Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:32:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CaSi2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 81 55 16 1564 858 137 Max 82 56 17 1566 878 139 Sum 2949 1995 577 56361 31169 4965 bravais-lattice index = 14 lattice parameter (alat) = 13.6296 a.u. unit-cell volume = 737.0477 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.629581 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.841314 celldm(5)= -0.841314 celldm(6)= 0.682628 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.682628 0.730766 0.000000 ) a(3) = ( -0.841314 -0.365383 0.398354 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.934126 1.255164 ) b(2) = ( 0.000000 1.368426 1.255164 ) b(3) = ( 0.000000 0.000000 2.510328 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.8413138 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3653832 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.3413138 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3653832 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [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= 338 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 2) = ( 0.0000000 0.0000000 0.0228212), wk = 0.0029586 k( 3) = ( 0.0000000 0.0000000 0.0456423), wk = 0.0029586 k( 4) = ( 0.0000000 0.0000000 0.0684635), wk = 0.0029586 k( 5) = ( 0.0000000 0.0000000 0.0912847), wk = 0.0029586 k( 6) = ( 0.0000000 0.0000000 0.1141058), wk = 0.0029586 k( 7) = ( 0.0000000 0.0000000 0.1369270), wk = 0.0029586 k( 8) = ( 0.0000000 0.0000000 0.1597481), wk = 0.0029586 k( 9) = ( 0.0000000 0.0000000 0.1825693), wk = 0.0029586 k( 10) = ( 0.0000000 0.0000000 0.2053905), wk = 0.0029586 k( 11) = ( 0.0000000 0.0000000 0.2282116), wk = 0.0029586 k( 12) = ( 0.0000000 0.0000000 0.2510328), wk = 0.0029586 k( 13) = ( 0.0000000 0.0000000 0.2738540), wk = 0.0029586 k( 14) = ( 0.0000000 0.0000000 0.2966751), wk = 0.0029586 k( 15) = ( 0.0000000 0.0000000 0.3194963), wk = 0.0029586 k( 16) = ( 0.0000000 0.0000000 0.3423175), wk = 0.0029586 k( 17) = ( 0.0000000 0.0000000 0.3651386), wk = 0.0029586 k( 18) = ( 0.0000000 0.0000000 0.3879598), wk = 0.0029586 k( 19) = ( 0.0000000 0.0000000 0.4107809), wk = 0.0029586 k( 20) = ( 0.0000000 0.0000000 0.4336021), wk = 0.0029586 k( 21) = ( 0.0000000 0.0000000 0.4564233), wk = 0.0029586 k( 22) = ( 0.0000000 0.0000000 0.4792444), wk = 0.0029586 k( 23) = ( 0.0000000 0.0000000 0.5020656), wk = 0.0029586 k( 24) = ( 0.0000000 0.0000000 0.5248868), wk = 0.0029586 k( 25) = ( 0.0000000 0.0000000 0.5477079), wk = 0.0029586 k( 26) = ( 0.0000000 0.0000000 0.5705291), wk = 0.0029586 k( 27) = ( 0.0000000 0.0000000 0.5933502), wk = 0.0029586 k( 28) = ( 0.0000000 0.0000000 0.6161714), wk = 0.0029586 k( 29) = ( 0.0000000 0.0000000 0.6389926), wk = 0.0029586 k( 30) = ( 0.0000000 0.0000000 0.6618137), wk = 0.0029586 k( 31) = ( 0.0000000 0.0000000 0.6846349), wk = 0.0029586 k( 32) = ( 0.0000000 0.0000000 0.7074560), wk = 0.0029586 k( 33) = ( 0.0000000 0.0000000 0.7302772), wk = 0.0029586 k( 34) = ( 0.0000000 0.0000000 0.7530984), wk = 0.0029586 k( 35) = ( 0.0000000 0.0000000 0.7759195), wk = 0.0029586 k( 36) = ( 0.0000000 0.0000000 0.7987407), wk = 0.0029586 k( 37) = ( 0.0000000 0.0000000 0.8215619), wk = 0.0029586 k( 38) = ( 0.0000000 0.0000000 0.8443830), wk = 0.0029586 k( 39) = ( 0.0000000 0.0000000 0.8672042), wk = 0.0029586 k( 40) = ( 0.0000000 0.0000000 0.8900253), wk = 0.0029586 k( 41) = ( 0.0000000 0.0000000 0.9128465), wk = 0.0029586 k( 42) = ( 0.0000000 0.0000000 0.9356677), wk = 0.0029586 k( 43) = ( 0.0000000 0.0000000 0.9584888), wk = 0.0029586 k( 44) = ( 0.0000000 0.0000000 0.9813100), wk = 0.0029586 k( 45) = ( 0.0000000 0.0000000 1.0041312), wk = 0.0029586 k( 46) = ( 0.0000000 0.0000000 1.0269523), wk = 0.0029586 k( 47) = ( 0.0000000 0.0000000 1.0497735), wk = 0.0029586 k( 48) = ( 0.0000000 0.0000000 1.0725947), wk = 0.0029586 k( 49) = ( 0.0000000 0.0000000 1.0954158), wk = 0.0029586 k( 50) = ( 0.0000000 0.0000000 1.1182370), wk = 0.0029586 k( 51) = ( 0.0000000 0.0000000 1.1410581), wk = 0.0029586 k( 52) = ( 0.0000000 0.0000000 1.1638793), wk = 0.0029586 k( 53) = ( 0.0000000 0.0000000 1.1867005), wk = 0.0029586 k( 54) = ( 0.0000000 0.0000000 1.2095216), wk = 0.0029586 k( 55) = ( 0.0000000 0.0000000 1.2323428), wk = 0.0029586 k( 56) = ( 0.0000000 0.0000000 1.2551640), wk = 0.0029586 k( 57) = ( 0.0000000 0.0000000 1.2551640), wk = 0.0029586 k( 58) = ( -0.0078590 0.0180959 1.2551640), wk = 0.0029586 k( 59) = ( -0.0157181 0.0361917 1.2551640), wk = 0.0029586 k( 60) = ( -0.0235771 0.0542876 1.2551640), wk = 0.0029586 k( 61) = ( -0.0314362 0.0723834 1.2551640), wk = 0.0029586 k( 62) = ( -0.0392952 0.0904793 1.2551640), wk = 0.0029586 k( 63) = ( -0.0471543 0.1085752 1.2551640), wk = 0.0029586 k( 64) = ( -0.0471543 0.1085752 1.2551640), wk = 0.0029586 k( 65) = ( -0.0534438 0.1230571 1.2393752), wk = 0.0029586 k( 66) = ( -0.0597333 0.1375391 1.2235864), wk = 0.0029586 k( 67) = ( -0.0660228 0.1520211 1.2077977), wk = 0.0029586 k( 68) = ( -0.0723124 0.1665030 1.1920089), wk = 0.0029586 k( 69) = ( -0.0786019 0.1809849 1.1762201), wk = 0.0029586 k( 70) = ( -0.0848914 0.1954669 1.1604314), wk = 0.0029586 k( 71) = ( -0.0911809 0.2099489 1.1446426), wk = 0.0029586 k( 72) = ( -0.0974705 0.2244308 1.1288538), wk = 0.0029586 k( 73) = ( -0.1037600 0.2389128 1.1130650), wk = 0.0029586 k( 74) = ( -0.1100495 0.2533947 1.0972763), wk = 0.0029586 k( 75) = ( -0.1163390 0.2678767 1.0814875), wk = 0.0029586 k( 76) = ( -0.1226286 0.2823587 1.0656987), wk = 0.0029586 k( 77) = ( -0.1289181 0.2968406 1.0499100), wk = 0.0029586 k( 78) = ( -0.1352076 0.3113226 1.0341212), wk = 0.0029586 k( 79) = ( -0.1414971 0.3258045 1.0183324), wk = 0.0029586 k( 80) = ( -0.1477867 0.3402865 1.0025437), wk = 0.0029586 k( 81) = ( -0.1540762 0.3547684 0.9867549), wk = 0.0029586 k( 82) = ( -0.1603657 0.3692504 0.9709662), wk = 0.0029586 k( 83) = ( -0.1666552 0.3837324 0.9551774), wk = 0.0029586 k( 84) = ( -0.1729448 0.3982143 0.9393886), wk = 0.0029586 k( 85) = ( -0.1792343 0.4126963 0.9235999), wk = 0.0029586 k( 86) = ( -0.1855238 0.4271782 0.9078111), wk = 0.0029586 k( 87) = ( -0.1918133 0.4416602 0.8920223), wk = 0.0029586 k( 88) = ( -0.1981028 0.4561421 0.8762335), wk = 0.0029586 k( 89) = ( -0.2043924 0.4706241 0.8604448), wk = 0.0029586 k( 90) = ( -0.2106819 0.4851061 0.8446560), wk = 0.0029586 k( 91) = ( -0.2169714 0.4995880 0.8288672), wk = 0.0029586 k( 92) = ( -0.2232610 0.5140700 0.8130785), wk = 0.0029586 k( 93) = ( -0.2295505 0.5285519 0.7972897), wk = 0.0029586 k( 94) = ( -0.2358400 0.5430339 0.7815009), wk = 0.0029586 k( 95) = ( -0.2421295 0.5575158 0.7657122), wk = 0.0029586 k( 96) = ( -0.2484190 0.5719978 0.7499234), wk = 0.0029586 k( 97) = ( -0.2547086 0.5864798 0.7341346), wk = 0.0029586 k( 98) = ( -0.2609981 0.6009617 0.7183459), wk = 0.0029586 k( 99) = ( -0.2672876 0.6154437 0.7025571), wk = 0.0029586 k( 100) = ( -0.2735771 0.6299256 0.6867683), wk = 0.0029586 k( 101) = ( -0.2735771 0.6299256 0.6867683), wk = 0.0029586 k( 102) = ( -0.2672149 0.6152762 0.6707970), wk = 0.0029586 k( 103) = ( -0.2608526 0.6006268 0.6548256), wk = 0.0029586 k( 104) = ( -0.2544904 0.5859773 0.6388543), wk = 0.0029586 k( 105) = ( -0.2481281 0.5713279 0.6228829), wk = 0.0029586 k( 106) = ( -0.2417658 0.5566785 0.6069115), wk = 0.0029586 k( 107) = ( -0.2354036 0.5420290 0.5909402), wk = 0.0029586 k( 108) = ( -0.2290413 0.5273796 0.5749688), wk = 0.0029586 k( 109) = ( -0.2226791 0.5127302 0.5589975), wk = 0.0029586 k( 110) = ( -0.2163168 0.4980807 0.5430261), wk = 0.0029586 k( 111) = ( -0.2099545 0.4834313 0.5270548), wk = 0.0029586 k( 112) = ( -0.2035923 0.4687819 0.5110834), wk = 0.0029586 k( 113) = ( -0.1972300 0.4541324 0.4951121), wk = 0.0029586 k( 114) = ( -0.1908678 0.4394830 0.4791407), wk = 0.0029586 k( 115) = ( -0.1845055 0.4248336 0.4631693), wk = 0.0029586 k( 116) = ( -0.1781433 0.4101841 0.4471980), wk = 0.0029586 k( 117) = ( -0.1717810 0.3955347 0.4312266), wk = 0.0029586 k( 118) = ( -0.1654187 0.3808852 0.4152553), wk = 0.0029586 k( 119) = ( -0.1590565 0.3662358 0.3992839), wk = 0.0029586 k( 120) = ( -0.1526942 0.3515864 0.3833126), wk = 0.0029586 k( 121) = ( -0.1463320 0.3369370 0.3673412), wk = 0.0029586 k( 122) = ( -0.1399697 0.3222875 0.3513698), wk = 0.0029586 k( 123) = ( -0.1336074 0.3076381 0.3353985), wk = 0.0029586 k( 124) = ( -0.1272452 0.2929887 0.3194271), wk = 0.0029586 k( 125) = ( -0.1208829 0.2783392 0.3034558), wk = 0.0029586 k( 126) = ( -0.1145207 0.2636898 0.2874844), wk = 0.0029586 k( 127) = ( -0.1081584 0.2490404 0.2715131), wk = 0.0029586 k( 128) = ( -0.1017961 0.2343909 0.2555417), wk = 0.0029586 k( 129) = ( -0.0954339 0.2197415 0.2395704), wk = 0.0029586 k( 130) = ( -0.0890716 0.2050921 0.2235990), wk = 0.0029586 k( 131) = ( -0.0827094 0.1904426 0.2076276), wk = 0.0029586 k( 132) = ( -0.0763471 0.1757932 0.1916563), wk = 0.0029586 k( 133) = ( -0.0699849 0.1611438 0.1756849), wk = 0.0029586 k( 134) = ( -0.0636226 0.1464943 0.1597136), wk = 0.0029586 k( 135) = ( -0.0572603 0.1318449 0.1437422), wk = 0.0029586 k( 136) = ( -0.0508981 0.1171955 0.1277708), wk = 0.0029586 k( 137) = ( -0.0445358 0.1025460 0.1117995), wk = 0.0029586 k( 138) = ( -0.0381736 0.0878966 0.0958281), wk = 0.0029586 k( 139) = ( -0.0318113 0.0732472 0.0798568), wk = 0.0029586 k( 140) = ( -0.0254490 0.0585977 0.0638854), wk = 0.0029586 k( 141) = ( -0.0190868 0.0439483 0.0479141), wk = 0.0029586 k( 142) = ( -0.0127245 0.0292989 0.0319427), wk = 0.0029586 k( 143) = ( -0.0063623 0.0146494 0.0159714), wk = 0.0029586 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 146) = ( 0.0208333 0.0090479 0.0000000), wk = 0.0029586 k( 147) = ( 0.0416667 0.0180959 0.0000000), wk = 0.0029586 k( 148) = ( 0.0625000 0.0271438 0.0000000), wk = 0.0029586 k( 149) = ( 0.0833333 0.0361917 0.0000000), wk = 0.0029586 k( 150) = ( 0.1041667 0.0452397 0.0000000), wk = 0.0029586 k( 151) = ( 0.1250000 0.0542876 0.0000000), wk = 0.0029586 k( 152) = ( 0.1458333 0.0633355 0.0000000), wk = 0.0029586 k( 153) = ( 0.1666667 0.0723835 0.0000000), wk = 0.0029586 k( 154) = ( 0.1875000 0.0814314 0.0000000), wk = 0.0029586 k( 155) = ( 0.2083333 0.0904793 0.0000000), wk = 0.0029586 k( 156) = ( 0.2291667 0.0995272 0.0000000), wk = 0.0029586 k( 157) = ( 0.2500000 0.1085752 0.0000000), wk = 0.0029586 k( 158) = ( 0.2708333 0.1176231 0.0000000), wk = 0.0029586 k( 159) = ( 0.2916667 0.1266710 0.0000000), wk = 0.0029586 k( 160) = ( 0.3125000 0.1357190 0.0000000), wk = 0.0029586 k( 161) = ( 0.3333333 0.1447669 0.0000000), wk = 0.0029586 k( 162) = ( 0.3541667 0.1538148 0.0000000), wk = 0.0029586 k( 163) = ( 0.3750000 0.1628628 0.0000000), wk = 0.0029586 k( 164) = ( 0.3958333 0.1719107 0.0000000), wk = 0.0029586 k( 165) = ( 0.4166667 0.1809586 0.0000000), wk = 0.0029586 k( 166) = ( 0.4375000 0.1900066 0.0000000), wk = 0.0029586 k( 167) = ( 0.4583333 0.1990545 0.0000000), wk = 0.0029586 k( 168) = ( 0.4791667 0.2081024 0.0000000), wk = 0.0029586 k( 169) = ( 0.5000000 0.2171503 0.0000000), wk = 0.0029586 k( 170) = ( 0.5000000 0.2171503 0.0000000), wk = 0.0029586 k( 171) = ( 0.4937105 0.2316323 0.0157888), wk = 0.0029586 k( 172) = ( 0.4874210 0.2461143 0.0315775), wk = 0.0029586 k( 173) = ( 0.4811314 0.2605962 0.0473663), wk = 0.0029586 k( 174) = ( 0.4748419 0.2750782 0.0631551), wk = 0.0029586 k( 175) = ( 0.4685524 0.2895601 0.0789438), wk = 0.0029586 k( 176) = ( 0.4622629 0.3040421 0.0947326), wk = 0.0029586 k( 177) = ( 0.4559733 0.3185241 0.1105214), wk = 0.0029586 k( 178) = ( 0.4496838 0.3330060 0.1263101), wk = 0.0029586 k( 179) = ( 0.4433943 0.3474880 0.1420989), wk = 0.0029586 k( 180) = ( 0.4371048 0.3619699 0.1578877), wk = 0.0029586 k( 181) = ( 0.4308152 0.3764519 0.1736764), wk = 0.0029586 k( 182) = ( 0.4245257 0.3909338 0.1894652), wk = 0.0029586 k( 183) = ( 0.4182362 0.4054158 0.2052540), wk = 0.0029586 k( 184) = ( 0.4119467 0.4198978 0.2210428), wk = 0.0029586 k( 185) = ( 0.4056571 0.4343797 0.2368315), wk = 0.0029586 k( 186) = ( 0.3993676 0.4488617 0.2526203), wk = 0.0029586 k( 187) = ( 0.3930781 0.4633436 0.2684091), wk = 0.0029586 k( 188) = ( 0.3867886 0.4778256 0.2841978), wk = 0.0029586 k( 189) = ( 0.3804990 0.4923075 0.2999866), wk = 0.0029586 k( 190) = ( 0.3742095 0.5067895 0.3157754), wk = 0.0029586 k( 191) = ( 0.3679200 0.5212714 0.3315641), wk = 0.0029586 k( 192) = ( 0.3616305 0.5357534 0.3473529), wk = 0.0029586 k( 193) = ( 0.3553409 0.5502354 0.3631417), wk = 0.0029586 k( 194) = ( 0.3490514 0.5647173 0.3789304), wk = 0.0029586 k( 195) = ( 0.3427619 0.5791993 0.3947192), wk = 0.0029586 k( 196) = ( 0.3364724 0.5936812 0.4105080), wk = 0.0029586 k( 197) = ( 0.3301829 0.6081632 0.4262967), wk = 0.0029586 k( 198) = ( 0.3238933 0.6226451 0.4420855), wk = 0.0029586 k( 199) = ( 0.3176038 0.6371271 0.4578743), wk = 0.0029586 k( 200) = ( 0.3113143 0.6516091 0.4736630), wk = 0.0029586 k( 201) = ( 0.3050248 0.6660910 0.4894518), wk = 0.0029586 k( 202) = ( 0.2987352 0.6805730 0.5052406), wk = 0.0029586 k( 203) = ( 0.2924457 0.6950549 0.5210293), wk = 0.0029586 k( 204) = ( 0.2861562 0.7095369 0.5368181), wk = 0.0029586 k( 205) = ( 0.2798667 0.7240188 0.5526069), wk = 0.0029586 k( 206) = ( 0.2735771 0.7385008 0.5683956), wk = 0.0029586 k( 207) = ( 0.2735771 0.7385008 0.5683956), wk = 0.0029586 k( 208) = ( 0.2525327 0.7343248 0.5729484), wk = 0.0029586 k( 209) = ( 0.2314884 0.7301489 0.5775012), wk = 0.0029586 k( 210) = ( 0.2104439 0.7259729 0.5820540), wk = 0.0029586 k( 211) = ( 0.1893996 0.7217969 0.5866068), wk = 0.0029586 k( 212) = ( 0.1683552 0.7176210 0.5911596), wk = 0.0029586 k( 213) = ( 0.1473108 0.7134450 0.5957124), wk = 0.0029586 k( 214) = ( 0.1262664 0.7092690 0.6002652), wk = 0.0029586 k( 215) = ( 0.1052220 0.7050930 0.6048180), wk = 0.0029586 k( 216) = ( 0.0841776 0.7009171 0.6093708), wk = 0.0029586 k( 217) = ( 0.0631332 0.6967411 0.6139236), wk = 0.0029586 k( 218) = ( 0.0420888 0.6925651 0.6184764), wk = 0.0029586 k( 219) = ( 0.0210444 0.6883892 0.6230292), wk = 0.0029586 k( 220) = ( 0.0000000 0.6842132 0.6275820), wk = 0.0029586 k( 221) = ( 0.0000000 0.6842132 0.6275820), wk = 0.0029586 k( 222) = ( 0.0064103 0.6694532 0.6436738), wk = 0.0029586 k( 223) = ( 0.0128205 0.6546933 0.6597657), wk = 0.0029586 k( 224) = ( 0.0192308 0.6399334 0.6758575), wk = 0.0029586 k( 225) = ( 0.0256410 0.6251734 0.6919494), wk = 0.0029586 k( 226) = ( 0.0320513 0.6104135 0.7080412), wk = 0.0029586 k( 227) = ( 0.0384615 0.5956535 0.7241331), wk = 0.0029586 k( 228) = ( 0.0448718 0.5808936 0.7402249), wk = 0.0029586 k( 229) = ( 0.0512821 0.5661336 0.7563167), wk = 0.0029586 k( 230) = ( 0.0576923 0.5513737 0.7724086), wk = 0.0029586 k( 231) = ( 0.0641026 0.5366137 0.7885004), wk = 0.0029586 k( 232) = ( 0.0705128 0.5218538 0.8045923), wk = 0.0029586 k( 233) = ( 0.0769231 0.5070938 0.8206841), wk = 0.0029586 k( 234) = ( 0.0833333 0.4923339 0.8367760), wk = 0.0029586 k( 235) = ( 0.0897436 0.4775739 0.8528678), wk = 0.0029586 k( 236) = ( 0.0961538 0.4628140 0.8689597), wk = 0.0029586 k( 237) = ( 0.1025641 0.4480540 0.8850515), wk = 0.0029586 k( 238) = ( 0.1089744 0.4332941 0.9011434), wk = 0.0029586 k( 239) = ( 0.1153846 0.4185341 0.9172352), wk = 0.0029586 k( 240) = ( 0.1217949 0.4037742 0.9333270), wk = 0.0029586 k( 241) = ( 0.1282051 0.3890142 0.9494189), wk = 0.0029586 k( 242) = ( 0.1346154 0.3742543 0.9655107), wk = 0.0029586 k( 243) = ( 0.1410256 0.3594943 0.9816026), wk = 0.0029586 k( 244) = ( 0.1474359 0.3447344 0.9976944), wk = 0.0029586 k( 245) = ( 0.1538461 0.3299744 1.0137863), wk = 0.0029586 k( 246) = ( 0.1602564 0.3152145 1.0298781), wk = 0.0029586 k( 247) = ( 0.1666667 0.3004545 1.0459700), wk = 0.0029586 k( 248) = ( 0.1730769 0.2856946 1.0620618), wk = 0.0029586 k( 249) = ( 0.1794872 0.2709346 1.0781537), wk = 0.0029586 k( 250) = ( 0.1858974 0.2561747 1.0942455), wk = 0.0029586 k( 251) = ( 0.1923077 0.2414147 1.1103373), wk = 0.0029586 k( 252) = ( 0.1987180 0.2266548 1.1264292), wk = 0.0029586 k( 253) = ( 0.2051282 0.2118948 1.1425211), wk = 0.0029586 k( 254) = ( 0.2115385 0.1971349 1.1586129), wk = 0.0029586 k( 255) = ( 0.2179487 0.1823749 1.1747047), wk = 0.0029586 k( 256) = ( 0.2243590 0.1676150 1.1907966), wk = 0.0029586 k( 257) = ( 0.2307692 0.1528550 1.2068884), wk = 0.0029586 k( 258) = ( 0.2371795 0.1380951 1.2229803), wk = 0.0029586 k( 259) = ( 0.2435897 0.1233351 1.2390721), wk = 0.0029586 k( 260) = ( 0.2500000 0.1085752 1.2551640), wk = 0.0029586 k( 261) = ( 0.2500000 0.1085752 1.2551640), wk = 0.0029586 k( 262) = ( 0.2692308 0.1169271 1.2460584), wk = 0.0029586 k( 263) = ( 0.2884615 0.1252790 1.2369528), wk = 0.0029586 k( 264) = ( 0.3076923 0.1336310 1.2278472), wk = 0.0029586 k( 265) = ( 0.3269231 0.1419829 1.2187416), wk = 0.0029586 k( 266) = ( 0.3461538 0.1503349 1.2096360), wk = 0.0029586 k( 267) = ( 0.3653846 0.1586868 1.2005304), wk = 0.0029586 k( 268) = ( 0.3846154 0.1670387 1.1914248), wk = 0.0029586 k( 269) = ( 0.4038462 0.1753907 1.1823192), wk = 0.0029586 k( 270) = ( 0.4230769 0.1837426 1.1732136), wk = 0.0029586 k( 271) = ( 0.4423077 0.1920945 1.1641080), wk = 0.0029586 k( 272) = ( 0.4615385 0.2004465 1.1550025), wk = 0.0029586 k( 273) = ( 0.4807692 0.2087984 1.1458969), wk = 0.0029586 k( 274) = ( 0.5000000 0.2171503 1.1367913), wk = 0.0029586 k( 275) = ( 0.5000000 0.2171503 1.1367913), wk = 0.0029586 k( 276) = ( 0.5000000 0.2171503 1.1140554), wk = 0.0029586 k( 277) = ( 0.5000000 0.2171503 1.0913196), wk = 0.0029586 k( 278) = ( 0.5000000 0.2171503 1.0685838), wk = 0.0029586 k( 279) = ( 0.5000000 0.2171503 1.0458480), wk = 0.0029586 k( 280) = ( 0.5000000 0.2171503 1.0231121), wk = 0.0029586 k( 281) = ( 0.5000000 0.2171503 1.0003763), wk = 0.0029586 k( 282) = ( 0.5000000 0.2171503 0.9776405), wk = 0.0029586 k( 283) = ( 0.5000000 0.2171503 0.9549047), wk = 0.0029586 k( 284) = ( 0.5000000 0.2171503 0.9321689), wk = 0.0029586 k( 285) = ( 0.5000000 0.2171503 0.9094330), wk = 0.0029586 k( 286) = ( 0.5000000 0.2171503 0.8866972), wk = 0.0029586 k( 287) = ( 0.5000000 0.2171503 0.8639614), wk = 0.0029586 k( 288) = ( 0.5000000 0.2171503 0.8412255), wk = 0.0029586 k( 289) = ( 0.5000000 0.2171503 0.8184897), wk = 0.0029586 k( 290) = ( 0.5000000 0.2171503 0.7957539), wk = 0.0029586 k( 291) = ( 0.5000000 0.2171503 0.7730181), wk = 0.0029586 k( 292) = ( 0.5000000 0.2171503 0.7502822), wk = 0.0029586 k( 293) = ( 0.5000000 0.2171503 0.7275464), wk = 0.0029586 k( 294) = ( 0.5000000 0.2171503 0.7048106), wk = 0.0029586 k( 295) = ( 0.5000000 0.2171503 0.6820748), wk = 0.0029586 k( 296) = ( 0.5000000 0.2171503 0.6593389), wk = 0.0029586 k( 297) = ( 0.5000000 0.2171503 0.6366031), wk = 0.0029586 k( 298) = ( 0.5000000 0.2171503 0.6138673), wk = 0.0029586 k( 299) = ( 0.5000000 0.2171503 0.5911315), wk = 0.0029586 k( 300) = ( 0.5000000 0.2171503 0.5683956), wk = 0.0029586 k( 301) = ( 0.5000000 0.2171503 0.5456598), wk = 0.0029586 k( 302) = ( 0.5000000 0.2171503 0.5229240), wk = 0.0029586 k( 303) = ( 0.5000000 0.2171503 0.5001882), wk = 0.0029586 k( 304) = ( 0.5000000 0.2171503 0.4774523), wk = 0.0029586 k( 305) = ( 0.5000000 0.2171503 0.4547165), wk = 0.0029586 k( 306) = ( 0.5000000 0.2171503 0.4319807), wk = 0.0029586 k( 307) = ( 0.5000000 0.2171503 0.4092449), wk = 0.0029586 k( 308) = ( 0.5000000 0.2171503 0.3865090), wk = 0.0029586 k( 309) = ( 0.5000000 0.2171503 0.3637732), wk = 0.0029586 k( 310) = ( 0.5000000 0.2171503 0.3410374), wk = 0.0029586 k( 311) = ( 0.5000000 0.2171503 0.3183015), wk = 0.0029586 k( 312) = ( 0.5000000 0.2171503 0.2955657), wk = 0.0029586 k( 313) = ( 0.5000000 0.2171503 0.2728299), wk = 0.0029586 k( 314) = ( 0.5000000 0.2171503 0.2500941), wk = 0.0029586 k( 315) = ( 0.5000000 0.2171503 0.2273583), wk = 0.0029586 k( 316) = ( 0.5000000 0.2171503 0.2046224), wk = 0.0029586 k( 317) = ( 0.5000000 0.2171503 0.1818866), wk = 0.0029586 k( 318) = ( 0.5000000 0.2171503 0.1591508), wk = 0.0029586 k( 319) = ( 0.5000000 0.2171503 0.1364150), wk = 0.0029586 k( 320) = ( 0.5000000 0.2171503 0.1136791), wk = 0.0029586 k( 321) = ( 0.5000000 0.2171503 0.0909433), wk = 0.0029586 k( 322) = ( 0.5000000 0.2171503 0.0682075), wk = 0.0029586 k( 323) = ( 0.5000000 0.2171503 0.0454717), wk = 0.0029586 k( 324) = ( 0.5000000 0.2171503 0.0227358), wk = 0.0029586 k( 325) = ( 0.5000000 0.2171503 0.0000000), wk = 0.0029586 k( 326) = ( 0.0000000 0.0000000 1.2551640), wk = 0.0029586 k( 327) = ( 0.0208333 0.0090479 1.2551640), wk = 0.0029586 k( 328) = ( 0.0416667 0.0180959 1.2551640), wk = 0.0029586 k( 329) = ( 0.0625000 0.0271438 1.2551640), wk = 0.0029586 k( 330) = ( 0.0833333 0.0361917 1.2551640), wk = 0.0029586 k( 331) = ( 0.1041667 0.0452397 1.2551640), wk = 0.0029586 k( 332) = ( 0.1250000 0.0542876 1.2551640), wk = 0.0029586 k( 333) = ( 0.1458333 0.0633355 1.2551640), wk = 0.0029586 k( 334) = ( 0.1666667 0.0723835 1.2551640), wk = 0.0029586 k( 335) = ( 0.1875000 0.0814314 1.2551640), wk = 0.0029586 k( 336) = ( 0.2083333 0.0904793 1.2551640), wk = 0.0029586 k( 337) = ( 0.2291667 0.0995272 1.2551640), wk = 0.0029586 k( 338) = ( 0.2500000 0.1085752 1.2551640), wk = 0.0029586 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 2) = ( 0.0000000 0.0000000 0.0090909), wk = 0.0029586 k( 3) = ( 0.0000000 0.0000000 0.0181818), wk = 0.0029586 k( 4) = ( 0.0000000 0.0000000 0.0272727), wk = 0.0029586 k( 5) = ( 0.0000000 0.0000000 0.0363636), wk = 0.0029586 k( 6) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0029586 k( 7) = ( 0.0000000 0.0000000 0.0545455), wk = 0.0029586 k( 8) = ( 0.0000000 0.0000000 0.0636364), wk = 0.0029586 k( 9) = ( 0.0000000 0.0000000 0.0727273), wk = 0.0029586 k( 10) = ( 0.0000000 0.0000000 0.0818182), wk = 0.0029586 k( 11) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0029586 k( 12) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0029586 k( 13) = ( 0.0000000 0.0000000 0.1090909), wk = 0.0029586 k( 14) = ( 0.0000000 0.0000000 0.1181818), wk = 0.0029586 k( 15) = ( 0.0000000 0.0000000 0.1272727), wk = 0.0029586 k( 16) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0029586 k( 17) = ( 0.0000000 0.0000000 0.1454545), wk = 0.0029586 k( 18) = ( 0.0000000 0.0000000 0.1545455), wk = 0.0029586 k( 19) = ( 0.0000000 0.0000000 0.1636364), wk = 0.0029586 k( 20) = ( 0.0000000 0.0000000 0.1727273), wk = 0.0029586 k( 21) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0029586 k( 22) = ( 0.0000000 0.0000000 0.1909091), wk = 0.0029586 k( 23) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0029586 k( 24) = ( 0.0000000 0.0000000 0.2090909), wk = 0.0029586 k( 25) = ( 0.0000000 0.0000000 0.2181818), wk = 0.0029586 k( 26) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0029586 k( 27) = ( 0.0000000 0.0000000 0.2363636), wk = 0.0029586 k( 28) = ( 0.0000000 0.0000000 0.2454545), wk = 0.0029586 k( 29) = ( 0.0000000 0.0000000 0.2545455), wk = 0.0029586 k( 30) = ( 0.0000000 0.0000000 0.2636364), wk = 0.0029586 k( 31) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0029586 k( 32) = ( 0.0000000 0.0000000 0.2818182), wk = 0.0029586 k( 33) = ( 0.0000000 0.0000000 0.2909091), wk = 0.0029586 k( 34) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0029586 k( 35) = ( 0.0000000 0.0000000 0.3090909), wk = 0.0029586 k( 36) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0029586 k( 37) = ( 0.0000000 0.0000000 0.3272727), wk = 0.0029586 k( 38) = ( 0.0000000 0.0000000 0.3363636), wk = 0.0029586 k( 39) = ( 0.0000000 0.0000000 0.3454546), wk = 0.0029586 k( 40) = ( 0.0000000 0.0000000 0.3545454), wk = 0.0029586 k( 41) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0029586 k( 42) = ( 0.0000000 0.0000000 0.3727273), wk = 0.0029586 k( 43) = ( 0.0000000 0.0000000 0.3818182), wk = 0.0029586 k( 44) = ( 0.0000000 0.0000000 0.3909091), wk = 0.0029586 k( 45) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0029586 k( 46) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0029586 k( 47) = ( 0.0000000 0.0000000 0.4181818), wk = 0.0029586 k( 48) = ( 0.0000000 0.0000000 0.4272727), wk = 0.0029586 k( 49) = ( 0.0000000 0.0000000 0.4363636), wk = 0.0029586 k( 50) = ( 0.0000000 0.0000000 0.4454545), wk = 0.0029586 k( 51) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0029586 k( 52) = ( 0.0000000 0.0000000 0.4636364), wk = 0.0029586 k( 53) = ( 0.0000000 0.0000000 0.4727273), wk = 0.0029586 k( 54) = ( 0.0000000 0.0000000 0.4818182), wk = 0.0029586 k( 55) = ( 0.0000000 0.0000000 0.4909091), wk = 0.0029586 k( 56) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029586 k( 57) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029586 k( 58) = ( -0.0078590 0.0078590 0.5000000), wk = 0.0029586 k( 59) = ( -0.0157181 0.0157181 0.5000000), wk = 0.0029586 k( 60) = ( -0.0235771 0.0235771 0.5000000), wk = 0.0029586 k( 61) = ( -0.0314362 0.0314362 0.5000000), wk = 0.0029586 k( 62) = ( -0.0392952 0.0392952 0.5000000), wk = 0.0029586 k( 63) = ( -0.0471543 0.0471543 0.5000000), wk = 0.0029586 k( 64) = ( -0.0471543 0.0471543 0.5000000), wk = 0.0029586 k( 65) = ( -0.0534438 0.0534438 0.4937105), wk = 0.0029586 k( 66) = ( -0.0597333 0.0597333 0.4874209), wk = 0.0029586 k( 67) = ( -0.0660228 0.0660228 0.4811314), wk = 0.0029586 k( 68) = ( -0.0723124 0.0723124 0.4748419), wk = 0.0029586 k( 69) = ( -0.0786019 0.0786019 