( 3664 PWs) bands (ev): -18.0946 -18.0946 -5.0689 -5.0689 -3.3419 -3.3419 -2.8351 -2.8351 -0.8663 -0.8663 -0.6019 -0.6019 4.9332 4.9332 4.9786 4.9786 6.3773 6.3773 6.9062 6.9062 6.9427 6.9427 8.0196 8.0196 8.4062 8.4062 8.5069 8.5069 8.5505 8.5505 8.5984 8.5984 9.4485 9.4485 9.4789 9.4789 9.7314 9.7314 9.7400 9.7400 10.8281 10.8281 10.8451 10.8451 k = 0.2375 0.1366 1.2335 ( 3670 PWs) bands (ev): -18.0941 -18.0941 -5.0697 -5.0697 -3.3427 -3.3427 -2.8342 -2.8342 -0.8682 -0.8682 -0.5974 -0.5974 4.9275 4.9275 4.9729 4.9729 6.3725 6.3725 6.9132 6.9132 6.9405 6.9405 8.0245 8.0245 8.4353 8.4353 8.5052 8.5052 8.5492 8.5492 8.5660 8.5660 9.4459 9.4459 9.4681 9.4681 9.7294 9.7294 9.7352 9.7352 10.8260 10.8260 10.8424 10.8424 k = 0.2437 0.1221 1.2493 ( 3664 PWs) bands (ev): -18.0938 -18.0938 -5.0702 -5.0702 -3.3431 -3.3431 -2.8336 -2.8336 -0.8694 -0.8694 -0.5947 -0.5947 4.9239 4.9239 4.9695 4.9695 6.3696 6.3696 6.9166 6.9166 6.9400 6.9400 8.0274 8.0274 8.4660 8.4660 8.5042 8.5042 8.5331 8.5331 8.5490 8.5490 9.4433 9.4433 9.4624 9.4624 9.7287 9.7287 9.7322 9.7322 10.8248 10.8248 10.8408 10.8408 k = 0.2500 0.1076 1.2651 ( 3656 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8698 -0.8698 -0.5938 -0.5938 4.9227 4.9227 4.9684 4.9684 6.3687 6.3687 6.9176 6.9176 6.9400 6.9400 8.0283 8.0283 8.4914 8.4914 8.5028 8.5028 8.5084 8.5084 8.5487 8.5487 9.4421 9.4421 9.4608 9.4608 9.7286 9.7286 9.7310 9.7310 10.8245 10.8245 10.8404 10.8404 k = 0.2500 0.1076 1.2651 ( 3656 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8698 -0.8698 -0.5938 -0.5938 4.9227 4.9227 4.9684 4.9684 6.3687 6.3687 6.9176 6.9176 6.9400 6.9400 8.0283 8.0283 8.4914 8.4914 8.5028 8.5028 8.5084 8.5084 8.5487 8.5487 9.4421 9.4421 9.4608 9.4608 9.7286 9.7286 9.7310 9.7310 10.8245 10.8245 10.8404 10.8404 k = 0.2679 0.1152 1.2568 ( 3666 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8697 -0.8697 -0.5939 -0.5939 4.9135 4.9135 4.9788 4.9788 6.3686 6.3686 6.8876 6.8876 6.9693 6.9693 8.0295 8.0295 8.4790 8.4790 8.5035 8.5035 8.5161 8.5161 8.5513 8.5513 9.4328 9.4328 9.4708 9.4708 9.7285 9.7285 9.7313 9.7313 10.8216 10.8216 10.8429 10.8429 k = 0.2857 0.1229 1.2484 ( 3670 PWs) bands (ev): -18.0938 -18.0938 -5.0702 -5.0702 -3.3431 -3.3431 -2.8335 -2.8335 -0.8696 -0.8696 -0.5943 -0.5943 4.8965 4.8965 4.9993 4.9993 6.3682 6.3682 6.8487 6.8487 7.0063 7.0063 8.0329 8.0329 8.4578 8.4578 8.5047 8.5047 8.5255 8.5255 8.5589 8.5589 9.4183 9.4183 9.4875 9.4875 9.7283 9.7283 9.7318 9.7318 10.8155 10.8155 10.8483 10.8483 k = 0.3036 0.1306 1.2401 ( 3674 PWs) bands (ev): -18.0938 -18.0938 -5.0701 -5.0701 -3.3430 -3.3430 -2.8336 -2.8336 -0.8692 -0.8692 -0.5950 -0.5950 4.8788 4.8788 5.0229 5.0229 6.3677 6.3677 6.8097 6.8097 7.0419 7.0419 8.0385 8.0385 8.4342 8.4342 8.5034 8.5034 8.5349 8.5349 8.5693 8.5693 9.4038 9.4038 9.5054 9.5054 9.7280 9.7280 9.7327 9.7327 10.8085 10.8085 10.8541 10.8541 k = 0.3214 0.1383 1.2317 ( 3669 PWs) bands (ev): -18.0939 -18.0939 -5.0700 -5.0700 -3.3429 -3.3429 -2.8338 -2.8338 -0.8687 -0.8687 -0.5961 -0.5961 4.8624 4.8624 5.0476 5.0476 6.3669 6.3669 6.7717 6.7717 7.0754 7.0754 8.0457 8.0457 8.4090 8.4090 8.5013 8.5013 8.5442 8.5442 8.5810 8.5810 9.3901 9.3901 9.5237 9.5237 9.7278 9.7278 9.7337 9.7337 10.8014 10.8014 10.8597 10.8597 k = 0.3393 0.1460 1.2233 ( 3667 PWs) bands (ev): -18.0940 -18.0940 -5.0698 -5.0698 -3.3427 -3.3427 -2.8341 -2.8341 -0.8679 -0.8679 -0.5976 -0.5976 4.8479 4.8479 5.0727 5.0727 6.3660 6.3660 6.7351 6.7351 7.1063 7.1063 8.0543 8.0543 8.3825 8.3825 8.4990 8.4990 8.5533 8.5533 8.5931 8.5931 9.3774 9.3774 9.5416 9.5416 9.7275 9.7275 9.7348 9.7348 10.7945 10.7945 10.8648 10.8648 k = 0.3571 0.1537 1.2150 ( 3667 PWs) bands (ev): -18.0942 -18.0942 -5.0695 -5.0695 -3.3424 -3.3424 -2.8344 -2.8344 -0.8669 -0.8669 -0.5996 -0.5996 4.8357 4.8357 5.0976 5.0976 6.3650 6.3650 6.7005 6.7005 7.1341 7.1341 8.0636 8.0636 8.3551 8.3551 8.4971 8.4971 8.5619 8.5619 8.6052 8.6052 9.3659 9.3659 9.5587 9.5587 9.7271 9.7271 9.7359 9.7359 10.7878 10.7878 10.8695 10.8695 k = 0.3750 0.1613 1.2066 ( 3661 PWs) bands (ev): -18.0944 -18.0944 -5.0692 -5.0692 -3.3422 -3.3422 -2.8349 -2.8349 -0.8656 -0.8656 -0.6021 -0.6021 4.8260 4.8260 5.1219 5.1219 6.3639 6.3639 6.6685 6.6685 7.1588 7.1588 8.0729 8.0729 8.3271 8.3271 8.4958 8.4958 8.5700 8.5700 8.6174 8.6174 9.3557 9.3557 9.5747 9.5747 9.7268 9.7268 9.7372 9.7372 10.7816 10.7816 10.8736 10.8736 k = 0.3929 0.1690 1.1982 ( 3658 PWs) bands (ev): -18.0946 -18.0946 -5.0689 -5.0689 -3.3418 -3.3418 -2.8353 -2.8353 -0.8641 -0.8641 -0.6050 -0.6050 4.8189 4.8189 5.1449 5.1449 6.3629 6.3629 6.6397 6.6397 7.1799 7.1799 8.0814 8.0814 8.2993 8.2993 8.4952 8.4952 8.5776 8.5776 8.6295 8.6295 9.3470 9.3470 9.5893 9.5893 9.7264 9.7264 9.7385 9.7385 10.7762 10.7762 10.8772 10.8772 k = 0.4107 0.1767 1.1899 ( 3652 PWs) bands (ev): -18.0948 -18.0948 -5.0685 -5.0685 -3.3414 -3.3414 -2.8359 -2.8359 -0.8622 -0.8622 -0.6084 -0.6084 4.8145 4.8145 5.1663 5.1663 6.3620 6.3620 6.6146 6.6146 7.1974 7.1974 8.0879 8.0879 8.2727 8.2727 8.4955 8.4955 8.5845 8.5845 8.6416 8.6416 9.3398 9.3398 9.6021 9.6021 9.7260 9.7260 9.7398 9.7398 10.7716 10.7716 10.8802 10.8802 k = 0.4286 0.1844 1.1815 ( 3650 PWs) bands (ev): -18.0950 -18.0950 -5.0681 -5.0681 -3.3410 -3.3410 -2.8365 -2.8365 -0.8601 -0.8601 -0.6123 -0.6123 4.8127 4.8127 5.1856 5.1856 6.3614 6.3614 6.5936 6.5936 7.2110 7.2110 8.0907 8.0907 8.2490 8.2490 8.4966 8.4966 8.5907 8.5907 8.6538 8.6538 9.3341 9.3341 9.6131 9.6131 9.7255 9.7255 9.7413 9.7413 10.7680 10.7680 10.8827 10.8827 k = 0.4464 0.1921 1.1731 ( 3650 PWs) bands (ev): -18.0953 -18.0953 -5.0676 -5.0676 -3.3405 -3.3405 -2.8372 -2.8372 -0.8577 -0.8577 -0.6166 -0.6166 4.8137 4.8137 5.2023 5.2023 6.3612 6.3612 6.5772 6.5772 7.2204 7.2204 8.0879 8.0879 8.2302 8.2302 8.4984 8.4984 8.5962 8.5962 8.6661 8.6661 9.3300 9.3300 9.6220 9.6220 9.7250 9.7250 9.7427 9.7427 10.7657 10.7657 10.8846 10.8846 k = 0.4643 0.1998 1.1648 ( 3652 PWs) bands (ev): -18.0956 -18.0956 -5.0671 -5.0671 -3.3399 -3.3399 -2.8379 -2.8379 -0.8550 -0.8550 -0.6213 -0.6213 4.8172 4.8172 5.2161 5.2161 6.3616 6.3616 6.5658 6.5658 7.2255 7.2255 8.0779 8.0779 8.2183 8.2183 8.5009 8.5009 8.6009 8.6009 8.6785 8.6785 9.3276 9.3276 9.6291 9.6291 9.7245 9.7245 9.7442 9.7442 10.7647 10.7647 10.8859 10.8859 k = 0.4821 0.2074 1.1564 ( 3650 PWs) bands (ev): -18.0960 -18.0960 -5.0665 -5.0665 -3.3393 -3.3393 -2.8387 -2.8387 -0.8522 -0.8522 -0.6263 -0.6263 4.8232 4.8232 5.2265 5.2265 6.3628 6.3628 6.5594 6.5594 7.2259 7.2259 8.0612 8.0612 8.2131 8.2131 8.5039 8.5039 8.6048 8.6048 8.6911 8.6911 9.3266 9.3266 9.6344 9.6344 9.7239 9.7239 9.7459 9.7459 10.7653 10.7653 10.8867 10.8867 k = 0.5000 0.2151 1.1481 ( 3656 PWs) bands (ev): -18.0963 -18.0963 -5.0659 -5.0659 -3.3387 -3.3387 -2.8396 -2.8396 -0.8493 -0.8493 -0.6317 -0.6317 4.8316 4.8316 5.2335 5.2335 6.3649 6.3649 6.5583 6.5583 7.2215 7.2215 8.0402 8.0402 8.2128 8.2128 8.5071 8.5071 8.6079 8.6079 8.7039 8.7039 9.3272 9.3272 9.6381 9.6381 9.7233 9.7233 9.7478 9.7478 10.7675 10.7675 10.8869 10.8869 k = 0.5000 0.2151 1.1481 ( 3656 PWs) bands (ev): -18.0963 -18.0963 -5.0659 -5.0659 -3.3387 -3.3387 -2.8396 -2.8396 -0.8493 -0.8493 -0.6317 -0.6317 4.8316 4.8316 5.2335 5.2335 6.3649 6.3649 6.5583 6.5583 7.2215 7.2215 8.0402 8.0402 8.2128 8.2128 8.5071 8.5071 8.6079 8.6079 8.7039 8.7039 9.3272 9.3272 9.6381 9.6381 9.7233 9.7233 9.7478 9.7478 10.7675 10.7675 10.8869 10.8869 k = 0.5000 0.2151 1.1255 ( 3648 PWs) bands (ev): -18.0974 -18.0974 -5.0640 -5.0640 -3.3367 -3.3367 -2.8422 -2.8422 -0.8407 -0.8407 -0.6474 -0.6474 4.8593 4.8593 5.2488 5.2488 6.3722 6.3722 6.5628 6.5628 7.2016 7.2016 7.9794 7.9794 8.2177 8.2177 8.5138 8.5138 8.6160 8.6160 8.7400 8.7400 9.3313 9.3313 9.6474 9.6474 9.7216 9.7216 9.7536 9.7536 10.7763 10.7763 10.8868 10.8868 k = 0.5000 0.2151 1.1030 ( 3644 PWs) bands (ev): -18.0987 -18.0987 -5.0618 -5.0618 -3.3343 -3.3343 -2.8453 -2.8453 -0.8308 -0.8308 -0.6653 -0.6653 4.8912 4.8912 5.2668 5.2668 6.3805 6.3805 6.5680 6.5680 7.1792 7.1792 7.9176 7.9176 8.2234 8.2234 8.5170 8.5170 8.6254 8.6254 8.7784 8.7784 9.3359 9.3359 9.6584 9.6584 9.7197 9.7197 9.7607 9.7607 10.7867 10.7867 10.8865 10.8865 k = 0.5000 0.2151 1.0805 ( 3640 PWs) bands (ev): -18.1002 -18.1002 -5.0593 -5.0593 -3.3315 -3.3315 -2.8488 -2.8488 -0.8200 -0.8200 -0.6853 -0.6853 4.9268 4.9268 5.2874 5.2874 6.3894 6.3894 6.5738 6.5738 7.1547 7.1547 7.8552 7.8552 8.2300 8.2300 8.5177 8.5177 8.6362 8.6362 8.8177 8.8177 9.3411 9.3411 9.6715 9.6715 9.7177 9.7177 9.7692 9.7692 10.7986 10.7986 10.8863 10.8863 k = 0.5000 0.2151 1.0580 ( 3648 PWs) bands (ev): -18.1018 -18.1018 -5.0564 -5.0564 -3.3282 -3.3282 -2.8529 -2.8529 -0.8083 -0.8083 -0.7069 -0.7069 4.9658 4.9658 5.3105 5.3105 6.3987 6.3987 6.5802 6.5802 7.1287 7.1287 7.7926 7.7926 8.2373 8.2373 8.5165 8.5165 8.6483 8.6483 8.8575 8.8575 9.3468 9.3468 9.6859 9.6859 9.7159 9.7159 9.7789 9.7789 10.8118 10.8118 10.8860 10.8860 k = 0.5000 0.2151 1.0355 ( 3640 PWs) bands (ev): -18.1036 -18.1036 -5.0532 -5.0532 -3.3243 -3.3243 -2.8574 -2.8574 -0.7961 -0.7961 -0.7298 -0.7298 5.0078 5.0078 5.3362 5.3362 6.4082 6.4082 6.5870 6.5870 7.1018 7.1018 7.7302 7.7302 8.2456 8.2456 8.5138 8.5138 8.6616 8.6616 8.8973 8.8973 9.3531 9.3531 9.6997 9.6997 9.7169 9.7169 9.7903 9.7903 10.8269 10.8269 10.8858 10.8858 k = 0.5000 0.2151 1.0130 ( 3640 PWs) bands (ev): -18.1056 -18.1056 -5.0497 -5.0497 -3.3200 -3.3200 -2.8624 -2.8624 -0.7846 -0.7846 -0.7526 -0.7526 5.0524 5.0524 5.3644 5.3644 6.4173 6.4173 6.5943 6.5943 7.0746 7.0746 7.6684 7.6684 8.2548 8.2548 8.5097 8.5097 8.6762 8.6762 8.9372 8.9372 9.3598 9.3598 9.7043 9.7043 9.7291 9.7291 9.8034 9.8034 10.8432 10.8432 10.8857 10.8857 k = 0.5000 0.2151 0.9905 ( 3636 PWs) bands (ev): -18.1078 -18.1078 -5.0458 -5.0458 -3.3151 -3.3151 -2.8678 -2.8678 -0.7865 -0.7865 -0.7627 -0.7627 5.0991 5.0991 5.3951 5.3951 6.4257 6.4257 6.6019 6.6019 7.0480 7.0480 7.6074 7.6074 8.2650 8.2650 8.5044 8.5044 8.6921 8.6921 8.9769 8.9769 9.3670 9.3670 9.7027 9.7027 9.7496 9.7496 9.8183 9.8183 10.8606 10.8606 10.8863 10.8863 k = 0.5000 0.2151 0.9680 ( 3636 PWs) bands (ev): -18.1101 -18.1101 -5.0417 -5.0417 -3.3096 -3.3096 -2.8738 -2.8738 -0.8096 -0.8096 -0.7520 -0.7520 5.1475 5.1475 5.4281 5.4281 6.4326 6.4326 6.6097 6.6097 7.0227 7.0227 7.5476 7.5476 8.2761 8.2761 8.4979 8.4979 8.7091 8.7091 9.0166 9.0166 9.3746 9.3746 9.6998 9.6998 9.7737 9.7737 9.8350 9.8350 10.8751 10.8751 10.8918 10.8918 k = 0.5000 0.2151 0.9455 ( 3626 PWs) bands (ev): -18.1125 -18.1125 -5.0372 -5.0372 -3.3035 -3.3035 -2.8802 -2.8802 -0.8358 -0.8358 -0.7387 -0.7387 5.1971 5.1971 5.4636 5.4636 6.4373 6.4373 6.6175 6.6175 6.9999 6.9999 7.4893 7.4893 8.2883 8.2883 8.4902 8.4902 8.7274 8.7274 9.0562 9.0562 9.3827 9.3827 9.6965 9.6965 9.8004 9.8004 9.8539 9.8539 10.8791 10.8791 10.9097 10.9097 k = 0.5000 0.2151 0.9229 ( 3626 PWs) bands (ev): -18.1151 -18.1151 -5.0324 -5.0324 -3.2968 -3.2968 -2.8872 -2.8872 -0.8627 -0.8627 -0.7251 -0.7251 5.2474 5.2474 5.5013 5.5013 6.4392 6.4392 6.6253 6.6253 6.9804 6.9804 7.4328 7.4328 8.3015 8.3015 8.4813 8.4813 8.7466 8.7466 9.0956 9.0956 9.3913 9.3913 9.6930 9.6930 9.8293 9.8293 9.8750 9.8750 10.8792 10.8792 10.9337 10.9337 k = 0.5000 0.2151 0.9004 ( 3620 PWs) bands (ev): -18.1178 -18.1178 -5.0273 -5.0273 -3.2894 -3.2894 -2.8946 -2.8946 -0.8897 -0.8897 -0.7118 -0.7118 5.2980 5.2980 5.5413 5.5413 6.4374 6.4374 6.6330 6.6330 6.9653 6.9653 7.3785 7.3785 8.3159 8.3159 8.4713 8.4713 8.7670 8.7670 9.1350 9.1350 9.4003 9.4003 9.6894 9.6894 9.8604 9.8604 9.8986 9.8986 10.8784 10.8784 10.9609 10.9609 k = 0.5000 0.2151 0.8779 ( 3628 PWs) bands (ev): -18.1207 -18.1207 -5.0219 -5.0219 -3.2814 -3.2814 -2.9025 -2.9025 -0.9165 -0.9165 -0.6990 -0.6990 5.3483 5.3483 5.5835 5.5835 6.4312 6.4312 6.6406 6.6406 6.9552 6.9552 7.3267 7.3267 8.3313 8.3313 8.4602 8.4602 8.7883 8.7883 9.1742 9.1742 9.4098 9.4098 9.6858 9.6858 9.8931 9.8931 9.9253 9.9253 10.8772 10.8772 10.9911 10.9911 k = 0.5000 0.2151 0.8554 ( 3628 PWs) bands (ev): -18.1236 -18.1236 -5.0163 -5.0163 -3.2727 -3.2727 -2.9108 -2.9108 -0.9429 -0.9429 -0.6868 -0.6868 5.3979 5.3979 5.6278 5.6278 6.4202 6.4202 6.6482 6.6482 6.9505 6.9505 7.2775 7.2775 8.3479 8.3479 8.4481 8.4481 8.8106 8.8106 9.2132 9.2132 9.4198 9.4198 9.6821 9.6821 9.9265 9.9265 9.9556 9.9556 10.8757 10.8757 11.0244 11.0244 k = 0.5000 0.2151 0.8329 ( 3628 PWs) bands (ev): -18.1267 -18.1267 -5.0103 -5.0103 -3.2634 -3.2634 -2.9195 -2.9195 -0.9688 -0.9688 -0.6755 -0.6755 5.4463 5.4463 5.6742 5.6742 6.4045 6.4045 6.6559 6.6559 6.9511 6.9511 7.2314 7.2314 8.3656 8.3656 8.4351 8.4351 8.8337 8.8337 9.2517 9.2517 9.4304 9.4304 9.6786 9.6786 9.9602 9.9602 9.9903 9.9903 10.8740 10.8740 11.0611 11.0611 k = 0.5000 0.2151 0.8104 ( 3626 PWs) bands (ev): -18.1299 -18.1299 -5.0041 -5.0041 -3.2534 -3.2534 -2.9285 -2.9285 -0.9939 -0.9939 -0.6653 -0.6653 5.4931 5.4931 5.7225 5.7225 6.3844 6.3844 6.6636 6.6636 6.9567 6.9567 7.1887 7.1887 8.3841 8.3841 8.4216 8.4216 8.8575 8.8575 9.2898 9.2898 9.4416 9.4416 9.6752 9.6752 9.9942 9.9942 10.0290 10.0290 10.8721 10.8721 11.1014 11.1014 k = 0.5000 0.2151 0.7879 ( 3634 PWs) bands (ev): -18.1331 -18.1331 -4.9977 -4.9977 -3.2428 -3.2428 -2.9379 -2.9379 -1.0181 -1.0181 -0.6563 -0.6563 5.5380 5.5380 5.7728 5.7728 6.3606 6.3606 6.6714 6.6714 6.9663 6.9663 7.1497 7.1497 8.3975 8.3975 8.4134 8.4134 8.8820 8.8820 9.3271 9.3271 9.4534 9.4534 9.6722 9.6722 10.0290 10.0290 10.0707 10.0707 10.8699 10.8699 11.1453 11.1453 k = 0.5000 0.2151 0.7654 ( 3638 PWs) bands (ev): -18.1365 -18.1365 -4.9910 -4.9910 -3.2317 -3.2317 -2.9474 -2.9474 -1.0413 -1.0413 -0.6487 -0.6487 5.5804 5.5804 5.8249 5.8249 6.3337 6.3337 6.6792 6.6792 6.9788 6.9788 7.1152 7.1152 8.3870 8.3870 8.4295 8.4295 8.9071 8.9071 9.3635 9.3635 9.4660 9.4660 9.6695 9.6695 10.0652 10.0652 10.1147 10.1147 10.8675 10.8675 11.1933 11.1933 k = 0.5000 0.2151 0.7429 ( 3638 PWs) bands (ev): -18.1399 -18.1399 -4.9841 -4.9841 -3.2201 -3.2201 -2.9570 -2.9570 -1.0634 -1.0634 -0.6426 -0.6426 5.6201 5.6201 5.8788 5.8788 6.3046 6.3046 6.6870 6.6870 6.9924 6.9924 7.0863 7.0863 8.3709 8.3709 8.4516 8.4516 8.9325 8.9325 9.3988 9.3988 9.4793 9.4793 9.6675 9.6675 10.1033 10.1033 10.1602 10.1602 10.8648 10.8648 11.2453 11.2453 k = 0.5000 0.2151 0.7203 ( 3638 PWs) bands (ev): -18.1433 -18.1433 -4.9771 -4.9771 -3.2081 -3.2081 -2.9665 -2.9665 -1.0842 -1.0842 -0.6381 -0.6381 5.6569 5.6569 5.9343 5.9343 6.2738 6.2738 6.6946 6.6946 7.0024 7.0024 7.0675 7.0675 8.3536 8.3536 8.4755 8.4755 8.9582 8.9582 9.4326 9.4326 9.4935 9.4935 9.6662 9.6662 10.1434 10.1434 10.2063 10.2063 10.8618 10.8618 11.3016 11.3016 k = 0.5000 0.2151 0.6978 ( 3642 PWs) bands (ev): -18.1468 -18.1468 -4.9699 -4.9699 -3.1960 -3.1960 -2.9757 -2.9757 -1.1038 -1.1038 -0.6354 -0.6354 5.6906 5.6906 5.9915 5.9915 6.2421 6.2421 6.7019 6.7019 6.9999 6.9999 7.0667 7.0667 8.3354 8.3354 8.5005 8.5005 8.9839 8.9839 9.4645 9.4645 9.5088 9.5088 9.6658 9.6658 10.1855 10.1855 10.2522 10.2522 10.8586 10.8586 11.3619 11.3619 k = 0.5000 0.2151 0.6753 ( 3650 PWs) bands (ev): -18.1504 -18.1504 -4.9626 -4.9626 -3.1838 -3.1838 -2.9843 -2.9843 -1.1221 -1.1221 -0.6345 -0.6345 5.7212 5.7212 6.0502 6.0502 6.2099 6.2099 6.7089 6.7089 6.9871 6.9871 7.0817 7.0817 8.3166 8.3166 8.5264 8.5264 9.0094 9.0094 9.4937 9.4937 9.5257 9.5257 9.6668 9.6668 10.2298 10.2298 10.2967 10.2967 10.8550 10.8550 11.4264 11.4264 k = 0.5000 0.2151 0.6528 ( 3642 PWs) bands (ev): -18.1540 -18.1540 -4.9553 -4.9553 -3.1721 -3.1721 -2.9918 -2.9918 -1.1391 -1.1391 -0.6355 -0.6355 5.7485 5.7485 6.1103 6.1103 6.1775 6.1775 6.7156 6.7156 6.9725 6.9725 7.1033 7.1033 8.2973 8.2973 8.5535 8.5535 9.0346 9.0346 9.5191 9.5191 9.5451 9.5451 9.6695 9.6695 10.2763 10.2763 10.3388 10.3388 10.8512 10.8512 11.4949 11.4949 k = 0.5000 0.2151 0.6303 ( 3642 PWs) bands (ev): -18.1575 -18.1575 -4.9479 -4.9479 -3.1613 -3.1613 -2.9978 -2.9978 -1.1547 -1.1547 -0.6385 -0.6385 5.7728 5.7728 6.1454 6.1454 6.1717 6.1717 6.7218 6.7218 6.9594 6.9594 7.1278 7.1278 8.2776 8.2776 8.5813 8.5813 9.0590 9.0590 9.5401 9.5401 9.5669 9.5669 9.6742 9.6742 10.3249 10.3249 10.3771 10.3771 10.8470 10.8470 11.5669 11.5669 k = 0.5000 0.2151 0.6078 ( 3646 PWs) bands (ev): -18.1611 -18.1611 -4.9404 -4.9404 -3.1521 -3.1521 -3.0015 -3.0015 -1.1690 -1.1690 -0.6435 -0.6435 5.7942 5.7942 6.1136 6.1136 6.2342 6.2342 6.7275 6.7275 6.9486 6.9486 7.1537 7.1537 8.2576 8.2576 8.6098 8.6098 9.0823 9.0823 9.5582 9.5582 9.5897 9.5897 9.6815 9.6815 10.3753 10.3753 10.4102 10.4102 10.8424 10.8424 11.6420 11.6420 k = 0.5000 0.2151 0.5853 ( 3650 PWs) bands (ev): -18.1647 -18.1647 -4.9330 -4.9330 -3.1452 -3.1452 -3.0021 -3.0021 -1.1821 -1.1821 -0.6504 -0.6504 5.8130 5.8130 6.0825 6.0825 6.2978 6.2978 6.7328 6.7328 6.9401 6.9401 7.1807 7.1807 8.2373 8.2373 8.6388 8.6388 9.1041 9.1041 9.5748 9.5748 9.6117 9.6117 9.6917 9.6917 10.4250 10.4250 10.4393 10.4393 10.8375 10.8375 11.7197 11.7197 k = 0.5000 0.2151 0.5628 ( 3646 PWs) bands (ev): -18.1683 -18.1683 -4.9257 -4.9257 -3.1412 -3.1412 -2.9989 -2.9989 -1.1938 -1.1938 -0.6594 -0.6594 5.8296 5.8296 6.0522 6.0522 6.3622 6.3622 6.7375 6.7375 6.9337 6.9337 7.2084 7.2084 8.2169 8.2169 8.6682 8.6682 9.1242 9.1242 9.5908 9.5908 9.6327 9.6327 9.7045 9.7045 10.4507 10.4507 10.4865 10.4865 10.8323 10.8323 11.7990 11.7990 k = 0.5000 0.2151 0.5403 ( 3642 PWs) bands (ev): -18.1718 -18.1718 -4.9184 -4.9184 -3.1402 -3.1402 -2.9917 -2.9917 -1.2044 -1.2044 -0.6703 -0.6703 5.8442 5.8442 6.0227 6.0227 6.4273 6.4273 6.7418 6.7418 6.9291 6.9291 7.2365 7.2365 8.1964 8.1964 8.6977 8.6977 9.1420 9.1420 9.6066 9.6066 9.6529 9.6529 9.7197 9.7197 10.4600 10.4600 10.5432 10.5432 10.8267 10.8267 11.8788 11.8788 k = 0.5000 0.2151 0.5177 ( 3642 PWs) bands (ev): -18.1753 -18.1753 -4.9114 -4.9114 -3.1421 -3.1421 -2.9809 -2.9809 -1.2138 -1.2138 -0.6832 -0.6832 5.8573 5.8573 5.9943 5.9943 6.4929 6.4929 6.7456 6.7456 6.9259 6.9259 7.2649 7.2649 8.1759 8.1759 8.7271 8.7271 9.1570 9.1570 9.6226 9.6226 9.6728 9.6728 9.7363 9.7363 10.4597 10.4597 10.6026 10.6026 10.8207 10.8207 11.9578 11.9578 k = 0.5000 0.2151 0.4952 ( 3640 PWs) bands (ev): -18.1787 -18.1787 -4.9044 -4.9044 -3.1460 -3.1460 -2.9671 -2.9671 -1.2222 -1.2222 -0.6979 -0.6979 5.8691 5.8691 5.9670 5.9670 6.5587 6.5587 6.7490 6.7490 6.9239 6.9239 7.2935 7.2935 8.1555 8.1555 8.7562 8.7562 9.1691 9.1691 9.6394 9.6394 9.6926 9.6926 9.7537 9.7537 10.4509 10.4509 10.6643 10.6643 10.8143 10.8143 12.0197 12.0198 k = 0.5000 0.2151 0.4727 ( 3634 PWs) bands (ev): -18.1821 -18.1821 -4.8977 -4.8977 -3.1513 -3.1513 -2.9509 -2.9509 -1.2294 -1.2294 -0.7143 -0.7143 5.8799 5.8799 5.9412 5.9412 6.6242 6.6242 6.7522 6.7522 6.9228 6.9228 7.3222 7.3222 8.1352 8.1352 8.7849 8.7849 9.1778 9.1778 9.6574 9.6574 9.7127 9.7127 9.7714 9.7714 10.4350 10.4350 10.7281 10.7281 10.8076 10.8076 11.9290 11.9290 k = 0.5000 0.2151 0.4502 ( 3630 PWs) bands (ev): -18.1854 -18.1854 -4.8913 -4.8913 -3.1575 -3.1575 -2.9329 -2.9329 -1.2358 -1.2358 -0.7324 -0.7324 5.8888 5.8888 5.9178 5.9178 6.6885 6.6885 6.7556 6.7556 6.9227 6.9227 7.3508 7.3508 8.1153 8.1153 8.8127 8.8127 9.1832 9.1832 9.6767 9.6767 9.7330 9.7330 9.7890 9.7890 10.4134 10.4134 10.7932 10.7932 10.8012 10.8012 11.8386 11.8386 k = 0.5000 0.2151 0.4277 ( 3626 PWs) bands (ev): -18.1886 -18.1886 -4.8851 -4.8851 -3.1640 -3.1640 -2.9136 -2.9136 -1.2412 -1.2412 -0.7521 -0.7521 5.8853 5.8853 5.9080 5.9080 6.7431 6.7431 6.7662 6.7662 6.9245 6.9245 7.3794 7.3794 8.0957 8.0957 8.8395 8.8395 9.1850 9.1850 9.6974 9.6974 9.7534 9.7534 9.8066 9.8066 10.3880 10.3880 10.7929 10.7929 10.8618 10.8618 11.7504 11.7504 k = 0.5000 0.2151 0.4052 ( 3630 PWs) bands (ev): -18.1918 -18.1918 -4.8793 -4.8793 -3.1706 -3.1706 -2.8933 -2.8933 -1.2458 -1.2458 -0.7731 -0.7731 5.8655 5.8655 5.9158 5.9158 6.7547 6.7547 6.8143 6.8143 6.9308 6.9308 7.4077 7.4077 8.0765 8.0765 8.8649 8.8649 9.1835 9.1835 9.7194 9.7194 9.7735 9.7735 9.8241 9.8241 10.3603 10.3603 10.7852 10.7852 10.9312 10.9312 11.6649 11.6649 k = 0.5000 0.2151 0.3827 ( 3630 PWs) bands (ev): -18.1948 -18.1948 -4.8738 -4.8738 -3.1771 -3.1771 -2.8724 -2.8724 -1.2496 -1.2496 -0.7953 -0.7953 5.8445 5.8445 5.9262 5.9262 6.7568 6.7568 6.8567 6.8567 6.9509 6.9509 7.4356 7.4356 8.0578 8.0578 8.8888 8.8888 9.1786 9.1786 9.7424 9.7424 9.7932 9.7932 9.8420 9.8420 10.3320 10.3320 10.7771 10.7771 11.0022 11.0022 11.5826 11.5826 k = 0.5000 0.2151 0.3602 ( 3624 PWs) bands (ev): -18.1977 -18.1977 -4.8686 -4.8686 -3.1833 -3.1833 -2.8509 -2.8509 -1.2526 -1.2526 -0.8186 -0.8186 5.8242 5.8242 5.9375 5.9375 6.7579 6.7579 6.8756 6.8756 6.9939 6.9939 7.4632 7.4632 8.0397 8.0397 8.9109 8.9109 9.1707 9.1707 9.7658 9.7658 9.8120 9.8120 9.8606 9.8606 10.3044 10.3044 10.7686 10.7686 11.0746 11.0746 11.5036 11.5036 k = 0.5000 0.2151 