Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:14:55 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./ScF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 51 26 8 1658 597 99 Max 52 27 9 1663 607 103 Sum 1853 945 289 59759 21645 3635 bravais-lattice index = 14 lattice parameter (alat) = 7.6005 a.u. unit-cell volume = 439.0228 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.600478 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.007418 celldm(5)= 0.007418 celldm(6)= 0.007418 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.007418 0.999972 0.000000 ) a(3) = ( 0.007418 0.007363 0.999945 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.007418 -0.007363 ) b(2) = ( 0.000000 1.000028 -0.007363 ) b(3) = ( 0.000000 0.000000 1.000055 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 F 7.00 18.99840 F( 1.00) Sc 11.00 44.95590 Sc( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 325 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0125000 -0.0000927 -0.0000920), wk = 0.0030769 k( 3) = ( 0.0250000 -0.0001854 -0.0001841), wk = 0.0030769 k( 4) = ( 0.0375000 -0.0002782 -0.0002761), wk = 0.0030769 k( 5) = ( 0.0500000 -0.0003709 -0.0003682), wk = 0.0030769 k( 6) = ( 0.0625000 -0.0004636 -0.0004602), wk = 0.0030769 k( 7) = ( 0.0750000 -0.0005563 -0.0005523), wk = 0.0030769 k( 8) = ( 0.0875000 -0.0006491 -0.0006443), wk = 0.0030769 k( 9) = ( 0.1000000 -0.0007418 -0.0007363), wk = 0.0030769 k( 10) = ( 0.1125000 -0.0008345 -0.0008284), wk = 0.0030769 k( 11) = ( 0.1250000 -0.0009272 -0.0009204), wk = 0.0030769 k( 12) = ( 0.1375000 -0.0010199 -0.0010125), wk = 0.0030769 k( 13) = ( 0.1500000 -0.0011127 -0.0011045), wk = 0.0030769 k( 14) = ( 0.1625000 -0.0012054 -0.0011965), wk = 0.0030769 k( 15) = ( 0.1750000 -0.0012981 -0.0012886), wk = 0.0030769 k( 16) = ( 0.1875000 -0.0013908 -0.0013806), wk = 0.0030769 k( 17) = ( 0.2000000 -0.0014836 -0.0014727), wk = 0.0030769 k( 18) = ( 0.2125000 -0.0015763 -0.0015647), wk = 0.0030769 k( 19) = ( 0.2250000 -0.0016690 -0.0016568), wk = 0.0030769 k( 20) = ( 0.2375000 -0.0017617 -0.0017488), wk = 0.0030769 k( 21) = ( 0.2500000 -0.0018544 -0.0018408), wk = 0.0030769 k( 22) = ( 0.2625000 -0.0019472 -0.0019329), wk = 0.0030769 k( 23) = ( 0.2750000 -0.0020399 -0.0020249), wk = 0.0030769 k( 24) = ( 0.2875000 -0.0021326 -0.0021170), wk = 0.0030769 k( 25) = ( 0.3000000 -0.0022253 -0.0022090), wk = 0.0030769 k( 26) = ( 0.3125000 -0.0023181 -0.0023011), wk = 0.0030769 k( 27) = ( 0.3250000 -0.0024108 -0.0023931), wk = 0.0030769 k( 28) = ( 0.3375000 -0.0025035 -0.0024851), wk = 0.0030769 k( 29) = ( 0.3500000 -0.0025962 -0.0025772), wk = 0.0030769 k( 30) = ( 0.3625000 -0.0026889 -0.0026692), wk = 0.0030769 k( 31) = ( 0.3750000 -0.0027817 -0.0027613), wk = 0.0030769 k( 32) = ( 0.3875000 -0.0028744 -0.0028533), wk = 0.0030769 k( 33) = ( 0.4000000 -0.0029671 -0.0029453), wk = 0.0030769 k( 34) = ( 0.4125000 -0.0030598 -0.0030374), wk = 0.0030769 k( 35) = ( 0.4250000 -0.0031526 -0.0031294), wk = 0.0030769 k( 36) = ( 0.4375000 -0.0032453 -0.0032215), wk = 0.0030769 k( 37) = ( 0.4500000 -0.0033380 -0.0033135), wk = 0.0030769 k( 38) = ( 0.4625000 -0.0034307 -0.0034056), wk = 0.0030769 k( 39) = ( 0.4750000 -0.0035234 -0.0034976), wk = 0.0030769 k( 40) = ( 0.4875000 -0.0036162 -0.0035896), wk = 0.0030769 k( 41) = ( 0.5000000 -0.0037089 -0.0036817), wk = 0.0030769 k( 42) = ( 0.5000000 -0.0037089 -0.0036817), wk = 0.0030769 k( 43) = ( 0.5000000 0.0052494 -0.0127062), wk = 0.0030769 k( 44) = ( 0.5000000 0.0142076 -0.0217306), wk = 0.0030769 k( 45) = ( 0.5000000 0.0231659 -0.0307551), wk = 0.0030769 k( 46) = ( 0.5000000 0.0321242 -0.0397795), wk = 0.0030769 k( 47) = ( 0.5000000 0.0410824 -0.0488040), wk = 0.0030769 k( 48) = ( 0.5000000 0.0500407 -0.0578285), wk = 0.0030769 k( 49) = ( 0.5000000 0.0589989 -0.0668529), wk = 0.0030769 k( 50) = ( 0.5000000 0.0679572 -0.0758774), wk = 0.0030769 k( 51) = ( 0.5000000 0.0769155 -0.0849019), wk = 0.0030769 k( 52) = ( 0.5000000 0.0858737 -0.0939263), wk = 0.0030769 k( 53) = ( 0.5000000 0.0948320 -0.1029508), wk = 0.0030769 k( 54) = ( 0.5000000 0.1037903 -0.1119753), wk = 0.0030769 k( 55) = ( 0.5000000 0.1127485 -0.1209997), wk = 0.0030769 k( 56) = ( 0.5000000 0.1217068 -0.1300242), wk = 0.0030769 k( 57) = ( 0.5000000 0.1306650 -0.1390487), wk = 0.0030769 k( 58) = ( 0.5000000 0.1396233 -0.1480731), wk = 0.0030769 k( 59) = ( 0.5000000 0.1485816 -0.1570976), wk = 0.0030769 k( 60) = ( 0.5000000 0.1575398 -0.1661221), wk = 0.0030769 k( 61) = ( 0.5000000 0.1664981 -0.1751465), wk = 0.0030769 k( 62) = ( 0.5000000 0.1754563 -0.1841710), wk = 0.0030769 k( 63) = ( 0.5000000 0.1844146 -0.1931955), wk = 0.0030769 k( 64) = ( 0.5000000 0.1933729 -0.2022199), wk = 0.0030769 k( 65) = ( 0.5000000 0.2023311 -0.2112444), wk = 0.0030769 k( 66) = ( 0.5000000 0.2112894 -0.2202689), wk = 0.0030769 k( 67) = ( 0.5000000 0.2202477 -0.2292933), wk = 0.0030769 k( 68) = ( 0.5000000 0.2292059 -0.2383178), wk = 0.0030769 k( 69) = ( 0.5000000 0.2381642 -0.2473423), wk = 0.0030769 