0.4685524), wk = 0.0029586 k( 70) = ( -0.0848914 0.0848914 0.4622629), wk = 0.0029586 k( 71) = ( -0.0911809 0.0911809 0.4559733), wk = 0.0029586 k( 72) = ( -0.0974705 0.0974705 0.4496838), wk = 0.0029586 k( 73) = ( -0.1037600 0.1037600 0.4433943), wk = 0.0029586 k( 74) = ( -0.1100495 0.1100495 0.4371048), wk = 0.0029586 k( 75) = ( -0.1163390 0.1163390 0.4308152), wk = 0.0029586 k( 76) = ( -0.1226286 0.1226286 0.4245257), wk = 0.0029586 k( 77) = ( -0.1289181 0.1289181 0.4182362), wk = 0.0029586 k( 78) = ( -0.1352076 0.1352076 0.4119467), wk = 0.0029586 k( 79) = ( -0.1414971 0.1414971 0.4056571), wk = 0.0029586 k( 80) = ( -0.1477867 0.1477867 0.3993676), wk = 0.0029586 k( 81) = ( -0.1540762 0.1540762 0.3930781), wk = 0.0029586 k( 82) = ( -0.1603657 0.1603657 0.3867886), wk = 0.0029586 k( 83) = ( -0.1666552 0.1666552 0.3804990), wk = 0.0029586 k( 84) = ( -0.1729448 0.1729448 0.3742095), wk = 0.0029586 k( 85) = ( -0.1792343 0.1792343 0.3679200), wk = 0.0029586 k( 86) = ( -0.1855238 0.1855238 0.3616305), wk = 0.0029586 k( 87) = ( -0.1918133 0.1918133 0.3553409), wk = 0.0029586 k( 88) = ( -0.1981028 0.1981028 0.3490514), wk = 0.0029586 k( 89) = ( -0.2043924 0.2043924 0.3427619), wk = 0.0029586 k( 90) = ( -0.2106819 0.2106819 0.3364724), wk = 0.0029586 k( 91) = ( -0.2169714 0.2169714 0.3301829), wk = 0.0029586 k( 92) = ( -0.2232610 0.2232609 0.3238933), wk = 0.0029586 k( 93) = ( -0.2295505 0.2295505 0.3176038), wk = 0.0029586 k( 94) = ( -0.2358400 0.2358400 0.3113143), wk = 0.0029586 k( 95) = ( -0.2421295 0.2421295 0.3050248), wk = 0.0029586 k( 96) = ( -0.2484190 0.2484190 0.2987352), wk = 0.0029586 k( 97) = ( -0.2547086 0.2547086 0.2924457), wk = 0.0029586 k( 98) = ( -0.2609981 0.2609981 0.2861562), wk = 0.0029586 k( 99) = ( -0.2672876 0.2672876 0.2798667), wk = 0.0029586 k( 100) = ( -0.2735771 0.2735771 0.2735771), wk = 0.0029586 k( 101) = ( -0.2735771 0.2735771 0.2735771), wk = 0.0029586 k( 102) = ( -0.2672149 0.2672149 0.2672149), wk = 0.0029586 k( 103) = ( -0.2608526 0.2608526 0.2608526), wk = 0.0029586 k( 104) = ( -0.2544904 0.2544904 0.2544904), wk = 0.0029586 k( 105) = ( -0.2481281 0.2481281 0.2481281), wk = 0.0029586 k( 106) = ( -0.2417658 0.2417658 0.2417658), wk = 0.0029586 k( 107) = ( -0.2354036 0.2354036 0.2354036), wk = 0.0029586 k( 108) = ( -0.2290413 0.2290413 0.2290413), wk = 0.0029586 k( 109) = ( -0.2226791 0.2226791 0.2226791), wk = 0.0029586 k( 110) = ( -0.2163168 0.2163168 0.2163168), wk = 0.0029586 k( 111) = ( -0.2099545 0.2099545 0.2099545), wk = 0.0029586 k( 112) = ( -0.2035923 0.2035923 0.2035923), wk = 0.0029586 k( 113) = ( -0.1972300 0.1972300 0.1972300), wk = 0.0029586 k( 114) = ( -0.1908678 0.1908678 0.1908678), wk = 0.0029586 k( 115) = ( -0.1845055 0.1845055 0.1845055), wk = 0.0029586 k( 116) = ( -0.1781433 0.1781433 0.1781432), wk = 0.0029586 k( 117) = ( -0.1717810 0.1717810 0.1717810), wk = 0.0029586 k( 118) = ( -0.1654187 0.1654187 0.1654187), wk = 0.0029586 k( 119) = ( -0.1590565 0.1590565 0.1590565), wk = 0.0029586 k( 120) = ( -0.1526942 0.1526942 0.1526942), wk = 0.0029586 k( 121) = ( -0.1463320 0.1463320 0.1463320), wk = 0.0029586 k( 122) = ( -0.1399697 0.1399697 0.1399697), wk = 0.0029586 k( 123) = ( -0.1336074 0.1336074 0.1336074), wk = 0.0029586 k( 124) = ( -0.1272452 0.1272452 0.1272452), wk = 0.0029586 k( 125) = ( -0.1208829 0.1208829 0.1208829), wk = 0.0029586 k( 126) = ( -0.1145207 0.1145207 0.1145207), wk = 0.0029586 k( 127) = ( -0.1081584 0.1081584 0.1081584), wk = 0.0029586 k( 128) = ( -0.1017961 0.1017961 0.1017961), wk = 0.0029586 k( 129) = ( -0.0954339 0.0954339 0.0954339), wk = 0.0029586 k( 130) = ( -0.0890716 0.0890716 0.0890716), wk = 0.0029586 k( 131) = ( -0.0827094 0.0827094 0.0827094), wk = 0.0029586 k( 132) = ( -0.0763471 0.0763471 0.0763471), wk = 0.0029586 k( 133) = ( -0.0699849 0.0699849 0.0699848), wk = 0.0029586 k( 134) = ( -0.0636226 0.0636226 0.0636226), wk = 0.0029586 k( 135) = ( -0.0572603 0.0572603 0.0572603), wk = 0.0029586 k( 136) = ( -0.0508981 0.0508981 0.0508981), wk = 0.0029586 k( 137) = ( -0.0445358 0.0445358 0.0445358), wk = 0.0029586 k( 138) = ( -0.0381736 0.0381736 0.0381735), wk = 0.0029586 k( 139) = ( -0.0318113 0.0318113 0.0318113), wk = 0.0029586 k( 140) = ( -0.0254490 0.0254490 0.0254490), wk = 0.0029586 k( 141) = ( -0.0190868 0.0190868 0.0190868), wk = 0.0029586 k( 142) = ( -0.0127245 0.0127245 0.0127245), wk = 0.0029586 k( 143) = ( -0.0063623 0.0063623 0.0063623), wk = 0.0029586 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 146) = ( 0.0208333 0.0208333 -0.0208333), wk = 0.0029586 k( 147) = ( 0.0416667 0.0416667 -0.0416667), wk = 0.0029586 k( 148) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0029586 k( 149) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0029586 k( 150) = ( 0.1041667 0.1041667 -0.1041667), wk = 0.0029586 k( 151) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0029586 k( 152) = ( 0.1458333 0.1458333 -0.1458333), wk = 0.0029586 k( 153) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0029586 k( 154) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0029586 k( 155) = ( 0.2083333 0.2083333 -0.2083333), wk = 0.0029586 k( 156) = ( 0.2291667 0.2291667 -0.2291667), wk = 0.0029586 k( 157) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0029586 k( 158) = ( 0.2708333 0.2708333 -0.2708333), wk = 0.0029586 k( 159) = ( 0.2916667 0.2916667 -0.2916667), wk = 0.0029586 k( 160) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0029586 k( 161) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0029586 k( 162) = ( 0.3541667 0.3541667 -0.3541667), wk = 0.0029586 k( 163) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0029586 k( 164) = ( 0.3958333 0.3958333 -0.3958333), wk = 0.0029586 k( 165) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0029586 k( 166) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0029586 k( 167) = ( 0.4583333 0.4583333 -0.4583333), wk = 0.0029586 k( 168) = ( 0.4791667 0.4791667 -0.4791667), wk = 0.0029586 k( 169) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029586 k( 170) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029586 k( 171) = ( 0.4937105 0.5062895 -0.4937105), wk = 0.0029586 k( 172) = ( 0.4874210 0.5125791 -0.4874209), wk = 0.0029586 k( 173) = ( 0.4811314 0.5188686 -0.4811314), wk = 0.0029586 k( 174) = ( 0.4748419 0.5251581 -0.4748419), wk = 0.0029586 k( 175) = ( 0.4685524 0.5314476 -0.4685524), wk = 0.0029586 k( 176) = ( 0.4622629 0.5377371 -0.4622629), wk = 0.0029586 k( 177) = ( 0.4559733 0.5440267 -0.4559733), wk = 0.0029586 k( 178) = ( 0.4496838 0.5503162 -0.4496838), wk = 0.0029586 k( 179) = ( 0.4433943 0.5566057 -0.4433943), wk = 0.0029586 k( 180) = ( 0.4371048 0.5628952 -0.4371048), wk = 0.0029586 k( 181) = ( 0.4308152 0.5691848 -0.4308152), wk = 0.0029586 k( 182) = ( 0.4245257 0.5754743 -0.4245257), wk = 0.0029586 k( 183) = ( 0.4182362 0.5817638 -0.4182362), wk = 0.0029586 k( 184) = ( 0.4119467 0.5880533 -0.4119467), wk = 0.0029586 k( 185) = ( 0.4056571 0.5943429 -0.4056571), wk = 0.0029586 k( 186) = ( 0.3993676 0.6006324 -0.3993676), wk = 0.0029586 k( 187) = ( 0.3930781 0.6069219 -0.3930781), wk = 0.0029586 k( 188) = ( 0.3867886 0.6132114 -0.3867886), wk = 0.0029586 k( 189) = ( 0.3804990 0.6195010 -0.3804990), wk = 0.0029586 k( 190) = ( 0.3742095 0.6257905 -0.3742095), wk = 0.0029586 k( 191) = ( 0.3679200 0.6320800 -0.3679200), wk = 0.0029586 k( 192) = ( 0.3616305 0.6383695 -0.3616305), wk = 0.0029586 k( 193) = ( 0.3553409 0.6446591 -0.3553409), wk = 0.0029586 k( 194) = ( 0.3490514 0.6509486 -0.3490514), wk = 0.0029586 k( 195) = ( 0.3427619 0.6572381 -0.3427619), wk = 0.0029586 k( 196) = ( 0.3364724 0.6635276 -0.3364724), wk = 0.0029586 k( 197) = ( 0.3301829 0.6698171 -0.3301828), wk = 0.0029586 k( 198) = ( 0.3238933 0.6761067 -0.3238933), wk = 0.0029586 k( 199) = ( 0.3176038 0.6823962 -0.3176038), wk = 0.0029586 k( 200) = ( 0.3113143 0.6886857 -0.3113143), wk = 0.0029586 k( 201) = ( 0.3050248 0.6949752 -0.3050248), wk = 0.0029586 k( 202) = ( 0.2987352 0.7012648 -0.2987352), wk = 0.0029586 k( 203) = ( 0.2924457 0.7075543 -0.2924457), wk = 0.0029586 k( 204) = ( 0.2861562 0.7138438 -0.2861562), wk = 0.0029586 k( 205) = ( 0.2798667 0.7201333 -0.2798667), wk = 0.0029586 k( 206) = ( 0.2735771 0.7264229 -0.2735771), wk = 0.0029586 k( 207) = ( 0.2735771 0.7264229 -0.2735771), wk = 0.0029586 k( 208) = ( 0.2525327 0.7090057 -0.2525327), wk = 0.0029586 k( 209) = ( 0.2314884 0.6915886 -0.2314883), wk = 0.0029586 k( 210) = ( 0.2104439 0.6741714 -0.2104439), wk = 0.0029586 k( 211) = ( 0.1893996 0.6567543 -0.1893996), wk = 0.0029586 k( 212) = ( 0.1683552 0.6393372 -0.1683552), wk = 0.0029586 k( 213) = ( 0.1473108 0.6219200 -0.1473108), wk = 0.0029586 k( 214) = ( 0.1262664 0.6045029 -0.1262664), wk = 0.0029586 k( 215) = ( 0.1052220 0.5870857 -0.1052220), wk = 0.0029586 k( 216) = ( 0.0841776 0.5696686 -0.0841776), wk = 0.0029586 k( 217) = ( 0.0631332 0.5522514 -0.0631332), wk = 0.0029586 k( 218) = ( 0.0420888 0.5348343 -0.0420888), wk = 0.0029586 k( 219) = ( 0.0210444 0.5174171 -0.0210444), wk = 0.0029586 k( 220) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029586 k( 221) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029586 k( 222) = ( 0.0064103 0.4935897 0.0064103), wk = 0.0029586 k( 223) = ( 0.0128205 0.4871795 0.0128205), wk = 0.0029586 k( 224) = ( 0.0192308 0.4807692 0.0192308), wk = 0.0029586 k( 225) = ( 0.0256410 0.4743590 0.0256410), wk = 0.0029586 k( 226) = ( 0.0320513 0.4679487 0.0320513), wk = 0.0029586 k( 227) = ( 0.0384615 0.4615385 0.0384615), wk = 0.0029586 k( 228) = ( 0.0448718 0.4551282 0.0448718), wk = 0.0029586 k( 229) = ( 0.0512821 0.4487179 0.0512821), wk = 0.0029586 k( 230) = ( 0.0576923 0.4423077 0.0576923), wk = 0.0029586 k( 231) = ( 0.0641026 0.4358974 0.0641026), wk = 0.0029586 k( 232) = ( 0.0705128 0.4294872 0.0705128), wk = 0.0029586 k( 233) = ( 0.0769231 0.4230769 0.0769231), wk = 0.0029586 k( 234) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0029586 k( 235) = ( 0.0897436 0.4102564 0.0897436), wk = 0.0029586 k( 236) = ( 0.0961538 0.4038462 0.0961539), wk = 0.0029586 k( 237) = ( 0.1025641 0.3974359 0.1025641), wk = 0.0029586 k( 238) = ( 0.1089744 0.3910256 0.1089744), wk = 0.0029586 k( 239) = ( 0.1153846 0.3846154 0.1153846), wk = 0.0029586 k( 240) = ( 0.1217949 0.3782051 0.1217949), wk = 0.0029586 k( 241) = ( 0.1282051 0.3717949 0.1282051), wk = 0.0029586 k( 242) = ( 0.1346154 0.3653846 0.1346154), wk = 0.0029586 k( 243) = ( 0.1410256 0.3589744 0.1410256), wk = 0.0029586 k( 244) = ( 0.1474359 0.3525641 0.1474359), wk = 0.0029586 k( 245) = ( 0.1538461 0.3461538 0.1538462), wk = 0.0029586 k( 246) = ( 0.1602564 0.3397436 0.1602564), wk = 0.0029586 k( 247) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0029586 k( 248) = ( 0.1730769 0.3269231 0.1730769), wk = 0.0029586 k( 249) = ( 0.1794872 0.3205128 0.1794872), wk = 0.0029586 k( 250) = ( 0.1858974 0.3141026 0.1858974), wk = 0.0029586 k( 251) = ( 0.1923077 0.3076923 0.1923077), wk = 0.0029586 k( 252) = ( 0.1987180 0.3012820 0.1987180), wk = 0.0029586 k( 253) = ( 0.2051282 0.2948718 0.2051282), wk = 0.0029586 k( 254) = ( 0.2115385 0.2884615 0.2115385), wk = 0.0029586 k( 255) = ( 0.2179487 0.2820513 0.2179487), wk = 0.0029586 k( 256) = ( 0.2243590 0.2756410 0.2243590), wk = 0.0029586 k( 257) = ( 0.2307692 0.2692308 0.2307692), wk = 0.0029586 k( 258) = ( 0.2371795 0.2628205 0.2371795), wk = 0.0029586 k( 259) = ( 0.2435897 0.2564103 0.2435897), wk = 0.0029586 k( 260) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029586 k( 261) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029586 k( 262) = ( 0.2692308 0.2692308 0.2271420), wk = 0.0029586 k( 263) = ( 0.2884615 0.2884615 0.2042840), wk = 0.0029586 k( 264) = ( 0.3076923 0.3076923 0.1814259), wk = 0.0029586 k( 265) = ( 0.3269231 0.3269231 0.1585679), wk = 0.0029586 k( 266) = ( 0.3461538 0.3461538 0.1357099), wk = 0.0029586 k( 267) = ( 0.3653846 0.3653846 0.1128519), wk = 0.0029586 k( 268) = ( 0.3846154 0.3846154 0.0899939), wk = 0.0029586 k( 269) = ( 0.4038462 0.4038461 0.0671358), wk = 0.0029586 k( 270) = ( 0.4230769 0.4230769 0.0442778), wk = 0.0029586 k( 271) = ( 0.4423077 0.4423077 0.0214198), wk = 0.0029586 k( 272) = ( 0.4615385 0.4615385 -0.0014382), wk = 0.0029586 k( 273) = ( 0.4807692 0.4807692 -0.0242962), wk = 0.0029586 k( 274) = ( 0.5000000 0.5000000 -0.0471543), wk = 0.0029586 k( 275) = ( 0.5000000 0.5000000 -0.0471543), wk = 0.0029586 k( 276) = ( 0.5000000 0.5000000 -0.0562112), wk = 0.0029586 k( 277) = ( 0.5000000 0.5000000 -0.0652681), wk = 0.0029586 k( 278) = ( 0.5000000 0.5000000 -0.0743250), wk = 0.0029586 k( 279) = ( 0.5000000 0.5000000 -0.0833819), wk = 0.0029586 k( 280) = ( 0.5000000 0.5000000 -0.0924388), wk = 0.0029586 k( 281) = ( 0.5000000 0.5000000 -0.1014958), wk = 0.0029586 k( 282) = ( 0.5000000 0.5000000 -0.1105527), wk = 0.0029586 k( 283) = ( 0.5000000 0.5000000 -0.1196096), wk = 0.0029586 k( 284) = ( 0.5000000 0.5000000 -0.1286665), wk = 0.0029586 k( 285) = ( 0.5000000 0.5000000 -0.1377234), wk = 0.0029586 k( 286) = ( 0.5000000 0.5000000 -0.1467803), wk = 0.0029586 k( 287) = ( 0.5000000 0.5000000 -0.1558372), wk = 0.0029586 k( 288) = ( 0.5000000 0.5000000 -0.1648942), wk = 0.0029586 k( 289) = ( 0.5000000 0.5000000 -0.1739511), wk = 0.0029586 k( 290) = ( 0.5000000 0.5000000 -0.1830080), wk = 0.0029586 k( 291) = ( 0.5000000 0.5000000 -0.1920649), wk = 0.0029586 k( 292) = ( 0.5000000 0.5000000 -0.2011218), wk = 0.0029586 k( 293) = ( 0.5000000 0.5000000 -0.2101787), wk = 0.0029586 k( 294) = ( 0.5000000 0.5000000 -0.2192356), wk = 0.0029586 k( 295) = ( 0.5000000 0.5000000 -0.2282926), wk = 0.0029586 k( 296) = ( 0.5000000 0.5000000 -0.2373495), wk = 0.0029586 k( 297) = ( 0.5000000 0.5000000 -0.2464064), wk = 0.0029586 k( 298) = ( 0.5000000 0.5000000 -0.2554633), wk = 0.0029586 k( 299) = ( 0.5000000 0.5000000 -0.2645202), wk = 0.0029586 k( 300) = ( 0.5000000 0.5000000 -0.2735771), wk = 0.0029586 k( 301) = ( 0.5000000 0.5000000 -0.2826340), wk = 0.0029586 k( 302) = ( 0.5000000 0.5000000 -0.2916910), wk = 0.0029586 k( 303) = ( 0.5000000 0.5000000 -0.3007479), wk = 0.0029586 k( 304) = ( 0.5000000 0.5000000 -0.3098048), wk = 0.0029586 k( 305) = ( 0.5000000 0.5000000 -0.3188617), wk = 0.0029586 k( 306) = ( 0.5000000 0.5000000 -0.3279186), wk = 0.0029586 k( 307) = ( 0.5000000 0.5000000 -0.3369755), wk = 0.0029586 k( 308) = ( 0.5000000 0.5000000 -0.3460324), wk = 0.0029586 k( 309) = ( 0.5000000 0.5000000 -0.3550894), wk = 0.0029586 k( 310) = ( 0.5000000 0.5000000 -0.3641463), wk = 0.0029586 k( 311) = ( 0.5000000 0.5000000 -0.3732032), wk = 0.0029586 k( 312) = ( 0.5000000 0.5000000 -0.3822601), wk = 0.0029586 k( 313) = ( 0.5000000 0.5000000 -0.3913170), wk = 0.0029586 k( 314) = ( 0.5000000 0.5000000 -0.4003739), wk = 0.0029586 k( 315) = ( 0.5000000 0.5000000 -0.4094308), wk = 0.0029586 k( 316) = ( 0.5000000 0.5000000 -0.4184878), wk = 0.0029586 k( 317) = ( 0.5000000 0.5000000 -0.4275447), wk = 0.0029586 k( 318) = ( 0.5000000 0.5000000 -0.4366016), wk = 0.0029586 k( 319) = ( 0.5000000 0.5000000 -0.4456585), wk = 0.0029586 k( 320) = ( 0.5000000 0.5000000 -0.4547154), wk = 0.0029586 k( 321) = ( 0.5000000 0.5000000 -0.4637723), wk = 0.0029586 k( 322) = ( 0.5000000 0.5000000 -0.4728293), wk = 0.0029586 k( 323) = ( 0.5000000 0.5000000 -0.4818862), wk = 0.0029586 k( 324) = ( 0.5000000 0.5000000 -0.4909431), wk = 0.0029586 k( 325) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029586 k( 326) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029586 k( 327) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0029586 k( 328) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0029586 k( 329) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0029586 k( 330) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0029586 k( 331) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0029586 k( 332) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0029586 k( 333) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0029586 k( 334) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029586 k( 335) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0029586 k( 336) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0029586 k( 337) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0029586 k( 338) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029586 Dense grid: 56361 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 31169 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 230, 44) NL pseudopotentials 0.36 Mb ( 115, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1566) G-vector shells 0.01 Mb ( 731) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 230, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 204, 2, 44) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CaSi2.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.7 secs Computing kpt #: 2 total cpu time spent up to now is 7.2 secs Computing kpt #: 3 total cpu time spent up to now is 8.5 secs Computing kpt #: 4 total cpu time spent up to now is 9.6 secs Computing kpt #: 5 total cpu time spent up to now is 10.6 secs Computing kpt #: 6 total cpu time spent up to now is 11.5 secs Computing kpt #: 7 total cpu time spent up to now is 12.5 secs Computing kpt #: 8 total cpu time spent up to now is 13.4 secs Computing kpt #: 9 total cpu time spent up to now is 14.2 secs Computing kpt #: 10 total cpu time spent up to now is 15.1 secs Computing kpt #: 11 total cpu time spent up to now is 16.0 secs Computing kpt #: 12 total cpu time spent up to now is 16.8 secs Computing kpt #: 13 total cpu time spent up to now is 17.7 secs Computing kpt #: 14 total cpu time spent up to now is 18.6 secs Computing kpt #: 15 total cpu time spent up to now is 19.5 secs Computing kpt #: 16 total cpu time spent up to now is 20.4 secs Computing kpt #: 17 total cpu time spent up to now is 21.4 secs Computing kpt #: 18 total cpu time spent up to now is 22.4 secs Computing kpt #: 19 total cpu time spent up to now is 23.4 secs Computing kpt #: 20 total cpu time spent up to now is 24.4 secs Computing kpt #: 21 total cpu time spent up to now is 25.3 secs Computing kpt #: 22 total cpu time spent up to now is 26.3 secs Computing kpt #: 23 total cpu time spent up to now is 27.3 secs Computing kpt #: 24 total cpu time spent up to now is 28.3 secs Computing kpt #: 25 total cpu time spent up to now is 29.2 secs Computing kpt #: 26 total cpu time spent up to now is 30.1 secs Computing kpt #: 27 total cpu time spent up to now is 31.1 secs Computing kpt #: 28 total cpu time spent up to now is 32.0 secs Computing kpt #: 29 total cpu time spent up to now is 32.9 secs Computing kpt #: 30 total cpu time spent up to now is 33.9 secs Computing kpt #: 31 total cpu time spent up to now is 34.8 secs Computing kpt #: 32 total cpu time spent up to now is 35.7 secs Computing kpt #: 33 total cpu time spent up to now is 36.6 secs Computing kpt #: 34 total cpu time spent up to now is 37.7 secs Computing kpt #: 35 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 39.5 secs Computing kpt #: 36 total cpu time spent up to now is 40.6 secs Computing kpt #: 37 total cpu time spent up to now is 41.5 secs Computing kpt #: 38 total cpu time spent up to now is 42.4 secs Computing kpt #: 39 total cpu time spent up to now is 43.3 secs Computing kpt #: 40 total cpu time spent up to now is 44.1 secs Computing kpt #: 41 total cpu time spent up to now is 45.0 secs Computing kpt #: 42 total cpu time spent up to now is 45.9 secs Computing kpt #: 43 total cpu time spent up to now is 46.7 secs Computing kpt #: 44 total cpu time spent up to now is 47.5 secs Computing kpt #: 45 total cpu time spent up to now is 48.3 secs Computing kpt #: 46 total cpu time spent up to now is 49.1 secs Computing kpt #: 47 total cpu time spent up to now is 49.9 secs Computing kpt #: 48 total cpu time spent up to now is 50.8 secs Computing kpt #: 49 total cpu time spent up to now is 51.6 secs Computing kpt #: 50 total cpu time spent up to now is 52.4 secs Computing kpt #: 51 total cpu time spent up to now is 53.3 secs Computing kpt #: 52 total cpu time spent up to now is 54.2 secs Computing kpt #: 53 total cpu time spent up to now is 55.0 secs Computing kpt #: 54 total cpu time spent up to now is 55.8 secs Computing kpt #: 55 total cpu time spent up to now is 56.6 secs Computing kpt #: 56 total cpu time spent up to now is 57.4 secs Computing kpt #: 57 total cpu time spent up to now is 58.2 secs Computing kpt #: 58 total cpu time spent up to now is 59.0 secs Computing kpt #: 59 total cpu time spent up to now is 59.7 secs Computing kpt #: 60 total cpu time spent up to now is 60.5 secs Computing kpt #: 61 total cpu time spent up to now is 61.3 secs Computing kpt #: 62 total cpu time spent up to now is 62.1 secs Computing kpt #: 63 total cpu time spent up to now is 62.9 secs Computing kpt #: 64 total cpu time spent up to now is 63.7 secs Computing kpt #: 65 total cpu time spent up to now is 64.5 secs Computing kpt #: 66 total cpu time spent up to now is 65.4 secs Computing kpt #: 67 total cpu time spent up to now is 66.2 secs Computing kpt #: 68 total cpu time spent up to now is 67.1 secs Computing kpt #: 69 total cpu time spent up to now is 67.9 secs Computing kpt #: 70 total cpu time spent up to now is 68.8 secs Computing kpt #: 71 total cpu time spent up to now is 69.7 secs Computing kpt #: 72 total cpu time spent up to now is 70.6 secs Computing kpt #: 73 total cpu time spent up to now is 71.6 secs Computing kpt #: 74 total cpu time spent up to now is 72.7 secs Computing kpt #: 75 total cpu time spent up to now is 73.8 secs Computing kpt #: 76 total cpu time spent up to now is 74.8 secs Computing kpt #: 77 total cpu time spent up to now is 75.9 secs Computing kpt #: 78 total cpu time spent up to now is 76.9 secs Computing kpt #: 79 total cpu time spent up to now is 78.0 secs Computing kpt #: 80 total cpu time spent up to now is 79.1 secs Computing kpt #: 81 total cpu time spent up to now is 80.2 secs Computing kpt #: 82 total cpu time spent up to now is 81.2 secs Computing kpt #: 83 total cpu time spent up to now is 82.1 secs Computing kpt #: 84 total cpu time spent up to now is 83.1 secs Computing kpt #: 85 total cpu time spent up to now is 84.6 secs Computing kpt #: 86 total cpu time spent up to now is 85.6 secs Computing kpt #: 87 total cpu time spent up to now is 86.5 secs Computing kpt #: 88 total cpu time spent up to now is 87.5 secs Computing kpt #: 89 total cpu time spent up to now is 88.4 secs Computing kpt #: 90 total cpu time spent up to now is 89.5 secs Computing kpt #: 91 total cpu time spent up to now is 90.6 secs Computing kpt #: 92 total cpu time spent up to now is 91.6 secs Computing kpt #: 93 total cpu time spent up to now is 92.7 secs Computing kpt #: 94 total cpu time spent up to now is 93.7 secs Computing kpt #: 95 total cpu time spent up to now is 94.7 secs Computing kpt #: 96 total cpu time spent up to now is 95.8 secs Computing kpt #: 97 total cpu time spent up to now is 96.9 secs Computing kpt #: 98 total cpu time spent up to now is 98.2 secs Computing kpt #: 99 total cpu time spent up to now is 99.5 secs Computing kpt #: 100 total cpu time spent up to now is 101.1 secs Computing kpt #: 101 total cpu time spent up to now is 102.5 secs Computing kpt #: 102 total cpu time spent up to now is 103.7 secs Computing kpt #: 103 total cpu time spent up to now is 104.9 secs Computing kpt #: 104 total cpu time spent up to now is 106.0 secs Computing kpt #: 105 total cpu time spent up to now is 107.1 secs Computing kpt #: 106 total cpu time spent up to now is 108.4 secs Computing kpt #: 107 total cpu time spent up to now is 109.4 secs Computing kpt #: 108 total cpu time spent up to now is 110.6 secs Computing kpt #: 109 total cpu time spent up to now is 111.8 secs Computing kpt #: 110 total cpu time spent up to now is 112.9 secs Computing kpt #: 111 total cpu time spent up to now is 114.0 secs Computing kpt #: 112 total cpu time spent up to now is 114.9 secs Computing kpt #: 113 total cpu time spent up to now is 116.0 secs Computing kpt #: 114 total cpu time spent up to now is 117.0 secs Computing kpt #: 115 total cpu time spent up to now is 118.0 secs Computing kpt #: 116 total cpu time spent up to now is 119.0 secs Computing kpt #: 117 total cpu time spent up to now is 120.0 secs Computing kpt #: 118 total cpu time spent up to now is 121.1 secs Computing kpt #: 119 total cpu time spent up to now is 122.2 secs Computing kpt #: 120 total cpu time spent up to now is 123.2 secs Computing kpt #: 121 total cpu time spent up to now is 124.4 secs Computing kpt #: 122 total cpu time spent up to now is 125.6 secs Computing kpt #: 123 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 127.4 secs Computing kpt #: 124 total cpu time spent up to now is 128.2 secs Computing kpt #: 125 total cpu time spent up to now is 129.0 secs Computing kpt #: 126 total cpu time spent up to now is 129.8 secs Computing kpt #: 127 total cpu time spent up to now is 130.7 secs Computing kpt #: 128 total cpu time spent up to now is 131.5 secs Computing kpt #: 129 total cpu time spent up to now is 132.3 secs Computing kpt #: 130 