0.3377 ( 3616 PWs) bands (ev): -18.2004 -18.2004 -4.8638 -4.8638 -3.1891 -3.1891 -2.8292 -2.8292 -1.2551 -1.2551 -0.8427 -0.8427 5.8051 5.8051 5.9494 5.9494 6.7585 6.7585 6.8796 6.8796 7.0504 7.0504 7.4903 7.4903 8.0222 8.0222 8.9309 8.9309 9.1599 9.1599 9.7892 9.7892 9.8295 9.8295 9.8804 9.8804 10.2785 10.2785 10.7599 10.7599 11.1482 11.1482 11.4282 11.4282 k = 0.5000 0.2151 0.3152 ( 3612 PWs) bands (ev): -18.2031 -18.2031 -4.8593 -4.8593 -3.1945 -3.1945 -2.8075 -2.8075 -1.2569 -1.2569 -0.8674 -0.8674 5.7871 5.7871 5.9621 5.9621 6.7586 6.7586 6.8777 6.8777 7.1108 7.1108 7.5168 7.5168 8.0056 8.0056 8.9487 8.9487 9.1463 9.1463 9.8120 9.8120 9.8454 9.8454 9.9019 9.9019 10.2551 10.2551 10.7507 10.7507 11.2224 11.2224 11.3568 11.3568 k = 0.5000 0.2151 0.2926 ( 3608 PWs) bands (ev): -18.2056 -18.2056 -4.8552 -4.8552 -3.1994 -3.1994 -2.7858 -2.7858 -1.2581 -1.2581 -0.8924 -0.8924 5.7703 5.7703 5.9753 5.9753 6.7583 6.7583 6.8731 6.8731 7.1718 7.1718 7.5426 7.5426 7.9898 7.9898 8.9641 8.9641 9.1305 9.1305 9.8335 9.8335 9.8598 9.8598 9.9252 9.9252 10.2348 10.2348 10.7411 10.7411 11.2837 11.2837 11.3030 11.3030 k = 0.5000 0.2151 0.2701 ( 3608 PWs) bands (ev): -18.2079 -18.2079 -4.8515 -4.8515 -3.2038 -3.2038 -2.7644 -2.7644 -1.2588 -1.2588 -0.9176 -0.9176 5.7548 5.7548 5.9890 5.9890 6.7576 6.7576 6.8668 6.8668 7.2319 7.2319 7.5676 7.5676 7.9748 7.9748 8.9771 8.9771 9.1125 9.1125 9.8533 9.8533 9.8729 9.8729 9.9499 9.9499 10.2179 10.2179 10.7310 10.7310 11.2248 11.2248 11.3735 11.3735 k = 0.5000 0.2151 0.2476 ( 3604 PWs) bands (ev): -18.2101 -18.2101 -4.8482 -4.8482 -3.2077 -3.2077 -2.7436 -2.7436 -1.2591 -1.2591 -0.9427 -0.9427 5.7404 5.7404 6.0032 6.0032 6.7566 6.7566 6.8594 6.8594 7.2903 7.2903 7.5919 7.5919 7.9607 7.9607 8.9876 8.9876 9.0927 9.0927 9.8705 9.8705 9.8856 9.8856 9.9758 9.9758 10.2047 10.2047 10.7206 10.7206 11.1662 11.1662 11.4480 11.4480 k = 0.5000 0.2151 0.2251 ( 3600 PWs) bands (ev): -18.2121 -18.2121 -4.8452 -4.8452 -3.2111 -3.2111 -2.7234 -2.7234 -1.2588 -1.2588 -0.9673 -0.9673 5.7273 5.7273 6.0176 6.0176 6.7552 6.7552 6.8513 6.8513 7.3463 7.3463 7.6154 7.6154 7.9477 7.9477 8.9957 8.9957 9.0715 9.0715 9.8844 9.8844 9.8989 9.8989 10.0022 10.0022 10.1952 10.1952 10.7095 10.7095 11.1121 11.1121 11.5216 11.5216 k = 0.5000 0.2151 0.2026 ( 3596 PWs) bands (ev): -18.2140 -18.2140 -4.8426 -4.8426 -3.2140 -3.2140 -2.7042 -2.7042 -1.2582 -1.2582 -0.9912 -0.9912 5.7154 5.7154 6.0321 6.0321 6.7534 6.7534 6.8428 6.8428 7.3992 7.3992 7.6380 7.6380 7.9359 7.9359 9.0018 9.0018 9.0494 9.0494 9.8950 9.8950 9.9127 9.9127 10.0286 10.0286 10.1891 10.1891 10.6978 10.6978 11.0629 11.0629 11.5934 11.5934 k = 0.5000 0.2151 0.1801 ( 3594 PWs) bands (ev): -18.2157 -18.2157 -4.8403 -4.8403 -3.2165 -3.2165 -2.6862 -2.6862 -1.2571 -1.2571 -1.0141 -1.0141 5.7048 5.7048 6.0465 6.0465 6.7511 6.7511 6.8342 6.8342 7.4482 7.4482 7.6599 7.6599 7.9251 7.9251 9.0059 9.0059 9.0267 9.0267 9.9034 9.9034 9.9258 9.9258 10.0543 10.0543 10.1864 10.1864 10.6855 10.6855 11.0190 11.0190 11.6625 11.6625 k = 0.5000 0.2151 0.1576 ( 3586 PWs) bands (ev): -18.2172 -18.2172 -4.8383 -4.8383 -3.2186 -3.2186 -2.6695 -2.6695 -1.2557 -1.2557 -1.0357 -1.0357 5.6954 5.6954 6.0604 6.0604 6.7484 6.7484 6.8261 6.8261 7.4925 7.4925 7.6811 7.6811 7.9156 7.9156 9.0036 9.0036 9.0088 9.0088 9.9104 9.9104 9.9381 9.9381 10.0785 10.0785 10.1868 10.1868 10.6725 10.6725 10.9805 10.9805 11.7279 11.7279 k = 0.5000 0.2151 0.1351 ( 3578 PWs) bands (ev): -18.2185 -18.2185 -4.8366 -4.8366 -3.2203 -3.2203 -2.6544 -2.6544 -1.2539 -1.2539 -1.0557 -1.0557 5.6873 5.6873 6.0735 6.0735 6.7453 6.7453 6.8187 6.8187 7.5313 7.5313 7.7017 7.7017 7.9073 7.9073 8.9819 8.9819 9.0099 9.0099 9.9162 9.9162 9.9489 9.9489 10.1004 10.1004 10.1901 10.1901 10.6591 10.6591 10.9475 10.9475 11.7883 11.7883 k = 0.5000 0.2151 0.1126 ( 3576 PWs) bands (ev): -18.2196 -18.2196 -4.8352 -4.8352 -3.2217 -3.2217 -2.6412 -2.6412 -1.2519 -1.2519 -1.0737 -1.0737 5.6804 5.6804 6.0855 6.0855 6.7419 6.7419 6.8122 6.8122 7.5640 7.5640 7.7213 7.7213 7.9003 7.9003 8.9614 8.9614 9.0103 9.0103 9.9211 9.9211 9.9581 9.9581 10.1190 10.1190 10.1960 10.1960 10.6454 