k( 70) = ( 0.5000000 0.2471224 -0.2563667), wk = 0.0030769 k( 71) = ( 0.5000000 0.2560807 -0.2653912), wk = 0.0030769 k( 72) = ( 0.5000000 0.2650390 -0.2744157), wk = 0.0030769 k( 73) = ( 0.5000000 0.2739972 -0.2834401), wk = 0.0030769 k( 74) = ( 0.5000000 0.2829555 -0.2924646), wk = 0.0030769 k( 75) = ( 0.5000000 0.2919138 -0.3014891), wk = 0.0030769 k( 76) = ( 0.5000000 0.3008720 -0.3105135), wk = 0.0030769 k( 77) = ( 0.5000000 0.3098303 -0.3195380), wk = 0.0030769 k( 78) = ( 0.5000000 0.3187885 -0.3285625), wk = 0.0030769 k( 79) = ( 0.5000000 0.3277468 -0.3375869), wk = 0.0030769 k( 80) = ( 0.5000000 0.3367051 -0.3466114), wk = 0.0030769 k( 81) = ( 0.5000000 0.3456633 -0.3556359), wk = 0.0030769 k( 82) = ( 0.5000000 0.3546216 -0.3646603), wk = 0.0030769 k( 83) = ( 0.5000000 0.3635798 -0.3736848), wk = 0.0030769 k( 84) = ( 0.5000000 0.3725381 -0.3827093), wk = 0.0030769 k( 85) = ( 0.5000000 0.3814964 -0.3917337), wk = 0.0030769 k( 86) = ( 0.5000000 0.3904546 -0.4007582), wk = 0.0030769 k( 87) = ( 0.5000000 0.3994129 -0.4097827), wk = 0.0030769 k( 88) = ( 0.5000000 0.4083712 -0.4188071), wk = 0.0030769 k( 89) = ( 0.5000000 0.4173294 -0.4278316), wk = 0.0030769 k( 90) = ( 0.5000000 0.4262877 -0.4368560), wk = 0.0030769 k( 91) = ( 0.5000000 0.4352459 -0.4458805), wk = 0.0030769 k( 92) = ( 0.5000000 0.4442042 -0.4549050), wk = 0.0030769 k( 93) = ( 0.5000000 0.4531625 -0.4639294), wk = 0.0030769 k( 94) = ( 0.5000000 0.4621207 -0.4729539), wk = 0.0030769 k( 95) = ( 0.5000000 0.4710790 -0.4819784), wk = 0.0030769 k( 96) = ( 0.5000000 0.4800373 -0.4910028), wk = 0.0030769 k( 97) = ( 0.5000000 0.4889955 -0.5000273), wk = 0.0030769 k( 98) = ( 0.5073091 0.4962506 0.4853006), wk = 0.0030769 k( 99) = ( 0.5000000 0.4963049 0.4926639), wk = 0.0030769 k( 100) = ( 0.5000000 0.4963049 0.4926639), wk = 0.0030769 k( 101) = ( 0.4926471 0.4890063 0.4854189), wk = 0.0030769 k( 102) = ( 0.4852941 0.4817077 0.4781738), wk = 0.0030769 k( 103) = ( 0.4779412 0.4744091 0.4709288), wk = 0.0030769 k( 104) = ( 0.4705882 0.4671105 0.4636837), wk = 0.0030769 k( 105) = ( 0.4632353 0.4598119 0.4564386), wk = 0.0030769 k( 106) = ( 0.4558823 0.4525133 0.4491936), wk = 0.0030769 k( 107) = ( 0.4485294 0.4452147 0.4419485), wk = 0.0030769 k( 108) = ( 0.4411765 0.4379161 0.4347035), wk = 0.0030769 k( 109) = ( 0.4338235 0.4306175 0.4274584), wk = 0.0030769 k( 110) = ( 0.4264706 0.4233189 0.4202134), wk = 0.0030769 k( 111) = ( 0.4191177 0.4160203 0.4129683), wk = 0.0030769 k( 112) = ( 0.4117647 0.4087217 