total cpu time spent up to now is 133.1 secs Computing kpt #: 131 total cpu time spent up to now is 134.0 secs Computing kpt #: 132 total cpu time spent up to now is 135.2 secs Computing kpt #: 133 total cpu time spent up to now is 136.5 secs Computing kpt #: 134 total cpu time spent up to now is 137.6 secs Computing kpt #: 135 total cpu time spent up to now is 138.7 secs Computing kpt #: 136 total cpu time spent up to now is 139.7 secs Computing kpt #: 137 total cpu time spent up to now is 140.7 secs Computing kpt #: 138 total cpu time spent up to now is 141.6 secs Computing kpt #: 139 total cpu time spent up to now is 142.7 secs Computing kpt #: 140 total cpu time spent up to now is 143.7 secs Computing kpt #: 141 total cpu time spent up to now is 145.1 secs Computing kpt #: 142 total cpu time spent up to now is 146.4 secs Computing kpt #: 143 total cpu time spent up to now is 148.0 secs Computing kpt #: 144 total cpu time spent up to now is 149.7 secs Computing kpt #: 145 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 151.6 secs Computing kpt #: 146 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 153.4 secs Computing kpt #: 147 total cpu time spent up to now is 154.4 secs Computing kpt #: 148 total cpu time spent up to now is 155.5 secs Computing kpt #: 149 total cpu time spent up to now is 156.3 secs Computing kpt #: 150 total cpu time spent up to now is 157.4 secs Computing kpt #: 151 total cpu time spent up to now is 158.5 secs Computing kpt #: 152 total cpu time spent up to now is 159.6 secs Computing kpt #: 153 total cpu time spent up to now is 160.4 secs Computing kpt #: 154 total cpu time spent up to now is 161.3 secs Computing kpt #: 155 total cpu time spent up to now is 162.2 secs Computing kpt #: 156 total cpu time spent up to now is 163.0 secs Computing kpt #: 157 total cpu time spent up to now is 163.9 secs Computing kpt #: 158 total cpu time spent up to now is 164.7 secs Computing kpt #: 159 total cpu time spent up to now is 165.5 secs Computing kpt #: 160 total cpu time spent up to now is 166.4 secs Computing kpt #: 161 total cpu time spent up to now is 167.2 secs Computing kpt #: 162 total cpu time spent up to now is 168.1 secs Computing kpt #: 163 total cpu time spent up to now is 169.0 secs Computing kpt #: 164 total cpu time spent up to now is 169.8 secs Computing kpt #: 165 total cpu time spent up to now is 170.7 secs Computing kpt #: 166 total cpu time spent up to now is 171.6 secs Computing kpt #: 167 total cpu time spent up to now is 172.4 secs Computing kpt #: 168 total cpu time spent up to now is 173.3 secs Computing kpt #: 169 total cpu time spent up to now is 174.1 secs Computing kpt #: 170 total cpu time spent up to now is 175.0 secs Computing kpt #: 171 total cpu time spent up to now is 175.9 secs Computing kpt #: 172 total cpu time spent up to now is 176.7 secs Computing kpt #: 173 total cpu time spent up to now is 177.6 secs Computing kpt #: 174 total cpu time spent up to now is 178.4 secs Computing kpt #: 175 total cpu time spent up to now is 179.3 secs Computing kpt #: 176 total cpu time spent up to now is 180.2 secs Computing kpt #: 177 total cpu time spent up to now is 181.0 secs Computing kpt #: 178 total cpu time spent up to now is 181.9 secs Computing kpt #: 179 total cpu time spent up to now is 182.8 secs Computing kpt #: 180 total cpu time spent up to now is 183.7 secs Computing kpt #: 181 total cpu time spent up to now is 184.8 secs Computing kpt #: 182 total cpu time spent up to now is 185.8 secs Computing kpt #: 183 total cpu time spent up to now is 186.8 secs Computing kpt #: 184 total cpu time spent up to now is 187.9 secs Computing kpt #: 185 total cpu time spent up to now is 188.9 secs Computing kpt #: 186 total cpu time spent up to now is 189.9 secs Computing kpt #: 187 total cpu time spent up to now is 190.9 secs Computing kpt #: 188 total cpu time spent up to now is 192.0 secs Computing kpt #: 189 total cpu time spent up to now is 193.0 secs Computing kpt #: 190 total cpu time spent up to now is 194.0 secs Computing kpt #: 191 total cpu time spent up to now is 195.1 secs Computing kpt #: 192 total cpu time spent up to now is 196.1 secs Computing kpt #: 193 total cpu time spent up to now is 197.1 secs Computing kpt #: 194 total cpu time spent up to now is 198.2 secs Computing kpt #: 195 total cpu time spent up to now is 199.2 secs Computing kpt #: 196 total cpu time spent up to now is 200.3 secs Computing kpt #: 197 total cpu time spent up to now is 201.3 secs Computing kpt #: 198 total cpu time spent up to now is 202.4 secs Computing kpt #: 199 total cpu time spent up to now is 203.7 secs Computing kpt #: 200 total cpu time spent up to now is 205.5 secs Computing kpt #: 201 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 207.3 secs Computing kpt #: 202 total cpu time spent up to now is 208.9 secs Computing kpt #: 203 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 210.6 secs Computing kpt #: 204 total cpu time spent up to now is 212.3 secs Computing kpt #: 205 total cpu time spent up to now is 213.7 secs Computing kpt #: 206 total cpu time spent up to now is 215.2 secs Computing kpt #: 207 total cpu time spent up to now is 216.8 secs Computing kpt #: 208 total cpu time spent up to now is 218.1 secs Computing kpt #: 209 total cpu time spent up to now is 219.2 secs Computing kpt #: 210 total cpu time spent up to now is 220.2 secs Computing kpt #: 211 total cpu time spent up to now is 221.2 secs Computing kpt #: 212 total cpu time spent up to now is 222.3 secs Computing kpt #: 213 total cpu time spent up to now is 223.2 secs Computing kpt #: 214 total cpu time spent up to now is 224.1 secs Computing kpt #: 215 total cpu time spent up to now is 225.0 secs Computing kpt #: 216 total cpu time spent up to now is 225.9 secs Computing kpt #: 217 total cpu time spent up to now is 226.9 secs Computing kpt #: 218 total cpu time spent up to now is 227.7 secs Computing kpt #: 219 total cpu time spent up to now is 228.6 secs Computing kpt #: 220 total cpu time spent up to now is 229.5 secs Computing kpt #: 221 total cpu time spent up to now is 230.4 secs Computing kpt #: 222 total cpu time spent up to now is 231.2 secs Computing kpt #: 223 total cpu time spent up to now is 232.1 secs Computing kpt #: 224 total cpu time spent up to now is 233.0 secs Computing kpt #: 225 total cpu time spent up to now is 234.1 secs Computing kpt #: 226 total cpu time spent up to now is 235.1 secs Computing kpt #: 227 total cpu time spent up to now is 236.2 secs Computing kpt #: 228 total cpu time spent up to now is 237.2 secs Computing kpt #: 229 total cpu time spent up to now is 238.2 secs Computing kpt #: 230 total cpu time spent up to now is 239.1 secs Computing kpt #: 231 total cpu time spent up to now is 240.0 secs Computing kpt #: 232 total cpu time spent up to now is 240.9 secs Computing kpt #: 233 total cpu time spent up to now is 241.8 secs Computing kpt #: 234 total cpu time spent up to now is 242.7 secs Computing kpt #: 235 total cpu time spent up to now is 243.6 secs Computing kpt #: 236 total cpu time spent up to now is 244.4 secs Computing kpt #: 237 total cpu time spent up to now is 245.2 secs Computing kpt #: 238 total cpu time spent up to now is 246.0 secs Computing kpt #: 239 total cpu time spent up to now is 246.8 secs Computing kpt #: 240 total cpu time spent up to now is 247.6 secs Computing kpt #: 241 total cpu time spent up to now is 248.4 secs Computing kpt #: 242 total cpu time spent up to now is 249.2 secs Computing kpt #: 243 total cpu time spent up to now is 250.0 secs Computing kpt #: 244 total cpu time spent up to now is 250.9 secs Computing kpt #: 245 total cpu time spent up to now is 251.8 secs Computing kpt #: 246 total cpu time spent up to now is 252.9 secs Computing kpt #: 247 total cpu time spent up to now is 254.0 secs Computing kpt #: 248 total cpu time spent up to now is 255.5 secs Computing kpt #: 249 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 257.3 secs Computing kpt #: 250 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 259.2 secs Computing kpt #: 251 total cpu time spent up to now is 260.8 secs Computing kpt #: 252 total cpu time spent up to now is 262.1 secs Computing kpt #: 253 total cpu time spent up to now is 263.4 secs Computing kpt #: 254 total cpu time spent up to now is 264.6 secs Computing kpt #: 255 total cpu time spent up to now is 265.8 secs Computing kpt #: 256 total cpu time spent up to now is 267.1 secs Computing kpt #: 257 total cpu time spent up to now is 268.5 secs Computing kpt #: 258 total cpu time spent up to now is 269.8 secs Computing kpt #: 259 total cpu time spent up to now is 271.1 secs Computing kpt #: 260 total cpu time spent up to now is 272.2 secs Computing kpt #: 261 total cpu time spent up to now is 273.2 secs Computing kpt #: 262 total cpu time spent up to now is 274.4 secs Computing kpt #: 263 total cpu time spent up to now is 275.4 secs Computing kpt #: 264 total cpu time spent up to now is 276.4 secs Computing kpt #: 265 total cpu time spent up to now is 277.3 secs Computing kpt #: 266 total cpu time spent up to now is 278.2 secs Computing kpt #: 267 total cpu time spent up to now is 279.0 secs Computing kpt #: 268 total cpu time spent up to now is 279.9 secs Computing kpt #: 269 total cpu time spent up to now is 280.7 secs Computing kpt #: 270 total cpu time spent up to now is 281.6 secs Computing kpt #: 271 total cpu time spent up to now is 282.4 secs Computing kpt #: 272 total cpu time spent up to now is 283.2 secs Computing kpt #: 273 total cpu time spent up to now is 284.0 secs Computing kpt #: 274 total cpu time spent up to now is 284.8 secs Computing kpt #: 275 total cpu time spent up to now is 285.6 secs Computing kpt #: 276 total cpu time spent up to now is 286.3 secs Computing kpt #: 277 total cpu time spent up to now is 287.2 secs Computing kpt #: 278 total cpu time spent up to now is 288.0 secs Computing kpt #: 279 total cpu time spent up to now is 288.9 secs Computing kpt #: 280 total cpu time spent up to now is 289.8 secs Computing kpt #: 281 total cpu time spent up to now is 290.8 secs Computing kpt #: 282 total cpu time spent up to now is 291.7 secs Computing kpt #: 283 total cpu time spent up to now is 292.8 secs Computing kpt #: 284 total cpu time spent up to now is 293.9 secs Computing kpt #: 285 total cpu time spent up to now is 295.0 secs Computing kpt #: 286 total cpu time spent up to now is 296.4 secs Computing kpt #: 287 total cpu time spent up to now is 297.7 secs Computing kpt #: 288 total cpu time spent up to now is 298.9 secs Computing kpt #: 289 total cpu time spent up to now is 300.0 secs Computing kpt #: 290 total cpu time spent up to now is 301.2 secs Computing kpt #: 291 total cpu time spent up to now is 302.2 secs Computing kpt #: 292 total cpu time spent up to now is 303.1 secs Computing kpt #: 293 total cpu time spent up to now is 303.9 secs Computing kpt #: 294 total cpu time spent up to now is 304.7 secs Computing kpt #: 295 total cpu time spent up to now is 305.5 secs Computing kpt #: 296 total cpu time spent up to now is 306.3 secs Computing kpt #: 297 total cpu time spent up to now is 307.2 secs Computing kpt #: 298 total cpu time spent up to now is 308.0 secs Computing kpt #: 299 total cpu time spent up to now is 308.9 secs Computing kpt #: 300 total cpu time spent up to now is 309.8 secs Computing kpt #: 301 total cpu time spent up to now is 310.7 secs Computing kpt #: 302 total cpu time spent up to now is 311.7 secs Computing kpt #: 303 total cpu time spent up to now is 312.8 secs Computing kpt #: 304 total cpu time spent up to now is 314.0 secs Computing kpt #: 305 total cpu time spent up to now is 315.4 secs Computing kpt #: 306 total cpu time spent up to now is 316.7 secs Computing kpt #: 307 total cpu time spent up to now is 317.8 secs Computing kpt #: 308 total cpu time spent up to now is 318.9 secs Computing kpt #: 309 total cpu time spent up to now is 320.0 secs Computing kpt #: 310 total cpu time spent up to now is 321.1 secs Computing kpt #: 311 total cpu time spent up to now is 322.1 secs Computing kpt #: 312 total cpu time spent up to now is 323.1 secs Computing kpt #: 313 total cpu time spent up to now is 324.1 secs Computing kpt #: 314 total cpu time spent up to now is 325.0 secs Computing kpt #: 315 total cpu time spent up to now is 326.0 secs Computing kpt #: 316 total cpu time spent up to now is 326.9 secs Computing kpt #: 317 total cpu time spent up to now is 327.8 secs Computing kpt #: 318 total cpu time spent up to now is 328.7 secs Computing kpt #: 319 total cpu time spent up to now is 329.6 secs Computing kpt #: 320 total cpu time spent up to now is 330.4 secs Computing kpt #: 321 total cpu time spent up to now is 331.3 secs Computing kpt #: 322 total cpu time spent up to now is 332.1 secs Computing kpt #: 323 total cpu time spent up to now is 332.9 secs Computing kpt #: 324 total cpu time spent up to now is 333.8 secs Computing kpt #: 325 total cpu time spent up to now is 334.7 secs Computing kpt #: 326 total cpu time spent up to now is 335.5 secs Computing kpt #: 327 total cpu time spent up to now is 336.3 secs Computing kpt #: 328 total cpu time spent up to now is 337.0 secs Computing kpt #: 329 total cpu time spent up to now is 337.8 secs Computing kpt #: 330 total cpu time spent up to now is 338.6 secs Computing kpt #: 331 total cpu time spent up to now is 339.4 secs Computing kpt #: 332 total cpu time spent up to now is 340.2 secs Computing kpt #: 333 total cpu time spent up to now is 341.1 secs Computing kpt #: 334 total cpu time spent up to now is 342.0 secs Computing kpt #: 335 total cpu time spent up to now is 342.9 secs Computing kpt #: 336 total cpu time spent up to now is 344.0 secs Computing kpt #: 337 total cpu time spent up to now is 345.1 secs Computing kpt #: 338 total cpu time spent up to now is 346.1 secs ethr = 2.78E-08, avg # of iterations = 42.4 total cpu time spent up to now is 346.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -30.7689 -30.7689 -30.7560 -30.7560 -12.1394 -12.1394 -12.0765 -12.0765 -11.7917 -11.7917 -11.7272 -11.7272 -11.7205 -11.7205 -11.6797 -11.6797 -2.5378 -2.5378 0.0170 0.0170 1.1507 1.1507 5.9196 5.9196 5.9321 5.9321 7.2504 7.2504 7.3947 7.3947 7.4109 7.4109 7.8350 7.8350 9.2285 9.2285 9.7152 9.7152 10.7823 10.7823 11.4837 11.4837 12.2580 12.2580 k = 0.0000 0.0000 0.0228 ( 3907 PWs) bands (ev): -30.7689 -30.7689 -30.7560 -30.7560 -12.1394 -12.1394 -12.0766 -12.0766 -11.7917 -11.7917 -11.7272 -11.7272 -11.7206 -11.7206 -11.6797 -11.6797 -2.5365 -2.5365 0.0176 0.0176 1.1513 1.1513 5.9130 5.9130 5.9255 5.9255 7.2450 7.2450 7.3941 7.3941 7.4103 7.4103 7.8444 7.8444 9.2359 9.2359 9.7189 9.7189 10.7807 10.7807 11.4858 11.4858 12.2319 12.2319 k = 0.0000 0.0000 0.0456 ( 3897 PWs) bands (ev): -30.7688 -30.7688 -30.7560 -30.7560 -12.1394 -12.1394 -12.0767 -12.0767 -11.7917 -11.7917 -11.7274 -11.7274 -11.7208 -11.7208 -11.6798 -11.6798 -2.5327 -2.5327 0.0194 0.0194 1.1531 1.1531 5.8930 5.8930 5.9067 5.9067 7.2293 7.2293 7.3906 7.3906 7.4104 7.4104 7.8719 7.8719 9.2578 9.2578 9.7299 9.7299 10.7760 10.7760 11.4916 11.4916 12.1643 12.1643 k = 0.0000 0.0000 0.0685 ( 3893 PWs) bands (ev): -30.7688 -30.7688 -30.7560 -30.7560 -12.1394 -12.1394 -12.0770 -12.0770 -11.7916 -11.7916 -11.7277 -11.7277 -11.7212 -11.7212 -11.6799 -11.6799 -2.5264 -2.5264 0.0225 0.0225 1.1560 1.1560 5.8597 5.8597 5.8773 5.8773 7.2046 7.2046 7.3815 7.3815 7.4126 7.4126 7.9165 7.9165 9.2936 9.2936 9.7479 9.7479 10.7683 10.7683 11.4994 11.4994 12.0724 12.0724 k = 0.0000 0.0000 0.0913 ( 3887 PWs) bands (ev): -30.7687 -30.7687 -30.7559 -30.7559 -12.1394 -12.1394 -12.0774 -12.0774 -11.7916 -11.7916 -11.7282 -11.7282 -11.7217 -11.7217 -11.6800 -11.6800 -2.5176 -2.5176 0.0267 0.0267 1.1599 1.1599 5.8144 5.8144 5.8384 5.8384 7.1721 7.1721 7.3674 7.3674 7.4157 7.4157 7.9765 7.9765 9.3423 9.3423 9.7729 9.7729 10.7578 10.7578 11.5068 11.5068 11.9667 11.9667 k = 0.0000 0.0000 0.1141 ( 3895 PWs) bands (ev): -30.7687 -30.7687 -30.7559 -30.7559 -12.1394 -12.1394 -12.0780 -12.0780 -11.7915 -11.7915 -11.7289 -11.7289 -11.7225 -11.7225 -11.6802 -11.6802 -2.5064 -2.5064 0.0322 0.0322 1.1649 1.1649 5.7592 5.7592 5.7910 5.7910 7.1328 7.1328 7.3492 7.3492 7.4186 7.4186 8.0499 8.0499 9.4027 9.4027 9.8042 9.8042 10.7450 10.7450 11.5101 11.5102 11.8533 11.8533 k = 0.0000 0.0000 0.1369 ( 3899 PWs) bands (ev): -30.7686 -30.7686 -30.7559 -30.7559 -12.1395 -12.1395 -12.0787 -12.0787 -11.7915 -11.7915 -11.7297 -11.7297 -11.7233 -11.7233 -11.6805 -11.6805 -2.4927 -2.4927 0.0389 0.0389 1.1708 1.1708 5.6960 5.6960 5.7361 5.7361 7.0876 7.0876 7.3275 7.3275 7.4207 7.4207 8.1350 8.1350 9.4732 9.4732 9.8417 9.8417 10.7302 10.7302 11.5058 11.5058 11.7361 11.7361 k = 0.0000 0.0000 0.1597 ( 3889 PWs) bands (ev): -30.7684 -30.7684 -30.7558 -30.7558 -12.1395 -12.1395 -12.0794 -12.0794 -11.7914 -11.7914 -11.7306 -11.7306 -11.7242 -11.7242 -11.6807 -11.6807 -2.4765 -2.4765 0.0469 0.0469 1.1775 1.1775 5.6265 5.6265 5.6749 5.6749 7.0370 7.0370 7.3028 7.3028 7.4219 7.4219 8.2300 8.2300 9.5522 9.5522 9.8846 9.8846 10.7138 10.7138 11.4908 11.4908 11.6177 11.6177 k = 0.0000 0.0000 0.1826 ( 3899 PWs) bands (ev): -30.7683 -30.7683 -30.7558 -30.7558 -12.1395 -12.1395 -12.0803 -12.0803 -11.7913 -11.7913 -11.7316 -11.7316 -11.7254 -11.7254 -11.6811 -11.6811 -2.4580 -2.4580 0.0560 0.0560 1.1848 1.1848 5.5523 5.5523 5.6086 5.6086 6.9818 6.9818 7.2756 7.2756 7.4219 7.4219 8.3334 8.3334 9.6377 9.6377 9.9326 9.9326 10.6963 10.6963 11.4641 11.4641 11.5006 11.5006 k = 0.0000 0.0000 0.2054 ( 3891 PWs) bands (ev): -30.7682 -30.7682 -30.7557 -30.7557 -12.1396 -12.1396 -12.0813 -12.0813 -11.7911 -11.7911 -11.7327 -11.7327 -11.7266 -11.7266 -11.6815 -11.6815 -2.4372 -2.4372 0.0665 0.0665 1.1927 1.1927 5.4744 5.4744 5.5383 5.5383 6.9226 6.9226 7.2463 7.2463 7.4206 7.4206 8.4439 8.4439 9.7275 9.7275 9.9851 9.9851 10.6781 10.6781 11.3866 11.3866 11.4271 11.4271 k = 0.0000 0.0000 0.2282 ( 3899 PWs) bands (ev): -30.7680 -30.7680 -30.7557 -30.7557 -12.1396 -12.1396 -12.0824 -12.0824 -11.7910 -11.7910 -11.7340 -11.7340 -11.7280 -11.7280 -11.6819 -11.6819 -2.4140 -2.4140 0.0782 0.0782 1.2008 1.2008 5.3940 5.3940 5.4652 5.4652 6.8599 6.8599 7.2154 7.2154 7.4179 7.4179 8.5604 8.5604 9.8185 9.8185 10.0416 10.0416 10.6597 10.6597 11.2788 11.2788 11.3821 11.3821 k = 0.0000 0.0000 0.2510 ( 3895 PWs) bands (ev): -30.7678 -30.7678 -30.7556 -30.7556 -12.1397 -12.1397 -12.0836 -12.0836 -11.7909 -11.7909 -11.7353 -11.7353 -11.7295 -11.7295 -11.6824 -11.6824 -2.3886 -2.3886 0.0912 0.0912 1.2091 1.2091 5.3117 5.3117 5.3904 5.3904 6.7945 6.7945 7.1831 7.1831 7.4138 7.4138 8.6821 8.6821 9.9070 9.9070 10.1017 10.1017 10.6416 10.6416 11.1804 11.1804 11.3323 11.3323 k = 0.0000 0.0000 0.2739 ( 3895 PWs) bands (ev): -30.7676 -30.7676 -30.7555 -30.7555 -12.1398 -12.1398 -12.0849 -12.0849 -11.7907 -11.7907 -11.7368 -11.7368 -11.7311 -11.7311 -11.6829 -11.6829 -2.3611 -2.3611 0.1054 0.1054 1.2173 1.2173 5.2281 5.2281 5.3147 5.3147 6.7268 6.7268 7.1500 7.1500 7.4082 7.4082 8.8080 8.8080 9.9873 9.9873 10.1647 10.1647 10.6243 10.6243 11.0966 11.0966 11.2803 11.2803 k = 0.0000 0.0000 0.2967 ( 3903 PWs) bands (ev): -30.7674 -30.7674 -30.7555 -30.7555 -12.1399 -12.1399 -12.0863 -12.0863 -11.7905 -11.7905 -11.7384 -11.7384 -11.7328 -11.7328 -11.6834 -11.6834 -2.3314 -2.3314 0.1210 0.1210 1.2251 1.2251 5.1437 5.1437 5.2391 5.2391 6.6574 6.6574 7.1164 7.1164 7.4007 7.4007 8.9375 8.9375 10.0516 10.0516 10.2302 10.2302 10.6083 10.6083 11.0348 11.0348 11.2284 11.2284 k = 0.0000 0.0000 0.3195 ( 3899 PWs) bands (ev): -30.7672 -30.7672 -30.7554 -30.7554 -12.1400 -12.1400 -12.0877 -12.0877 -11.7903 -11.7903 -11.7401 -11.7401 -11.7345 -11.7345 -11.6840 -11.6840 -2.2997 -2.2997 0.1379 0.1379 1.2323 1.2323 5.0589 5.0589 5.1643 5.1643 6.5869 6.5869 7.0824 7.0824 7.3915 7.3915 9.0696 9.0696 10.0902 10.0902 10.2978 10.2978 10.5942 10.5942 11.0041 11.0041 11.1784 11.1784 k = 0.0000 0.0000 0.3423 ( 3891 PWs) bands (ev): -30.7669 -30.7669 -30.7553 -30.7553 -12.1401 -12.1401 -12.0892 -12.0892 -11.7901 -11.7901 -11.7418 -11.7418 -11.7363 -11.7363 -11.6846 -11.6846 -2.2660 -2.2660 0.1561 0.1561 1.2387 1.2387 4.9740 4.9740 5.0911 5.0911 6.5156 6.5156 7.0485 7.0485 7.3802 7.3802 9.2036 9.2036 10.0955 10.0955 10.3671 10.3671 10.5826 10.5826 11.0117 11.0117 11.1317 11.1317 k = 0.0000 0.0000 0.3651 ( 3896 PWs) bands (ev): -30.7667 -30.7667 -30.7552 -30.7552 -12.1402 -12.1402 -12.0908 -12.0908 -11.7899 -11.7899 -11.7436 -11.7436 -11.7382 -11.7382 -11.6853 -11.6853 -2.2304 -2.2304 0.1756 0.1756 1.2438 1.2438 4.8892 4.8892 5.0202 5.0202 6.4442 6.4442 7.0148 7.0148 7.3669 7.3669 9.3383 9.3383 10.0669 10.0669 10.4376 10.4376 10.5747 10.5747 11.0575 11.0575 11.0892 11.0892 k = 0.0000 0.0000 0.3880 ( 3888 PWs) bands (ev): -30.7664 -30.7664 -30.7551 -30.7551 -12.1404 -12.1404 -12.0924 -12.0924 -11.7896 -11.7896 -11.7455 -11.7455 -11.7400 -11.7400 -11.6859 -11.6859 -2.1930 -2.1930 0.1965 0.1965 1.2474 1.2474 4.8046 4.8046 4.9523 4.9523 6.3729 6.3729 6.9816 6.9816 7.3513 7.3513 9.4724 9.4724 10.0114 10.0114 10.5090 10.5090 10.5715 10.5715 11.0518 11.0518 11.1343 11.1343 k = 0.0000 0.0000 0.4108 ( 3886 PWs) bands (ev): -30.7661 -30.7661 -30.7550 -30.7550 -12.1406 -12.1406 -12.0941 -12.0941 -11.7893 -11.7893 -11.7475 -11.7475 -11.7420 -11.7420 -11.6867 -11.6867 -2.1538 -2.1538 0.2187 0.2187 1.2492 1.2492 4.7205 4.7205 4.8877 4.8877 6.3022 6.3022 6.9491 6.9491 7.3335 7.3335 9.6037 9.6037 9.9377 9.9377 10.5741 10.5741 10.5818 10.5818 11.0201 11.0201 11.2321 11.2321 k = 0.0000 0.0000 0.4336 ( 3894 PWs) bands (ev): -30.7659 -30.7659 -30.7549 -30.7549 -12.1408 -12.1408 -12.0959 -12.0959 -11.7891 -11.7891 -11.7495 -11.7495 -11.7439 -11.7439 -11.6875 -11.6875 -2.1130 -2.1130 0.2423 0.2423 1.2489 1.2489 4.6369 4.6369 4.8272 4.8272 6.2324 6.2324 6.9173 6.9173 7.3134 7.3134 9.7292 9.7292 9.8529 9.8529 10.5875 10.5875 10.6532 10.6532 10.9946 10.9946 11.1442 11.1442 k = 0.0000 0.0000 0.4564 ( 3886 PWs) bands (ev): -30.7656 -30.7656 -30.7548 -30.7548 -12.1409 -12.1409 -12.0977 -12.0977 -11.7888 -11.7888 -11.7515 -11.7515 -11.7459 -11.7459 -11.6883 -11.6883 -2.0707 -2.0707 0.2673 0.2673 1.2463 1.2463 4.5539 4.5539 4.7710 4.7710 6.1638 6.1638 6.8866 6.8866 7.2909 7.2909 9.7608 9.7608 9.8451 9.8451 10.6136 10.6136 10.7252 10.7252 10.9749 10.9749 10.9930 10.9930 k = 0.0000 0.0000 0.4792 ( 3886 PWs) bands (ev): -30.7652 -30.7652 -30.7548 -30.7548 -12.1411 -12.1411 -12.0995 -12.0995 -11.7885 -11.7885 -11.7536 -11.7536 -11.7478 -11.7478 -11.6891 -11.6891 -2.0269 -2.0269 0.2936 0.2936 1.2409 1.2409 4.4715 4.4715 4.7197 4.7197 6.0968 6.0968 6.8570 6.8570 7.2662 7.2662 9.6659 9.6659 9.9443 9.9443 10.6579 10.6579 10.7966 10.7966 10.8427 10.8427 10.9635 10.9635 k = 0.0000 0.0000 0.5021 ( 3878 PWs) bands (ev): -30.7649 -30.7649 -30.7547 -30.7547 -12.1414 -12.1414 -12.1014 -12.1014 -11.7882 -11.7882 -11.7557 -11.7557 -11.7496 -11.7496 -11.6900 -11.6900 -1.9817 -1.9817 0.3214 0.3214 1.2326 1.2326 4.3898 4.3898 4.6735 4.6735 6.0316 6.0316 6.8286 6.8286 7.2393 7.2393 9.5688 9.5688 10.0212 10.0212 10.6978 10.6978 10.7253 10.7253 10.8672 10.8672 10.9581 10.9581 k = 0.0000 0.0000 0.5249 ( 3880 PWs) bands (ev): -30.7646 -30.7646 -30.7546 -30.7546 -12.1416 -12.1416 -12.1033 -12.1033 -11.7880 -11.7880 -11.7578 -11.7578 -11.7514 -11.7514 -11.6909 -11.6909 -1.9353 -1.9353 0.3506 0.3506 1.2212 1.2212 4.3088 4.3088 4.6328 4.6328 5.9684 5.9684 6.8017 6.8017 7.2103 7.2103 9.4710 9.4710 10.0697 10.0697 10.5618 10.5618 10.8173 10.8173 10.9364 10.9364 10.9598 10.9598 k = 0.0000 0.0000 0.5477 ( 3880 PWs) bands (ev): -30.7643 -30.7643 -30.7545 -30.7545 -12.1418 -12.1418 -12.1052 -12.1052 -11.7878 -11.7878 -11.7599 -11.7599 -11.7531 -11.7531 -11.6919 -11.6919 -1.8877 -1.8877 0.3812 0.3812 1.2064 1.2064 4.2285 4.2285 4.5977 4.5977 5.9075 5.9075 6.7761 6.7761 7.1794 7.1794 9.3731 9.3731 10.0828 10.0828 10.4445 10.4445 10.9319 10.9319 10.9677 10.9677 11.0051 11.0051 k = 0.0000 0.0000 0.5705 ( 3886 PWs) bands (ev): -30.7639 -30.7639 -30.7544 -30.7544 -12.1421 -12.1421 -12.1071 -12.1071 -11.7877 -11.7877 -11.7621 -11.7621 -11.7547 -11.7547 -11.6929 -11.6929 -1.8391 -1.8391 0.4132 0.4132 1.1882 1.1882 4.1489 4.1489 4.5683 4.5683 5.8491 5.8491 6.7522 6.7522 7.1467 7.1467 9.2754 9.2754 10.0473 10.0473 10.3637 10.3637 10.9830 10.9830 11.0638 11.0638 11.0717 11.0717 k = 0.0000 0.0000 0.5934 ( 3882 PWs) bands (ev): -30.7636 -30.7636 -30.7543 -30.7543 -12.1424 -12.1424 -12.1090 -12.1090 -11.7877 -11.7877 -11.7642 -11.7642 -11.7562 -11.7562 -11.6939 -11.6939 -1.7894 -1.7894 0.4466 0.4466 1.1666 1.1666 4.0700 4.0700 4.5448 4.5448 5.7934 5.7934 6.7298 6.7298 7.1125 7.1125 9.1785 9.1785 9.9604 9.9604 10.3274 10.3274 11.0050 11.0050 11.1354 11.1354 11.2094 11.2094 k = 0.0000 0.0000 0.6162 ( 3882 PWs) bands (ev): -30.7633 -30.7633 -30.7542 -30.7542 -12.1427 -12.1427 -12.1109 -12.1109 -11.7877 -11.7877 -11.7663 -11.7663 -11.7575 -11.7575 -11.6950 -11.6950 -1.7390 -1.7390 0.4815 0.4815 1.1414 1.1414 3.9918 3.9918 4.5270 4.5270 5.7405 5.7405 6.7092 6.7092 7.0770 7.0770 9.0824 9.0824 9.8433 9.8433 10.3179 