10.6454 10.9202 10.9202 11.8423 11.8423 k = 0.5000 0.2151 0.0900 ( 3584 PWs) bands (ev): -18.2205 -18.2205 -4.8341 -4.8341 -3.2229 -3.2229 -2.6300 -2.6300 -1.2497 -1.2497 -1.0893 -1.0893 5.6747 5.6747 6.0960 6.0960 6.7383 6.7383 6.8070 6.8070 7.5902 7.5902 7.7395 7.7395 7.8946 7.8946 8.9430 8.9430 9.0101 9.0101 9.9249 9.9249 9.9657 9.9657 10.1336 10.1336 10.2040 10.2040 10.6322 10.6322 10.8983 10.8983 11.8878 11.8878 k = 0.5000 0.2151 0.0675 ( 3584 PWs) bands (ev): -18.2212 -18.2212 -4.8333 -4.8333 -3.2237 -3.2237 -2.6211 -2.6211 -1.2476 -1.2476 -1.1021 -1.1021 5.6703 5.6703 6.1046 6.1046 6.7348 6.7348 6.8029 6.8029 7.6100 7.6100 7.7553 7.7553 7.8904 7.8904 8.9276 8.9276 9.0096 9.0096 9.9280 9.9280 9.9717 9.9717 10.1442 10.1442 10.2131 10.2131 10.6202 10.6202 10.8818 10.8818 11.9227 11.9227 k = 0.5000 0.2151 0.0450 ( 3580 PWs) bands (ev): -18.2217 -18.2217 -4.8327 -4.8327 -3.2242 -3.2242 -2.6146 -2.6146 -1.2458 -1.2458 -1.1118 -1.1118 5.6671 5.6671 6.1111 6.1111 6.7321 6.7321 6.8001 6.8001 7.6236 7.6236 7.7677 7.7677 7.8874 7.8874 8.9160 8.9160 9.0091 9.0091 9.9301 9.9301 9.9760 9.9760 10.1512 10.1512 10.2215 10.2215 10.6107 10.6107 10.8702 10.8702 11.9445 11.9445 k = 0.5000 0.2151 0.0225 ( 3576 PWs) bands (ev): -18.2220 -18.2220 -4.8323 -4.8323 -3.2246 -3.2246 -2.6106 -2.6106 -1.2445 -1.2445 -1.1178 -1.1178 5.6652 5.6652 6.1150 6.1150 6.7303 6.7303 6.7985 6.7985 7.6316 7.6316 7.7756 7.7756 7.8857 7.8857 8.9087 8.9087 9.0087 9.0087 9.9314 9.9314 9.9787 9.9787 10.1551 10.1551 10.2273 10.2273 10.6045 10.6045 10.8635 10.8635 11.9536 11.9536 k = 0.5000 0.2151-0.0000 ( 3562 PWs) bands (ev): -18.2221 -18.2221 -4.8322 -4.8322 -3.2247 -3.2247 -2.6093 -2.6093 -1.2440 -1.2440 -1.1198 -1.1198 5.6647 5.6647 6.1164 6.1164 6.7296 6.7296 6.7979 6.7979 7.6342 7.6342 7.7783 7.7783 7.8851 7.8851 8.9063 8.9063 9.0086 9.0086 9.9318 9.9318 9.9795 9.9795 10.1564 10.1564 10.2293 10.2293 10.6024 10.6024 10.8612 10.8612 11.9557 11.9557 k = 0.0000 0.0000 1.2651 ( 3636 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8333 -2.8333 -0.8708 -0.8708 -0.5926 -0.5926 4.7638 4.7638 5.1966 5.1966 6.3464 6.3464 6.5472 6.5472 7.2721 7.2721 8.2005 8.2005 8.2818 8.2818 8.4023 8.4023 8.5881 8.5881 8.6142 8.6142 9.3175 9.3175 9.6173 9.6173 9.7285 9.7285 9.7340 9.7340 10.7455 10.7455 10.8879 10.8879 k = 0.0192 0.0083 1.2651 ( 3646 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8333 -2.8333 -0.8708 -0.8708 -0.5926 -0.5926 4.7649 4.7649 5.1943 5.1943 6.3468 6.3468 6.5502 6.5502 7.2696 7.2696 8.1935 8.1935 8.2889 8.2889 8.4031 8.4031 8.5875 8.5875 8.6136 8.6136 9.3183 9.3183 9.6159 9.6159 9.7284 9.7284 9.7339 9.7339 10.7463 10.7463 10.8875 10.8875 k = 0.0385 0.0165 1.2651 ( 3642 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8333 -2.8333 -0.8707 -0.8707 -0.5927 -0.5927 4.7684 4.7684 5.1875 5.1875 6.3480 6.3480 6.5593 6.5593 7.2622 7.2622 8.1772 8.1772 8.3056 8.3056 8.4057 8.4057 8.5858 8.5858 8.6122 8.6122 9.3211 9.3211 9.6118 9.6118 9.7284 9.7284 9.7337 9.7337 10.7487 10.7487 10.8866 10.8866 k = 0.0577 0.0248 1.2651 ( 3642 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8333 -2.8333 -0.8706 -0.8706 -0.5928 -0.5928 4.7742 4.7742 5.1766 5.1766 6.3498 6.3498 6.5742 6.5742 7.2500 7.2500 8.1574 8.1574 8.3261 8.3261 8.4098 8.4098 8.5829 8.5829 8.6098 8.6098 9.3255 9.3255 9.6051 9.6051 9.7285 9.7285 9.7335 9.7335 10.7526 10.7526 10.8850 10.8850 k = 0.0769 0.0331 1.2651 ( 3648 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8333 -2.8333 -0.8706 -0.8706 -0.5929 -0.5929 4.7822 4.7822 5.1619 5.1619 6.3521 6.3521 6.5945 6.5945 7.2331 7.2331 8.1369 8.1369 8.3478 8.3478 8.4155 8.4155 8.5789 8.5789 8.6063 8.6063 9.3317 9.3317 9.5961 9.5961 9.7285 9.7285 9.7331 9.7331 10.7578 10.7578 10.8827 10.8827 k = 0.0962 0.0414 1.2651 ( 3654 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8704 -0.8704 -0.5930 -0.5930 4.7925 4.7925 5.1439 5.1439 6.3547 6.3547 6.6199 6.6199 7.2119 7.2119 8.1168 8.1168 8.3696 8.3696 8.4224 8.4224 8.5738 8.5738 8.6020 8.6020 9.3396 9.3396 9.5848 9.5848 9.7284 9.7284 9.7327 9.7327 10.7642 10.7642 10.8798 10.8798 k = 0.1154 0.0496 1.2651 ( 3658 