0.4057233), wk = 0.0030769 k( 113) = ( 0.4044118 0.4014230 0.3984782), wk = 0.0030769 k( 114) = ( 0.3970588 0.3941244 0.3912331), wk = 0.0030769 k( 115) = ( 0.3897059 0.3868258 0.3839881), wk = 0.0030769 k( 116) = ( 0.3823529 0.3795272 0.3767430), wk = 0.0030769 k( 117) = ( 0.3750000 0.3722286 0.3694980), wk = 0.0030769 k( 118) = ( 0.3676471 0.3649300 0.3622529), wk = 0.0030769 k( 119) = ( 0.3602941 0.3576314 0.3550078), wk = 0.0030769 k( 120) = ( 0.3529412 0.3503328 0.3477628), wk = 0.0030769 k( 121) = ( 0.3455882 0.3430342 0.3405177), wk = 0.0030769 k( 122) = ( 0.3382353 0.3357356 0.3332727), wk = 0.0030769 k( 123) = ( 0.3308823 0.3284370 0.3260276), wk = 0.0030769 k( 124) = ( 0.3235294 0.3211384 0.3187825), wk = 0.0030769 k( 125) = ( 0.3161765 0.3138398 0.3115375), wk = 0.0030769 k( 126) = ( 0.3088235 0.3065412 0.3042924), wk = 0.0030769 k( 127) = ( 0.3014706 0.2992426 0.2970474), wk = 0.0030769 k( 128) = ( 0.2941177 0.2919440 0.2898023), wk = 0.0030769 k( 129) = ( 0.2867647 0.2846454 0.2825573), wk = 0.0030769 k( 130) = ( 0.2794118 0.2773468 0.2753122), wk = 0.0030769 k( 131) = ( 0.2720588 0.2700482 0.2680671), wk = 0.0030769 k( 132) = ( 0.2647059 0.2627496 0.2608221), wk = 0.0030769 k( 133) = ( 0.2573529 0.2554510 0.2535770), wk = 0.0030769 k( 134) = ( 0.2500000 0.2481524 0.2463320), wk = 0.0030769 k( 135) = ( 0.2426471 0.2408538 0.2390869), wk = 0.0030769 k( 136) = ( 0.2352941 0.2335552 0.2318419), wk = 0.0030769 k( 137) = ( 0.2279412 0.2262566 0.2245968), wk = 0.0030769 k( 138) = ( 0.2205882 0.2189580 0.2173517), wk = 0.0030769 k( 139) = ( 0.2132353 0.2116594 0.2101067), wk = 0.0030769 k( 140) = ( 0.2058823 0.2043608 0.2028616), wk = 0.0030769 k( 141) = ( 0.1985294 0.1970622 0.1956166), wk = 0.0030769 k( 142) = ( 0.1911765 0.1897636 0.1883715), wk = 0.0030769 k( 143) = ( 0.1838235 0.1824650 0.1811264), wk = 0.0030769 k( 144) = ( 0.1764706 0.1751664 0.1738814), wk = 0.0030769 k( 145) = ( 0.1691177 0.1678678 0.1666363), wk = 0.0030769 k( 146) = ( 0.1617647 0.1605692 0.1593913), wk = 0.0030769 k( 147) = ( 0.1544118 0.1532706 0.1521462), wk = 0.0030769 k( 148) = ( 0.1470588 0.1459720 0.1449012), wk = 0.0030769 k( 149) = ( 0.1397059 0.1386734 0.1376561), wk = 0.0030769 k( 150) = ( 0.1323529 0.1313748 0.1304110), wk = 0.0030769 k( 151) = ( 0.1250000 0.1240762 0.1231660), wk = 0.0030769 k( 152) = ( 0.1176471 0.1167776 0.1159209), wk = 0.0030769 k( 153) = ( 0.1102941 0.1094790 0.1086759), wk = 0.0030769 k( 154) = ( 0.1029412 0.1021804 0.1014308), wk = 0.0030769 