10.3179 11.0335 11.0335 11.1972 11.1972 11.3638 11.3638 k = 0.0000 0.0000 0.6390 ( 3880 PWs) bands (ev): -30.7629 -30.7629 -30.7541 -30.7541 -12.1430 -12.1430 -12.1128 -12.1128 -11.7879 -11.7879 -11.7683 -11.7683 -11.7585 -11.7585 -11.6960 -11.6960 -1.6877 -1.6877 0.5178 0.5178 1.1128 1.1128 3.9143 3.9143 4.5148 4.5148 5.6905 5.6905 6.6903 6.6903 7.0404 7.0404 8.9871 8.9871 9.7143 9.7143 10.3198 10.3198 11.0683 11.0683 11.2563 11.2563 11.5249 11.5249 k = 0.0000 0.0000 0.6618 ( 3876 PWs) bands (ev): -30.7626 -30.7626 -30.7540 -30.7540 -12.1433 -12.1433 -12.1147 -12.1147 -11.7883 -11.7883 -11.7704 -11.7704 -11.7593 -11.7593 -11.6972 -11.6972 -1.6358 -1.6358 0.5555 0.5555 1.0808 1.0808 3.8374 3.8374 4.5081 4.5081 5.6437 5.6437 6.6733 6.6733 7.0030 7.0030 8.8927 8.8927 9.5814 9.5814 10.3266 10.3266 11.1093 11.1093 11.3122 11.3122 11.6909 11.6909 k = 0.0000 0.0000 0.6846 ( 3876 PWs) bands (ev): -30.7622 -30.7622 -30.7540 -30.7540 -12.1436 -12.1436 -12.1165 -12.1165 -11.7888 -11.7888 -11.7724 -11.7724 -11.7599 -11.7599 -11.6983 -11.6983 -1.5833 -1.5833 0.5946 0.5946 1.0457 1.0457 3.7611 3.7611 4.5067 4.5067 5.6000 5.6000 6.6583 6.6583 6.9651 6.9651 8.7992 8.7992 9.4480 9.4480 10.3363 10.3363 11.1561 11.1561 11.3647 11.3647 11.8607 11.8607 k = 0.0000 0.0000 0.7075 ( 3874 PWs) bands (ev): -30.7619 -30.7619 -30.7539 -30.7539 -12.1439 -12.1439 -12.1183 -12.1183 -11.7894 -11.7894 -11.7744 -11.7744 -11.7603 -11.7603 -11.6994 -11.6994 -1.5304 -1.5304 0.6352 0.6352 1.0075 1.0075 3.6853 3.6853 4.5102 4.5102 5.5595 5.5595 6.6451 6.6451 6.9271 6.9271 8.7065 8.7065 9.3154 9.3154 10.3481 10.3481 11.2084 11.2085 11.4133 11.4133 12.0333 12.0333 k = 0.0000 0.0000 0.7303 ( 3874 PWs) bands (ev): -30.7615 -30.7615 -30.7538 -30.7538 -12.1442 -12.1442 -12.1201 -12.1201 -11.7902 -11.7902 -11.7764 -11.7764 -11.7603 -11.7603 -11.7006 -11.7006 -1.4771 -1.4771 0.6772 0.6772 0.9666 0.9666 3.6101 3.6101 4.5183 4.5183 5.5223 5.5223 6.6341 6.6341 6.8891 6.8891 8.6147 8.6147 9.1847 9.1847 10.3618 10.3618 11.2661 11.2661 11.4577 11.4577 12.2081 12.2081 k = 0.0000 0.0000 0.7531 ( 3882 PWs) bands (ev): -30.7612 -30.7612 -30.7538 -30.7538 -12.1446 -12.1446 -12.1219 -12.1219 -11.7911 -11.7911 -11.7784 -11.7784 -11.7602 -11.7602 -11.7018 -11.7018 -1.4234 -1.4234 0.7206 0.7206 0.9231 0.9231 3.5355 3.5355 4.5307 4.5307 5.4884 5.4884 6.6250 6.6250 6.8514 6.8514 8.5236 8.5236 9.0562 9.0562 10.3774 10.3774 11.3288 11.3288 11.4975 11.4975 12.3843 12.3843 k = 0.0000 0.0000 0.7759 ( 3874 PWs) bands (ev): -30.7608 -30.7608 -30.7537 -30.7537 -12.1449 -12.1449 -12.1235 -12.1235 -11.7920 -11.7920 -11.7803 -11.7803 -11.7599 -11.7599 -11.7030 -11.7030 -1.3696 -1.3696 0.7653 0.7653 0.8774 0.8774 3.4612 3.4612 4.5469 4.5469 5.4578 5.4578 6.6182 6.6182 6.8145 6.8145 8.4331 8.4331 8.9303 8.9303 10.3948 10.3948 11.3962 11.3962 11.5323 11.5323 12.5614 12.5614 k = 0.0000 0.0000 0.7987 ( 3882 PWs) bands (ev): -30.7605 -30.7605 -30.7537 -30.7537 -12.1452 -12.1452 -12.1252 -12.1252 -11.7931 -11.7931 -11.7822 -11.7822 -11.7594 -11.7594 -11.7043 -11.7043 -1.3156 -1.3156 0.8114 0.8114 0.8297 0.8297 3.3874 3.3874 4.5666 4.5666 5.4304 5.4304 6.6135 6.6135 6.7785 6.7785 8.3433 8.3433 8.8072 8.8072 10.4140 10.4140 11.4680 11.4680 11.5618 11.5618 12.5806 12.5806 k = 0.0000 0.0000 0.8216 ( 3880 PWs) bands (ev): -30.7601 -30.7601 -30.7537 -30.7537 -12.1455 -12.1455 -12.1268 -12.1268 -11.7942 -11.7942 -11.7840 -11.7840 -11.7587 -11.7587 -11.7056 -11.7056 -1.2615 -1.2615 0.7801 0.7801 0.8590 0.8590 3.3141 3.3141 4.5893 4.5893 5.4062 5.4062 6.6110 6.6110 6.7438 6.7438 8.2540 8.2540 8.6871 8.6871 10.4352 10.4352 11.5438 11.5438 11.5859 11.5859 12.5313 12.5313 k = 0.0000 0.0000 0.8444 ( 3876 PWs) bands (ev): -30.7598 -30.7598 -30.7536 -30.7536 -12.1458 -12.1458 -12.1284 -12.1284 -11.7953 -11.7953 -11.7857 -11.7857 -11.7578 -11.7578 -11.7069 -11.7069 -1.2075 -1.2075 0.7291 0.7291 0.9078 0.9078 3.2410 3.2410 4.6147 4.6147 5.3849 5.3849 6.6109 6.6109 6.7108 6.7108 8.1652 8.1652 8.5702 8.5702 10.4582 10.4582 11.6035 11.6035 11.6239 11.6239 12.4850 12.4850 k = 0.0000 0.0000 0.8672 ( 3876 PWs) bands (ev): -30.7594 -30.7594 -30.7536 -30.7536 -12.1461 -12.1461 -12.1299 -12.1299 -11.7964 -11.7964 -11.7874 -11.7874 -11.7569 -11.7569 -11.7082 -11.7082 -1.1534 -1.1534 0.6768 0.6768 0.9580 0.9580 3.1684 3.1684 4.6423 4.6423 5.3665 5.3665 6.6130 6.6130 6.6797 6.6797 8.0769 8.0769 8.4565 8.4565 10.4831 10.4831 11.6160 11.6160 11.7065 11.7065 12.4433 12.4433 k = 0.0000 0.0000 0.8900 ( 3868 PWs) bands (ev): -30.7591 -30.7591 -30.7536 -30.7536 -12.1463 -12.1463 -12.1313 -12.1313 -11.7974 -11.7974 -11.7890 -11.7890 -11.7558 -11.7558 -11.7095 -11.7095 -1.0995 -1.0995 0.6236 0.6236 1.0094 1.0094 3.0960 3.0960 4.6718 4.6718 5.3507 5.3507 6.6176 6.6176 6.6509 6.6509 7.9892 7.9892 8.3461 8.3461 10.5098 10.5098 11.6222 11.6222 11.7923 11.7923 12.4072 12.4072 k = 0.0000 0.0000 0.9128 ( 3880 PWs) bands (ev): -30.7588 -30.7588 -30.7536 -30.7536 -12.1466 -12.1466 -12.1327 -12.1327 -11.7985 -11.7985 -11.7906 -11.7906 -11.7547 -11.7547 -11.7109 -11.7109 -1.0456 -1.0456 0.5695 0.5695 1.0621 1.0621 3.0239 3.0239 4.7028 4.7028 5.3372 5.3372 6.6230 6.6230 6.6264 6.6264 7.9020 7.9020 8.2391 8.2391 10.5384 10.5384 11.6225 11.6225 11.8806 11.8806 12.3775 12.3775 k = 0.0000 0.0000 0.9357 ( 3878 PWs) bands (ev): -30.7584 -30.7584 -30.7536 -30.7536 -12.1468 -12.1468 -12.1340 -12.1340 -11.7995 -11.7995 -11.7921 -11.7921 -11.7535 -11.7535 -11.7123 -11.7123 -0.9919 -0.9919 0.5148 0.5148 1.1161 1.1161 2.9522 2.9522 4.7350 4.7350 5.3258 5.3258 6.6015 6.6015 6.6343 6.6343 7.8154 7.8154 8.1357 8.1357 10.5688 10.5688 11.6170 11.6170 11.9708 11.9708 12.3546 12.3546 k = 0.0000 0.0000 0.9585 ( 3882 PWs) bands (ev): -30.7581 -30.7581 -30.7536 -30.7536 -12.1470 -12.1470 -12.1353 -12.1353 -11.8004 -11.8004 -11.7935 -11.7935 -11.7522 -11.7522 -11.7137 -11.7137 -0.9384 -0.9384 0.4597 0.4597 1.1712 1.1712 2.8806 2.8806 4.7680 4.7680 5.3161 5.3161 6.5819 6.5819 6.6463 6.6463 7.7296 7.7296 8.0357 8.0357 10.6010 10.6010 11.6059 11.6059 12.0623 12.0623 12.3389 12.3389 k = 0.0000 0.0000 0.9813 ( 3882 PWs) bands (ev): -30.7578 -30.7578 -30.7536 -30.7536 -12.1471 -12.1471 -12.1365 -12.1365 -11.8013 -11.8013 -11.7949 -11.7949 -11.7509 -11.7509 -11.7151 -11.7151 -0.8851 -0.8851 0.4043 0.4043 1.2275 1.2275 2.8094 2.8094 4.8016 4.8016 5.3077 5.3077 6.5661 6.5661 6.6610 6.6610 7.6446 7.6446 7.9393 7.9393 10.6348 10.6348 11.5896 11.5896 12.1544 12.1544 12.3307 12.3307 k = 0.0000 0.0000 1.0041 ( 3872 PWs) bands (ev): -30.7575 -30.7575 -30.7537 -30.7537 -12.1472 -12.1472 -12.1376 -12.1376 -11.8020 -11.8020 -11.7961 -11.7961 -11.7495 -11.7495 -11.7165 -11.7165 -0.8319 -0.8319 0.3488 0.3488 1.2849 1.2849 2.7384 2.7384 4.8354 4.8354 5.3001 5.3001 6.5544 6.5544 6.6783 6.6783 7.5607 7.5607 7.8464 7.8464 10.6704 10.6704 11.5684 11.5684 12.2462 12.2462 12.3300 12.3300 k = 0.0000 0.0000 1.0270 ( 3882 PWs) bands (ev): -30.7572 -30.7572 -30.7537 -30.7537 -12.1473 -12.1473 -12.1387 -12.1387 -11.8028 -11.8028 -11.7974 -11.7974 -11.7481 -11.7481 -11.7179 -11.7179 -0.7788 -0.7788 0.2932 0.2932 1.3434 1.3434 2.6676 2.6676 4.8692 4.8692 5.2929 5.2929 6.5474 6.5474 6.6984 6.6984 7.4780 7.4780 7.7572 7.7572 10.7075 10.7075 11.5428 11.5428 12.3363 12.3363 12.3369 12.3369 k = 0.0000 0.0000 1.0498 ( 3874 PWs) bands (ev): -30.7570 -30.7570 -30.7538 -30.7538 -12.1474 -12.1474 -12.1397 -12.1397 -11.8034 -11.8034 -11.7985 -11.7985 -11.7467 -11.7467 -11.7194 -11.7194 -0.7260 -0.7260 0.2377 0.2377 1.4029 1.4029 2.5971 2.5971 4.9028 4.9028 5.2857 5.2857 6.5454 6.5454 6.7212 6.7212 7.3967 7.3967 7.6716 7.6716 10.7461 10.7461 11.5132 11.5132 12.3509 12.3509 12.4236 12.4236 k = 0.0000 0.0000 1.0726 ( 3878 PWs) bands (ev): -30.7567 -30.7567 -30.7539 -30.7539 -12.1474 -12.1474 -12.1407 -12.1407 -11.8039 -11.8039 -11.7995 -11.7995 -11.7452 -11.7452 -11.7209 -11.7209 -0.6732 -0.6732 0.1823 0.1823 1.4634 1.4634 2.5268 2.5268 4.9360 4.9360 5.2779 5.2779 6.5487 6.5487 6.7469 6.7469 7.3172 7.3172 7.5896 7.5896 10.7861 10.7861 11.4801 11.4801 12.3721 12.3721 12.5059 12.5059 k = 0.0000 0.0000 1.0954 ( 3876 PWs) bands (ev): -30.7564 -30.7564 -30.7540 -30.7540 -12.1474 -12.1474 -12.1415 -12.1415 -11.8043 -11.8043 -11.8005 -11.8005 -11.7437 -11.7437 -11.7224 -11.7224 -0.6206 -0.6206 0.1272 0.1272 1.5248 1.5248 2.4569 2.4569 4.9684 4.9684 5.2693 5.2693 6.5576 6.5576 6.7755 6.7755 7.2397 7.2397 7.5112 7.5112 10.8274 10.8274 11.4439 11.4439 12.3997 12.3997 12.5807 12.5807 k = 0.0000 0.0000 1.1182 ( 3870 PWs) bands (ev): -30.7562 -30.7562 -30.7541 -30.7541 -12.1473 -12.1473 -12.1423 -12.1423 -11.8046 -11.8046 -11.8013 -11.8013 -11.7422 -11.7422 -11.7238 -11.7238 -0.5680 -0.5680 0.0722 0.0722 1.5871 1.5871 2.3872 2.3872 5.0000 5.0000 5.2595 5.2595 6.5723 6.5723 6.8070 6.8070 7.1646 7.1646 7.4364 7.4364 10.8699 10.8699 11.4052 11.4052 12.4333 12.4333 12.6452 12.6452 k = 0.0000 0.0000 1.1411 ( 3878 PWs) bands (ev): -30.7559 -30.7559 -30.7542 -30.7542 -12.1472 -12.1472 -12.1431 -12.1431 -11.8049 -11.8049 -11.8021 -11.8021 -11.7407 -11.7407 -11.7254 -11.7254 -0.5154 -0.5154 0.0176 0.0176 1.6503 1.6503 2.3178 2.3178 5.0306 5.0306 5.2480 5.2480 6.5929 6.5929 6.8415 6.8415 7.0921 7.0921 7.3652 7.3652 10.9134 10.9134 11.3643 11.3643 12.4720 12.4720 12.6959 12.6959 k = 0.0000 0.0000 1.1639 ( 3882 PWs) bands (ev): -30.7557 -30.7557 -30.7543 -30.7543 -12.1470 -12.1470 -12.1438 -12.1438 -11.8051 -11.8051 -11.8028 -11.8028 -11.7392 -11.7392 -11.7269 -11.7269 -0.4628 -0.4628 -0.0368 -0.0368 1.7143 1.7143 2.2489 2.2489 5.0600 5.0600 5.2348 5.2348 6.6194 6.6194 6.8791 6.8791 7.0227 7.0227 7.2975 7.2975 10.9579 10.9579 11.3217 11.3217 12.5148 12.5148 12.7297 12.7297 k = 0.0000 0.0000 1.1867 ( 3882 PWs) bands (ev): -30.7555 -30.7555 -30.7544 -30.7544 -12.1468 -12.1468 -12.1444 -12.1444 -11.8051 -11.8051 -11.8034 -11.8034 -11.7376 -11.7376 -11.7284 -11.7284 -0.4102 -0.4102 -0.0909 -0.0909 1.7790 1.7790 2.1803 2.1803 5.0880 5.0880 5.2197 5.2197 6.6518 6.6518 6.9194 6.9194 6.9570 6.9570 7.2333 7.2333 11.0030 11.0030 11.2777 11.2777 12.5602 12.5602 12.7450 12.7450 k = 0.0000 0.0000 1.2095 ( 3886 PWs) bands (ev): -30.7553 -30.7553 -30.7546 -30.7546 -12.1466 -12.1466 -12.1450 -12.1450 -11.8051 -11.8051 -11.8040 -11.8040 -11.7361 -11.7361 -11.7299 -11.7299 -0.3574 -0.3574 -0.1447 -0.1447 1.8444 1.8444 2.1121 2.1121 5.1145 5.1145 5.2025 5.2025 6.6899 6.6899 6.8938 6.8938 6.9642 6.9642 7.1727 7.1727 11.0487 11.0487 11.2327 11.2327 12.6063 12.6063 12.7418 12.7418 k = 0.0000 0.0000 1.2323 ( 3890 PWs) bands (ev): -30.7551 -30.7551 -30.7547 -30.7547 -12.1462 -12.1462 -12.1455 -12.1455 -11.8050 -11.8050 -11.8044 -11.8044 -11.7345 -11.7345 -11.7315 -11.7315 -0.3046 -0.3046 -0.1982 -0.1982 1.9105 1.9105 2.0444 2.0444 5.1393 5.1393 5.1834 5.1834 6.7335 6.7335 6.8358 6.8358 7.0112 7.0112 7.1155 7.1155 11.0948 11.0948 11.1870 11.1870 12.6509 12.6509 12.7225 12.7225 k = 0.0000 0.0000 1.2552 ( 3896 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1459 -12.1459 -12.1459 -12.1459 -11.8048 -11.8048 -11.8048 -11.8048 -11.7330 -11.7330 -11.7330 -11.7330 -0.2515 -0.2515 -0.2515 -0.2515 1.9771 1.9771 1.9772 1.9772 5.1623 5.1623 5.1623 5.1623 6.7822 6.7822 6.7822 6.7822 7.0616 7.0616 7.0617 7.0617 11.1410 11.1410 11.1410 11.1410 12.6909 12.6909 12.6909 12.6909 k = 0.0000 0.0000 1.2552 ( 3896 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1459 -12.1459 -12.1459 -12.1459 -11.8048 -11.8048 -11.8048 -11.8048 -11.7330 -11.7330 -11.7330 -11.7330 -0.2515 -0.2515 -0.2515 -0.2515 1.9771 1.9771 1.9772 1.9772 5.1623 5.1623 5.1623 5.1623 6.7822 6.7822 6.7822 6.7822 7.0616 7.0616 7.0617 7.0617 11.1410 11.1410 11.1410 11.1410 12.6909 12.6909 12.6909 12.6909 k =-0.0079 0.0181 1.2552 ( 3888 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1460 -12.1460 -12.1457 -12.1457 -11.8050 -11.8050 -11.8044 -11.8044 -11.7331 -11.7331 -11.7329 -11.7329 -0.2526 -0.2526 -0.2526 -0.2526 1.9782 1.9782 1.9786 1.9786 5.1622 5.1622 5.1623 5.1623 6.7781 6.7781 6.7807 6.7807 7.0651 7.0651 7.0672 7.0672 11.1398 11.1398 11.1401 11.1401 12.6933 12.6933 12.6935 12.6935 k =-0.0157 0.0362 1.2552 ( 3888 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1461 -12.1461 -12.1455 -12.1455 -11.8051 -11.8051 -11.8041 -11.8041 -11.7332 -11.7332 -11.7328 -11.7328 -0.2558 -0.2558 -0.2557 -0.2557 1.9817 1.9817 1.9825 1.9825 5.1620 5.1620 5.1623 5.1623 6.7690 6.7690 6.7739 6.7739 7.0771 7.0771 7.0810 7.0810 11.1366 11.1366 11.1373 11.1373 12.7006 12.7006 12.7011 12.7011 k =-0.0236 0.0543 1.2552 ( 3892 PWs) bands (ev): -30.7550 -30.7550 -30.7550 -30.7550 -12.1462 -12.1462 -12.1452 -12.1452 -11.8053 -11.8053 -11.8036 -11.8036 -11.7333 -11.7333 -11.7327 -11.7327 -0.2611 -0.2611 -0.2610 -0.2610 1.9877 1.9877 1.9888 1.9888 5.1617 5.1617 5.1621 5.1621 6.7564 6.7564 6.7631 6.7631 7.0964 7.0964 7.1016 7.1016 11.1316 11.1316 11.1327 11.1327 12.7127 12.7127 12.7134 12.7134 k =-0.0314 0.0724 1.2552 ( 3888 PWs) bands (ev): -30.7550 -30.7550 -30.7550 -30.7550 -12.1462 -12.1462 -12.1449 -12.1449 -11.8053 -11.8053 -11.8031 -11.8031 -11.7334 -11.7334 -11.7326 -11.7326 -0.2685 -0.2685 -0.2684 -0.2684 1.9962 1.9962 1.9977 1.9977 5.1614 5.1614 5.1619 5.1619 6.7417 6.7417 6.7497 6.7497 7.1214 7.1214 7.1274 7.1274 11.1253 11.1253 11.1267 11.1267 12.7291 12.7291 12.7300 12.7300 k =-0.0393 0.0905 1.2552 ( 3888 PWs) bands (ev): -30.7550 -30.7550 -30.7550 -30.7550 -12.1462 -12.1462 -12.1446 -12.1446 -11.8053 -11.8053 -11.8026 -11.8026 -11.7334 -11.7334 -11.7325 -11.7325 -0.2780 -0.2780 -0.2779 -0.2779 2.0071 2.0071 2.0089 2.0089 5.1609 5.1609 5.1616 5.1616 6.7263 6.7263 6.7352 6.7352 7.1508 7.1508 7.1573 7.1573 11.1180 11.1180 11.1198 11.1198 12.7494 12.7494 12.7505 12.7505 k =-0.0472 0.1086 1.2552 ( 3876 PWs) bands (ev): -30.7551 -30.7551 -30.7551 -30.7551 -12.1460 -12.1460 -12.1441 -12.1441 -11.8051 -11.8051 -11.8019 -11.8019 -11.7335 -11.7335 -11.7323 -11.7323 -0.2895 -0.2895 -0.2893 -0.2893 2.0205 2.0205 2.0226 2.0226 5.1603 5.1603 5.1611 5.1611 6.7109 6.7109 6.7206 6.7206 7.1835 7.1835 7.1902 7.1902 11.1103 11.1103 11.1124 11.1124 12.7730 12.7730 12.7743 12.7743 k =-0.0472 0.1086 1.2552 ( 3876 PWs) bands (ev): -30.7551 -30.7551 -30.7551 -30.7551 -12.1460 -12.1460 -12.1441 -12.1441 -11.8051 -11.8051 -11.8019 -11.8019 -11.7335 -11.7335 -11.7323 -11.7323 -0.2895 -0.2895 -0.2893 -0.2893 2.0205 2.0205 2.0226 2.0226 5.1603 5.1603 5.1611 5.1611 6.7109 6.7109 6.7206 6.7206 7.1835 7.1835 7.1902 7.1902 11.1103 11.1103 11.1124 11.1124 12.7730 12.7730 12.7743 12.7743 k =-0.0534 0.1231 1.2394 ( 3874 PWs) bands (ev): -30.7552 -30.7552 -30.7550 -30.7550 -12.1460 -12.1460 -12.1438 -12.1438 -11.8050 -11.8050 -11.8013 -11.8013 -11.7341 -11.7341 -11.7316 -11.7316 -0.3349 -0.3349 -0.2651 -0.2651 1.9865 1.9865 2.0819 2.0819 5.1464 5.1464 5.1730 5.1730 6.6661 6.6661 6.7447 6.7447 7.1851 7.1851 7.2461 7.2461 11.0723 11.0723 11.1386 11.1386 12.7753 12.7753 12.8089 12.8089 k =-0.0597 0.1375 1.2236 ( 3876 PWs) bands (ev): -30.7554 -30.7554 -30.7549 -30.7549 -12.1459 -12.1459 -12.1433 -12.1433 -11.8048 -11.8048 -11.8007 -11.8007 -11.7351 -11.7351 -11.7306 -11.7306 -0.3805 -0.3805 -0.2427 -0.2427 1.9526 1.9526 2.1446 2.1446 5.1319 5.1319 5.1832 5.1832 6.6193 6.6193 6.7770 6.7770 7.1881 7.1881 7.3058 7.3058 11.0334 11.0334 11.1665 11.1665 12.7782 12.7782 12.8352 12.8352 k =-0.0660 0.1520 1.2078 ( 3879 PWs) bands (ev): -30.7556 -30.7556 -30.7549 -30.7549 -12.1458 -12.1458 -12.1428 -12.1428 -11.8046 -11.8046 -11.7999 -11.7999 -11.7361 -11.7361 -11.7296 -11.7296 -0.4262 -0.4262 -0.2222 -0.2222 1.9197 1.9197 2.2096 2.2096 5.1175 5.1175 5.1910 5.1910 6.5755 6.5755 6.8135 6.8135 7.1954 7.1954 7.3656 7.3656 10.9954 10.9954 11.1954 11.1954 12.7827 12.7827 12.8504 12.8504 k =-0.0723 0.1665 1.1920 ( 3881 PWs) bands (ev): -30.7558 -30.7558 -30.7548 -30.7548 -12.1457 -12.1457 -12.1422 -12.1422 -11.8042 -11.8042 -11.7991 -11.7991 -11.7371 -11.7371 -11.7285 -11.7285 -0.4717 -0.4717 -0.2038 -0.2038 1.8878 1.8878 2.2769 2.2769 5.1033 5.1033 5.1962 5.1962 6.5352 6.5352 6.8541 6.8541 7.2067 7.2067 7.4251 7.4251 10.9588 10.9588 11.2254 11.2254 12.7895 12.7895 12.8528 12.8528 k =-0.0786 0.1810 1.1762 ( 3879 PWs) bands (ev): -30.7560 -30.7560 -30.7548 -30.7548 -12.1455 -12.1455 -12.1416 -12.1416 -11.8038 -11.8038 -11.7982 -11.7982 -11.7380 -11.7380 -11.7274 -11.7274 -0.5170 -0.5170 -0.1873 -0.1873 1.8567 1.8567 2.3464 2.3464 5.0895 5.0895 5.1985 5.1985 6.4986 6.4986 6.8987 6.8987 7.2218 7.2218 7.4838 7.4838 10.9243 10.9243 11.2565 11.2565 12.7986 12.7986 12.8421 12.8421 k =-0.0849 0.1955 1.1604 ( 3881 PWs) bands (ev): -30.7562 -30.7562 -30.7548 -30.7548 -12.1453 -12.1453 -12.1409 -12.1409 -11.8033 -11.8033 -11.7972 -11.7972 -11.7389 -11.7389 -11.7263 -11.7263 -0.5619 -0.5619 -0.1727 -0.1727 1.8264 1.8264 2.4179 2.4179 5.0763 5.0763 5.1979 5.1979 6.4662 6.4662 6.9472 6.9472 7.2405 7.2405 7.5413 7.5413 10.8924 10.8924 11.2889 11.2889 12.8099 12.8099 12.8189 12.8189 k =-0.0912 0.2099 1.1446 ( 3880 PWs) bands (ev): -30.7564 -30.7564 -30.7548 -30.7548 -12.1451 -12.1451 -12.1402 -12.1402 -11.8028 -11.8028 -11.7962 -11.7962 -11.7398 -11.7398 -11.7252 -11.7252 -0.6063 -0.6063 -0.1600 -0.1600 1.7969 1.7969 2.4914 2.4914 5.0640 5.0640 5.1941 5.1941 6.4381 6.4381 6.9996 6.9996 7.2628 7.2628 7.5972 7.5972 10.8640 10.8640 11.3225 11.3225 12.7843 12.7843 12.8235 12.8235 k =-0.0975 0.2244 1.1289 ( 3882 PWs) bands (ev): -30.7567 -30.7567 -30.7548 -30.7548 -12.1448 -12.1448 -12.1396 -12.1396 -11.8022 -11.8022 -11.7952 -11.7952 -11.7406 -11.7406 -11.7242 -11.7242 -0.6500 -0.6500 -0.1491 -0.1491 1.7680 1.7680 2.5666 2.5666 5.0527 5.0527 5.1871 5.1871 6.4146 6.4146 7.0558 7.0558 7.2884 7.2884 7.6509 7.6509 10.8397 10.8397 11.3572 11.3572 12.7405 12.7405 12.8384 12.8384 k =-0.1038 0.2389 1.1131 ( 3878 PWs) bands (ev): -30.7569 -30.7569 -30.7548 -30.7548 -12.1445 -12.1445 -12.1389 -12.1389 -11.8015 -11.8015 -11.7941 -11.7941 -11.7414 -11.7414 -11.7230 -11.7230 -0.6929 -0.6929 -0.1399 -0.1399 1.7399 1.7399 2.6433 2.6433 5.0427 5.0427 5.1769 5.1769 6.3955 6.3955 7.1155 7.1155 7.3172 7.3172 7.7020 7.7020 10.8201 10.8201 11.3931 11.3931 12.6892 12.6892 12.8526 12.8526 k =-0.1100 0.2534 1.0973 ( 3884 PWs) bands (ev): -30.7571 -30.7571 -30.7548 -30.7548 -12.1442 -12.1442 -12.1382 -12.1382 -11.8008 -11.8008 -11.7931 -11.7931 -11.7422 -11.7422 -11.7219 -11.7219 -0.7349 -0.7349 -0.1323 -0.1323 1.7124 1.7124 2.7212 2.7212 5.0342 5.0342 5.1637 5.1637 6.3807 6.3807 7.1788 7.1788 7.3491 7.3491 7.7501 7.7501 10.8058 10.8058 11.4300 11.4300 12.6319 12.6319 12.8574 12.8574 k =-0.1163 0.2679 1.0815 ( 3880 PWs) bands (ev): -30.7574 -30.7574 -30.7549 -30.7549 -12.1439 -12.1439 -12.1375 -12.1375 -11.8000 -11.8000 -11.7920 -11.7920 -11.7428 -11.7428 -11.7208 -11.7208 -0.7760 -0.7760 -0.1262 -0.1262 1.6857 1.6857 2.8000 2.8000 5.0277 5.0277 5.1477 5.1477 6.3702 6.3702 7.2453 7.2453 7.3841 7.3841 7.7949 7.7949 10.7974 10.7974 11.4676 11.4676 12.5700 12.5700 12.8047 12.8047 k =-0.1226 0.2824 1.0657 ( 3884 PWs) bands (ev): -30.7576 -30.7576 -30.7549 -30.7549 -12.1435 -12.1435 -12.1368 -12.1368 -11.7992 -11.7992 -11.7910 -11.7910 -11.7434 -11.7434 -11.7197 -11.7197 -0.8160 -0.8160 -0.1216 -0.1216 1.6595 1.6595 2.8793 2.8793 5.0234 5.0234 5.1291 5.1291 6.3635 6.3635 7.3149 7.3149 7.4219 7.4219 7.8360 7.8360 10.7953 10.7953 11.5058 11.5058 12.5048 12.5048 12.6600 12.6600 k =-0.1289 0.2968 1.0499 ( 3886 PWs) bands (ev): -30.7578 -30.7578 -30.7549 -30.7549 -12.1432 -12.1432 -12.1361 -12.1361 -11.7984 -11.7984 -11.7900 -11.7900 -11.7438 -11.7438 -11.7185 -11.7185 -0.8549 -0.8549 -0.1182 -0.1182 1.6341 1.6341 2.9587 2.9587 5.0216 5.0216 5.1083 5.1083 6.3604 6.3604 7.3875 7.3875 7.4624 7.4624 7.8731 7.8731 10.8001 10.8001 11.5443 11.5443 12.4369 12.4369 12.4879 12.4879 k =-0.1352 0.3113 1.0341 ( 3884 PWs) bands (ev): -30.7581 -30.7581 -30.7550 -30.7550 -12.1428 -12.1428 -12.1355 -12.1355 -11.7976 -11.7976 -11.7890 -11.7890 -11.7442 -11.7442 -11.7173 -11.7173 -0.8926 -0.8926 -0.1160 -0.1160 1.6094 1.6094 3.0377 3.0377 5.0228 5.0228 5.0856 5.0856 6.3603 6.3603 7.4627 7.4627 7.5057 7.5057 7.9061 7.9061 10.8119 10.8119 11.5827 11.5827 12.3080 12.3080 12.3680 12.3680 k =-0.1415 0.3258 1.0183 ( 3883 PWs) bands (ev): -30.7583 -30.7583 -30.7550 -30.7550 -12.1425 -12.1425 -12.1348 -12.1348 -11.7967 -11.7967 -11.7881 -11.7881 -11.7444 -11.7444 -11.7161 -11.7161 -0.9290 -0.9290 -0.1149 -0.1149 1.5854 1.5854 3.1157 3.1157 5.0273 5.0273 5.0616 5.0616 6.3629 6.3629 7.5401 7.5401 7.5516 7.5516 7.9348 7.9348 10.8309 10.8309 11.6205 11.6205 12.1256 12.1256 12.2977 12.2977 k =-0.1478 0.3403 1.0025 ( 3881 PWs) bands (ev): -30.7585 -30.7585 -30.7551 -30.7551 -12.1421 -12.1421 -12.1342 -12.1342 -11.7958 -11.7958 -11.7872 -11.7872 -11.7445 -11.7445 -11.7149 -11.7149 -0.9640 -0.9640 -0.1146 -0.1146 1.5621 1.5621 3.1923 3.1923 5.0337 5.0337 5.0384 5.0384 6.3678 6.3678 7.5993 7.5993 7.6205 7.6205 7.9592 7.9592 10.8571 10.8571 11.6569 11.6569 11.9422 11.9422 12.2276 12.2276 k =-0.1541 0.3548 0.9868 ( 3886 PWs) bands (ev): -30.7588 -30.7588 -30.7552 -30.7552 -12.1418 -12.1418 -12.1336 -12.1336 -11.7950 -11.7950 -11.7865 -11.7865 -11.7446 -11.7446 -11.7137 -11.7137 -0.9976 -0.9976 -0.1152 -0.1152 1.5397 1.5397 3.2666 3.2666 5.0103 5.0103 5.0487 5.0487 6.3744 6.3744 7.6497 7.6497 7.7021 7.7021 7.9795 7.9795 10.8902 10.8902 11.6906 11.6906 11.7592 11.7592 12.1591 12.1591 k =-0.1604 0.3693 0.9710 ( 3880 PWs) bands (ev): -30.7590 -30.7590 -30.7552 -30.7552 -12.1415 -12.1415 -12.1331 -12.1331 -11.7941 -11.7941 -11.7858 -11.7858 -11.7444 -11.7444 -11.7125 -11.7125 -1.0297 -1.0297 -0.1165 -0.1165 1.5181 1.5181 3.3382 3.3382 4.9842 4.9842 5.0659 5.0659 6.3825 6.3825 7.7021 7.7021 7.7853 7.7853 7.9960 7.9960 10.9296 10.9296 11.5776 11.5776 11.7199 11.7199 12.0945 12.0945 k =-0.1667 0.3837 0.9552 ( 3880 PWs) bands (ev): -30.7592 -30.7592 -30.7553 -30.7553 -12.1412 -12.1412 -12.1325 -12.1325 -11.7933 -11.7933 -11.7852 -11.7852 -11.7442 -11.7442 -11.7113 -11.7113 -1.0604 -1.0604 -0.1183 -0.1183 1.4973 1.4973 3.4064 3.4064 4.9580 4.9580 5.0883 5.0883 6.3917 6.3917 7.7563 7.7563 7.8691 7.8691 8.0094 8.0094 10.9733 10.9733 11.4006 11.4006 11.7394 11.7394 12.0382 12.0382 k =-0.1729 0.3982 0.9394 ( 3881 PWs) bands (ev): -30.7594 -30.7594 -30.7554 -30.7554 -12.1409 -12.1409 -12.1320 -12.1320 -11.7925 -11.7925 -11.7847 -11.7847 -11.7438 -11.7438 -11.7101 -11.7101 -1.0895 -1.0895 -0.1206 -0.1206 1.4774 1.4774 3.4706 3.4706 4.9321 4.9321 5.1160 5.1160 6.4016 6.4016 7.8120 7.8120 7.9509 7.9509 8.0223 8.0223 11.0123 11.0123 11.2373 11.2373 11.7417 11.7417 11.9983 11.9983 k =-0.1792 0.4127 0.9236 ( 3877 PWs) bands (ev): -30.7596 -30.7596 -30.7554 -30.7554 -12.1406 -12.1406 -12.1315 -12.1315 -11.7917 -11.7917 -11.7843 -11.7843 -11.7434 -11.7434 -11.7089 -11.7089 -1.1170 -1.1170 -0.1233 -0.1233 1.4585 1.4585 3.5303 3.5303 4.9068 4.9068 5.1493 5.1493 6.4119 6.4119 7.8690 7.8690 8.0061 8.0061 8.0592 8.0592 10.9805 10.9805 11.1541 11.1541 11.7190 11.7190 11.9827 11.9827 k =-0.1855 0.4272 0.9078 ( 3887 PWs) bands (ev): -30.7598 -30.7598 -30.7555 -30.7555 -12.1404 -12.1404 -12.1311 -12.1311 -11.7911 -11.7911 -11.7840 -11.7840 -11.7429 -11.7429 -11.7078 -11.7078 -1.1429 -1.1429 -0.1263 -0.1263 1.4406 1.4406 3.5850 3.5850 4.8822 4.8822 5.1881 5.1881 6.4224 6.4224 7.9270 7.9270 8.0171 8.0171 8.1379 8.1379 10.8376 10.8376 11.1913 11.1913 11.6736 11.6736 11.9889 11.9889 k =-0.1918 0.4417 0.8920 ( 3889 PWs) bands (ev): -30.7600 -30.7600 -30.7556 -30.7556 -12.1402 -12.1402 -12.1307 -12.1307 -11.7904 -11.7904 -11.7837 -11.7837 -11.7422 -11.7422 -11.7067 -11.7067 -1.1671 -1.1671 -0.1295 -0.1295 1.4237 1.4237 3.6345 3.6345 4.8586 4.8586 5.2323 5.2323 6.4329 6.4329 7.9855 7.9855 8.0190 8.0190 8.2230 8.2230 10.6762 10.6762 11.2568 11.2568 11.6152 11.6152 12.0076 12.0076 k =-0.1981 0.4561 0.8762 ( 3892 PWs) bands (ev): -30.7602 -30.7602 -30.7556 -30.7556 -12.1399 -12.1399 -12.1304 -12.1304 -11.7898 -11.7898 -11.7835 -11.7835 -11.7416 -11.7416 -11.7056 -11.7056 -1.1896 -1.1896 -0.1328 -0.1328 1.4078 1.4078 3.6786 3.6786 4.8362 4.8362 5.2813 5.2813 6.4432 6.4432 8.0177 8.0177 8.0441 8.0441 8.3087 8.3087 10.5155 10.5155 11.3312 11.3312 11.5510 11.5510 12.0317 12.0317 k =-0.2044 0.4706 0.8604 ( 3890 PWs) bands (ev): -30.7603 -30.7603 -30.7557 -30.7557 -12.1397 -12.1397 -12.1300 -12.1300 -11.7893 -11.7893 -11.7833 -11.7833 -11.7409 -11.7409 -11.7045 -11.7045 -1.2104 -1.2104 -0.1361 -0.1361 1.3931 1.3931 3.7175 3.7175 4.8150 4.8150 5.3345 5.3345 6.4531 6.4531 8.0144 8.0144 8.1022 8.1022 8.3936 8.3936 10.3593 10.3593 11.4108 11.4108 11.4849 11.4849 12.0579 12.0579 k =-0.2107 0.4851 0.8447 ( 3884 PWs) bands (ev): -30.7605 -30.7605 -30.7557 -30.7557 -12.1396 -12.1396 -12.1297 -12.1297 -11.7888 -11.7888 -11.7831 -11.7831 -11.7402 -11.7402 -11.7035 -11.7035 -1.2295 -1.2295 -0.1393 -0.1393 1.3795 1.3795 3.7513 3.7513 4.7954 4.7954 5.3910 5.3910 6.4625 6.4625 8.0096 8.0096 8.1594 8.1594 8.4769 8.4769 10.2090 10.2090 11.4184 11.4184 11.4949 11.4949 12.0843 12.0843 k =-0.2170 0.4996 0.8289 ( 3888 PWs) bands (ev): -30.7606 -30.7606 -30.7558 -30.7558 -12.1394 -12.1394 -12.1295 -12.1295 -11.7885 -11.7885 -11.7830 -11.7830 -11.7395 -11.7395 -11.7025 -11.7025 -1.2468 -1.2468 -0.1425 -0.1425 1.3671 