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8703 -0.8703 -0.5931 -0.5931 4.8048 4.8048 5.1233 5.1233 6.3574 6.3574 6.6498 6.6498 7.1866 7.1866 8.0978 8.0978 8.3910 8.3910 8.4305 8.4305 8.5677 8.5677 8.5967 8.5967 9.3490 9.3490 9.5716 9.5716 9.7284 9.7284 9.7323 9.7323 10.7715 10.7715 10.8762 10.8762 k = 0.1346 0.0579 1.2651 ( 3662 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8702 -0.8702 -0.5933 -0.5933 4.8192 4.8192 5.1006 5.1006 6.3600 6.3600 6.6834 6.6834 7.1576 7.1576 8.0805 8.0805 8.4115 8.4115 8.4396 8.4396 8.5607 8.5607 8.5904 8.5904 9.3600 9.3600 9.5567 9.5567 9.7285 9.7285 9.7320 9.7320 10.7794 10.7794 10.8720 10.8720 k = 0.1538 0.0662 1.2651 ( 3662 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8701 -0.8701 -0.5934 -0.5934 4.8355 4.8355 5.0764 5.0764 6.3624 6.3624 6.7202 6.7202 7.1253 7.1253 8.0652 8.0652 8.4310 8.4310 8.4495 8.4495 8.5529 8.5529 8.5833 8.5833 9.3723 9.3723 9.5407 9.5407 9.7285 9.7285 9.7317 9.7317 10.7878 10.7878 10.8672 10.8672 k = 0.1731 0.0745 1.2651 ( 3670 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8700 -0.8700 -0.5935 -0.5935 4.8535 4.8535 5.0514 5.0514 6.3645 6.3645 6.7594 6.7594 7.0902 7.0902 8.0523 8.0523 8.4490 8.4490 8.4600 8.4600 8.5444 8.5444 8.5753 8.5753 9.3859 9.3859 9.5237 9.5237 9.7286 9.7286 9.7314 9.7314 10.7965 10.7965 10.8618 10.8618 k = 0.1923 0.0827 1.2651 ( 3678 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8699 -0.8699 -0.5936 -0.5936 4.8729 4.8729 5.0262 5.0262 6.3663 6.3663 6.8003 6.8003 7.0526 7.0526 8.0419 8.0419 8.4649 8.4649 8.4713 8.4713 8.5351 8.5351 8.5669 8.5669 9.4006 9.4006 9.5062 9.5062 9.7285 9.7285 9.7311 9.7311 10.8051 10.8051 10.8559 10.8559 k = 0.2115 0.0910 1.2651 ( 3674 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8698 -0.8698 -0.5937 -0.5937 4.8932 4.8932 5.0016 5.0016 6.3676 6.3676 6.8423 6.8423 7.0132 7.0132 8.0344 8.0344 8.4777 8.4777 8.4834 8.4834 8.5255 8.5255 8.5586 8.5586 9.4161 9.4161 9.4885 9.4885 9.7286 9.7286 9.7310 9.7310 10.8133 10.8133 10.8497 10.8497 k = 0.2308 0.0993 1.2651 ( 3672 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8698 -0.8698 -0.5937 -0.5937 4.9124 4.9124 4.9796 4.9796 6.3684 6.3684 6.8844 6.8844 6.9727 6.9727 8.0298 8.0298 8.4872 8.4872 8.4950 8.4950 8.5157 8.5157 8.5516 8.5516 9.4316 9.4316 9.4716 9.4716 9.7286 9.7286 9.7310 9.7310 10.8206 10.8206 10.8437 10.8437 k = 0.2500 0.1076 1.2651 ( 3656 PWs) bands (ev): -18.0937 -18.0937 -5.0703 -5.0703 -3.3432 -3.3432 -2.8334 -2.8334 -0.8698 -0.8698 -0.5938 -0.5938 4.9227 4.9227 4.9684 4.9684 6.3687 6.3687 6.9176 6.9176 6.9400 6.9400 8.0283 8.0283 8.4914 8.4914 8.5028 8.5028 8.5084 8.5084 8.5487 8.5487 9.4421 9.4421 9.4608 9.4608 9.7286 9.7286 9.7310 9.7310 10.8245 10.8245 10.8404 10.8404 Writing output data file BaxFeAsx2.save init_run : 0.32s CPU 0.50s WALL ( 1 calls) electrons : 199.16s CPU 201.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 199.16s CPU 201.56s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 346 calls) cegterg : 178.82s CPU 180.63s WALL ( 439 calls) Called by sum_band: Called by *egterg: h_psi : 143.00s CPU 144.40s WALL ( 6970 calls) s_psi : 4.49s CPU 4.50s WALL ( 6970 calls) g_psi : 0.16s CPU 0.19s WALL ( 6185 calls) cdiaghg : 36.83s CPU 37.39s WALL ( 6531 calls) cegterg:over : 4.30s CPU 4.40s WALL ( 6185 calls) cegterg:upda : 3.42s CPU 3.44s WALL ( 6185 calls) cegterg:last : 2.11s CPU 2.11s WALL ( 1342 calls) cdiaghg:chol : 2.04s CPU 2.13s WALL ( 6531 calls) cdiaghg:inve : 1.27s CPU 1.18s WALL ( 6531 calls) cdiaghg:para : 2.19s CPU 2.24s WALL ( 13062 calls) Called by h_psi: h_psi:vloc : 133.31s CPU 134.79s WALL ( 6970 calls) h_psi:vnl : 9.54s CPU 9.43s WALL ( 6970 calls) add_vuspsi : 4.82s CPU 4.81s WALL ( 6970 calls) General routines calbec : 4.70s CPU 4.61s WALL ( 6970 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 125.32s CPU 126.92s WALL ( 750252 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.17s WALL ( 692 calls) Parallel routines fft_scatter : 38.14s CPU 38.85s WALL ( 750275 calls) PWSCF : 3m33.91s CPU 4m 8.53s WALL This run was terminated on: 19:53:31 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=