k( 155) = ( 0.0955882 0.0948818 0.0941858), wk = 0.0030769 k( 156) = ( 0.0882353 0.0875832 0.0869407), wk = 0.0030769 k( 157) = ( 0.0808824 0.0802846 0.0796956), wk = 0.0030769 k( 158) = ( 0.0735294 0.0729860 0.0724506), wk = 0.0030769 k( 159) = ( 0.0661765 0.0656874 0.0652055), wk = 0.0030769 k( 160) = ( 0.0588235 0.0583888 0.0579605), wk = 0.0030769 k( 161) = ( 0.0514706 0.0510902 0.0507154), wk = 0.0030769 k( 162) = ( 0.0441177 0.0437916 0.0434704), wk = 0.0030769 k( 163) = ( 0.0367647 0.0364930 0.0362253), wk = 0.0030769 k( 164) = ( 0.0294118 0.0291944 0.0289802), wk = 0.0030769 k( 165) = ( 0.0220588 0.0218958 0.0217352), wk = 0.0030769 k( 166) = ( 0.0147059 0.0145972 0.0144901), wk = 0.0030769 k( 167) = ( 0.0073529 0.0072986 0.0072451), wk = 0.0030769 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 170) = ( 0.0088633 -0.0000657 -0.0089291), wk = 0.0030769 k( 171) = ( 0.0177266 -0.0001315 -0.0178581), wk = 0.0030769 k( 172) = ( 0.0265899 -0.0001972 -0.0267872), wk = 0.0030769 k( 173) = ( 0.0354532 -0.0002630 -0.0357162), wk = 0.0030769 k( 174) = ( 0.0443166 -0.0003287 -0.0446453), wk = 0.0030769 k( 175) = ( 0.0531799 -0.0003945 -0.0535744), wk = 0.0030769 k( 176) = ( 0.0620432 -0.0004602 -0.0625034), wk = 0.0030769 k( 177) = ( 0.0709065 -0.0005260 -0.0714325), wk = 0.0030769 k( 178) = ( 0.0797698 -0.0005917 -0.0803615), wk = 0.0030769 k( 179) = ( 0.0886331 -0.0006575 -0.0892906), wk = 0.0030769 k( 180) = ( 0.0974964 -0.0007232 -0.0982196), wk = 0.0030769 k( 181) = ( 0.1063597 -0.0007890 -0.1071487), wk = 0.0030769 k( 182) = ( 0.1152230 -0.0008547 -0.1160778), wk = 0.0030769 k( 183) = ( 0.1240864 -0.0009204 -0.1250068), wk = 0.0030769 k( 184) = ( 0.1329497 -0.0009862 -0.1339359), wk = 0.0030769 k( 185) = ( 0.1418130 -0.0010519 -0.1428649), wk = 0.0030769 k( 186) = ( 0.1506763 -0.0011177 -0.1517940), wk = 0.0030769 k( 187) = ( 0.1595396 -0.0011834 -0.1607231), wk = 0.0030769 k( 188) = ( 0.1684029 -0.0012492 -0.1696521), wk = 0.0030769 k( 189) = ( 0.1772662 -0.0013149 -0.1785812), wk = 0.0030769 k( 190) = ( 0.1861295 -0.0013807 -0.1875102), wk = 0.0030769 k( 191) = ( 0.1949928 -0.0014464 -0.1964393), wk = 0.0030769 k( 192) = ( 0.2038562 -0.0015122 -0.2053684), wk = 0.0030769 k( 193) = ( 0.2127195 -0.0015779 -0.2142974), wk = 0.0030769 k( 194) = ( 0.2215828 -0.0016437 -0.2232265), wk = 0.0030769 k( 195) = ( 0.2304461 -0.0017094 -0.2321555), wk = 0.0030769 k( 196) = ( 0.2393094 -0.0017751 -0.2410846), wk = 0.0030769 k( 197) = ( 0.2481727 -0.0018409 -0.2500137), wk = 0.0030769 k( 198) = ( 0.2570360 -0.0019066 -0.2589427), wk = 0.0030769 k( 199) = ( 0.2658993 -0.0019724 -0.2678718), wk = 0.0030769 k( 200) = ( 0.2747626 -0.0020381 -0.2768008), wk = 0.0030769 k( 201) = ( 0.2836260 -0.0021039 -0.2857299), wk = 0.0030769 k( 202) = ( 0.2924893 -0.0021696 -0.2946590), wk = 0.0030769 k( 203) = ( 0.3013526 -0.0022354 -0.3035880), wk = 0.0030769 k( 204) = ( 0.3102159 -0.0023011 -0.3125171), wk = 0.0030769 k( 205) = ( 0.3190792 -0.0023669 -0.3214461), wk = 0.0030769 k( 206) = ( 0.3279425 -0.0024326 -0.3303752), wk = 0.0030769 k( 207) = ( 0.3368058 -0.0024984 -0.3393042), wk = 0.0030769 k( 208) = ( 0.3456691 -0.0025641 -0.3482333), wk = 0.0030769 k( 209) = ( 0.3545324 -0.0026298 -0.3571624), wk = 0.0030769 k( 210) = ( 0.3633958 -0.0026956 -0.3660914), wk = 0.0030769 k( 211) = ( 0.3722591 -0.0027613 -0.3750205), wk = 0.0030769 k( 212) = ( 0.3811224 -0.0028271 -0.3839495), wk = 0.0030769 k( 213) = ( 0.3899857 -0.0028928 -0.3928786), wk = 0.0030769 k( 214) = ( 0.3988490 -0.0029586 -0.4018077), wk = 0.0030769 k( 215) = ( 0.4077123 -0.0030243 -0.4107367), wk = 0.0030769 k( 216) = ( 0.4165756 -0.0030901 -0.4196658), wk = 0.0030769 k( 217) = ( 0.4254389 -0.0031558 -0.4285948), wk = 0.0030769 k( 218) = ( 0.4343023 -0.0032216 -0.4375239), wk = 0.0030769 k( 219) = ( 0.4431656 -0.0032873 -0.4464530), wk = 0.0030769 k( 220) = ( 0.4520289 -0.0033531 -0.4553820), wk = 0.0030769 k( 221) = ( 0.4608922 -0.0034188 -0.4643111), wk = 0.0030769 k( 222) = ( 0.4697555 -0.0034845 -0.4732401), wk = 0.0030769 k( 223) = ( 0.4786188 -0.0035503 -0.4821692), wk = 0.0030769 k( 224) = ( 0.4874821 -0.0036160 -0.4910982), wk = 0.0030769 k( 225) = ( 0.4963454 -0.0036818 -0.5000273), wk = 0.0030769 k( 226) = ( 0.5036546 0.4926231 -0.0073634), wk = 0.0030769 k( 227) = ( 0.5000000 0.4963049 -0.0073634), wk = 0.0030769 k( 228) = ( 0.5000000 0.4963049 -0.0073634), wk = 0.0030769 k( 229) = ( 0.5000937 0.4963979 0.0052690), wk = 0.0030769 k( 230) = ( 0.5001874 0.4964909 0.0179015), wk = 0.0030769 k( 231) = ( 0.5002811 0.4965839 0.0305339), wk = 0.0030769 k( 232) = ( 0.5003748 0.4966769 0.0431663), wk = 0.0030769 k( 233) = ( 0.5004685 0.4967699 0.0557987), wk = 0.0030769 k( 234) = ( 0.5005622 0.4968629 0.0684311), wk = 0.0030769 k( 235) = ( 0.5006559 0.4969560 0.0810635), wk = 0.0030769 k( 236) = ( 0.5007497 0.4970490 0.0936959), wk = 0.0030769 k( 237) = ( 0.5008434 0.4971420 0.1063283), wk = 0.0030769 k( 238) = ( 0.5009371 0.4972350 0.1189607), wk = 0.0030769 k( 239) = ( 