1.3671 3.7802 3.7802 4.7772 4.7772 5.4494 5.4494 6.4713 6.4713 8.0038 8.0038 8.2149 8.2149 8.5580 8.5580 10.0660 10.0660 11.3541 11.3541 11.5807 11.5807 12.1099 12.1099 k =-0.2233 0.5141 0.8131 ( 3881 PWs) bands (ev): -30.7608 -30.7608 -30.7558 -30.7558 -12.1392 -12.1392 -12.1292 -12.1292 -11.7882 -11.7882 -11.7828 -11.7828 -11.7388 -11.7388 -11.7016 -11.7016 -1.2624 -1.2624 -0.1454 -0.1454 1.3559 1.3559 3.8047 3.8047 4.7608 4.7608 5.5085 5.5085 6.4794 6.4794 7.9972 7.9972 8.2680 8.2680 8.6362 8.6362 9.9311 9.9311 11.2925 11.2925 11.6675 11.6675 12.1340 12.1340 k =-0.2296 0.5286 0.7973 ( 3881 PWs) bands (ev): -30.7609 -30.7609 -30.7559 -30.7559 -12.1391 -12.1391 -12.1290 -12.1290 -11.7879 -11.7879 -11.7827 -11.7827 -11.7381 -11.7381 -11.7009 -11.7009 -1.2761 -1.2761 -0.1482 -0.1482 1.3460 1.3460 3.8251 3.8251 4.7461 4.7461 5.5667 5.5667 6.4866 6.4866 7.9904 7.9904 8.3179 8.3179 8.7109 8.7109 9.8054 9.8054 11.2347 11.2347 11.7535 11.7535 12.1563 12.1563 k =-0.2358 0.5430 0.7815 ( 3879 PWs) bands (ev): -30.7610 -30.7610 -30.7559 -30.7559 -12.1390 -12.1390 -12.1288 -12.1288 -11.7877 -11.7877 -11.7826 -11.7826 -11.7376 -11.7376 -11.7001 -11.7001 -1.2881 -1.2881 -0.1507 -0.1507 1.3373 1.3373 3.8419 3.8419 4.7332 4.7332 5.6224 5.6224 6.4931 6.4931 7.9835 7.9835 8.3639 8.3639 8.7814 8.7814 9.6898 9.6898 11.1818 11.1818 11.8353 11.8353 12.1764 12.1764 k =-0.2421 0.5575 0.7657 ( 3881 PWs) bands (ev): -30.7611 -30.7611 -30.7560 -30.7560 -12.1389 -12.1389 -12.1287 -12.1287 -11.7876 -11.7876 -11.7824 -11.7824 -11.7371 -11.7371 -11.6995 -11.6995 -1.2982 -1.2982 -0.1528 -0.1528 1.3299 1.3299 3.8555 3.8555 4.7222 4.7222 5.6736 5.6736 6.4985 6.4985 7.9769 7.9769 8.4048 8.4048 8.8472 8.8472 9.5851 9.5851 11.1347 11.1347 11.9085 11.9085 12.1940 12.1940 k =-0.2484 0.5720 0.7499 ( 3887 PWs) bands (ev): -30.7612 -30.7612 -30.7560 -30.7560 -12.1389 -12.1389 -12.1286 -12.1286 -11.7875 -11.7875 -11.7823 -11.7823 -11.7366 -11.7366 -11.6991 -11.6991 -1.3065 -1.3065 -0.1546 -0.1546 1.3239 1.3239 3.8660 3.8660 4.7132 4.7132 5.7187 5.7187 6.5031 6.5031 7.9709 7.9709 8.4399 8.4399 8.9078 8.9078 9.4921 9.4921 11.0946 11.0946 11.9660 11.9660 12.2089 12.2089 k =-0.2547 0.5865 0.7341 ( 3885 PWs) bands (ev): -30.7612 -30.7612 -30.7560 -30.7560 -12.1388 -12.1388 -12.1285 -12.1285 -11.7875 -11.7875 -11.7823 -11.7823 -11.7363 -11.7363 -11.6987 -11.6987 -1.3130 -1.3130 -0.1561 -0.1561 1.3191 1.3191 3.8740 3.8740 4.7061 4.7061 5.7559 5.7559 6.5067 6.5067 7.9658 7.9658 8.4683 8.4683 8.9627 8.9627 9.4117 9.4117 11.0622 11.0622 12.0022 12.0022 12.2207 12.2207 k =-0.2610 0.6010 0.7183 ( 3875 PWs) bands (ev): -30.7612 -30.7612 -30.7560 -30.7560 -12.1388 -12.1388 -12.1284 -12.1284 -11.7874 -11.7874 -11.7822 -11.7822 -11.7360 -11.7360 -11.6983 -11.6983 -1.3176 -1.3176 -0.1571 -0.1571 1.3157 1.3157 3.8795 3.8795 4.7010 4.7010 5.7838 5.7838 6.5092 6.5092 7.9619 7.9619 8.4892 8.4892 9.0104 9.0104 9.3457 9.3457 11.0384 11.0384 12.0187 12.0187 12.2293 12.2293 k =-0.2673 0.6154 0.7026 ( 3877 PWs) bands (ev): -30.7613 -30.7613 -30.7560 -30.7560 -12.1387 -12.1387 -12.1284 -12.1284 -11.7874 -11.7874 -11.7821 -11.7821 -11.7358 -11.7358 -11.6982 -11.6982 -1.3204 -1.3204 -0.1578 -0.1578 1.3137 1.3137 3.8827 3.8827 4.6979 4.6979 5.8010 5.8010 6.5108 6.5108 7.9594 7.9594 8.5020 8.5020 9.0466 9.0466 9.2983 9.2983 11.0238 11.0238 12.0237 12.0237 12.2346 12.2346 k =-0.2736 0.6299 0.6868 ( 3872 PWs) bands (ev): -30.7613 -30.7613 -30.7560 -30.7560 -12.1387 -12.1387 -12.1283 -12.1283 -11.7874 -11.7874 -11.7821 -11.7821 -11.7358 -11.7358 -11.6981 -11.6981 -1.3213 -1.3213 -0.1580 -0.1580 1.3130 1.3130 3.8838 3.8838 4.6969 4.6969 5.8068 5.8068 6.5113 6.5113 7.9586 7.9586 8.5063 8.5063 9.0613 9.0613 9.2799 9.2799 11.0189 11.0189 12.0245 12.0245 12.2363 12.2364 k =-0.2736 0.6299 0.6868 ( 3872 PWs) bands (ev): -30.7613 -30.7613 -30.7560 -30.7560 -12.1387 -12.1387 -12.1283 -12.1283 -11.7874 -11.7874 -11.7821 -11.7821 -11.7358 -11.7358 -11.6981 -11.6981 -1.3213 -1.3213 -0.1580 -0.1580 1.3130 1.3130 3.8838 3.8838 4.6969 4.6969 5.8068 5.8068 6.5113 6.5113 7.9586 7.9586 8.5063 8.5063 9.0613 9.0613 9.2799 9.2799 11.0189 11.0189 12.0245 12.0245 12.2363 12.2364 k =-0.2672 0.6153 0.6708 ( 3876 PWs) bands (ev): -30.7614 -30.7614 -30.7559 -30.7559 -12.1394 -12.1394 -12.1284 -12.1284 -11.7882 -11.7882 -11.7823 -11.7823 -11.7361 -11.7361 -11.6973 -11.6973 -1.3290 -1.3290 -0.0779 -0.0779 1.2332 1.2332 3.8501 3.8501 4.7026 4.7026 5.8074 5.8074 6.5350 6.5350 7.9883 7.9883 8.4557 8.4557 9.1401 9.1401 9.2861 9.2861 10.9452 10.9452 11.9996 11.9996 12.1786 12.1786 k =-0.2609 0.6006 0.6548 ( 3872 PWs) bands (ev): -30.7615 -30.7615 -30.7557 -30.7557 -12.1399 -12.1399 -12.1284 -12.1284 -11.7891 -11.7891 -11.7823 -11.7823 -11.7364 -11.7364 -11.6965 -11.6965 -1.3400 -1.3400 0.0028 0.0028 1.1571 1.1571 3.8159 3.8159 4.7114 4.7114 5.8083 5.8083 6.5613 6.5613 8.0236 8.0236 8.4064 8.4064 9.2204 9.2204 9.2905 9.2905 10.8727 10.8727 11.9663 11.9663 12.1236 12.1236 k =-0.2545 0.5860 0.6389 ( 3872 PWs) bands (ev): -30.7616 -30.7616 -30.7556 -30.7556 -12.1405 -12.1405 -12.1281 -12.1281 -11.7899 -11.7899 -11.7821 -11.7821 -11.7368 -11.7368 -11.6957 -11.6957 -1.3542 -1.3542 0.0840 0.0840 1.0847 1.0847 3.7817 3.7817 4.7236 4.7236 5.8096 5.8096 6.5900 6.5900 8.0643 8.0643 8.3586 8.3586 9.2927 9.2927 9.3026 9.3026 10.8019 10.8019 11.9268 11.9268 12.0717 12.0717 k =-0.2481 0.5713 0.6229 ( 3872 PWs) bands (ev): -30.7617 -30.7617 -30.7554 -30.7554 -12.1409 -12.1409 -12.1278 -12.1278 -11.7906 -11.7906 -11.7817 -11.7817 -11.7372 -11.7372 -11.6949 -11.6949 -1.3717 -1.3717 0.1654 0.1654 1.0160 1.0160 3.7480 3.7480 4.7394 4.7394 5.8112 5.8112 6.6208 6.6208 8.1100 8.1100 8.3121 8.3121 9.2936 9.2936 9.3854 9.3854 10.7330 10.7330 11.8832 11.8832 12.0228 12.0228 k =-0.2418 0.5567 0.6069 ( 3876 PWs) bands (ev): -30.7618 -30.7618 -30.7553 -30.7553 -12.1413 -12.1413 -12.1272 -12.1272 -11.7914 -11.7914 -11.7811 -11.7811 -11.7376 -11.7376 -11.6942 -11.6942 -1.3923 -1.3923 0.2467 0.2467 0.9511 0.9511 3.7152 3.7152 4.7590 4.7590 5.8131 5.8131 6.6534 6.6534 8.1606 8.1606 8.2669 8.2669 9.2924 9.2924 9.4697 9.4697 10.6664 10.6664 11.8376 11.8376 11.9772 11.9772 k =-0.2354 0.5420 0.5909 ( 3880 PWs) bands (ev): -30.7620 -30.7620 -30.7552 -30.7552 -12.1417 -12.1417 -12.1265 -12.1265 -11.7920 -11.7920 -11.7804 -11.7804 -11.7381 -11.7381 -11.6935 -11.6935 -1.4161 -1.4161 0.3277 0.3277 0.8897 0.8897 3.6841 3.6841 4.7826 4.7826 5.8153 5.8153 6.6876 6.6876 8.2156 8.2156 8.2230 8.2230 9.2892 9.2892 9.5551 9.5551 10.6022 10.6022 11.7914 11.7914 11.9349 11.9349 k =-0.2290 0.5274 0.5750 ( 3880 PWs) bands (ev): -30.7622 -30.7622 -30.7551 -30.7551 -12.1420 -12.1420 -12.1257 -12.1257 -11.7925 -11.7925 -11.7795 -11.7795 -11.7385 -11.7385 -11.6927 -11.6927 -1.4430 -1.4430 0.4078 0.4078 0.8319 0.8319 3.6551 3.6551 4.8102 4.8102 5.8179 5.8179 6.7229 6.7229 8.1803 8.1803 8.2747 8.2747 9.2841 9.2841 9.6414 9.6414 10.5409 10.5409 11.7460 11.7460 11.8960 11.8960 k =-0.2227 0.5127 0.5590 ( 3880 PWs) bands (ev): -30.7623 -30.7623 -30.7550 -30.7550 -12.1422 -12.1422 -12.1246 -12.1246 -11.7930 -11.7930 -11.7785 -11.7785 -11.7389 -11.7389 -11.6921 -11.6921 -1.4726 -1.4726 0.4868 0.4868 0.7774 0.7774 3.6289 3.6289 4.8420 4.8420 5.8208 5.8208 6.7592 6.7592 8.1389 8.1389 8.3374 8.3374 9.2772 9.2772 9.7283 9.7283 10.4824 10.4824 11.7021 11.7021 11.8605 11.8605 k =-0.2163 0.4981 0.5430 ( 3878 PWs) bands (ev): -30.7625 -30.7625 -30.7550 -30.7550 -12.1424 -12.1424 -12.1235 -12.1235 -11.7934 -11.7934 -11.7773 -11.7773 -11.7392 -11.7392 -11.6914 -11.6914 -1.5049 -1.5049 0.5641 0.5641 0.7261 0.7261 3.6061 3.6061 4.8780 4.8780 5.8239 5.8239 6.7961 6.7961 8.0987 8.0987 8.4033 8.4033 9.2688 9.2688 9.8158 9.8158 10.4270 10.4270 11.6607 11.6607 11.8285 11.8285 k =-0.2100 0.4834 0.5271 ( 3882 PWs) bands (ev): -30.7627 -30.7627 -30.7549 -30.7549 -12.1425 -12.1425 -12.1222 -12.1222 -11.7937 -11.7937 -11.7761 -11.7761 -11.7396 -11.7396 -11.6908 -11.6908 -1.5396 -1.5396 0.6394 0.6394 0.6779 0.6779 3.5875 3.5875 4.9182 4.9182 5.8273 5.8273 6.8334 6.8334 8.0597 8.0597 8.4715 8.4715 9.2594 9.2594 9.9035 9.9035 10.3749 10.3749 11.6221 11.6221 11.8001 11.8001 k =-0.2036 0.4688 0.5111 ( 3874 PWs) bands (ev): -30.7629 -30.7629 -30.7549 -30.7549 -12.1426 -12.1426 -12.1207 -12.1207 -11.7938 -11.7938 -11.7747 -11.7747 -11.7399 -11.7399 -11.6901 -11.6901 -1.5764 -1.5764 0.6325 0.6325 0.7121 0.7121 3.5736 3.5736 4.9627 4.9627 5.8309 5.8309 6.8709 6.8709 8.0219 8.0219 8.5413 8.5413 9.2495 9.2495 9.9912 9.9912 10.3262 10.3262 11.5869 11.5869 11.7754 11.7754 k =-0.1972 0.4541 0.4951 ( 3870 PWs) bands (ev): -30.7631 -30.7631 -30.7548 -30.7548 -12.1426 -12.1426 -12.1192 -12.1192 -11.7939 -11.7939 -11.7732 -11.7732 -11.7402 -11.7402 -11.6895 -11.6895 -1.6151 -1.6151 0.5898 0.5898 0.7816 0.7816 3.5653 3.5653 5.0114 5.0114 5.8347 5.8347 6.9082 6.9082 7.9851 7.9851 8.6113 8.6113 9.2403 9.2403 10.0786 10.0786 10.2811 10.2811 11.5553 11.5553 11.7543 11.7543 k =-0.1909 0.4395 0.4791 ( 3868 PWs) bands (ev): -30.7634 -30.7634 -30.7548 -30.7548 -12.1425 -12.1425 -12.1176 -12.1176 -11.7940 -11.7940 -11.7716 -11.7716 -11.7405 -11.7405 -11.6890 -11.6890 -1.6554 -1.6554 0.5496 0.5496 0.8474 0.8474 3.5631 3.5631 5.0642 5.0642 5.8386 5.8386 6.9451 6.9451 7.9495 7.9495 8.6795 8.6795 9.2336 9.2336 10.1654 10.1654 10.2395 10.2395 11.5276 11.5276 11.7368 11.7368 k =-0.1845 0.4248 0.4632 ( 3872 PWs) bands (ev): -30.7636 -30.7636 -30.7548 -30.7548 -12.1424 -12.1424 -12.1159 -12.1159 -11.7939 -11.7939 -11.7699 -11.7699 -11.7407 -11.7407 -11.6884 -11.6884 -1.6970 -1.6970 0.5116 0.5116 0.9089 0.9089 3.5679 3.5679 5.1212 5.1212 5.8427 5.8427 6.9813 6.9813 7.9150 7.9150 8.7428 8.7428 9.2322 9.2322 10.2013 10.2013 10.2516 10.2516 11.5037 11.5037 11.7231 11.7231 k =-0.1781 0.4102 0.4472 ( 3888 PWs) bands (ev): -30.7638 -30.7638 -30.7548 -30.7548 -12.1424 -12.1424 -12.1141 -12.1141 -11.7939 -11.7939 -11.7681 -11.7681 -11.7409 -11.7409 -11.6879 -11.6879 -1.7396 -1.7396 0.4758 0.4758 0.9657 0.9657 3.5801 3.5801 5.1823 5.1823 5.8470 5.8470 7.0166 7.0166 7.8816 7.8816 8.7967 8.7967 9.2406 9.2406 10.1672 10.1672 10.3363 10.3363 11.4838 11.4838 11.7130 11.7130 k =-0.1718 0.3955 0.4312 ( 3888 PWs) bands (ev): -30.7641 -30.7641 -30.7548 -30.7548 -12.1423 -12.1423 -12.1122 -12.1122 -11.7938 -11.7938 -11.7662 -11.7662 -11.7409 -11.7409 -11.6874 -11.6874 -1.7829 -1.7829 0.4419 0.4419 1.0174 1.0174 3.6004 3.6004 5.2472 5.2472 5.8513 5.8513 7.0508 7.0508 7.8493 7.8493 8.8360 8.8360 9.2639 9.2639 10.1368 10.1368 10.4195 10.4195 11.4678 11.4678 11.7066 11.7066 k =-0.1654 0.3809 0.4153 ( 3892 PWs) bands (ev): -30.7643 -30.7643 -30.7548 -30.7548 -12.1422 -12.1422 -12.1103 -12.1103 -11.7936 -11.7936 -11.7643 -11.7643 -11.7410 -11.7410 -11.6870 -11.6870 -1.8266 -1.8266 0.4098 0.4098 1.0635 1.0635 3.6291 3.6291 5.3158 5.3158 5.8557 5.8557 7.0837 7.0837 7.8181 7.8181 8.8572 8.8572 9.3054 9.3054 10.1100 10.1100 10.5009 10.5009 11.4557 11.4557 11.7038 11.7038 k =-0.1591 0.3662 0.3993 ( 3892 PWs) bands (ev): -30.7646 -30.7646 -30.7548 -30.7548 -12.1420 -12.1420 -12.1083 -12.1083 -11.7935 -11.7935 -11.7622 -11.7622 -11.7409 -11.7409 -11.6865 -11.6865 -1.8705 -1.8705 0.3793 0.3793 1.1038 1.1038 3.6666 3.6666 5.3881 5.3881 5.8601 5.8601 7.1150 7.1150 7.7879 7.7879 8.8610 8.8610 9.3642 9.3642 10.0869 10.0869 10.5803 10.5803 11.4472 11.4472 11.7048 11.7048 k =-0.1527 0.3516 0.3833 ( 3880 PWs) bands (ev): -30.7648 -30.7648 -30.7549 -30.7549 -12.1418 -12.1418 -12.1063 -12.1063 -11.7932 -11.7932 -11.7601 -11.7601 -11.7407 -11.7407 -11.6861 -11.6861 -1.9143 -1.9143 0.3504 0.3504 1.1383 1.1383 3.7130 3.7130 5.4638 5.4638 5.8645 5.8645 7.1445 7.1445 7.7588 7.7588 8.8512 8.8512 9.4366 9.4366 10.0672 10.0672 10.6575 10.6575 11.4423 11.4423 11.7093 11.7093 k =-0.1463 0.3369 0.3673 ( 3878 PWs) bands (ev): -30.7651 -30.7651 -30.7549 -30.7549 -12.1416 -12.1416 -12.1043 -12.1043 -11.7929 -11.7929 -11.7579 -11.7579 -11.7405 -11.7405 -11.6856 -11.6856 -1.9579 -1.9579 0.3230 0.3230 1.1671 1.1671 3.7682 3.7682 5.5428 5.5428 5.8689 5.8689 7.1723 7.1723 7.7307 7.7307 8.8318 8.8318 9.5182 9.5182 10.0508 10.0508 10.7323 10.7323 11.4405 11.4405 11.7175 11.7175 k =-0.1400 0.3223 0.3514 ( 3873 PWs) bands (ev): -30.7653 -30.7653 -30.7549 -30.7549 -12.1414 -12.1414 -12.1023 -12.1023 -11.7927 -11.7927 -11.7557 -11.7557 -11.7402 -11.7402 -11.6852 -11.6852 -2.0009 -2.0009 0.2969 0.2969 1.1903 1.1903 3.8321 3.8321 5.6248 5.6248 5.8733 5.8733 7.1981 7.1981 7.7038 7.7038 8.8059 8.8059 9.6056 9.6056 10.0374 10.0374 10.8049 10.8049 11.4412 11.4412 11.7291 11.7291 k =-0.1336 0.3076 0.3354 ( 3869 PWs) bands (ev): -30.7656 -30.7656 -30.7550 -30.7550 -12.1412 -12.1412 -12.1003 -12.1003 -11.7924 -11.7924 -11.7535 -11.7535 -11.7397 -11.7397 -11.6849 -11.6849 -2.0432 -2.0432 0.2721 0.2721 1.2083 1.2083 3.9043 3.9043 5.7095 5.7095 5.8775 5.8775 7.2218 7.2218 7.6779 7.6779 8.7754 8.7754 9.6967 9.6967 10.0265 10.0265 10.8753 10.8753 11.4426 11.4426 11.7442 11.7444 k =-0.1272 0.2930 0.3194 ( 3877 PWs) bands (ev): -30.7658 -30.7658 -30.7551 -30.7551 -12.1410 -12.1410 -12.0984 -12.0984 -11.7922 -11.7922 -11.7513 -11.7513 -11.7392 -11.7392 -11.6845 -11.6845 -2.0846 -2.0846 0.2485 0.2485 1.2215 1.2215 3.9844 3.9844 5.7968 5.7968 5.8817 5.8817 7.2435 7.2435 7.6531 7.6531 8.7417 8.7417 9.7898 9.7898 10.0179 10.0179 10.9438 10.9438 11.4370 11.4370 11.6418 11.6418 k =-0.1209 0.2783 0.3035 ( 3885 PWs) bands (ev): -30.7661 -30.7661 -30.7551 -30.7551 -12.1408 -12.1408 -12.0965 -12.0965 -11.7920 -11.7920 -11.7491 -11.7491 -11.7385 -11.7385 -11.6842 -11.6842 -2.1249 -2.1249 0.2262 0.2262 1.2304 1.2304 4.0719 4.0719 5.8853 5.8853 5.8868 5.8868 7.2631 7.2631 7.6293 7.6293 8.7055 8.7055 9.8834 9.8834 10.0110 10.0110 11.0104 11.0104 11.3824 11.3824 11.5421 11.5421 k =-0.1145 0.2637 0.2875 ( 3881 PWs) bands (ev): -30.7663 -30.7663 -30.7552 -30.7552 -12.1406 -12.1406 -12.0946 -12.0946 -11.7918 -11.7918 -11.7469 -11.7469 -11.7377 -11.7377 -11.6838 -11.6838 -2.1640 -2.1640 0.2050 0.2050 1.2354 1.2354 4.1661 4.1661 5.8897 5.8897 5.9779 5.9779 7.2807 7.2807 7.6067 7.6067 8.6675 8.6675 9.9764 9.9764 10.0053 10.0053 11.0757 11.0757 11.2447 11.2447 11.5272 11.5272 k =-0.1082 0.2490 0.2715 ( 3891 PWs) bands (ev): -30.7666 -30.7666 -30.7552 -30.7552 -12.1405 -12.1405 -12.0928 -12.0928 -11.7917 -11.7917 -11.7448 -11.7448 -11.7369 -11.7369 -11.6835 -11.6835 -2.2016 -2.2016 0.1850 0.1850 1.2372 1.2372 4.2664 4.2664 5.8935 5.8935 6.0710 6.0710 7.2963 7.2963 7.5852 7.5852 8.6279 8.6279 9.9998 9.9998 10.0680 10.0680 11.0808 11.0808 11.1407 11.1407 11.5414 11.5414 k =-0.1018 0.2344 0.2555 ( 3887 PWs) bands (ev): -30.7668 -30.7668 -30.7553 -30.7553 -12.1403 -12.1403 -12.0911 -12.0911 -11.7916 -11.7916 -11.7428 -11.7428 -11.7358 -11.7358 -11.6832 -11.6832 -2.2378 -2.2378 0.1660 0.1660 1.2363 1.2363 4.3721 4.3721 5.8971 5.8971 6.1653 6.1653 7.3100 7.3100 7.5648 7.5648 8.5869 8.5869 9.9943 9.9943 10.1567 10.1567 10.9126 10.9126 11.2042 11.2042 11.5658 11.5658 k =-0.0954 0.2197 0.2396 ( 3889 PWs) bands (ev): -30.7670 -30.7670 -30.7554 -30.7554 -12.1402 -12.1402 -12.0894 -12.0894 -11.7915 -11.7915 -11.7409 -11.7409 -11.7347 -11.7347 -11.6829 -11.6829 -2.2723 -2.2723 0.1482 0.1482 1.2332 1.2332 4.4825 4.4825 5.9005 5.9005 6.2604 6.2604 7.3219 7.3219 7.5456 7.5456 8.5446 8.5446 9.9879 9.9879 10.2415 10.2415 10.7437 10.7437 11.2679 11.2679 11.5975 11.5975 k =-0.0891 0.2051 0.2236 ( 3889 PWs) bands (ev): -30.7673 -30.7673 -30.7554 -30.7554 -12.1400 -12.1400 -12.0878 -12.0878 -11.7914 -11.7914 -11.7391 -11.7391 -11.7335 -11.7335 -11.6826 -11.6826 -2.3050 -2.3050 0.1315 0.1315 1.2284 1.2284 4.5969 4.5969 5.9037 5.9037 6.3558 6.3558 7.3323 7.3323 7.5275 7.5275 8.5009 8.5009 9.9798 9.9798 10.3214 10.3214 10.5768 10.5768 11.3317 11.3317 11.6362 11.6362 k =-0.0827 0.1904 0.2076 ( 3893 PWs) bands (ev): -30.7675 -30.7675 -30.7555 -30.7555 -12.1399 -12.1399 -12.0863 -12.0863 -11.7914 -11.7914 -11.7375 -11.7375 -11.7322 -11.7322 -11.6823 -11.6823 -2.3359 -2.3359 0.1160 0.1160 1.2222 1.2222 4.7145 4.7145 5.9067 5.9067 6.4510 6.4510 7.3411 7.3411 7.5106 7.5106 8.4557 8.4557 9.9695 9.9695 10.3911 10.3911 10.4178 10.4178 11.3962 11.3962 11.6818 11.6818 k =-0.0763 0.1758 0.1917 ( 3893 PWs) bands (ev): -30.7677 -30.7677 -30.7556 -30.7556 -12.1398 -12.1398 -12.0849 -12.0849 -11.7913 -11.7913 -11.7360 -11.7360 -11.7308 -11.7308 -11.6820 -11.6820 -2.3649 -2.3649 0.1015 0.1015 1.2151 1.2151 4.8345 4.8345 5.9095 5.9095 6.5454 6.5454 7.3486 7.3486 7.4949 7.4949 8.4087 8.4087 9.9565 9.9565 10.2537 10.2537 10.4642 10.4642 11.4615 11.4615 11.7344 11.7344 k =-0.0700 0.1611 0.1757 ( 3889 PWs) bands (ev): -30.7679 -30.7679 -30.7556 -30.7556 -12.1397 -12.1397 -12.0836 -12.0836 -11.7913 -11.7913 -11.7347 -11.7347 -11.7293 -11.7293 -11.6817 -11.6817 -2.3918 -2.3918 0.0881 0.0881 1.2075 1.2075 4.9560 4.9560 5.9121 5.9121 6.6382 6.6382 7.3550 7.3550 7.4804 7.4804 8.3596 8.3596 9.9404 9.9404 10.1021 10.1021 10.5244 10.5244 11.5279 11.5279 11.7068 11.7068 k =-0.0636 0.1465 0.1597 ( 3885 PWs) bands (ev): -30.7680 -30.7680 -30.7557 -30.7557 -12.1396 -12.1396 -12.0824 -12.0824 -11.7913 -11.7913 -11.7334 -11.7334 -11.7279 -11.7279 -11.6814 -11.6814 -2.4166 -2.4166 0.0759 0.0759 1.1996 1.1996 5.0781 5.0781 5.9145 5.9145 6.7287 6.7287 7.3605 7.3605 7.4671 7.4671 8.3082 8.3082 9.9207 9.9207 9.9586 9.9586 10.5773 10.5773 11.5955 11.5955 11.6707 11.6707 k =-0.0573 0.1318 0.1437 ( 3883 PWs) bands (ev): -30.7682 -30.7682 -30.7557 -30.7557 -12.1396 -12.1396 -12.0812 -12.0812 -11.7913 -11.7913 -11.7323 -11.7323 -11.7266 -11.7266 -11.6811 -11.6811 -2.4392 -2.4392 0.0648 0.0648 1.1917 1.1917 5.1996 5.1996 5.9167 5.9167 6.8158 6.8158 7.3652 7.3652 7.4550 7.4550 8.2542 8.2542 9.8239 9.8239 9.8990 9.8990 10.6229 10.6229 11.6372 11.6372 11.6649 11.6649 k =-0.0509 0.1172 0.1278 ( 3881 PWs) bands (ev): -30.7683 -30.7683 -30.7558 -30.7558 -12.1395 -12.1395 -12.0802 -12.0802 -11.7914 -11.7914 -11.7312 -11.7312 -11.7253 -11.7253 -11.6808 -11.6808 -2.4597 -2.4597 0.0548 0.0548 1.1841 1.1841 5.3192 5.3192 5.9186 5.9186 6.8987 6.8987 7.3694 7.3694 7.4442 7.4442 8.1976 8.1976 9.7011 9.7011 9.8739 9.8739 10.6613 10.6613 11.6071 11.6071 11.7354 11.7354 k =-0.0445 0.1025 0.1118 ( 3893 PWs) bands (ev): -30.7685 -30.7685 -30.7558 -30.7558 -12.1395 -12.1395 -12.0794 -12.0794 -11.7914 -11.7914 -11.7303 -11.7303 -11.7243 -11.7243 -11.6806 -11.6806 -2.4778 -2.4778 0.0460 0.0460 1.1769 1.1769 5.4352 5.4352 5.9203 5.9203 6.9759 6.9759 7.3733 7.3733 7.4347 7.4347 8.1386 8.1386 9.5908 9.5908 9.8471 9.8471 10.6932 10.6932 11.5797 11.5797 11.8076 11.8076 k =-0.0382 0.0879 0.0958 ( 3901 PWs) bands (ev): -30.7686 -30.7686 -30.7559 -30.7559 -12.1395 -12.1395 -12.0786 -12.0786 -11.7915 -11.7915 -11.7296 -11.7296 -11.7233 -11.7233 -11.6804 -11.6804 -2.4936 -2.4936 0.0383 0.0383 1.1704 1.1704 5.5457 5.5457 5.9218 5.9218 7.0461 7.0461 7.3771 7.3771 7.4265 7.4265 8.0783 8.0783 9.4943 9.4943 9.8195 9.8195 10.7192 10.7192 11.5553 11.5553 11.8812 11.8812 k =-0.0318 0.0732 0.0799 ( 3897 PWs) bands (ev): -30.7687 -30.7687 -30.7559 -30.7559 -12.1395 -12.1395 -12.0780 -12.0780 -11.7915 -11.7915 -11.7288 -11.7288 -11.7224 -11.7224 -11.6802 -11.6802 -2.5070 -2.5070 0.0318 0.0318 1.1646 1.1646 5.6482 5.6482 5.9231 5.9231 7.1079 7.1079 7.3811 7.3811 7.4197 7.4197 8.0183 8.0183 9.4125 9.4125 9.7924 9.7924 10.7398 10.7398 11.5341 11.5341 11.9560 11.9560 k =-0.0254 0.0586 0.0639 ( 3889 PWs) bands (ev): -30.7687 -30.7687 -30.7559 -30.7559 -12.1394 -12.1394 -12.0774 -12.0774 -11.7916 -11.7916 -11.7282 -11.7282 -11.7217 -11.7217 -11.6800 -11.6800 -2.5180 -2.5180 0.0265 0.0265 1.1597 1.1597 5.7397 5.7397 5.9242 5.9242 7.1596 7.1596 7.3853 7.3853 7.4144 7.4144 7.9613 7.9613 9.3457 9.3457 9.7674 9.7674 10.7559 10.7559 11.5164 11.5164 12.0312 12.0312 k =-0.0191 0.0439 0.0479 ( 3895 PWs) bands (ev): -30.7688 -30.7688 -30.7560 -30.7560 -12.1394 -12.1394 -12.0770 -12.0770 -11.7916 -11.7916 -11.7277 -11.7277 -11.7212 -11.7212 -11.6799 -11.6799 -2.5267 -2.5267 0.0223 0.0223 1.1558 1.1558 5.8167 5.8167 5.9252 5.9252 7.2000 7.2000 7.3895 7.3895 7.4110 7.4110 7.9106 7.9106 9.2942 9.2942 9.7459 9.7459 10.7678 10.7678 11.5023 11.5023 12.1056 12.1056 k =-0.0127 0.0293 0.0319 ( 3895 PWs) bands (ev): -30.7688 -30.7688 -30.7560 -30.7560 -12.1394 -12.1394 -12.0767 -12.0767 -11.7916 -11.7916 -11.7274 -11.7274 -11.7208 -11.7208 -11.6798 -11.6798 -2.5328 -2.5328 0.0194 0.0194 1.1530 1.1530 5.8752 5.8752 5.9261 5.9261 7.2284 7.2284 7.3928 7.3928 7.4097 7.4097 7.8703 7.8703 9.2576 9.2576 9.7293 9.7293 10.7759 10.7759 11.4920 11.4920 12.1759 12.1759 k =-0.0064 0.0146 0.0160 ( 3903 PWs) bands (ev): -30.7689 -30.7689 -30.7560 -30.7560 -12.1394 -12.1394 -12.0765 -12.0765 -11.7917 -11.7917 -11.7272 -11.7272 -11.7206 -11.7206 -11.6797 -11.6797 -2.5365 -2.5365 0.0176 0.0176 1.1513 1.1513 5.9106 5.9106 5.9283 5.9283 7.2450 7.2450 7.3943 7.3943 7.4103 7.4103 7.8441 7.8441 9.2358 9.2358 9.7188 9.7188 10.7807 10.7807 11.4858 11.4858 12.2334 12.2334 k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -30.7689 -30.7689 -30.7560 -30.7560 -12.1394 -12.1394 -12.0765 -12.0765 -11.7917 -11.7917 -11.7272 -11.7272 -11.7205 -11.7205 -11.6797 -11.6797 -2.5378 -2.5378 0.0170 0.0170 1.1507 1.1507 5.9196 5.9196 5.9321 5.9321 7.2504 7.2504 7.3947 7.3947 7.4109 7.4109 7.8350 7.8350 9.2285 9.2285 9.7152 9.7152 10.7823 10.7823 11.4837 11.4837 12.2580 12.2580 k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -30.7689 -30.7689 -30.7560 -30.7560 -12.1394 -12.1394 -12.0765 -12.0765 -11.7917 -11.7917 -11.7272 -11.7272 -11.7205 -11.7205 -11.6797 -11.6797 -2.5378 -2.5378 0.0170 0.0170 1.1507 1.1507 5.9196 5.9196 5.9321 5.9321 7.2504 7.2504 7.3947 7.3947 7.4109 7.4109 7.8350 7.8350 9.2285 9.2285 9.7152 9.7152 10.7823 10.7823 11.4837 11.4837 12.2580 12.2581 k = 0.0208 0.0090 0.0000 ( 3903 PWs) bands (ev): -30.7689 -30.7689 -30.7560 -30.7560 -12.1393 -12.1393 -12.0765 -12.0765 -11.7916 -11.7916 -11.7271 -11.7271 -11.7205 -11.7205 -11.6798 -11.6798 -2.5363 -2.5363 0.0053 0.0053 1.1644 1.1644 5.9194 5.9194 5.9318 5.9318 7.2359 7.2359 7.3956 7.3956 7.4117 7.4117 7.8389 7.8389 9.2147 9.2147 9.7310 9.7310 10.7893 10.7893 11.4903 11.4903 12.2591 12.2593 k = 0.0417 0.0181 0.0000 ( 3891 PWs) bands (ev): -30.7688 -30.7688 -30.7561 -30.7561 -12.1391 -12.1391 -12.0766 -12.0766 -11.7913 -11.7913 -11.7271 -11.7271 -11.7204 -11.7204 -11.6802 -11.6802 -2.5320 -2.5320 -0.0280 -0.0280 1.2038 1.2038 5.9188 5.9188 5.9311 5.9311 7.1941 7.1941 7.3984 7.3984 7.4144 7.4144 7.8491 7.8491 9.1778 9.1778 9.7738 9.7738 10.8099 10.8099 11.5099 11.5099 12.2501 12.2518 k = 0.0625 0.0271 0.0000 ( 3899 PWs) bands (ev): -30.7688 -30.7688 -30.7561 -30.7561 -12.1387 -12.1387 -12.0769 -12.0769 -11.7909 -11.7909 -11.7271 -11.7271 -11.7204 -11.7204 -11.6808 -11.6808 -2.5249 -2.5249 -0.0792 -0.0792 1.2651 1.2651 5.9178 5.9178 5.9300 5.9300 7.1285 7.1285 7.4030 7.4030 7.4188 7.4188 7.8631 7.8631 9.1262 9.1262 9.8352 9.8352 10.8430 10.8430 11.5425 11.5425 12.1375 12.1390 k = 0.0833 0.0362 0.0000 ( 3887 PWs) bands (ev): -30.7686 -30.7686 -30.7562 -30.7562 -12.1381 -12.1381 -12.0773 -12.0773 -11.7902 -11.7902 -11.7271 -11.7271 -11.7204 -11.7204 -11.6817 -11.6817 -2.5148 -2.5148 -0.1438 -0.1438 1.3438 1.3438 5.9165 5.9165 5.9284 5.9284 7.0435 7.0435 7.4093 7.4093 7.4249 7.4249 7.8781 7.8781 9.0668 9.0668 9.9083 9.9083 10.8868 10.8868 11.5878 11.5878 12.0266 12.0282 k = 0.1042 0.0452 0.0000 ( 3887 PWs) bands (ev): -30.7685 -30.7685 -30.7563 -30.7563 -12.1374 -12.1374 -12.0778 -12.0778 -11.7894 -11.7894 -11.7271 -11.7271 -11.7203 -11.7203 -11.6829 -11.6829 -2.5020 -2.5020 -0.2177 -0.2177 1.4359 1.4359 5.9148 5.9148 5.9264 5.9264 6.9426 6.9426 7.4173 7.4173 7.4325 7.4325 7.8925 7.8925 9.0037 9.0037 9.9889 9.9889 10.9392 10.9392 11.6453 11.6453 11.9176 11.9187 k = 0.1250 0.0543 0.0000 ( 3887 PWs) bands (ev): -30.7684 -30.7684 -30.7565 -30.7565 -12.1365 -12.1365 -12.0784 -12.0784 -11.7885 -11.7885 -11.7271 -11.7271 -11.7203 -11.7203 -11.6843 -11.6843 -2.4863 -2.4863 -0.2977 -0.2977 1.5382 1.5382 5.9128 5.9128 5.9241 5.9241 6.8290 6.8290 7.4269 7.4269 7.4417 7.4417 7.9053 7.9053 8.9393 8.9393 10.0745 10.0745 10.9985 10.9985 11.7135 11.7135 11.8119 11.8127 k = 0.1458 0.0633 0.0000 ( 3891 PWs) bands (ev): -30.7682 -30.7682 -30.7567 -30.7567 -12.1355 -12.1355 -12.0792 -12.0792 -11.7873 -11.7873 -11.7271 -11.7271 -11.7202 -11.7202 -11.6859 -11.6859 -2.4677 -2.4677 -0.3818 -0.3818 1.6484 1.6484 5.9106 5.9106 5.9214 5.9214 6.7049 6.7049 7.4379 7.4379 7.4522 7.4522 7.9163 7.9163 8.8751 8.8751 10.1636 10.1636 11.0628 11.0628 11.7071 11.7071 11.7103 11.7103 k = 0.1667 0.0724 0.0000 ( 3891 PWs) bands (ev): -30.7680 -30.7680 -30.7569 -30.7569 -12.1344 -12.1344 -12.0800 -12.0800 -11.7860 -11.7860 -11.7271 -11.7271 -11.7202 -11.7202 -11.6878 -11.6878 -2.4464 -2.4464 -0.4682 -0.4682 1.7651 1.7651 5.9081 5.9081 5.9185 5.9185 6.5722 6.5722 7.4502 7.4502 7.4639 7.4639 7.9255 7.9255 8.8117 8.8117 10.2553 10.2553 11.1309 11.1309 11.6086 11.6086 11.6111 11.6111 k = 0.1875 0.0814 0.0000 ( 3895 PWs) bands (ev): -30.7678 -30.7678 -30.7571 -30.7571 -12.1331 -12.1331 -12.0809 -12.0809 -11.7845 -11.7845 -11.7272 -11.7272 -11.7201 -11.7201 -11.6898 -11.6898 -2.4222 -2.4222 -0.5557 -0.5557 1.8869 1.8869 5.9055 5.9055 5.9154 5.9154 6.4326 6.4326 7.4635 7.4635 7.4766 7.4766 7.9334 7.9334 8.7498 8.7498 10.3490 10.3490 11.2016 11.2016 11.5135 11.5135 11.5157 11.5157 k = 0.2083 0.0905 0.0000 ( 3887 PWs) bands (ev): -30.7675 -30.7675 -30.7573 -30.7573 -12.1317 -12.1317 -12.0819 -12.0819 -11.7829 -11.7829 -11.7273 -11.7273 -11.7200 -11.7200 -11.6920 -11.6920 -2.3953 -2.3953 -0.6437 -0.6437 2.0132 2.0132 5.9028 5.9028 5.9121 5.9121 6.2874 6.2874 7.4777 7.4777 7.4902 7.4902 7.9401 7.9401 8.6897 8.6897 10.4440 10.4440 11.2742 11.2742 11.4225 11.4225 11.4246 11.4246 k = 0.2292 0.0995 0.0000 ( 3887 PWs) bands (ev): -30.7673 -30.7673 -30.7576 -30.7576 -12.1302 -12.1302 -12.0830 -12.0830 -11.7811 -11.7811 -11.7274 -11.7274 -11.7200 -11.7200 -11.6943 -11.6943 -2.3656 -2.3656 -0.7315 -0.7315 2.1433 2.1433 5.9000 5.9000 5.9086 5.9086 6.1377 6.1377 7.4927 7.4927 7.5044 7.5044 7.9462 7.9462 8.6317 8.6317 10.5401 10.5401 11.3358 11.3358 11.3380 11.3380 11.3483 11.3483 k = 0.2500 0.1086 0.0000 ( 3895 PWs) bands (ev): -30.7670 -30.7670 -30.7579 -30.7579 -12.1286 -12.1286 -12.0843 -12.0843 -11.7791 -11.7791 -11.7276 -11.7276 -11.7199 -11.7199 -11.6968 -11.6968 -2.3331 -2.3331 -0.8186 -0.8186 2.2767 2.2767 5.8972 5.8972 5.9047 5.9047 5.9847 5.9847 7.5080 7.5080 7.5190 7.5190 7.9521 7.9521 8.5759 8.5759 10.6367 10.6367 11.2543 11.2543 11.2562 11.2562 11.4225 11.4225 k = 0.2708 0.1176 0.0000 ( 3883 PWs) bands (ev): -30.7667 -30.7667 -30.7582 -30.7582 -12.1268 -12.1268 -12.0856 -12.0856 -11.7770 -11.7770 -11.7279 -11.7279 -11.7198 -11.7198 -11.6993 -11.6993 -2.2980 -2.2980 -0.9047 -0.9047 2.4132 2.4132 5.8268 5.8268 5.8945 5.8945 5.9029 5.9029 7.5236 7.5236 7.5338 7.5338 7.9580 7.9580 8.5225 8.5225 10.7335 10.7335 11.1777 11.1777 11.1795 11.1795 11.4964 11.4964 k = 0.2917 0.1267 0.0000 ( 3895 PWs) bands (ev): -30.7664 -30.7664 -30.7585 -30.7585 -12.1251 -12.1251 -12.0870 -12.0870 -11.7747 -11.7747 -11.7283 -11.7283 -11.7197 -11.7197 -11.7019 -11.7019 -2.2601 -2.2601 -0.9896 -0.9896 2.5524 2.5524 5.6689 5.6689 5.8918 5.8918 5.8991 5.8991 7.5391 7.5391 7.5484 7.5484 7.9643 7.9643 8.4716 8.4716 10.8302 10.8302 11.1065 11.1065 11.1082 11.1082 11.5686 11.5686 k = 0.3125 0.1357 0.0000 ( 3887 PWs) bands (ev): -30.7660 -30.7660 -30.7589 -30.7589 -12.1232 -12.1232 -12.0884 -12.0884 -11.7723 -11.7723 -11.7288 -11.7288 -11.7196 -11.7196 -11.7044 -11.7044 -2.2196 -2.2196 -1.0731 -1.0731 2.6940 2.6940 5.5090 5.5090 5.8893 5.8893 5.8958 5.8958 7.5542 7.5542 7.5628 7.5628 7.9714 7.9714 8.4231 8.4231 10.9261 10.9261 11.0409 11.0409 11.0428 11.0428 11.6371 11.6371 k = 0.3333 0.1448 0.0000 ( 3883 PWs) bands (ev): -30.7656 -30.7656 -30.7592 -30.7592 -12.1213 -12.1213 -12.0900 -12.0900 -11.7698 -11.7698 -11.7296 -11.7296 -11.7194 -11.7194 -11.7068 -11.7068 -2.1764 -2.1764 -1.1549 -1.1549 2.8381 2.8381 5.3479 5.3479 5.8869 5.8869 5.8927 5.8927 7.5688 7.5688 7.5765 7.5765 7.9795 7.9795 8.3773 8.3773 10.9809 10.9809 10.9813 10.9813 11.0236 11.0236 11.6996 11.6996 k = 0.3542 0.1538 0.0000 ( 3907 PWs) bands (ev): -30.7653 -30.7653 -30.7596 -30.7596 -12.1194 -12.1194 -12.0917 -12.0917 -11.7672 -11.7672 -11.7306 -11.7306 -11.7193 -11.7193 -11.7091 -11.7091 -2.1306 -2.1306 -1.2350 -1.2350 2.9843 2.9843 5.1860 5.1860 5.8848 5.8848 5.8899 5.8899 7.5826 7.5826 7.5893 7.5893 7.9888 7.9888 8.3340 8.3340 10.9279 10.9279 10.9285 10.9285 11.1163 11.1163 11.7526 11.7526 k = 0.3750 0.1629 0.0000 ( 3915 PWs) bands (ev): -30.7649 -30.7649 -30.7600 -30.7600 -12.1174 -12.1174 -12.0935 -12.0935 -11.7644 -11.7644 -11.7319 -11.7319 -11.7193 -11.7193 -11.7112 -11.7112 -2.0822 -2.0822 -1.3133 -1.3133 3.1325 3.1325 5.0238 5.0238 5.8830 5.8830 5.8873 5.8873 7.5952 7.5952 7.6010 7.6010 7.9996 7.9996 8.2934 8.2934 10.8809 10.8809 10.8816 10.8816 11.2083 11.2083 11.7928 11.7928 k = 0.3958 0.1719 0.0000 ( 3915 PWs) bands (ev): -30.7645 -30.7645 -30.7604 -30.7604 -12.1153 -12.1153 -12.0953 -12.0953 -11.7615 -11.7615 -11.7336 -11.7336 -11.7191 -11.7191 -11.7130 -11.7130 -2.0312 -2.0312 -1.3896 -1.3896 3.2827 3.2827 4.8615 4.8615 5.8814 5.8814 5.8850 5.8850 7.6064 7.6064 7.6113 7.6113 8.0121 8.0121 8.2554 8.2554 10.8407 10.8407 10.8413 10.8413 11.2980 11.2980 11.8167 11.8167 k = 0.4167 0.1810 0.0000 ( 3927 PWs) bands (ev): -30.7641 -30.7641 -30.7608 -30.7608 -12.1133 -12.1133 -12.0971 -12.0971 -11.7586 -11.7586 -11.7356 -11.7356 -11.7189 -11.7189 -11.7145 -11.7145 -1.9778 -1.9778 -1.4639 -1.4639 3.4346 3.4346 4.6995 4.6995 5.8801 5.8801 5.8830 5.8830 7.6160 7.6160 7.6199 7.6199 8.0263 8.0263 8.2201 8.2201 10.8075 10.8075 10.8080 10.8080 11.3847 11.3847 11.8224 11.8224 k = 0.4375 0.1900 0.0000 ( 3919 PWs) bands (ev): -30.7637 -30.7637 -30.7612 -30.7612 -12.1112 -12.1112 -12.0990 -12.0990 -11.7555 -11.7555 -11.7380 -11.7380 -11.7187 -11.7187 -11.7156 -11.7156 -1.9218 -1.9218 -1.5361 -1.5361 3.5882 3.5882 4.5379 4.5379 5.8792 5.8792 5.8814 5.8814 7.6239 7.6239 7.6268 7.6268 8.0425 8.0425 8.1873 8.1873 10.7814 10.7814 10.7818 10.7818 11.4675 11.4675 11.8099 11.8099 k = 0.4583 0.1991 0.0000 ( 3919 PWs) bands (ev): -30.7633 -30.7633 -30.7616 -30.7616 -12.1092 -12.1092 -12.1009 -12.1009 -11.7525 -11.7525 -11.7406 -11.7406 -11.7184 -11.7184 -11.7165 -11.7165 -1.8634 -1.8634 -1.6061 -1.6061 3.7434 3.7434 4.3770 4.3770 5.8786 5.8786 5.8801 5.8801 7.6297 7.6297 7.6317 7.6317 8.0608 8.0608 8.1571 8.1571 10.7627 10.7627 10.7629 10.7629 11.5455 11.5455 11.7807 11.7807 k = 0.4792 0.2081 0.0000 ( 3915 PWs) bands (ev): -30.7629 -30.7629 -30.7620 -30.7620 -12.1070 -12.1070 -12.1030 -12.1030 -11.7494 -11.7494 -11.7434 -11.7434 -11.7181 -11.7181 -11.7172 -11.7172 -1.8026 -1.8026 -1.6739 -1.6739 3.9000 3.9000 4.2169 4.2169 5.8784 5.8784 5.8791 5.8791 7.6335 7.6335 7.6345 7.6345 8.0813 8.0813 8.1294 8.1294 10.7514 10.7514 10.7516 10.7516 11.6176 11.6176 11.7372 11.7372 k = 0.5000 0.2172 0.0000 ( 3906 PWs) bands (ev): -30.7624 -30.7624 -30.7624 -30.7624 -12.1050 -12.1050 -12.1050 -12.1050 -11.7463 -11.7463 -11.7463 -11.7463 -11.7177 -11.7177 -11.7177 -11.7177 -1.7394 -1.7394 -1.7394 -1.7394 4.0579 4.0579 4.0579 4.0579 5.8786 5.8786 5.8786 5.8786 7.6351 7.6351 7.6351 7.6351 8.1042 8.1042 8.1042 8.1042 10.7477 10.7477 10.7477 10.7477 11.6821 11.6821 11.6821 11.6821 k = 0.5000 0.2172 0.0000 ( 3906 PWs) bands (ev): -30.7624 -30.7624 -30.7624 -30.7624 -12.1050 -12.1050 -12.1050 -12.1050 -11.7463 -11.7463 -11.7463 -11.7463 -11.7177 -11.7177 -11.7177 -11.7177 -1.7394 -1.7394 -1.7394 -1.7394 4.0579 4.0579 4.0579 4.0579 5.8786 5.8786 5.8786 5.8786 7.6351 7.6351 7.6351 7.6351 8.1042 8.1042 8.1042 8.1042 10.7477 10.7477 10.7477 10.7477 11.6821 11.6821 11.6821 11.6821 k = 0.4937 0.2316 0.0158 ( 3908 PWs) bands (ev): -30.7624 -30.7624 -30.7624 -30.7624 -12.1052 -12.1052 -12.1048 -12.1048 -11.7472 -11.7472 -11.7455 -11.7455 -11.7184 -11.7184 -11.7171 -11.7171 -1.7386 -1.7386 -1.7380 -1.7380 4.0561 4.0561 4.0583 4.0583 5.8682 5.8682 5.8785 5.8785 7.6298 7.6298 7.6362 7.6362 8.1050 8.1050 8.1189 8.1189 10.7331 10.7331 10.7415 10.7415 11.6867 11.6867 11.6889 11.6889 k = 0.4874 0.2461 0.0316 ( 3904 PWs) bands (ev): -30.7624 -30.7624 -30.7624 -30.7624 -12.1055 -12.1055 -12.1047 -12.1047 -11.7481 -11.7481 -11.7447 -11.7447 -11.7192 -11.7192 -11.7166 -11.7166 -1.7364 -1.7364 -1.7341 -1.7341 4.0508 4.0508 4.0596 4.0596 5.8379 5.8379 5.8781 5.8781 7.6145 7.6145 7.6394 7.6394 8.1074 8.1074 8.1618 8.1618 10.6916 10.6916 10.7229 10.7229 11.7018 11.7018 11.7063 11.7063 k = 0.4811 0.2606 0.0474 ( 3904 PWs) bands (ev): -30.7624 -30.7624 -30.7624 -30.7624 -12.1059 -12.1059 -12.1047 -12.1047 -11.7491 -11.7491 -11.7440 -11.7440 -11.7200 -11.7200 -11.7162 -11.7162 -1.7328 -1.7328 -1.7275 -1.7275 4.0418 4.0418 4.0617 4.0617 5.7902 5.7902 5.8775 5.8775 7.5906 7.5906 7.6449 7.6449 8.1115 8.1115 8.2295 8.2295 10.6279 10.6279 10.6928 10.6928 11.7260 11.7260 11.7308 11.7308 k = 0.4748 0.2751 0.0632 ( 3912 PWs) bands (ev): -30.7624 -30.7624 -30.7623 -30.7623 -12.1064 -12.1064 -12.1047 -12.1047 -11.7501 -11.7501 -11.7433 -11.7433 -11.7210 -11.7210 -11.7159 -11.7159 -1.7277 -1.7277 -1.7182 -1.7182 4.0287 4.0287 4.0646 4.0646 5.7284 5.7284 5.8766 5.8766 7.5593 7.5593 7.6525 7.6525 8.1170 8.1170 8.3181 8.3181 10.5476 10.5476 10.6524 10.6524 11.7535 11.7535 11.7629 11.7629 k = 0.4686 0.2896 0.0789 ( 3912 PWs) bands (ev): -30.7624 -30.7624 -30.7623 -30.7623 -12.1069 -12.1069 -12.1049 -12.1049 -11.7512 -11.7512 -11.7427 -11.7427 -11.7221 -11.7221 -11.7156 -11.7156 -1.7212 -1.7212 -1.7063 -1.7063 4.0111 4.0111 4.0683 4.0683 5.6563 5.6563 5.8755 5.8755 7.5216 7.5216 7.6623 7.6623 8.1238 8.1238 8.4239 8.4239 10.4557 10.4557 10.6032 10.6032 11.7774 11.7774 11.8052 11.8052 k = 0.4623 0.3040 0.0947 ( 3912 PWs) bands (ev): -30.7623 -30.7623 -30.7622 -30.7622 -12.1075 -12.1075 -12.1051 -12.1051 -11.7523 -11.7523 -11.7421 -11.7421 -11.7233 -11.7233 -11.7154 -11.7154 -1.7134 -1.7134 -1.6918 -1.6918 3.9884 3.9884 4.0727 4.0727 5.5776 5.5776 5.8741 5.8741 7.4782 7.4782 7.6743 7.6743 8.1319 8.1319 8.5436 8.5436 10.3563 10.3563 10.5467 10.5467 11.7968 11.7968 11.8555 11.8555 k = 0.4560 0.3185 0.1105 ( 3910 PWs) bands (ev): -30.7623 -30.7623 -30.7621 -30.7621 -12.1081 -12.1081 -12.1053 -12.1053 -11.7535 -11.7535 -11.7416 -11.7416 -11.7246 -11.7246 -11.7151 -11.7151 -1.7041 -1.7041 -1.6746 -1.6746 3.9600 3.9600 4.0777 4.0777 5.4957 5.4957 5.8725 5.8725 7.4299 7.4299 7.6885 7.6885 8.1410 8.1410 8.6744 8.6744 10.2523 10.2523 10.4841 10.4841 11.8113 11.8113 11.9125 11.9125 k = 0.4497 0.3330 0.1263 ( 3902 PWs) bands (ev): -30.7622 -30.7622 -30.7619 -30.7619 -12.1088 -12.1088 -12.1056 -12.1056 -11.7547 -11.7547 -11.7412 -11.7412 -11.7260 -11.7260 -11.7149 -11.7149 -1.6937 -1.6937 -1.6549 -1.6549 3.9251 3.9251 4.0833 4.0833 5.4134 5.4134 5.8707 5.8707 7.3774 7.3774 7.7049 7.7049 8.1509 8.1509 8.8141 8.8141 10.1461 10.1461 10.4169 10.4169 11.8209 11.8209 11.9749 11.9749 k = 0.4434 0.3475 0.1421 ( 3898 PWs) bands (ev): -30.7622 -30.7622 -30.7618 -30.7618 -12.1096 -12.1096 -12.1060 -12.1060 -11.7560 -11.7560 -11.7408 -11.7408 -11.7274 -11.7274 -11.7147 -11.7147 -1.6819 -1.6819 -1.6326 -1.6326 3.8830 3.8830 4.0893 4.0893 5.3332 5.3332 5.8687 5.8687 7.3215 7.3215 7.7235 7.7235 8.1611 8.1611 8.9608 8.9608 10.0396 10.0396 10.3461 10.3461 11.8261 11.8261 12.0416 12.0416 k = 0.4371 0.3620 0.1579 ( 3900 PWs) bands (ev): -30.7621 -30.7621 -30.7616 -30.7616 -12.1105 -12.1105 -12.1065 -12.1065 -11.7574 -11.7574 -11.7406 -11.7406 -11.7289 -11.7289 -11.7145 -11.7145 -1.6690 -1.6690 -1.6076 -1.6076 3.8330 3.8330 4.0958 4.0958 5.2572 5.2572 5.8664 5.8664 7.2630 7.2630 7.7443 7.7443 8.1714 8.1714 9.1130 9.1130 9.9344 9.9344 10.2725 10.2725 11.8278 11.8278 12.1112 12.1112 k = 0.4308 0.3765 0.1737 ( 3892 PWs) bands (ev): -30.7620 -30.7620 -30.7615 -30.7615 -12.1114 -12.1114 -12.1070 -12.1070 -11.7588 -11.7588 -11.7406 -11.7406 -11.7302 -11.7302 -11.7143 -11.7143 -1.6550 -1.6550 -1.5802 -1.5802 3.7748 3.7748 4.1025 4.1025 5.1869 5.1869 5.8640 5.8640 7.2025 7.2025 7.7674 7.7674 8.1813 8.1813 9.2695 9.2695 9.8317 9.8317 10.1971 10.1971 11.8267 11.8267 12.1821 12.1821 k = 0.4245 0.3909 0.1895 ( 3886 PWs) bands (ev): -30.7620 -30.7620 -30.7613 -30.7613 -12.1123 -12.1123 -12.1076 -12.1076 -11.7602 -11.7602 -11.7409 -11.7409 -11.7314 -11.7314 -11.7140 -11.7140 -1.6400 -1.6400 -1.5501 -1.5501 3.7082 3.7082 4.1094 4.1094 5.1233 5.1233 5.8614 5.8614 7.1409 7.1409 7.7927 7.7927 8.1901 8.1901 9.4291 9.4291 9.7328 9.7328 10.1203 10.1203 11.8237 11.8237 12.2526 12.2526 k = 0.4182 0.4054 0.2053 ( 3882 PWs) bands (ev): -30.7619 -30.7619 -30.7611 -30.7611 -12.1133 -12.1133 -12.1083 -12.1083 -11.7617 -11.7617 -11.7416 -11.7416 -11.7324 -11.7324 -11.7137 -11.7137 -1.6240 -1.6240 -1.5176 -1.5176 3.6333 3.6333 4.1162 4.1162 5.0668 5.0668 5.8587 5.8587 7.0788 7.0788 7.8202 7.8202 8.1974 8.1974 9.5908 9.5908 9.6392 9.6392 10.0428 10.0428 11.8195 11.8195 12.3205 12.3205 k = 0.4119 0.4199 0.2210 ( 3886 PWs) bands (ev): -30.7618 -30.7618 -30.7609 -30.7609 -12.1144 -12.1144 -12.1091 -12.1091 -11.7632 -11.7632 -11.7426 -11.7426 -11.7330 -11.7330 -11.7134 -11.7134 -1.6072 -1.6072 -1.4826 -1.4826 3.5506 3.5506 4.1229 4.1229 5.0174 5.0174 5.8558 5.8558 7.0170 7.0170 7.8500 7.8500 8.2024 8.2024 9.5512 9.5512 9.7542 9.7542 9.9651 9.9651 11.8149 11.8149 12.3833 12.3833 k = 0.4057 0.4344 0.2368 ( 3896 PWs) bands (ev): -30.7617 -30.7617 -30.7607 -30.7607 -12.1156 -12.1156 -12.1099 -12.1099 -11.7647 -11.7647 -11.7441 -11.7441 -11.7335 -11.7335 -11.7131 -11.7131 -1.5897 -1.5897 -1.4450 -1.4450 3.4610 3.4610 4.1292 4.1292 4.9749 4.9749 5.8528 5.8528 6.9560 6.9560 7.8821 7.8821 8.2043 8.2043 9.4707 9.4707 9.8853 9.8853 9.9201 9.9201 11.8103 11.8103 12.4376 12.4376 k = 0.3994 0.4489 0.2526 ( 3890 PWs) bands (ev): -30.7617 -30.7617 -30.7605 -30.7605 -12.1167 -12.1167 -12.1107 -12.1107 -11.7662 -11.7662 -11.7458 -11.7458 -11.7337 -11.7337 -11.7127 -11.7127 -1.5715 -1.5715 -1.4051 -1.4051 3.3654 3.3654 4.1350 4.1350 4.9384 4.9384 5.8496 5.8496 6.8964 6.8964 7.9164 7.9164 8.2023 8.2023 9.3986 9.3986 9.8092 9.8092 10.0827 10.0827 11.8064 11.8064 12.4799 12.4799 k = 0.3931 0.4633 0.2684 ( 3890 PWs) bands (ev): -30.7616 -30.7616 -30.7603 -30.7603 -12.1179 -12.1179 -12.1116 -12.1116 -11.7678 -11.7678 -11.7478 -11.7478 -11.7337 -11.7337 -11.7122 -11.7122 -1.5528 -1.5528 -1.3627 -1.3627 3.2647 3.2647 4.1401 4.1401 4.9073 4.9073 5.8465 5.8465 6.8389 6.8389 7.9530 7.9530 8.1959 8.1959 9.3357 9.3357 9.7323 9.7323 10.2459 10.2459 11.8037 11.8037 12.5067 12.5067 k = 0.3868 0.4778 0.2842 ( 3882 PWs) bands (ev): -30.7615 -30.7615 -30.7601 -30.7601 -12.1191 -12.1191 -12.1126 -12.1126 -11.7693 -11.7693 -11.7498 -11.7498 -11.7337 -11.7337 -11.7117 -11.7117 -1.5338 -1.5338 -1.3179 -1.3179 3.1601 3.1601 4.1444 4.1444 4.8807 4.8807 5.8432 5.8432 6.7838 6.7838 7.9918 7.9918 8.1845 8.1845 9.2826 9.2826 9.6560 9.6560 10.4076 10.4076 11.8026 11.8026 12.5157 12.5157 k = 0.3805 0.4923 0.3000 ( 3874 PWs) bands (ev): -30.7614 -30.7614 -30.7598 -30.7598 -12.1203 -12.1203 -12.1136 -12.1136 -11.7708 -11.7708 -11.7520 -11.7520 -11.7337 -11.7337 -11.7112 -11.7112 -1.5145 -1.5145 -1.2708 -1.2708 3.0524 3.0524 4.1474 4.1474 4.8578 4.8578 5.8400 5.8400 6.7318 6.7318 8.0329 8.0329 8.1680 8.1680 9.2398 9.2398 9.5807 9.5807 10.5671 10.5671 11.8034 11.8034 12.5068 12.5068 k = 0.3742 0.5068 0.3158 ( 3882 PWs) bands (ev): -30.7614 -30.7614 -30.7596 -30.7596 -12.1216 -12.1216 -12.1146 -12.1146 -11.7723 -11.7723 -11.7542 -11.7542 -11.7336 -11.7336 -11.7106 -11.7106 -1.4951 -1.4951 -1.2213 -1.2213 2.9426 2.9426 4.1492 4.1492 4.8379 4.8379 5.8367 5.8367 6.6832 6.6832 8.0762 8.0762 8.1468 8.1468 9.2070 9.2070 9.5064 9.5064 10.7232 10.7232 11.8066 11.8066 12.4822 12.4822 k = 0.3679 0.5213 0.3316 ( 3884 PWs) bands (ev): -30.7613 -30.7613 -30.7594 -30.7594 -12.1229 -12.1229 -12.1157 -12.1157 -11.7737 -11.7737 -11.7565 -11.7565 -11.7336 -11.7336 -11.7100 -11.7100 -1.4757 -1.4757 -1.1695 -1.1695 2.8315 2.8315 4.1494 4.1494 4.8204 4.8204 5.8335 5.8335 6.6384 6.6384 8.1189 8.1189 8.1245 8.1245 9.1837 9.1837 9.4333 9.4333 10.8748 10.8748 11.8123 11.8123 12.4460 12.4460 k = 0.3616 0.5358 0.3474 ( 3874 PWs) bands (ev): -30.7612 -30.7612 -30.7591 -30.7591 -12.1242 -12.1242 -12.1168 -12.1168 -11.7750 -11.7750 -11.7587 -11.7587 -11.7335 -11.7335 -11.7093 -11.7093 -1.4566 -1.4566 -1.1155 -1.1155 2.7197 2.7197 4.1479 4.1479 4.8046 4.8046 5.8304 5.8304 6.5977 6.5977 8.0930 8.0930 8.1699 8.1699 9.1688 9.1688 9.3614 9.3614 11.0199 11.0199 11.8207 11.8207 12.4027 12.4027 k = 0.3553 0.5502 0.3631 ( 3872 PWs) bands (ev): -30.7612 -30.7612 -30.7589 -30.7589 -12.1254 -12.1254 -12.1178 -12.1178 -11.7764 -11.7764 -11.7609 -11.7609 -11.7335 -11.7335 -11.7086 -11.7086 -1.4379 -1.4379 -1.0594 -1.0594 2.6077 2.6077 4.1444 4.1444 4.7903 4.7903 5.8273 5.8273 6.5614 6.5614 8.0630 8.0630 8.2199 8.2199 9.1613 9.1613 9.2908 9.2908 11.1559 11.1559 11.8321 11.8321 12.3579 12.3579 k = 0.3491 0.5647 0.3789 ( 3884 PWs) bands (ev): -30.7611 -30.7611 -30.7586 -30.7586 -12.1267 -12.1267 -12.1190 -12.1190 -11.7777 -11.7777 -11.7632 -11.7632 -11.7335 -11.7335 -11.7079 -11.7079 -1.4198 -1.4198 -1.0010 -1.0010 2.4962 2.4962 4.1387 4.1387 4.7770 4.7770 5.8244 5.8244 6.5298 6.5298 8.0326 8.0326 8.2721 8.2721 9.1597 9.1597 9.2217 9.2217 11.2787 11.2787 11.8464 11.8464 12.3176 12.3176 k = 0.3428 0.5792 0.3947 ( 3888 PWs) bands (ev): -30.7611 -30.7611 -30.7584 -30.7584 -12.1280 -12.1280 -12.1201 -12.1201 -11.7788 -11.7788 -11.7654 -11.7654 -11.7336 -11.7336 -11.7072 -11.7072 -1.4024 -1.4024 -0.9406 -0.9406 2.3855 2.3855 4.1308 4.1308 4.7645 4.7645 5.8215 5.8215 6.5030 6.5030 8.0031 8.0031 8.3266 8.3266 9.1528 9.1528 9.1641 9.1641 11.3820 11.3820 11.8636 11.8636 12.2899 12.2899 k = 0.3365 0.5937 0.4105 ( 3886 PWs) bands (ev): -30.7611 -30.7611 -30.7582 -30.7582 -12.1292 -12.1292 -12.1212 -12.1212 -11.7799 -11.7799 -11.7675 -11.7675 -11.7336 -11.7336 -11.7064 -11.7064 -1.3861 -1.3861 -0.8781 -0.8781 2.2762 2.2762 4.1204 4.1204 4.7528 4.7528 5.8189 5.8189 6.4810 6.4810 7.9756 7.9756 8.3832 8.3832 9.0873 9.0873 9.1702 9.1702 11.4575 11.4575 11.8835 11.8835 12.2841 12.2841 k = 0.3302 0.6082 0.4263 ( 3880 PWs) bands (ev): -30.7610 -30.7610 -30.7579 -30.7579 -12.1304 -12.1304 -12.1222 -12.1222 -11.7809 -11.7809 -11.7695 -11.7695 -11.7337 -11.7337 -11.7056 -11.7056 -1.3708 -1.3708 -0.8136 -0.8136 2.1684 2.1684 4.1075 4.1075 4.7417 4.7417 5.8165 5.8165 6.4640 6.4640 7.9513 7.9513 8.4420 8.4420 9.0225 9.0225 9.1796 9.1796 11.4981 11.4981 11.9059 11.9059 12.3084 12.3084 k = 0.3239 0.6226 0.4421 ( 3880 PWs) bands (ev): -30.7610 -30.7610 -30.7577 -30.7577 -12.1315 -12.1315 -12.1232 -12.1232 -11.7818 -11.7818 -11.7715 -11.7715 -11.7339 -11.7339 -11.7048 -11.7048 -1.3570 -1.3570 -0.7472 -0.7472 2.0625 2.0625 4.0920 4.0920 4.7314 4.7314 5.8143 5.8143 6.4518 6.4518 7.9308 7.9308 8.5029 8.5029 8.9592 8.9592 9.1909 9.1909 11.5026 11.5026 11.9300 11.9300 12.3643 12.3643 k = 0.3176 0.6371 0.4579 ( 3884 PWs) bands (ev): -30.7610 -30.7610 -30.7575 -30.7575 -12.1326 -12.1326 -12.1242 -12.1242 -11.7827 -11.7827 -11.7734 -11.7734 -11.7340 -11.7340 -11.7040 -11.7040 -1.3448 -1.3448 -0.6790 -0.6790 1.9588 1.9588 4.0739 4.0739 4.7219 4.7219 5.8123 5.8123 6.4445 6.4445 7.9149 7.9149 8.5659 8.5659 8.8974 8.8974 9.2033 9.2033 11.4776 11.4776 11.9552 11.9552 12.4456 12.4456 k = 0.3113 0.6516 0.4737 ( 3896 PWs) bands (ev): -30.7610 -30.7610 -30.7572 -30.7572 -12.1337 -12.1337 -12.1251 -12.1251 -11.7835 -11.7835 -11.7752 -11.7752 -11.7342 -11.7342 -11.7031 -11.7031 -1.3344 -1.3344 -0.6090 -0.6090 1.8576 1.8576 4.0532 4.0532 4.7134 4.7134 5.8106 5.8106 6.4418 6.4418 7.9040 7.9040 8.6309 8.6309 8.8370 8.8370 9.2161 9.2161 11.4323 11.4323 11.9803 11.9803 12.5434 12.5435 k = 0.3050 0.6661 0.4895 ( 3904 PWs) bands (ev): -30.7610 -30.7610 -30.7570 -30.7570 -12.1347 -12.1347 -12.1260 -12.1260 -11.7842 -11.7842 -11.7769 -11.7769 -11.7344 -11.7344 -11.7023 -11.7023 -1.3260 -1.3260 -0.5374 -0.5374 1.7591 1.7591 4.0301 4.0301 4.7061 4.7061 5.8092 5.8092 6.4436 6.4436 7.8986 7.8986 8.6979 8.6979 8.7782 8.7782 9.2288 9.2288 11.3743 11.3743 12.0037 12.0037 12.5585 12.5596 k = 0.2987 0.6806 0.5052 ( 3900 PWs) bands (ev): -30.7611 -30.7611 -30.7568 -30.7568 -12.1357 -12.1357 -12.1267 -12.1267 -11.7848 -11.7848 -11.7784 -11.7784 -11.7347 -11.7347 -11.7015 -11.7015 -1.3199 -1.3199 -0.4641 -0.4641 1.6634 1.6634 4.0045 4.0045 4.7002 4.7002 5.8080 5.8080 6.4496 6.4496 7.8989 7.8989 8.7209 8.7209 8.7669 8.7669 9.2411 9.2411 11.3086 11.3086 12.0235 12.0235 12.4898 12.4898 k = 0.2924 0.6951 0.5210 ( 3896 PWs) bands (ev): -30.7611 -30.7611 -30.7566 -30.7566 -12.1365 -12.1365 -12.1273 -12.1273 -11.7854 -11.7854 -11.7797 -11.7797 -11.7349 -11.7349 -11.7006 -11.7006 -1.3161 -1.3161 -0.3895 -0.3895 1.5709 1.5709 3.9769 3.9769 4.6961 4.6961 5.8072 5.8072 6.4597 6.4597 7.9050 7.9050 8.6651 8.6651 8.8378 8.8378 9.2526 9.2526 11.2384 11.2384 12.0375 12.0375 12.4230 12.4230 k = 0.2862 0.7095 0.5368 ( 3882 PWs) bands (ev): -30.7611 -30.7611 -30.7564 -30.7564 -12.1373 -12.1373 -12.1277 -12.1277 -11.7860 -11.7860 -11.7808 -11.7808 -11.7352 -11.7352 -11.6998 -11.6998 -1.3150 -1.3150 -0.3134 -0.3134 1.4815 1.4815 3.9474 3.9474 4.6940 4.6940 5.8068 5.8068 6.4735 6.4735 7.9170 7.9170 8.6107 8.6107 8.9106 8.9106 9.2630 9.2630 11.1659 11.1659 12.0433 12.0433 12.3584 12.3584 k = 0.2799 0.7240 0.5526 ( 3876 PWs) bands (ev): -30.7612 -30.7612 -30.7562 -30.7562 -12.1380 -12.1380 -12.1281 -12.1281 -11.7867 -11.7867 -11.7816 -11.7816 -11.7355 -11.7355 -11.6989 -11.6989 -1.3167 -1.3167 -0.2362 -0.2362 1.3955 1.3955 3.9162 3.9162 4.6942 4.6942 5.8066 5.8066 6.4908 6.4908 7.9349 7.9349 8.5578 8.5578 8.9851 8.9851 9.2722 9.2722 11.0925 11.0925 12.0392 12.0392 12.2961 12.2961 k = 0.2736 0.7385 0.5684 ( 3872 PWs) bands (ev): -30.7613 -30.7613 -30.7560 -30.7560 -12.1387 -12.1387 -12.1283 -12.1283 -11.7874 -11.7874 -11.7821 -11.7821 -11.7358 -11.7358 -11.6981 -11.6981 -1.3213 -1.3213 -0.1580 -0.1580 1.3130 1.3130 3.8838 3.8838 4.6969 4.6969 5.8068 5.8068 6.5113 6.5113 7.9586 7.9586 8.5063 8.5063 9.0613 9.0613 9.2799 9.2799 11.0189 11.0189 12.0245 12.0245 12.2363 12.2364 k = 0.2736 0.7385 0.5684 ( 3872 PWs) bands (ev): -30.7613 -30.7613 -30.7560 -30.7560 -12.1387 -12.1387 -12.1283 -12.1283 -11.7874 -11.7874 -11.7821 -11.7821 -11.7358 -11.7358 -11.6981 -11.6981 -1.3213 -1.3213 -0.1580 -0.1580 1.3130 1.3130 3.8838 3.8838 4.6969 4.6969 5.8068 5.8068 6.5113 6.5113 7.9586 7.9586 8.5063 8.5063 9.0613 9.0613 9.2799 9.2799 11.0189 11.0189 12.0245 12.0245 12.2363 12.2364 k = 0.2525 0.7343 0.5729 ( 3878 PWs) bands (ev): -30.7613 -30.7613 -30.7560 -30.7560 -12.1389 -12.1389 -12.1284 -12.1284 -11.7877 -11.7877 -11.7822 -11.7822 -11.7359 -11.7359 -11.6979 -11.6979 -1.3237 -1.3237 -0.1339 -0.1339 1.2893 1.2893 3.8679 3.8679 4.7083 4.7083 5.8070 5.8070 6.5075 6.5075 7.9774 7.9774 8.4894 8.4894 9.0870 9.0870 9.2819 9.2819 10.9829 10.9829 12.0275 12.0275 12.1981 12.1981 k = 0.2315 0.7301 0.5775 ( 3881 PWs) bands (ev): -30.7613 -30.7613 -30.7559 -30.7559 -12.1391 -12.1391 -12.1284 -12.1284 -11.7881 -11.7881 -11.7821 -11.7821 -11.7360 -11.7360 -11.6976 -11.6976 -1.3272 -1.3272 -0.1075 -0.1075 1.2648 1.2648 3.8411 3.8411 4.7384 4.7384 5.8073 5.8073 6.4840 6.4840 8.0177 8.0177 8.4693 8.4693 9.1180 9.1180 9.2838 9.2838 10.9193 10.9193 12.0467 12.0467 12.1340 12.1340 k = 0.2104 0.7260 0.5821 ( 3880 PWs) bands (ev): -30.7614 -30.7614 -30.7559 -30.7559 -12.1393 -12.1393 -12.1284 -12.1284 -11.7885 -11.7885 -11.7820 -11.7820 -11.7361 -11.7361 -11.6973 -11.6973 -1.3314 -1.3314 -0.0794 -0.0794 1.2401 1.2401 3.8068 3.8068 4.7838 4.7838 5.8076 5.8076 6.4431 6.4431 8.0772 8.0772 8.4476 8.4476 9.1524 9.1524 9.2856 9.2856 10.8333 10.8333 12.0621 12.0621 12.0790 12.0790 k = 0.1894 0.7218 0.5866 ( 3878 PWs) bands (ev): -30.7614 -30.7614 -30.7558 -30.7558 -12.1395 -12.1395 -12.1284 -12.1284 -11.7890 -11.7890 -11.7818 -11.7818 -11.7361 -11.7361 -11.6971 -11.6971 -1.3362 -1.3362 -0.0504 -0.0504 1.2154 1.2154 3.7684 3.7684 4.8411 4.8411 5.8080 5.8080 6.3877 6.3877 8.1526 8.1526 8.4257 8.4257 9.1883 9.1883 9.2873 9.2873 10.7310 10.7310 11.9906 11.9906 12.1187 12.1187 k = 0.1684 0.7176 0.5912 ( 3882 PWs) bands (ev): -30.7615 -30.7615 -30.7558 -30.7558 -12.1397 -12.1397 -12.1285 -12.1285 -11.7895 -11.7895 -11.7817 -11.7817 -11.7362 -11.7362 -11.6968 -11.6968 -1.3411 -1.3411 -0.0212 -0.0212 1.1912 1.1912 3.7288 3.7288 4.9075 4.9075 5.8084 5.8084 6.3209 6.3209 8.2401 8.2401 8.4045 8.4045 9.2244 9.2244 9.2888 9.2888 10.6177 10.6177 11.9221 11.9221 12.1622 12.1622 k = 0.1473 0.7134 0.5957 ( 3882 PWs) bands (ev): -30.7615 -30.7615 -30.7557 -30.7557 -12.1398 -12.1398 -12.1285 -12.1285 -11.7899 -11.7899 -11.7815 -11.7815 -11.7363 -11.7363 -11.6966 -11.6966 -1.3459 -1.3459 0.0074 0.0074 1.1678 1.1678 3.6902 3.6902 4.9807 4.9807 5.8089 5.8089 6.2456 6.2456 8.3365 8.3365 8.3848 8.3848 9.2595 9.2595 9.2901 9.2901 10.4980 10.4980 11.8584 11.8584 12.2058 12.2058 k = 0.1263 0.7093 0.6003 ( 3887 PWs) bands (ev): -30.7615 -30.7615 -30.7557 -30.7557 -12.1399 -12.1399 -12.1285 -12.1285 -11.7904 -11.7904 -11.7813 -11.7813 -11.7363 -11.7363 -11.6964 -11.6964 -1.3505 -1.3505 0.0346 0.0346 1.1459 1.1459 3.6543 3.6543 5.0592 5.0592 5.8093 5.8093 6.1641 6.1641 8.3669 8.3669 8.4385 8.4385 9.2906 9.2906 9.2932 9.2932 10.3756 10.3756 11.8007 11.8007 12.2471 12.2471 k = 0.1052 0.7051 0.6048 ( 3889 PWs) bands (ev): -30.7616 -30.7616 -30.7556 -30.7556 -12.1400 -12.1400 -12.1285 -12.1285 -11.7908 -11.7908 -11.7812 -11.7812 -11.7364 -11.7364 -11.6962 -11.6962 -1.3547 -1.3547 0.0596 0.0596 1.1259 1.1259 3.6223 3.6223 5.1415 5.1415 5.8097 5.8097 6.0784 6.0784 8.3514 8.3514 8.5426 8.5426 9.2921 9.2921 9.3225 9.3225 10.2542 10.2542 11.7499 11.7499 12.2842 12.2842 k = 0.0842 0.7009 0.6094 ( 3893 PWs) bands (ev): -30.7616 -30.7616 -30.7556 -30.7556 -12.1401 -12.1401 -12.1286 -12.1286 -11.7911 -11.7911 -11.7811 -11.7811 -11.7364 -11.7364 -11.6960 -11.6960 -1.3583 -1.3583 0.0815 0.0815 1.1084 1.1084 3.5951 3.5951 5.2265 5.2265 5.8100 5.8100 5.9900 5.9900 8.3383 8.3383 8.6449 8.6449 9.2929 9.2929 9.3484 9.3484 10.1376 10.1376 11.7071 11.7071 12.3157 12.3157 k = 0.0631 0.6967 0.6139 ( 3893 PWs) bands (ev): -30.7616 -30.7616 -30.7555 -30.7555 -12.1402 -12.1402 -12.1286 -12.1286 -11.7913 -11.7913 -11.7810 -11.7810 -11.7364 -11.7364 -11.6959 -11.6959 -1.3612 -1.3612 0.0996 0.0996 1.0940 1.0940 3.5734 3.5734 5.3128 5.3128 5.8102 5.8102 5.9008 5.9008 8.3280 8.3280 8.7403 8.7403 9.2934 9.2934 9.3695 9.3695 10.0313 10.0313 11.6728 11.6728 12.3410 12.3410 k = 0.0421 0.6926 0.6185 ( 3895 PWs) bands (ev): -30.7617 -30.7617 -30.7555 -30.7555 -12.1402 -12.1402 -12.1286 -12.1286 -11.7915 -11.7915 -11.7809 -11.7809 -11.7364 -11.7364 -11.6958 -11.6958 -1.3633 -1.3633 0.1131 0.1131 1.0833 1.0833 3.5575 3.5575 5.3983 5.3983 5.8065 5.8065 5.8169 5.8169 8.3206 8.3206 8.8213 8.8213 9.2937 9.2937 9.3851 9.3851 9.9426 9.9426 11.6478 11.6478 12.3594 12.3594 k = 0.0210 0.6884 0.6230 ( 3894 PWs) bands (ev): -30.7617 -30.7617 -30.7555 -30.7555 -12.1402 -12.1402 -12.1286 -12.1286 -11.7916 -11.7916 -11.7809 -11.7809 -11.7365 -11.7365 -11.6957 -11.6957 -1.3646 -1.3646 0.1215 0.1215 1.0766 1.0766 3.5479 3.5479 5.4764 5.4764 5.7328 5.7328 5.8112 5.8112 8.3161 8.3161 8.8775 8.8775 9.2938 9.2938 9.3948 9.3948 9.8819 9.8819 11.6326 11.6326 12.3705 12.3705 k = 0.0000 0.6842 0.6276 ( 3890 PWs) bands (ev): -30.7617 -30.7617 -30.7555 -30.7555 -12.1402 -12.1402 -12.1286 -12.1286 -11.7917 -11.7917 -11.7808 -11.7808 -11.7365 -11.7365 -11.6957 -11.6957 -1.3651 -1.3651 0.1243 0.1243 1.0744 1.0744 3.5446 3.5446 5.5173 5.5173 5.6915 5.6915 5.8112 5.8112 8.3146 8.3146 8.8979 8.8979 9.2938 9.2938 9.3980 9.3980 9.8599 9.8599 11.6276 11.6276 12.3742 12.3742 k = 0.0000 0.6842 0.6276 ( 3890 PWs) bands (ev): -30.7617 -30.7617 -30.7555 -30.7555 -12.1402 -12.1402 -12.1286 -12.1286 -11.7917 -11.7917 -11.7808 -11.7808 -11.7365 -11.7365 -11.6957 -11.6957 -1.3651 -1.3651 0.1243 0.1243 1.0744 1.0744 3.5446 3.5446 5.5173 5.5173 5.6915 5.6915 5.8112 5.8112 8.3146 8.3146 8.8979 8.8979 9.2938 9.2938 9.3980 9.3980 9.8599 9.8599 11.6276 11.6276 12.3742 12.3742 k = 0.0064 0.6695 0.6437 ( 3890 PWs) bands (ev): -30.7617 -30.7617 -30.7555 -30.7555 -12.1402 -12.1402 -12.1286 -12.1286 -11.7917 -11.7917 -11.7808 -11.7808 -11.7365 -11.7365 -11.6958 -11.6958 -1.3641 -1.3641 0.1245 0.1245 1.0750 1.0750 3.5445 3.5445 5.5164 5.5164 5.6915 5.6915 5.8064 5.8064 8.3093 8.3093 8.8980 8.8980 9.2780 9.2780 9.4148 9.4148 9.8659 9.8659 11.6270 11.6270 12.3824 12.3824 k = 0.0128 0.6547 0.6598 ( 3890 PWs) bands (ev): -30.7616 -30.7616 -30.7555 -30.7555 -12.1403 -12.1403 -12.1286 -12.1286 -11.7917 -11.7917 -11.7809 -11.7809 -11.7367 -11.7367 -11.6960 -11.6960 -1.3614 -1.3614 0.1249 0.1249 1.0771 1.0771 3.5441 3.5441 5.5132 5.5132 5.6913 5.6913 5.7927 5.7927 8.2939 8.2939 8.8980 8.8980 9.2412 9.2412 9.4555 9.4555 9.8830 9.8830 11.6256 11.6256 12.4062 12.4062 k = 0.0192 0.6399 0.6759 ( 3892 PWs) bands (ev): -30.7616 -30.7616 -30.7555 -30.7555 -12.1403 -12.1403 -12.1287 -12.1287 -11.7917 -11.7917 -11.7810 -11.7810 -11.7370 -11.7370 -11.6962 -11.6962 -1.3567 -1.3567 0.1256 0.1256 1.0806 1.0806 3.5433 3.5433 5.5068 5.5068 5.6911 5.6911 5.7718 5.7718 8.2691 8.2691 8.8973 8.8973 9.1929 9.1929 9.5124 9.5124 9.9089 9.9089 11.6244 11.6244 12.4444 12.4444 k = 0.0256 0.6252 0.6919 ( 3888 PWs) bands (ev): -30.7615 -30.7615 -30.7554 -30.7554 -12.1404 -12.1404 -12.1287 -12.1287 -11.7917 -11.7917 -11.7811 -11.7811 -11.7374 -11.7374 -11.6966 -11.6966 -1.3502 -1.3502 0.1266 0.1266 1.0854 1.0854 3.5420 3.5420 5.4954 5.4954 5.6907 5.6907 5.7468 5.7468 8.2360 8.2360 8.8951 8.8951 9.1360 9.1360 9.5843 9.5843 9.9410 9.9410 11.6245 11.6245 12.4947 12.4947 k = 0.0321 0.6104 0.7080 ( 3890 PWs) bands (ev): -30.7615 -30.7615 -30.7554 -30.7554 -12.1405 -12.1405 -12.1289 -12.1289 -11.7917 -11.7917 -11.7813 -11.7813 -11.7379 -11.7379 -11.6971 -11.6971 -1.3419 -1.3419 0.1278 0.1278 1.0915 1.0915 3.5400 3.5400 5.4763 5.4763 5.6901 5.6901 5.7219 5.7219 8.1959 8.1959 8.8905 8.8905 9.0723 9.0723 9.6704 9.6704 9.9771 9.9771 11.6271 11.6271 12.5522 12.5522 k = 0.0385 0.5957 0.7241 ( 3890 PWs) bands (ev): -30.7614 -30.7614 -30.7554 -30.7554 -12.1405 -12.1405 -12.1290 -12.1290 -11.7917 -11.7917 -11.7814 -11.7814 -11.7385 -11.7385 -11.6978 -11.6978 -1.3318 -1.3318 0.1292 0.1292 1.0991 1.0991 3.5370 3.5370 5.4468 5.4468 5.6889 5.6889 5.7016 5.7016 8.1498 8.1498 8.8829 8.8829 9.0032 9.0032 9.7696 9.7696 10.0162 10.0162 11.6332 11.6332 12.5935 12.5935 k = 0.0449 0.5809 0.7402 ( 3886 PWs) bands (ev): -30.7613 -30.7613 -30.7553 -30.7553 -12.1406 -12.1406 -12.1291 -12.1291 -11.7918 -11.7918 -11.7816 -11.7816 -11.7392 -11.7392 -11.6984 -11.6984 -1.3198 -1.3198 0.1308 0.1308 1.1079 1.1079 3.5328 3.5328 5.4061 5.4061 5.6851 5.6851 5.6908 5.6908 8.0991 8.0991 8.8713 8.8713 8.9300 8.9300 9.8791 9.8791 10.0587 10.0587 11.6435 11.6435 12.5405 12.5405 k = 0.0513 0.5661 0.7563 ( 3884 PWs) bands (ev): -30.7611 -30.7611 -30.7553 -30.7553 -12.1408 -12.1408 -12.1293 -12.1293 -11.7919 -11.7919 -11.7818 -11.7818 -11.7400 -11.7400 -11.6992 -11.6992 -1.3061 -1.3061 0.1325 0.1325 1.1181 1.1181 3.5268 3.5268 5.3556 5.3556 5.6802 5.6802 5.6880 5.6880 8.0447 8.0447 8.8485 8.8485 8.8608 8.8608 9.9916 9.9916 10.1100 10.1100 11.6585 11.6585 12.4383 12.4383 k = 0.0577 0.5514 0.7724 ( 3882 PWs) bands (ev): -30.7610 -30.7610 -30.7552 -30.7552 -12.1409 -12.1409 -12.1295 -12.1295 -11.7921 -11.7921 -11.7820 -11.7820 -11.7408 -11.7408 -11.7000 -11.7000 -1.2905 -1.2905 0.1342 0.1342 1.1295 1.1295 3.5186 3.5186 5.2985 5.2985 5.6803 5.6803 5.6857 5.6857 7.9875 7.9875 8.7728 8.7728 8.8377 8.8377 10.0824 10.0824 10.1932 10.1932 11.6784 11.6784 12.3284 12.3284 k = 0.0641 0.5366 0.7885 ( 3884 PWs) bands (ev): -30.7608 -30.7608 -30.7552 -30.7552 -12.1411 -12.1411 -12.1298 -12.1298 -11.7924 -11.7924 -11.7822 -11.7822 -11.7417 -11.7417 -11.7010 -11.7010 -1.2732 -1.2732 0.1360 0.1360 1.1422 1.1422 3.5078 3.5078 5.2378 5.2378 5.6828 5.6828 5.6851 5.6851 7.9283 7.9283 8.6919 8.6919 8.8139 8.8139 10.1382 10.1382 10.3202 10.3202 11.7030 11.7030 12.2178 12.2178 k = 0.0705 0.5219 0.8046 ( 3882 PWs) bands (ev): -30.7607 -30.7607 -30.7551 -30.7551 -12.1413 -12.1413 -12.1300 -12.1300 -11.7927 -11.7927 -11.7823 -11.7823 -11.7426 -11.7426 -11.7019 -11.7019 -1.2541 -1.2541 0.1376 0.1376 1.1562 1.1562 3.4937 3.4937 5.1763 5.1763 5.6796 5.6796 5.6930 5.6930 7.8678 7.8678 8.6096 8.6096 8.7860 8.7860 10.1806 10.1806 10.4680 10.4680 11.7319 11.7319 12.1087 12.1087 k = 0.0769 0.5071 0.8207 ( 3880 PWs) bands (ev): -30.7605 -30.7605 -30.7551 -30.7551 -12.1415 -12.1415 -12.1304 -12.1304 -11.7931 -11.7931 -11.7825 -11.7825 -11.7435 -11.7435 -11.7030 -11.7030 -1.2334 -1.2334 0.1391 0.1391 1.1713 1.1713 3.4758 3.4758 5.1161 5.1161 5.6754 5.6754 5.7039 5.7039 7.8064 7.8064 8.5266 8.5266 8.7542 8.7542 10.2188 10.2188 10.6264 10.6264 11.7639 11.7639 12.0036 12.0036 k = 0.0833 0.4923 0.8368 ( 3880 PWs) bands (ev): -30.7603 -30.7603 -30.7550 -30.7550 -12.1417 -12.1417 -12.1307 -12.1307 -11.7937 -11.7937 -11.7827 -11.7827 -11.7444 -11.7444 -11.7040 -11.7040 -1.2109 -1.2109 0.1403 0.1403 1.1877 1.1877 3.4534 3.4534 5.0591 5.0591 5.6703 5.6703 5.7172 5.7172 7.7448 7.7448 8.4433 8.4433 8.7186 8.7186 10.2550 10.2550 10.7923 10.7923 11.7917 11.7917 11.9100 11.9100 k = 0.0897 0.4776 0.8529 ( 3882 PWs) bands (ev): -30.7601 -30.7601 -30.7549 -30.7549 -12.1419 -12.1419 -12.1311 -12.1311 -11.7943 -11.7943 -11.7829 -11.7829 -11.7452 -11.7452 -11.7051 -11.7051 -1.1868 -1.1868 0.1412 0.1412 1.2051 1.2051 3.4262 3.4262 5.0067 5.0067 5.6642 5.6642 5.7325 5.7325 7.6834 7.6834 8.3604 8.3604 8.6794 8.6794 10.2898 10.2898 10.9642 10.9642 11.7651 11.7651 11.8788 11.8788 k = 0.0962 0.4628 0.8690 ( 3882 PWs) bands (ev): -30.7599 -30.7599 -30.7549 -30.7549 -12.1422 -12.1422 -12.1315 -12.1315 -11.7950 -11.7950 -11.7831 -11.7831 -11.7460 -11.7460 -11.7063 -11.7063 -1.1610 -1.1610 0.1416 0.1416 1.2238 1.2238 3.3936 3.3936 4.9601 4.9601 5.6570 5.6570 5.7496 5.7496 7.6225 7.6225 8.2781 8.2781 8.6370 8.6370 10.3236 10.3236 11.1409 11.1409 11.6803 11.6803 11.9139 11.9139 k = 0.1026 0.4481 0.8851 ( 3878 PWs) bands (ev): -30.7597 -30.7597 -30.7548 -30.7548 -12.1425 -12.1425 -12.1320 -12.1320 -11.7957 -11.7957 -11.7834 -11.7834 -11.7467 -11.7467 -11.7074 -11.7074 -1.1337 -1.1337 0.1415 0.1415 1.2435 1.2435 3.3554 3.3554 4.9200 4.9200 5.6485 5.6485 5.7685 5.7685 7.5625 7.5625 8.1969 8.1969 8.5915 8.5915 10.3565 10.3565 11.3215 11.3215 11.5904 11.5904 11.9624 11.9624 k = 0.1090 0.4333 0.9011 ( 3882 PWs) bands (ev): -30.7595 -30.7595 -30.7547 -30.7547 -12.1428 -12.1428 -12.1325 -12.1325 -11.7966 -11.7966 -11.7837 -11.7837 -11.7474 -11.7474 -11.7085 -11.7085 -1.1049 -1.1049 0.1407 0.1407 1.2642 1.2642 3.3118 3.3118 4.8870 4.8870 5.6388 5.6388 5.7891 5.7891 7.5035 7.5035 8.1171 8.1171 8.5432 8.5432 10.3886 10.3886 11.5003 11.5003 11.5085 11.5085 12.0164 12.0164 k = 0.1154 0.4185 0.9172 ( 3888 PWs) bands (ev): -30.7593 -30.7593 -30.7547 -30.7547 -12.1431 -12.1431 -12.1330 -12.1330 -11.7975 -11.7975 -11.7841 -11.7841 -11.7479 -11.7479 -11.7097 -11.7097 -1.0745 -1.0745 0.1392 0.1392 1.2860 1.2860 3.2628 3.2628 4.8612 4.8612 5.6278 5.6278 5.8112 5.8112 7.4459 7.4459 8.0391 8.0391 8.4923 8.4923 10.4199 10.4199 11.4210 11.4210 11.6914 11.6914 12.0743 12.0743 k = 0.1218 0.4038 0.9333 ( 3886 PWs) bands (ev): -30.7590 -30.7590 -30.7546 -30.7546 -12.1434 -12.1434 -12.1336 -12.1336 -11.7984 -11.7984 -11.7846 -11.7846 -11.7483 -11.7483 -11.7108 -11.7108 -1.0427 -1.0427 0.1367 0.1367 1.3088 1.3088 3.2089 3.2089 4.8424 4.8424 5.6154 5.6154 5.8349 5.8349 7.3897 7.3897 7.9633 7.9633 8.4390 8.4390 10.4505 10.4505 11.3439 11.3439 11.8788 11.8788 12.1357 12.1357 k = 0.1282 0.3890 0.9494 ( 3884 PWs) bands (ev): -30.7588 -30.7588 -30.7545 -30.7545 -12.1437 -12.1437 -12.1341 -12.1341 -11.7993 -11.7993 -11.7851 -11.7851 -11.7485 -11.7485 -11.7119 -11.7119 -1.0096 -1.0096 0.1333 0.1333 1.3326 1.3326 3.1506 3.1506 4.8305 4.8305 5.6017 5.6017 5.8602 5.8602 7.3351 7.3351 7.8899 7.8899 8.3835 8.3835 10.4804 10.4804 11.2725 11.2725 12.0667 12.0667 12.2000 12.2000 k = 0.1346 0.3743 0.9655 ( 3884 PWs) bands (ev): -30.7586 -30.7586 -30.7545 -30.7545 -12.1440 -12.1440 -12.1348 -12.1348 -11.8003 -11.8003 -11.7857 -11.7857 -11.7486 -11.7486 -11.7130 -11.7130 -0.9751 -0.9751 0.1287 0.1287 1.3573 1.3573 3.0887 3.0887 4.8247 4.8247 5.5867 5.5867 5.8869 5.8869 7.2822 7.2822 7.8192 7.8192 8.3260 8.3260 10.5095 10.5095 11.2068 11.2068 12.2537 12.2537 12.2676 12.2676 k = 0.1410 0.3595 0.9816 ( 3888 PWs) bands (ev): -30.7583 -30.7583 -30.7544 -30.7544 -12.1444 -12.1444 -12.1354 -12.1354 -11.8013 -11.8013 -11.7864 -11.7864 -11.7486 -11.7486 -11.7141 -11.7141 -0.9395 -0.9395 0.1228 0.1228 1.3830 1.3830 3.0239 3.0239 4.8246 4.8246 5.5704 5.5704 5.9151 5.9151 7.2310 7.2310 7.7516 7.7516 8.2668 8.2668 10.5379 10.5379 11.1471 11.1471 12.3367 12.3367 12.4403 12.4403 k = 0.1474 0.3447 0.9977 ( 3888 PWs) bands (ev): -30.7581 -30.7581 -30.7544 -30.7544 -12.1447 -12.1447 -12.1361 -12.1361 -11.8023 -11.8023 -11.7872 -11.7872 -11.7484 -11.7484 -11.7152 -11.7152 -0.9026 -0.9026 0.1155 0.1155 1.4095 1.4095 2.9570 2.9570 4.8295 4.8295 5.5530 5.5530 5.9448 5.9448 7.1815 7.1815 7.6874 7.6874 8.2061 8.2061 10.5653 10.5653 11.0934 11.0934 12.4088 12.4088 12.6236 12.6236 k = 0.1538 0.3300 1.0138 ( 3886 PWs) bands (ev): -30.7579 -30.7579 -30.7543 -30.7543 -12.1450 -12.1450 -12.1368 -12.1368 -11.8033 -11.8033 -11.7880 -11.7880 -11.7482 -11.7482 -11.7163 -11.7163 -0.8647 -0.8647 0.1067 0.1067 1.4370 1.4370 2.8886 2.8886 4.8388 4.8388 5.5344 5.5344 5.9759 5.9759 7.1337 7.1337 7.6268 7.6268 8.1441 8.1441 10.5919 10.5919 11.0457 11.0457 12.4831 12.4831 12.8027 12.8027 k = 0.1603 0.3152 1.0299 ( 3880 PWs) bands (ev): -30.7576 -30.7576 -30.7543 -30.7543 -12.1453 -12.1453 -12.1374 -12.1374 -11.8042 -11.8042 -11.7888 -11.7888 -11.7478 -11.7478 -11.7173 -11.7173 -0.8258 -0.8258 0.0963 0.0963 1.4654 1.4654 2.8194 2.8194 4.8517 4.8517 5.5148 5.5148 6.0084 6.0084 7.0876 7.0876 7.5701 7.5701 8.0811 8.0811 10.6174 10.6174 11.0039 11.0039 12.5596 12.5596 12.9761 12.9761 k = 0.1667 0.3005 1.0460 ( 3880 PWs) bands (ev): -30.7574 -30.7574 -30.7543 -30.7543 -12.1456 -12.1456 -12.1382 -12.1382 -11.8051 -11.8051 -11.7896 -11.7896 -11.7473 -11.7473 -11.7183 -11.7183 -0.7861 -0.7861 0.0842 0.0842 1.4947 1.4947 2.7501 2.7501 4.8678 4.8678 5.4943 5.4943 6.0422 6.0422 7.0431 7.0431 7.5176 7.5176 8.0175 8.0175 10.6418 10.6418 10.9677 10.9677 12.6379 12.6379 13.1420 13.1420 k = 0.1731 0.2857 1.0621 ( 3876 PWs) bands (ev): -30.7571 -30.7571 -30.7543 -30.7543 -12.1459 -12.1459 -12.1388 -12.1388 -11.8060 -11.8060 -11.7904 -11.7904 -11.7467 -11.7467 -11.7193 -11.7193 -0.7455 -0.7455 0.0702 0.0702 1.5249 1.5249 2.6810 2.6810 4.8865 4.8865 5.4730 5.4730 6.0773 6.0773 7.0001 7.0001 7.4696 7.4696 7.9535 7.9535 10.6651 10.6651 10.9368 10.9368 12.7181 12.7181 13.2983 13.2983 k = 0.1795 0.2709 1.0782 ( 3874 PWs) bands (ev): -30.7569 -30.7569 -30.7542 -30.7542 -12.1462 -12.1462 -12.1395 -12.1395 -11.8068 -11.8068 -11.7913 -11.7913 -11.7461 -11.7461 -11.7202 -11.7202 -0.7044 -0.7044 0.0543 0.0543 1.5561 1.5561 2.6127 2.6127 4.9072 4.9072 5.4510 5.4510 6.1137 6.1137 6.9586 6.9586 7.4263 7.4263 7.8896 7.8896 10.6870 10.6870 10.9110 10.9110 12.7998 12.7998 13.4410 13.4412 k = 0.1859 0.2562 1.0942 ( 3872 PWs) bands (ev): -30.7567 -30.7567 -30.7542 -30.7542 -12.1464 -12.1464 -12.1402 -12.1402 -11.8076 -11.8076 -11.7921 -11.7921 -11.7454 -11.7454 -11.7212 -11.7212 -0.6627 -0.6627 0.0364 0.0364 1.5882 1.5882 2.5456 2.5456 4.9297 4.9297 5.4285 5.4285 6.1511 6.1511 6.9183 6.9183 7.3880 7.3880 7.8261 7.8261 10.7075 10.7075 10.8899 10.8899 12.8830 12.8830 13.4945 13.4945 k = 0.1923 0.2414 1.1103 ( 3876 PWs) bands (ev): -30.7565 -30.7565 -30.7543 -30.7543 -12.1466 -12.1466 -12.1409 -12.1409 -11.8083 -11.8083 -11.7928 -11.7928 -11.7447 -11.7447 -11.7221 -11.7221 -0.6206 -0.6206 0.0165 0.0165 1.6213 1.6213 2.4799 2.4799 4.9534 4.9534 5.4054 5.4054 6.1896 6.1896 6.8793 6.8793 7.3549 7.3549 7.7635 7.7635 10.7264 10.7264 10.8729 10.8729 12.9673 12.9673 13.5289 13.5289 k = 0.1987 0.2267 1.1264 ( 3878 PWs) bands (ev): -30.7563 -30.7563 -30.7543 -30.7543 -12.1468 -12.1468 -12.1415 -12.1415 -11.8090 -11.8090 -11.7935 -11.7935 -11.7440 -11.7440 -11.7230 -11.7230 -0.5783 -0.5783 -0.0055 -0.0055 1.6555 1.6555 2.4159 2.4159 4.9781 4.9781 5.3820 5.3820 6.2288 6.2288 6.8412 6.8412 7.3274 7.3274 7.7024 7.7024 10.7437 10.7437 10.8597 10.8597 13.0525 13.0525 13.5611 13.5611 k = 0.2051 0.2119 1.1425 ( 3882 PWs) bands (ev): -30.7561 -30.7561 -30.7543 -30.7543 -12.1469 -12.1469 -12.1422 -12.1422 -11.8096 -11.8096 -11.7942 -11.7942 -11.7433 -11.7433 -11.7238 -11.7238 -0.5359 -0.5359 -0.0295 -0.0295 1.6908 1.6908 2.3537 2.3537 5.0034 5.0034 5.3582 5.3582 6.2688 6.2688 6.8040 6.8040 7.3056 7.3056 7.6432 7.6432 10.7593 10.7593 10.8495 10.8495 13.1382 13.1382 13.5897 13.5897 k = 0.2115 0.1971 1.1586 ( 3880 PWs) bands (ev): -30.7559 -30.7559 -30.7544 -30.7544 -12.1470 -12.1470 -12.1427 -12.1427 -11.8101 -11.8101 -11.7948 -11.7948 -11.7426 -11.7426 -11.7246 -11.7246 -0.4937 -0.4937 -0.0556 -0.0556 1.7273 1.7273 2.2936 2.2936 5.0292 5.0292 5.3341 5.3341 6.3091 6.3091 6.7674 6.7674 7.2899 7.2899 7.5864 7.5864 10.7731 10.7731 10.8420 10.8420 13.2239 13.2239 13.6127 13.6127 k = 0.2179 0.1824 1.1747 ( 3878 PWs) bands (ev): -30.7557 -30.7557 -30.7544 -30.7544 -12.1471 -12.1471 -12.1432 -12.1432 -11.8106 -11.8106 -11.7953 -11.7953 -11.7419 -11.7419 -11.7254 -11.7254 -0.4516 -0.4516 -0.0838 -0.0838 1.7651 1.7651 2.2355 2.2355 5.0553 5.0553 5.3098 5.3098 6.3497 6.3497 6.7312 6.7312 7.2804 7.2804 7.5328 7.5328 10.7850 10.7850 10.8366 10.8366 13.3087 13.3087 13.6284 13.6284 k = 0.2244 0.1676 1.1908 ( 3876 PWs) bands (ev): -30.7555 -30.7555 -30.7545 -30.7545 -12.1471 -12.1471 -12.1437 -12.1437 -11.8109 -11.8109 -11.7957 -11.7957 -11.7413 -11.7413 -11.7260 -11.7260 -0.4100 -0.4100 -0.1138 -0.1138 1.8043 1.8043 2.1796 2.1796 5.0814 5.0814 5.2852 5.2852 6.3902 6.3902 6.6951 6.6951 7.2774 7.2774 7.4828 7.4828 10.7952 10.7952 10.8327 10.8327 13.3916 13.3916 13.6360 13.6360 k = 0.2308 0.1529 1.2069 ( 3878 PWs) bands (ev): -30.7553 -30.7553 -30.7546 -30.7546 -12.1471 -12.1471 -12.1441 -12.1441 -11.8112 -11.8112 -11.7960 -11.7960 -11.7408 -11.7408 -11.7265 -11.7265 -0.3690 -0.3690 -0.1457 -0.1457 1.8450 1.8450 2.1258 2.1258 5.1075 5.1075 5.2605 5.2605 6.4305 6.4305 6.6590 6.6590 7.2809 7.2809 7.4371 7.4371 10.8035 10.8035 10.8297 10.8297 13.4707 13.4707 13.6368 13.6368 k = 0.2372 0.1381 1.2230 ( 3878 PWs) bands (ev): -30.7552 -30.7552 -30.7547 -30.7547 -12.1471 -12.1471 -12.1444 -12.1444 -11.8114 -11.8114 -11.7962 -11.7962 -11.7404 -11.7404 -11.7270 -11.7270 -0.3288 -0.3288 -0.1794 -0.1794 1.8872 1.8872 2.0741 2.0741 5.1335 5.1335 5.2355 5.2355 6.4702 6.4702 6.6225 6.6225 7.2910 7.2910 7.3963 7.3963 10.8101 10.8101 10.8273 10.8273 13.5419 13.5419 13.6330 13.6330 k = 0.2436 0.1233 1.2391 ( 3874 PWs) bands (ev): -30.7550 -30.7550 -30.7548 -30.7548 -12.1470 -12.1470 -12.1446 -12.1446 -11.8115 -11.8115 -11.7964 -11.7964 -11.7401 -11.7401 -11.7272 -11.7272 -0.2896 -0.2896 -0.2147 -0.2147 1.9311 1.9311 2.0245 2.0245 5.1592 5.1592 5.2104 5.2104 6.5093 6.5093 6.5856 6.5856 7.3077 7.3077 7.3611 7.3611 10.8149 10.8149 10.8251 10.8251 13.5946 13.5946 13.6270 13.6270 k = 0.2500 0.1086 1.2552 ( 3868 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1470 -12.1470 -12.1446 -12.1446 -11.8116 -11.8116 -11.7964 -11.7964 -11.7400 -11.7400 -11.7273 -11.7273 -0.2523 -0.2523 -0.2507 -0.2507 1.9749 1.9749 1.9789 1.9789 5.1830 5.1830 5.1868 5.1868 6.5450 6.5450 6.5506 6.5506 7.3273 7.3273 7.3352 7.3352 10.8169 10.8169 10.8239 10.8239 13.6170 13.6170 13.6184 13.6184 k = 0.2500 0.1086 1.2552 ( 3868 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1470 -12.1470 -12.1446 -12.1446 -11.8116 -11.8116 -11.7964 -11.7964 -11.7400 -11.7400 -11.7273 -11.7273 -0.2523 -0.2523 -0.2507 -0.2507 1.9749 1.9749 1.9789 1.9789 5.1830 5.1830 5.1868 5.1868 6.5450 6.5450 6.5506 6.5506 7.3273 7.3273 7.3352 7.3352 10.8169 10.8169 10.8239 10.8239 13.6170 13.6170 13.6184 13.6184 k = 0.2692 0.1169 1.2461 ( 3878 PWs) bands (ev): -30.7550 -30.7550 -30.7549 -30.7549 -12.1470 -12.1470 -12.1446 -12.1446 -11.8115 -11.8115 -11.7965 -11.7965 -11.7400 -11.7400 -11.7273 -11.7273 -0.2657 -0.2657 -0.2375 -0.2375 1.9595 1.9595 1.9946 1.9946 5.1744 5.1744 5.1947 5.1947 6.5346 6.5346 6.5656 6.5656 7.3178 7.3178 7.3400 7.3400 10.8208 10.8208 10.8277 10.8277 13.5497 13.5497 13.5735 13.5735 k = 0.2885 0.1253 1.2370 ( 3880 PWs) bands (ev): -30.7550 -30.7550 -30.7548 -30.7548 -12.1470 -12.1470 -12.1446 -12.1446 -11.8114 -11.8114 -11.7967 -11.7967 -11.7399 -11.7399 -11.7274 -11.7274 -0.2782 -0.2782 -0.2259 -0.2259 1.9451 1.9451 2.0101 2.0101 5.1643 5.1643 5.2029 5.2029 6.5263 6.5263 6.5874 6.5874 7.3010 7.3010 7.3424 7.3424 10.8319 10.8319 10.8395 10.8395 13.4425 13.4425 13.5016 13.5016 k = 0.3077 0.1336 1.2278 ( 3877 PWs) bands (ev): -30.7550 -30.7550 -30.7548 -30.7548 -12.1470 -12.1470 -12.1446 -12.1446 -11.8111 -11.8111 -11.7970 -11.7970 -11.7396 -11.7396 -11.7276 -11.7276 -0.2889 -0.2889 -0.2168 -0.2168 1.9338 1.9338 2.0234 2.0234 5.1545 5.1545 5.2095 5.2095 6.5228 6.5228 6.6131 6.6131 7.2799 7.2799 7.3402 7.3402 10.8479 10.8479 10.8607 10.8607 13.3312 13.3312 13.4225 13.4225 k = 0.3269 0.1420 1.2187 ( 3872 PWs) bands (ev): -30.7551 -30.7551 -30.7548 -30.7548 -12.1469 -12.1469 -12.1446 -12.1446 -11.8107 -11.8107 -11.7973 -11.7973 -11.7393 -11.7393 -11.7277 -11.7277 -0.2978 -0.2978 -0.2104 -0.2104 1.9260 1.9260 2.0344 2.0344 5.1457 5.1457 5.2143 5.2143 6.5242 6.5242 6.6421 6.6421 7.2549 7.2549 7.3333 7.3333 10.8683 10.8683 10.8904 10.8904 13.2206 13.2206 13.3404 13.3404 k = 0.3462 0.1503 1.2096 ( 3872 PWs) bands (ev): -30.7551 -30.7551 -30.7548 -30.7548 -12.1468 -12.1468 -12.1446 -12.1446 -11.8103 -11.8103 -11.7978 -11.7978 -11.7388 -11.7388 -11.7280 -11.7280 -0.3049 -0.3049 -0.2069 -0.2069 1.9216 1.9216 2.0431 2.0431 5.1381 5.1381 5.2170 5.2170 6.5306 6.5306 6.6734 6.6734 7.2269 7.2269 7.3224 7.3224 10.8928 10.8928 10.9264 10.9264 13.1141 13.1141 13.2575 13.2575 k = 0.3654 0.1587 1.2005 ( 3870 PWs) bands (ev): -30.7551 -30.7551 -30.7548 -30.7548 -12.1467 -12.1467 -12.1446 -12.1446 -11.8097 -11.8097 -11.7984 -11.7984 -11.7383 -11.7383 -11.7284 -11.7284 -0.3100 -0.3100 -0.2064 -0.2064 1.9210 1.9210 2.0493 2.0493 5.1323 5.1323 5.2175 5.2175 6.5418 6.5418 6.7058 6.7058 7.1969 7.1969 7.3081 7.3081 10.9210 10.9210 10.9665 10.9665 13.0144 13.0144 13.1757 13.1757 k = 0.3846 0.1670 1.1914 ( 3874 PWs) bands (ev): -30.7551 -30.7551 -30.7548 -30.7548 -12.1466 -12.1466 -12.1446 -12.1446 -11.8091 -11.8091 -11.7990 -11.7990 -11.7377 -11.7377 -11.7288 -11.7288 -0.3132 -0.3132 -0.2091 -0.2091 1.9242 1.9242 2.0530 2.0530 5.1284 5.1284 5.2158 5.2158 6.5576 6.5576 6.7375 6.7375 7.1668 7.1668 7.2912 7.2912 10.9519 10.9519 11.0079 11.0079 12.9246 12.9246 13.0965 13.0965 k = 0.4038 0.1754 1.1823 ( 3876 PWs) bands (ev): -30.7551 -30.7551 -30.7548 -30.7548 -12.1465 -12.1465 -12.1446 -12.1446 -11.8084 -11.8084 -11.7997 -11.7997 -11.7370 -11.7370 -11.7294 -11.7294 -0.3144 -0.3144 -0.2149 -0.2149 1.9312 1.9312 2.0541 2.0541 5.1269 5.1269 5.2118 5.2118 6.5777 6.5777 6.7655 6.7655 7.1395 7.1395 7.2725 7.2725 10.9843 10.9843 11.0476 11.0476 12.8483 12.8483 13.0217 13.0217 k = 0.4231 0.1837 1.1732 ( 3880 PWs) bands (ev): -30.7551 -30.7551 -30.7548 -30.7548 -12.1464 -12.1464 -12.1446 -12.1446 -11.8076 -11.8076 -11.8004 -11.8004 -11.7363 -11.7363 -11.7299 -11.7299 -0.3136 -0.3136 -0.2239 -0.2239 1.9421 1.9421 2.0528 2.0528 5.1280 5.1280 5.2056 5.2056 6.6014 6.6014 6.7854 6.7854 7.1198 7.1198 7.2530 7.2530 11.0167 11.0167 11.0820 11.0820 12.7887 12.7887 12.9530 12.9530 k = 0.4423 0.1921 1.1641 ( 3880 PWs) bands (ev): -30.7551 -30.7551 -30.7549 -30.7549 -12.1463 -12.1463 -12.1445 -12.1445 -11.8068 -11.8068 -11.8010 -11.8010 -11.7355 -11.7355 -11.7305 -11.7305 -0.3107 -0.3107 -0.2360 -0.2360 1.9566 1.9566 2.0488 2.0488 5.1317 5.1317 5.1972 5.1972 6.6281 6.6281 6.7917 6.7917 7.1131 7.1131 7.2336 7.2336 11.0474 11.0474 11.1077 11.1077 12.7495 12.7495 12.8921 12.8921 k = 0.4615 0.2004 1.1550 ( 3881 PWs) bands (ev): -30.7551 -30.7551 -30.7549 -30.7549 -12.1462 -12.1462 -12.1444 -12.1444 -11.8061 -11.8061 -11.8016 -11.8016 -11.7347 -11.7347 -11.7312 -11.7312 -0.3057 -0.3057 -0.2510 -0.2510 1.9749 1.9749 2.0423 2.0423 5.1384 5.1384 5.1868 5.1868 6.6567 6.6567 6.7807 6.7807 7.1234 7.1234 7.2153 7.2153 11.0747 11.0747 11.1219 11.1219 12.7332 12.7332 12.8408 12.8408 k = 0.4808 0.2088 1.1459 ( 3882 PWs) bands (ev): -30.7551 -30.7551 -30.7550 -30.7550 -12.1461 -12.1461 -12.1443 -12.1443 -11.8054 -11.8054 -11.8020 -11.8020 -11.7340 -11.7340 -11.7319 -11.7319 -0.2986 -0.2986 -0.2689 -0.2689 1.9965 1.9965 2.0332 2.0332 5.1480 5.1480 5.1746 5.1746 6.6862 6.6862 6.7541 6.7541 7.1493 7.1493 7.1995 7.1995 11.0965 11.0965 11.1230 11.1230 12.7414 12.7414 12.8009 12.8009 k = 0.5000 0.2172 1.1368 ( 3876 PWs) bands (ev): -30.7551 -30.7551 -30.7551 -30.7551 -12.1460 -12.1460 -12.1441 -12.1441 -11.8051 -11.8051 -11.8019 -11.8019 -11.7335 -11.7335 -11.7323 -11.7323 -0.2895 -0.2895 -0.2893 -0.2893 2.0205 2.0205 2.0226 2.0226 5.1603 5.1603 5.1611 5.1611 6.7109 6.7109 6.7206 6.7206 7.1836 7.1836 7.1902 7.1902 11.1103 11.1103 11.1123 11.1123 12.7730 12.7730 12.7743 12.7743 k = 0.5000 0.2172 1.1368 ( 3876 PWs) bands (ev): -30.7551 -30.7551 -30.7551 -30.7551 -12.1460 -12.1460 -12.1441 -12.1441 -11.8051 -11.8051 -11.8019 -11.8019 -11.7335 -11.7335 -11.7323 -11.7323 -0.2895 -0.2895 -0.2893 -0.2893 2.0205 2.0205 2.0226 2.0226 5.1603 5.1603 5.1611 5.1611 6.7109 6.7109 6.7206 6.7206 7.1836 7.1836 7.1902 7.1902 11.1103 11.1103 11.1123 11.1123 12.7730 12.7730 12.7743 12.7743 k = 0.5000 0.2172 1.1141 ( 3870 PWs) bands (ev): -30.7551 -30.7551 -30.7551 -30.7551 -12.1459 -12.1459 -12.1436 -12.1436 -11.8049 -11.8049 -11.8011 -11.8011 -11.7336 -11.7336 -11.7322 -11.7322 -0.3052 -0.3052 -0.3050 -0.3050 2.0388 2.0388 2.0414 2.0414 5.1594 5.1594 5.1604 5.1604 6.6941 6.6941 6.7043 6.7043 7.2243 7.2243 7.2310 7.2310 11.1017 11.1017 11.1040 11.1040 12.8036 12.8036 12.8050 12.8050 k = 0.5000 0.2172 1.0913 ( 3874 PWs) bands (ev): -30.7552 -30.7552 -30.7552 -30.7552 -12.1457 -12.1457 -12.1431 -12.1431 -11.8047 -11.8047 -11.8002 -11.8002 -11.7337 -11.7337 -11.7320 -11.7320 -0.3234 -0.3234 -0.3233 -0.3233 2.0604 2.0604 2.0633 2.0633 5.1582 5.1582 5.1594 5.1594 6.6788 6.6788 6.6895 6.6895 7.2676 7.2676 7.2741 7.2741 11.0942 11.0942 11.0967 11.0967 12.8368 12.8368 12.8384 12.8384 k = 0.5000 0.2172 1.0686 ( 3878 PWs) bands (ev): -30.7553 -30.7553 -30.7553 -30.7553 -12.1455 -12.1455 -12.1425 -12.1425 -11.8043 -11.8043 -11.7992 -11.7992 -11.7338 -11.7338 -11.7319 -11.7319 -0.3441 -0.3441 -0.3439 -0.3439 2.0851 2.0851 2.0883 2.0883 5.1568 5.1568 5.1581 5.1581 6.6655 6.6655 6.6766 6.6766 7.3127 7.3127 7.3189 7.3189 11.0888 11.0888 11.0914 11.0914 12.8719 12.8719 12.8735 12.8735 k = 0.5000 0.2172 1.0458 ( 3882 PWs) bands (ev): -30.7554 -30.7554 -30.7554 -30.7554 -12.1452 -12.1452 -12.1419 -12.1419 -11.8039 -11.8039 -11.7982 -11.7982 -11.7338 -11.7338 -11.7317 -11.7317 -0.3671 -0.3671 -0.3670 -0.3670 2.1129 2.1129 2.1164 2.1164 5.1551 5.1551 5.1566 5.1566 6.6545 6.6545 6.6658 6.6658 7.3592 7.3592 7.3650 7.3650 11.0862 11.0862 11.0890 11.0890 12.9079 12.9079 12.9096 12.9096 k = 0.5000 0.2172 1.0231 ( 3886 PWs) bands (ev): -30.7555 -30.7555 -30.7555 -30.7555 -12.1448 -12.1448 -12.1412 -12.1412 -11.8034 -11.8034 -11.7971 -11.7971 -11.7339 -11.7339 -11.7315 -11.7315 -0.3924 -0.3924 -0.3922 -0.3922 2.1436 2.1436 2.1475 2.1475 5.1530 5.1530 5.1547 5.1547 6.6461 6.6461 6.6576 6.6576 7.4066 7.4066 7.4120 7.4120 11.0873 11.0873 11.0901 11.0901 12.9442 12.9442 12.9459 12.9459 k = 0.5000 0.2172 1.0004 ( 3890 PWs) bands (ev): -30.7556 -30.7556 -30.7556 -30.7556 -12.1444 -12.1444 -12.1405 -12.1405 -11.8028 -11.8028 -11.7959 -11.7959 -11.7340 -11.7340 -11.7313 -11.7313 -0.4197 -0.4197 -0.4196 -0.4196 2.1774 2.1774 2.1816 2.1816 5.1505 5.1505 5.1523 5.1523 6.6402 6.6402 6.6518 6.6518 7.4547 7.4547 7.4596 7.4596 11.0927 11.0927 11.0955 11.0955 12.9801 12.9801 12.9816 12.9816 k = 0.5000 0.2172 0.9776 ( 3890 PWs) bands (ev): -30.7558 -30.7558 -30.7558 -30.7558 -12.1439 -12.1439 -12.1397 -12.1397 -11.8022 -11.8022 -11.7946 -11.7946 -11.7341 -11.7341 -11.7311 -11.7311 -0.4491 -0.4491 -0.4490 -0.4490 2.2141 2.2141 2.2185 2.2185 5.1476 5.1476 5.1496 5.1496 6.6370 6.6370 6.6488 6.6488 7.5032 7.5032 7.5075 7.5075 11.1031 11.1031 11.1058 11.1058 13.0147 13.0147 13.0161 13.0161 k = 0.5000 0.2172 0.9549 ( 3890 PWs) bands (ev): -30.7559 -30.7559 -30.7559 -30.7559 -12.1434 -12.1434 -12.1389 -12.1389 -11.8014 -11.8014 -11.7932 -11.7932 -11.7342 -11.7342 -11.7308 -11.7308 -0.4802 -0.4802 -0.4802 -0.4802 2.2536 2.2536 2.2582 2.2582 5.1443 5.1443 5.1464 5.1464 6.6366 6.6366 6.6485 6.6485 7.5519 7.5519 7.5557 7.5557 11.1190 11.1190 11.1216 11.1216 13.0473 13.0473 13.0482 13.0482 k = 0.5000 0.2172 0.9322 ( 3890 PWs) bands (ev): -30.7561 -30.7561 -30.7561 -30.7561 -12.1428 -12.1428 -12.1380 -12.1380 -11.8006 -11.8006 -11.7917 -11.7917 -11.7342 -11.7342 -11.7306 -11.7306 -0.5131 -0.5131 -0.5131 -0.5131 2.2958 2.2958 2.3007 2.3007 5.1405 5.1405 5.1428 5.1428 6.6389 6.6389 6.6508 6.6508 7.6006 7.6006 7.6039 7.6039 11.1407 11.1407 11.1433 11.1433 13.0760 13.0760 13.0762 13.0762 k = 0.5000 0.2172 0.9094 ( 3886 PWs) bands (ev): -30.7562 -30.7562 -30.7562 -30.7562 -12.1421 -12.1421 -12.1371 -12.1371 -11.7997 -11.7997 -11.7902 -11.7902 -11.7343 -11.7343 -11.7303 -11.7303 -0.5475 -0.5475 -0.5475 -0.5475 2.3407 2.3407 2.3458 2.3458 5.1362 5.1362 5.1387 5.1387 6.6438 6.6438 6.6559 6.6559 7.6494 7.6494 7.6520 7.6520 11.1688 11.1688 11.1711 11.1711 13.0949 13.0949 13.0963 13.0963 k = 0.5000 0.2172 0.8867 ( 3878 PWs) bands (ev): -30.7564 -30.7564 -30.7564 -30.7564 -12.1414 -12.1414 -12.1361 -12.1361 -11.7987 -11.7987 -11.7886 -11.7886 -11.7343 -11.7343 -11.7299 -11.7299 -0.5834 -0.5834 -0.5834 -0.5834 2.3882 2.3882 2.3935 2.3935 5.1316 5.1316 5.1341 5.1341 6.6515 6.6515 6.6636 6.6636 7.6980 7.6980 7.7001 7.7001 11.2032 11.2032 11.2054 11.2054 13.0877 13.0877 13.0927 13.0927 k = 0.5000 0.2172 0.8640 ( 3876 PWs) bands (ev): -30.7565 -30.7565 -30.7565 -30.7565 -12.1406 -12.1406 -12.1351 -12.1351 -11.7977 -11.7977 -11.7869 -11.7869 -11.7344 -11.7344 -11.7296 -11.7296 -0.6206 -0.6206 -0.6205 -0.6205 2.4382 2.4382 2.4436 2.4436 5.1265 5.1265 5.1292 5.1292 6.6617 6.6617 6.6739 6.6739 7.7466 7.7466 7.7481 7.7481 11.2442 11.2442 11.2462 11.2462 13.0263 13.0263 13.0347 13.0347 k = 0.5000 0.2172 0.8412 ( 3880 PWs) bands (ev): -30.7567 -30.7567 -30.7567 -30.7567 -12.1399 -12.1399 -12.1341 -12.1341 -11.7966 -11.7966 -11.7852 -11.7852 -11.7345 -11.7345 -11.7293 -11.7293 -0.6589 -0.6589 -0.6588 -0.6588 2.4905 2.4905 2.4961 2.4961 5.1210 5.1210 5.1239 5.1239 6.6744 6.6744 6.6867 6.6867 7.7952 7.7952 7.7962 7.7962 11.2918 11.2918 11.2936 11.2936 12.9210 12.9210 12.9301 12.9301 k = 0.5000 0.2172 0.8185 ( 3872 PWs) bands (ev): -30.7569 -30.7569 -30.7569 -30.7569 -12.1390 -12.1390 -12.1330 -12.1330 -11.7954 -11.7954 -11.7834 -11.7834 -11.7345 -11.7345 -11.7289 -11.7289 -0.6982 -0.6982 -0.6980 -0.6980 2.5450 2.5450 2.5508 2.5508 5.1153 5.1153 5.1182 5.1182 6.6895 6.6895 6.7018 6.7018 7.8439 7.8439 7.8443 7.8443 11.3460 11.3460 11.3474 11.3474 12.7975 12.7975 12.8065 12.8065 k = 0.5000 0.2172 0.7958 ( 3878 PWs) bands (ev): -30.7571 -30.7571 -30.7571 -30.7571 -12.1381 -12.1381 -12.1320 -12.1320 -11.7943 -11.7943 -11.7816 -11.7816 -11.7346 -11.7346 -11.7285 -11.7285 -0.7383 -0.7383 -0.7381 -0.7381 2.6017 2.6017 2.6076 2.6076 5.1093 5.1093 5.1124 5.1124 6.7068 6.7068 6.7193 6.7193 7.8927 7.8927 7.8927 7.8927 11.4065 11.4065 11.4076 11.4076 12.6652 12.6652 12.6740 12.6740 k = 0.5000 0.2172 0.7730 ( 3878 PWs) bands (ev): -30.7573 -30.7573 -30.7573 -30.7573 -12.1372 -12.1372 -12.1309 -12.1309 -11.7930 -11.7930 -11.7796 -11.7796 -11.7346 -11.7346 -11.7281 -11.7281 -0.7791 -0.7791 -0.7788 -0.7788 2.6603 2.6603 2.6664 2.6664 5.1033 5.1033 5.1064 5.1064 6.7264 6.7264 6.7389 6.7389 7.9414 7.9414 7.9420 7.9420 11.4730 11.4730 11.4739 11.4739 12.5277 12.5277 12.5362 12.5362 k = 0.5000 0.2172 0.7503 ( 3882 PWs) bands (ev): -30.7575 -30.7575 -30.7575 -30.7575 -12.1362 -12.1362 -12.1298 -12.1298 -11.7917 -11.7917 -11.7777 -11.7777 -11.7347 -11.7347 -11.7277 -11.7277 -0.8204 -0.8204 -0.8201 -0.8201 2.7207 2.7207 2.7269 2.7269 5.0972 5.0972 5.1004 5.1004 6.7479 6.7479 6.7606 6.7606 7.9907 7.9907 7.9917 7.9917 11.5452 11.5452 11.5458 11.5458 12.3864 12.3864 12.3948 12.3948 k = 0.5000 0.2172 0.7275 ( 3882 PWs) bands (ev): -30.7577 -30.7577 -30.7577 -30.7577 -12.1352 -12.1352 -12.1286 -12.1286 -11.7903 -11.7903 -11.7757 -11.7757 -11.7348 -11.7348 -11.7273 -11.7273 -0.8622 -0.8622 -0.8618 -0.8618 2.7828 2.7828 2.7891 2.7891 5.0912 5.0912 5.0945 5.0945 6.7714 6.7714 6.7841 6.7841 8.0408 8.0408 8.0422 8.0422 11.6224 11.6224 11.6226 11.6226 12.2426 12.2426 12.2508 12.2508 k = 0.5000 0.2172 0.7048 ( 3886 PWs) bands (ev): -30.7579 -30.7579 -30.7579 -30.7579 -12.1341 -12.1341 -12.1275 -12.1275 -11.7890 -11.7890 -11.7736 -11.7736 -11.7349 -11.7349 -11.7268 -11.7268 -0.9041 -0.9041 -0.9038 -0.9038 2.8463 2.8463 2.8527 2.8527 5.0856 5.0856 5.0888 5.0888 6.7966 6.7966 6.8093 6.8093 8.0919 8.0919 8.0936 8.0936 11.7032 11.7032 11.7034 11.7034 12.0977 12.0977 12.1059 12.1059 k = 0.5000 0.2172 0.6821 ( 3886 PWs) bands (ev): -30.7581 -30.7581 -30.7581 -30.7581 -12.1331 -12.1331 -12.1263 -12.1263 -11.7875 -11.7875 -11.7716 -11.7716 -11.7349 -11.7349 -11.7263 -11.7263 -0.9463 -0.9463 -0.9459 -0.9459 2.9111 2.9111 2.9176 2.9176 5.0804 5.0804 5.0837 5.0837 6.8233 6.8233 6.8362 6.8362 8.1441 8.1441 8.1460 8.1460 11.7821 11.7821 11.7831 11.7831 11.9568 11.9568 11.9653 11.9653 k = 0.5000 0.2172 0.6593 ( 3874 PWs) bands (ev): -30.7583 -30.7583 -30.7583 -30.7583 -12.1319 -12.1319 -12.1251 -12.1251 -11.7860 -11.7860 -11.7694 -11.7694 -11.7350 -11.7350 -11.7257 -11.7257 -0.9884 -0.9884 -0.9879 -0.9879 2.9769 2.9769 2.9835 2.9835 5.0759 5.0759 5.0791 5.0791 6.8516 6.8516 6.8645 6.8645 8.1976 8.1976 8.1998 8.1998 11.7757 11.7757 11.7793 11.7793 11.9056 11.9056 11.9091 11.9091 k = 0.5000 0.2172 0.6366 ( 3876 PWs) bands (ev): -30.7585 -30.7585 -30.7585 -30.7585 -12.1308 -12.1308 -12.1239 -12.1239 -11.7845 -11.7845 -11.7673 -11.7673 -11.7350 -11.7350 -11.7252 -11.7252 -1.0303 -1.0303 -1.0299 -1.0299 3.0435 3.0435 3.0502 3.0502 5.0723 5.0723 5.0755 5.0755 6.8811 6.8811 6.8941 6.8941 8.2526 8.2526 8.2549 8.2549 11.6383 11.6383 11.6444 11.6444 11.9867 11.9867 11.9875 11.9875 k = 0.5000 0.2172 0.6139 ( 3876 PWs) bands (ev): -30.7588 -30.7588 -30.7588 -30.7588 -12.1296 -12.1296 -12.1227 -12.1227 -11.7830 -11.7830 -11.7651 -11.7651 -11.7351 -11.7351 -11.7247 -11.7247 -1.0720 -1.0720 -1.0715 -1.0715 3.1106 3.1106 3.1173 3.1173 5.0698 5.0698 5.0729 5.0729 6.9118 6.9118 6.9248 6.9248 8.3090 8.3090 8.3114 8.3114 11.4910 11.4910 11.4974 11.4974 12.0797 12.0797 12.0799 12.0799 k = 0.5000 0.2172 0.5911 ( 3874 PWs) bands (ev): -30.7590 -30.7590 -30.7590 -30.7590 -12.1284 -12.1284 -12.1215 -12.1215 -11.7815 -11.7815 -11.7629 -11.7629 -11.7352 -11.7352 -11.7241 -11.7241 -1.1134 -1.1134 -1.1128 -1.1128 3.1778 3.1778 3.1847 3.1847 5.0688 5.0688 5.0718 5.0718 6.9435 6.9435 6.9565 6.9565 8.3669 8.3669 8.3693 8.3693 11.3429 11.3429 11.3494 11.3494 12.1747 12.1747 12.1748 12.1748 k = 0.5000 0.2172 0.5684 ( 3874 PWs) bands (ev): -30.7592 -30.7592 -30.7592 -30.7592 -12.1272 -12.1272 -12.1203 -12.1203 -11.7799 -11.7799 -11.7607 -11.7607 -11.7353 -11.7353 -11.7235 -11.7235 -1.1542 -1.1542 -1.1536 -1.1536 3.2450 3.2450 3.2519 3.2519 5.0695 5.0695 5.0724 5.0724 6.9760 6.9760 6.9890 6.9890 8.4262 8.4262 8.4287 8.4287 11.1955 11.1955 11.2020 11.2020 12.2695 12.2695 12.2699 12.2699 k = 0.5000 0.2172 0.5457 ( 3874 PWs) bands (ev): -30.7594 -30.7594 -30.7594 -30.7594 -12.1260 -12.1260 -12.1192 -12.1192 -11.7783 -11.7783 -11.7585 -11.7585 -11.7353 -11.7353 -11.7229 -11.7229 -1.1943 -1.1943 -1.1938 -1.1938 3.3116 3.3116 3.3185 3.3185 5.0722 5.0722 5.0750 5.0750 7.0093 7.0093 7.0222 7.0222 8.4868 8.4868 8.4892 8.4892 11.0497 11.0497 11.0564 11.0564 12.3624 12.3624 12.3630 12.3630 k = 0.5000 0.2172 0.5229 ( 3872 PWs) bands (ev): -30.7596 -30.7596 -30.7596 -30.7596 -12.1248 -12.1248 -12.1180 -12.1180 -11.7767 -11.7767 -11.7563 -11.7563 -11.7354 -11.7354 -11.7223 -11.7223 -1.2337 -1.2337 -1.2332 -1.2332 3.3773 3.3773 3.3843 3.3843 5.0774 5.0774 5.0800 5.0800 7.0432 7.0432 7.0560 7.0560 8.5483 8.5483 8.5505 8.5505 10.9064 10.9064 10.9132 10.9132 12.4513 12.4513 12.4522 12.4522 k = 0.5000 0.2172 0.5002 ( 3870 PWs) bands (ev): -30.7598 -30.7598 -30.7598 -30.7598 -12.1236 -12.1236 -12.1169 -12.1169 -11.7751 -11.7751 -11.7541 -11.7541 -11.7355 -11.7355 -11.7217 -11.7217 -1.2723 -1.2723 -1.2718 -1.2718 3.4417 3.4417 3.4487 3.4487 5.0854 5.0854 5.0878 5.0878 7.0775 7.0775 7.0902 7.0902 8.6102 8.6102 8.6122 8.6122 10.7665 10.7665 10.7735 10.7735 12.5335 12.5335 12.5347 12.5347 k = 0.5000 0.2172 0.4775 ( 3876 PWs) bands (ev): -30.7600 -30.7600 -30.7600 -30.7600 -12.1224 -12.1224 -12.1158 -12.1158 -11.7736 -11.7736 -11.7520 -11.7520 -11.7356 -11.7356 -11.7211 -11.7211 -1.3100 -1.3100 -1.3094 -1.3094 3.5042 3.5042 3.5113 3.5113 5.0965 5.0965 5.0987 5.0987 7.1121 7.1121 7.1246 7.1246 8.6717 8.6717 8.6735 8.6735 10.6311 10.6311 10.6383 10.6383 12.6023 12.6023 12.6043 12.6043 k = 0.5000 0.2172 0.4547 ( 3872 PWs) bands (ev): -30.7602 -30.7602 -30.7602 -30.7602 -12.1211 -12.1211 -12.1147 -12.1147 -11.7720 -11.7720 -11.7499 -11.7499 -11.7356 -11.7356 -11.7205 -11.7205 -1.3465 -1.3465 -1.3460 -1.3460 3.5646 3.5646 3.5716 3.5716 5.1112 5.1112 5.1132 5.1132 7.1468 7.1468 7.1591 7.1591 8.7316 8.7316 8.7331 8.7331 10.5016 10.5016 10.5092 10.5092 12.6221 12.6221 12.6282 12.6282 k = 0.5000 0.2172 0.4320 ( 3882 PWs) bands (ev): -30.7604 -30.7604 -30.7604 -30.7604 -12.1200 -12.1200 -12.1137 -12.1137 -11.7704 -11.7704 -11.7479 -11.7479 -11.7357 -11.7357 -11.7199 -11.7199 -1.3819 -1.3819 -1.3814 -1.3814 3.6222 3.6222 3.6292 3.6292 5.1299 5.1299 5.1316 5.1316 7.1816 7.1816 7.1936 7.1936 8.7883 8.7883 8.7893 8.7893 10.3800 10.3800 10.3880 10.3880 12.5754 12.5754 12.5834 12.5834 k = 0.5000 0.2172 0.4092 ( 3884 PWs) bands (ev): -30.7606 -30.7606 -30.7606 -30.7606 -12.1188 -12.1188 -12.1127 -12.1127 -11.7689 -11.7689 -11.7460 -11.7460 -11.7357 -11.7357 -11.7194 -11.7194 -1.4161 -1.4161 -1.4156 -1.4156 3.6766 3.6766 3.6835 3.6835 5.1527 5.1527 5.1542 5.1542 7.2163 7.2163 7.2280 7.2280 8.8393 8.8393 8.8398 8.8398 10.2690 10.2690 10.2774 10.2774 12.5150 12.5150 12.5233 12.5233 k = 0.5000 0.2172 0.3865 ( 3874 PWs) bands (ev): -30.7608 -30.7608 -30.7608 -30.7608 -12.1176 -12.1176 -12.1117 -12.1117 -11.7673 -11.7673 -11.7441 -11.7441 -11.7356 -11.7356 -11.7188 -11.7188 -1.4489 -1.4489 -1.4484 -1.4484 3.7275 3.7275 3.7343 3.7343 5.1801 5.1801 5.1814 5.1814 7.2507 7.2507 7.2620 7.2620 8.8813 8.8813 8.8813 8.8813 10.1719 10.1719 10.1809 10.1809 12.4526 12.4526 12.4610 12.4610 k = 0.5000 0.2172 0.3638 ( 3890 PWs) bands (ev): -30.7610 -30.7610 -30.7610 -30.7610 -12.1165 -12.1165 -12.1109 -12.1109 -11.7658 -11.7658 -11.7426 -11.7426 -11.7354 -11.7354 -11.7183 -11.7183 -1.4804 -1.4804 -1.4799 -1.4799 3.7744 3.7744 3.7811 3.7811 5.2121 5.2121 5.2132 5.2132 7.2846 7.2846 7.2955 7.2955 8.9094 8.9094 8.9100 8.9100 10.0934 10.0934 10.1029 10.1029 12.3901 12.3901 12.3986 12.3986 k = 0.5000 0.2172 0.3410 ( 3890 PWs) bands (ev): -30.7611 -30.7611 -30.7611 -30.7611 -12.1154 -12.1154 -12.1100 -12.1100 -11.7643 -11.7643 -11.7413 -11.7413 -11.7349 -11.7349 -11.7178 -11.7178 -1.5103 -1.5103 -1.5098 -1.5098 3.8173 3.8173 3.8238 3.8238 5.2487 5.2487 5.2496 5.2496 7.3181 7.3181 7.3285 7.3285 8.9196 8.9196 8.9207 8.9207 10.0380 10.0380 10.0480 10.0480 12.3282 12.3282 12.3367 12.3367 k = 0.5000 0.2172 0.3183 ( 3892 PWs) bands (ev): -30.7613 -30.7613 -30.7613 -30.7613 -12.1144 -12.1144 -12.1092 -12.1092 -11.7629 -11.7629 -11.7405 -11.7405 -11.7341 -11.7341 -11.7173 -11.7173 -1.5386 -1.5386 -1.5382 -1.5382 3.8559 3.8559 3.8622 3.8622 5.2898 5.2898 5.2905 5.2905 7.3507 7.3507 7.3606 7.3606 8.9086 8.9086 8.9099 8.9099 10.0095 10.0095 10.0198 10.0198 12.2673 12.2673 12.2758 12.2758 k = 0.5000 0.2172 0.2956 ( 3896 PWs) bands (ev): -30.7614 -30.7614 -30.7614 -30.7614 -12.1133 -12.1133 -12.1085 -12.1085 -11.7614 -11.7614 -11.7401 -11.7401 -11.7330 -11.7330 -11.7169 -11.7169 -1.5654 -1.5654 -1.5649 -1.5649 3.8903 3.8903 3.8963 3.8963 5.3351 5.3351 5.3357 5.3357 7.3825 7.3825 7.3918 7.3918 8.8755 8.8755 8.8768 8.8768 10.0087 10.0087 10.0189 10.0189 12.2075 12.2075 12.2161 12.2161 k = 0.5000 0.2172 0.2728 ( 3900 PWs) bands (ev): -30.7616 -30.7616 -30.7616 -30.7616 -12.1124 -12.1124 -12.1078 -12.1078 -11.7600 -11.7600 -11.7400 -11.7400 -11.7316 -11.7316 -11.7166 -11.7166 -1.5904 -1.5904 -1.5899 -1.5899 3.9205 3.9205 3.9262 3.9262 5.3841 5.3841 5.3845 5.3845 7.4133 7.4133 7.4219 7.4219 8.8231 8.8231 8.8242 8.8242 10.0330 10.0330 10.0429 10.0429 12.1493 12.1493 12.1577 12.1577 k = 0.5000 0.2172 0.2501 ( 3892 PWs) bands (ev): -30.7617 -30.7617 -30.7617 -30.7617 -12.1114 -12.1114 -12.1071 -12.1071 -11.7586 -11.7586 -11.7401 -11.7401 -11.7301 -11.7301 -11.7162 -11.7162 -1.6136 -1.6136 -1.6132 -1.6132 3.9469 3.9469 3.9522 3.9522 5.4360 5.4360 5.4364 5.4364 7.4428 7.4428 7.4507 7.4507 8.7561 8.7561 8.7568 8.7568 10.0775 10.0775 10.0871 10.0871 12.0927 12.0927 12.1011 12.1011 k = 0.5000 0.2172 0.2274 ( 3896 PWs) bands (ev): -30.7618 -30.7618 -30.7618 -30.7618 -12.1105 -12.1105 -12.1066 -12.1066 -11.7573 -11.7573 -11.7404 -11.7404 -11.7287 -11.7287 -11.7160 -11.7160 -1.6350 -1.6350 -1.6346 -1.6346 3.9695 3.9695 3.9744 3.9744 5.4902 5.4902 5.4905 5.4905 7.4710 7.4710 7.4781 7.4781 8.6796 8.6796 8.6799 8.6799 10.1371 10.1371 10.1462 10.1462 12.0380 12.0380 12.0463 12.0463 k = 0.5000 0.2172 0.2046 ( 3900 PWs) bands (ev): -30.7620 -30.7620 -30.7620 -30.7620 -12.1097 -12.1097 -12.1061 -12.1061 -11.7560 -11.7560 -11.7407 -11.7407 -11.7272 -11.7272 -11.7158 -11.7158 -1.6545 -1.6545 -1.6542 -1.6542 3.9887 3.9887 3.9932 3.9932 5.5456 5.5456 5.5458 5.5458 7.4976 7.4976 7.5039 7.5039 8.5981 8.5981 8.5982 8.5982 10.2070 10.2070 10.2157 10.2157 11.9854 11.9854 11.9935 11.9935 k = 0.5000 0.2172 0.1819 ( 3900 PWs) bands (ev): -30.7621 -30.7621 -30.7621 -30.7621 -12.1089 -12.1089 -12.1057 -12.1057 -11.7547 -11.7547 -11.7411 -11.7411 -11.7258 -11.7258 -11.7157 -11.7157 -1.6721 -1.6721 -1.6718 -1.6718 4.0050 4.0050 4.0090 4.0090 5.6010 5.6010 5.6012 5.6012 7.5226 7.5226 7.5280 7.5280 8.5150 8.5150 8.5155 8.5155 10.2835 10.2835 10.2917 10.2917 11.9350 11.9350 11.9429 11.9429 k = 0.5000 0.2172 0.1592 ( 3898 PWs) bands (ev): -30.7621 -30.7621 -30.7621 -30.7621 -12.1082 -12.1082 -12.1053 -12.1053 -11.7535 -11.7535 -11.7415 -11.7415 -11.7245 -11.7245 -11.7156 -11.7156 -1.6877 -1.6877 -1.6875 -1.6875 4.0184 4.0184 4.0220 4.0220 5.6552 5.6552 5.6553 5.6553 7.5457 7.5457 7.5503 7.5503 8.4337 8.4337 8.4345 8.4345 10.3633 10.3633 10.3710 10.3710 11.8871 11.8871 11.8947 11.8947 k = 0.5000 0.2172 0.1364 ( 3898 PWs) bands (ev): -30.7622 -30.7622 -30.7622 -30.7622 -12.1075 -12.1075 -12.1050 -12.1050 -11.7523 -11.7523 -11.7421 -11.7421 -11.7232 -11.7232 -11.7156 -11.7156 -1.7013 -1.7013 -1.7011 -1.7011 4.0295 4.0295 4.0326 4.0326 5.7069 5.7069 5.7070 5.7070 7.5668 7.5668 7.5705 7.5705 8.3567 8.3567 8.3577 8.3577 10.4434 10.4434 10.4505 10.4505 11.8419 11.8419 11.8491 11.8491 k = 0.5000 0.2172 0.1137 ( 3906 PWs) bands (ev): -30.7623 -30.7623 -30.7623 -30.7623 -12.1069 -12.1069 -12.1049 -12.1049 -11.7512 -11.7512 -11.7427 -11.7427 -11.7221 -11.7221 -11.7158 -11.7158 -1.7129 -1.7129 -1.7127 -1.7127 4.0385 4.0385 4.0411 4.0411 5.7544 5.7544 5.7545 5.7545 7.5856 7.5856 7.5885 7.5885 8.2863 8.2863 8.2875 8.2875 10.5208 10.5208 10.5274 10.5274 11.7998 11.7998 11.8065 11.8065 k = 0.5000 0.2172 0.0909 ( 3914 PWs) bands (ev): -30.7624 -30.7624 -30.7624 -30.7624 -12.1064 -12.1064 -12.1048 -12.1048 -11.7502 -11.7502 -11.7433 -11.7433 -11.7211 -11.7211 -11.7160 -11.7160 -1.7224 -1.7224 -1.7223 -1.7223 4.0455 4.0455 4.0476 4.0476 5.7963 5.7963 5.7964 5.7964 7.6021 7.6021 7.6042 7.6042 8.2247 8.2247 8.2258 8.2258 10.5925 10.5925 10.5983 10.5983 11.7618 11.7618 11.7677 11.7677 k = 0.5000 0.2172 0.0682 ( 3906 PWs) bands (ev): -30.7624 -30.7624 -30.7624 -30.7624 -12.1059 -12.1059 -12.1047 -12.1047 -11.7491 -11.7491 -11.7439 -11.7439 -11.7201 -11.7201 -11.7163 -11.7163 -1.7298 -1.7298 -1.7297 -1.7297 4.0508 4.0508 4.0524 4.0524 5.8310 5.8310 5.8310 5.8310 7.6157 7.6157 7.6171 7.6171 8.1738 8.1738 8.1749 8.1749 10.6549 10.6549 10.6596 10.6596 11.7290 11.7290 11.7339 11.7339 k = 0.5000 0.2172 0.0455 ( 3906 PWs) bands (ev): -30.7624 -30.7624 -30.7624 -30.7624 -12.1055 -12.1055 -12.1047 -12.1047 -11.7481 -11.7481 -11.7447 -11.7447 -11.7192 -11.7192 -11.7166 -11.7166 -1.7351 -1.7351 -1.7351 -1.7351 4.0546 4.0546 4.0556 4.0556 5.8570 5.8570 5.8570 5.8570 7.6261 7.6261 7.6269 7.6269 8.1357 8.1357 8.1365 8.1365 10.7041 10.7041 10.7074 10.7074 11.7034 11.7034 11.7069 11.7069 k = 0.5000 0.2172 0.0227 ( 3906 PWs) bands (ev): -30.7624 -30.7624 -30.7624 -30.7624 -12.1052 -12.1052 -12.1048 -12.1048 -11.7472 -11.7472 -11.7455 -11.7455 -11.7184 -11.7184 -11.7171 -11.7171 -1.7383 -1.7383 -1.7383 -1.7383 4.0569 4.0569 4.0574 4.0574 5.8731 5.8731 5.8731 5.8731 7.6327 7.6327 7.6331 7.6331 8.1120 8.1120 8.1125 8.1125 10.7360 10.7360 10.7378 10.7378 11.6871 11.6871 11.6890 11.6890 k = 0.5000 0.2172 0.0000 ( 3906 PWs) bands (ev): -30.7624 -30.7624 -30.7624 -30.7624 -12.1050 -12.1050 -12.1050 -12.1050 -11.7463 -11.7463 -11.7463 -11.7463 -11.7177 -11.7177 -11.7177 -11.7177 -1.7394 -1.7394 -1.7394 -1.7394 4.0579 4.0579 4.0579 4.0579 5.8786 5.8786 5.8786 5.8786 7.6351 7.6351 7.6351 7.6351 8.1042 8.1042 8.1042 8.1042 10.7477 10.7477 10.7477 10.7477 11.6821 11.6821 11.6821 11.6821 k = 0.0000 0.0000 1.2552 ( 3896 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1459 -12.1459 -12.1459 -12.1459 -11.8048 -11.8048 -11.8048 -11.8048 -11.7330 -11.7330 -11.7330 -11.7330 -0.2515 -0.2515 -0.2515 -0.2515 1.9771 1.9771 1.9772 1.9772 5.1623 5.1623 5.1623 5.1623 6.7822 6.7822 6.7822 6.7822 7.0616 7.0616 7.0617 7.0617 11.1410 11.1410 11.1410 11.1410 12.6909 12.6909 12.6909 12.6909 k = 0.0208 0.0090 1.2552 ( 3896 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1461 -12.1461 -12.1457 -12.1457 -11.8057 -11.8057 -11.8038 -11.8038 -11.7339 -11.7339 -11.7322 -11.7322 -0.2516 -0.2516 -0.2514 -0.2514 1.9769 1.9769 1.9774 1.9774 5.1624 5.1624 5.1629 5.1629 6.7739 6.7739 6.7759 6.7759 7.0685 7.0685 7.0707 7.0707 11.1336 11.1336 11.1348 11.1348 12.7021 12.7021 12.7028 12.7028 k = 0.0417 0.0181 1.2552 ( 3892 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1462 -12.1462 -12.1456 -12.1456 -11.8066 -11.8066 -11.8028 -11.8028 -11.7347 -11.7347 -11.7314 -11.7314 -0.2517 -0.2517 -0.2513 -0.2513 1.9766 1.9766 1.9776 1.9776 5.1633 5.1633 5.1642 5.1642 6.7536 6.7536 6.7570 6.7570 7.0889 7.0889 7.0929 7.0929 11.1137 11.1137 11.1159 11.1159 12.7355 12.7355 12.7370 12.7370 k = 0.0625 0.0271 1.2552 ( 3884 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1463 -12.1463 -12.1454 -12.1454 -11.8075 -11.8075 -11.8018 -11.8018 -11.7355 -11.7355 -11.7307 -11.7307 -0.2518 -0.2518 -0.2512 -0.2512 1.9763 1.9763 1.9779 1.9779 5.1648 5.1648 5.1662 5.1662 6.7262 6.7262 6.7304 6.7304 7.1180 7.1180 7.1231 7.1231 11.0834 11.0834 11.0866 11.0866 12.7890 12.7890 12.7912 12.7912 k = 0.0833 0.0362 1.2552 ( 3876 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1464 -12.1464 -12.1452 -12.1452 -11.8083 -11.8083 -11.8008 -11.8008 -11.7363 -11.7363 -11.7300 -11.7300 -0.2519 -0.2519 -0.2511 -0.2511 1.9761 1.9761 1.9781 1.9781 5.1669 5.1669 5.1687 5.1687 6.6958 6.6958 6.7006 6.7006 7.1513 7.1513 7.1572 7.1572 11.0460 11.0460 11.0500 11.0500 12.8594 12.8594 12.8620 12.8620 k = 0.1042 0.0452 1.2552 ( 3876 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1466 -12.1466 -12.1451 -12.1451 -11.8090 -11.8090 -11.7999 -11.7999 -11.7371 -11.7371 -11.7294 -11.7294 -0.2520 -0.2520 -0.2510 -0.2510 1.9758 1.9758 1.9783 1.9783 5.1693 5.1693 5.1716 5.1716 6.6652 6.6652 6.6703 6.6703 7.1856 7.1856 7.1921 7.1921 11.0047 11.0047 11.0095 11.0095 12.9432 12.9432 12.9462 12.9462 k = 0.1250 0.0543 1.2552 ( 3876 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1467 -12.1467 -12.1450 -12.1450 -11.8097 -11.8097 -11.7991 -11.7991 -11.7378 -11.7378 -11.7288 -11.7288 -0.2520 -0.2520 -0.2510 -0.2510 1.9756 1.9756 1.9784 1.9784 5.1721 5.1721 5.1747 5.1747 6.6362 6.6362 6.6414 6.6414 7.2189 7.2189 7.2257 7.2257 10.9627 10.9627 10.9681 10.9681 13.0370 13.0370 13.0403 13.0403 k = 0.1458 0.0633 1.2552 ( 3866 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1468 -12.1468 -12.1449 -12.1449 -11.8102 -11.8102 -11.7983 -11.7983 -11.7384 -11.7384 -11.7283 -11.7283 -0.2521 -0.2521 -0.2509 -0.2509 1.9754 1.9754 1.9786 1.9786 5.1748 5.1748 5.1778 5.1778 6.6099 6.6099 6.6153 6.6153 7.2494 7.2494 7.2567 7.2567 10.9228 10.9228 10.9286 10.9286 13.1380 13.1380 13.1414 13.1414 k = 0.1667 0.0724 1.2552 ( 3868 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1469 -12.1469 -12.1448 -12.1448 -11.8107 -11.8107 -11.7976 -11.7976 -11.7390 -11.7390 -11.7280 -11.7280 -0.2522 -0.2522 -0.2508 -0.2508 1.9752 1.9752 1.9787 1.9787 5.1775 5.1775 5.1808 5.1808 6.5874 6.5874 6.5929 6.5929 7.2761 7.2761 7.2836 7.2836 10.8870 10.8870 10.8933 10.8933 13.2431 13.2431 13.2467 13.2467 k = 0.1875 0.0814 1.2552 ( 3878 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1469 -12.1469 -12.1447 -12.1447 -11.8111 -11.8111 -11.7971 -11.7971 -11.7395 -11.7395 -11.7277 -11.7277 -0.2522 -0.2522 -0.2508 -0.2508 1.9751 1.9751 1.9788 1.9788 5.1797 5.1797 5.1833 5.1833 6.5692 6.5692 6.5748 6.5748 7.2979 7.2979 7.3056 7.3056 10.8574 10.8574 10.8640 10.8640 13.3497 13.3497 13.3533 13.3533 k = 0.2083 0.0905 1.2552 ( 3880 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1470 -12.1470 -12.1447 -12.1447 -11.8114 -11.8114 -11.7968 -11.7968 -11.7398 -11.7398 -11.7275 -11.7275 -0.2522 -0.2522 -0.2508 -0.2508 1.9750 1.9750 1.9788 1.9788 5.1815 5.1815 5.1852 5.1852 6.5559 6.5559 6.5615 6.5615 7.3140 7.3140 7.3219 7.3219 10.8353 10.8353 10.8420 10.8420 13.4548 13.4548 13.4584 13.4584 k = 0.2292 0.0995 1.2552 ( 3876 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1470 -12.1470 -12.1446 -12.1446 -11.8115 -11.8115 -11.7965 -11.7965 -11.7400 -11.7400 -11.7274 -11.7274 -0.2522 -0.2522 -0.2507 -0.2507 1.9749 1.9749 1.9789 1.9789 5.1826 5.1826 5.1864 5.1864 6.5477 6.5477 6.5534 6.5534 7.3239 7.3239 7.3319 7.3319 10.8216 10.8216 10.8285 10.8285 13.5537 13.5537 13.5567 13.5567 k = 0.2500 0.1086 1.2552 ( 3868 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1470 -12.1470 -12.1446 -12.1446 -11.8116 -11.8116 -11.7964 -11.7964 -11.7400 -11.7400 -11.7273 -11.7273 -0.2523 -0.2523 -0.2507 -0.2507 1.9749 1.9749 1.9789 1.9789 5.1830 5.1830 5.1868 5.1868 6.5450 6.5450 6.5506 6.5506 7.3273 7.3273 7.3352 7.3352 10.8169 10.8169 10.8239 10.8239 13.6170 13.6170 13.6184 13.6184 Writing output data file CaSi2.save init_run : 0.51s CPU 0.96s WALL ( 1 calls) electrons : 336.81s CPU 342.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.20s WALL ( 1 calls) potinit : 0.03s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 336.81s CPU 342.24s 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 : 0.09s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 338 calls) cegterg : 314.95s CPU 318.01s WALL ( 897 calls) Called by sum_band: Called by *egterg: h_psi : 219.69s CPU 221.76s WALL ( 15553 calls) s_psi : 10.96s CPU 10.93s WALL ( 15553 calls) g_psi : 0.29s CPU 0.32s WALL ( 14318 calls) cdiaghg : 82.80s CPU 83.74s WALL ( 14656 calls) cegterg:over : 6.95s CPU 7.14s WALL ( 14318 calls) cegterg:upda : 7.05s CPU 7.00s WALL ( 14318 calls) cegterg:last : 2.80s CPU 2.89s WALL ( 1953 calls) cdiaghg:chol : 4.58s CPU 4.75s WALL ( 14656 calls) cdiaghg:inve : 2.96s CPU 2.86s WALL ( 14656 calls) cdiaghg:para : 4.66s CPU 4.69s WALL ( 29312 calls) Called by h_psi: h_psi:vloc : 196.62s CPU 198.72s WALL ( 15553 calls) h_psi:vnl : 22.82s CPU 22.76s WALL ( 15553 calls) add_vuspsi : 12.86s CPU 12.90s WALL ( 15553 calls) General routines calbec : 9.91s CPU 9.82s WALL ( 15553 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 185.16s CPU 186.93s WALL ( 1095900 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.71s WALL ( 676 calls) Parallel routines fft_scatter : 56.51s CPU 57.46s WALL ( 1095923 calls) PWSCF : 5m51.02s CPU 6m26.83s WALL This run was terminated on: 16:38:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=