0.5010308 0.4973280 0.1315931), wk = 0.0030769 k( 240) = ( 0.5011245 0.4974210 0.1442255), wk = 0.0030769 k( 241) = ( 0.5012182 0.4975141 0.1568579), wk = 0.0030769 k( 242) = ( 0.5013119 0.4976071 0.1694904), wk = 0.0030769 k( 243) = ( 0.5014056 0.4977001 0.1821228), wk = 0.0030769 k( 244) = ( 0.5014993 0.4977931 0.1947552), wk = 0.0030769 k( 245) = ( 0.5015930 0.4978861 0.2073876), wk = 0.0030769 k( 246) = ( 0.5016867 0.4979791 0.2200200), wk = 0.0030769 k( 247) = ( 0.5017804 0.4980721 0.2326524), wk = 0.0030769 k( 248) = ( 0.5018741 0.4981652 0.2452848), wk = 0.0030769 k( 249) = ( 0.5019678 0.4982582 0.2579172), wk = 0.0030769 k( 250) = ( 0.5020615 0.4983512 0.2705496), wk = 0.0030769 k( 251) = ( 0.5021553 0.4984442 0.2831820), wk = 0.0030769 k( 252) = ( 0.5022490 0.4985372 0.2958144), wk = 0.0030769 k( 253) = ( 0.5023427 0.4986302 0.3084469), wk = 0.0030769 k( 254) = ( 0.5024364 0.4987232 0.3210793), wk = 0.0030769 k( 255) = ( 0.5025301 0.4988163 0.3337117), wk = 0.0030769 k( 256) = ( 0.5026238 0.4989093 0.3463441), wk = 0.0030769 k( 257) = ( 0.5027175 0.4990023 0.3589765), wk = 0.0030769 k( 258) = ( 0.5028112 0.4990953 0.3716089), wk = 0.0030769 k( 259) = ( 0.5029049 0.4991883 0.3842413), wk = 0.0030769 k( 260) = ( 0.5029986 0.4992813 0.3968737), wk = 0.0030769 k( 261) = ( 0.5030923 0.4993743 0.4095061), wk = 0.0030769 k( 262) = ( 0.5031860 0.4994674 0.4221385), wk = 0.0030769 k( 263) = ( 0.5032798 0.4995604 0.4347709), wk = 0.0030769 k( 264) = ( 0.5033735 0.4996534 0.4474033), wk = 0.0030769 k( 265) = ( 0.5034672 0.4997464 0.4600358), wk = 0.0030769 k( 266) = ( 0.5035609 0.4998394 0.4726682), wk = 0.0030769 k( 267) = ( 0.5036546 0.4999324 0.4853006), wk = 0.0030769 k( 268) = ( 0.5036546 0.4999324 0.4853006), wk = 0.0030769 k( 269) = ( 0.5000000 0.4963049 0.4926639), wk = 0.0030769 k( 270) = ( 0.5000000 -0.0037089 -0.0036817), wk = 0.0030769 k( 271) = ( 0.5001329 0.0053148 0.0052758), wk = 0.0030769 k( 272) = ( 0.5002658 0.0143386 0.0142334), wk = 0.0030769 k( 273) = ( 0.5003987 0.0233623 0.0231909), wk = 0.0030769 k( 274) = ( 0.5005316 0.0323860 0.0321484), wk = 0.0030769 k( 275) = ( 0.5006645 0.0414097 0.0411059), wk = 0.0030769 k( 276) = ( 0.5007974 0.0504335 0.0500635), wk = 0.0030769 k( 277) = ( 0.5009303 0.0594572 0.0590210), wk = 0.0030769 k( 278) = ( 0.5010632 0.0684809 0.0679785), wk = 0.0030769 k( 279) = ( 0.5011960 0.0775046 0.0769361), wk = 0.0030769 k( 280) = ( 0.5013289 0.0865284 0.0858936), wk = 0.0030769 k( 281) = ( 0.5014618 0.0955521 0.0948511), wk = 0.0030769 k( 282) = ( 0.5015947 0.1045758 0.1038086), wk = 0.0030769 k( 283) = ( 0.5017276 0.1135995 0.1127662), wk = 0.0030769 k( 284) = ( 0.5018605 0.1226233 0.1217237), wk = 0.0030769 k( 285) = ( 0.5019934 0.1316470 0.1306812), wk = 0.0030769 k( 286) = ( 0.5021263 0.1406707 0.1396387), wk = 0.0030769 k( 287) = ( 0.5022592 0.1496944 0.1485963), wk = 0.0030769 k( 288) = ( 0.5023921 0.1587182 0.1575538), wk = 0.0030769 k( 289) = ( 0.5025250 0.1677419 0.1665113), wk = 0.0030769 k( 290) = ( 0.5026579 0.1767656 0.1754688), wk = 0.0030769 k( 291) = ( 0.5027908 0.1857893 0.1844264), wk = 0.0030769 k( 292) = ( 0.5029237 0.1948131 0.1933839), wk = 0.0030769 k( 293) = ( 0.5030566 0.2038368 0.2023414), wk = 0.0030769 k( 294) = ( 0.5031895 0.2128605 0.2112989), wk = 0.0030769 k( 295) = ( 0.5033223 0.2218842 0.2202565), wk = 0.0030769 k( 296) = ( 0.5034552 0.2309080 0.2292140), wk = 0.0030769 k( 297) = ( 0.5035881 0.2399317 0.2381715), wk = 0.0030769 k( 298) = ( 0.5037210 0.2489554 0.2471290), wk = 0.0030769 k( 299) = ( 0.5038539 0.2579791 0.2560866), wk = 0.0030769 k( 300) = ( 0.5039868 0.2670029 0.2650441), wk = 0.0030769 k( 301) = ( 0.5041197 0.2760266 0.2740016), wk = 0.0030769 k( 302) = ( 0.5042526 0.2850503 0.2829592), wk = 0.0030769 k( 303) = ( 0.5043855 0.2940740 0.2919167), wk = 0.0030769 k( 304) = ( 0.5045184 0.3030978 0.3008742), wk = 0.0030769 k( 305) = ( 0.5046513 0.3121215 0.3098317), wk = 0.0030769 k( 306) = ( 0.5047842 0.3211452 0.3187893), wk = 0.0030769 k( 307) = ( 0.5049171 0.3301689 0.3277468), wk = 0.0030769 k( 308) = ( 0.5050500 0.3391927 0.3367043), wk = 0.0030769 k( 309) = ( 0.5051828 0.3482164 0.3456618), wk = 0.0030769 k( 310) = ( 0.5053157 0.3572401 0.3546194), wk = 0.0030769 k( 311) = ( 0.5054486 0.3662638 0.3635769), wk = 0.0030769 k( 312) = ( 0.5055815 0.3752876 0.3725344), wk = 0.0030769 k( 313) = ( 0.5057144 0.3843113 0.3814919), wk = 0.0030769 k( 314) = ( 0.5058473 0.3933350 0.3904495), wk = 0.0030769 k( 315) = ( 0.5059802 0.4023587 0.3994070), wk = 0.0030769 k( 316) = ( 0.5061131 0.4113825 0.4083645), wk = 0.0030769 k( 317) = ( 0.5062460 0.4204062 0.4173221), wk = 0.0030769 k( 318) = ( 0.5063789 0.4294299 0.4262796), wk = 0.0030769 k( 319) = ( 0.5065118 0.4384536 0.4352371), wk = 0.0030769 k( 320) = ( 0.5066447 0.4474773 0.4441946), wk = 0.0030769 k( 321) = ( 0.5067776 0.4565011 0.4531522), wk = 0.0030769 k( 322) = ( 0.5069105 0.4655248 0.4621097), wk = 0.0030769 k( 323) = ( 0.5070434 0.4745485 0.4710672), wk = 0.0030769 k( 324) = ( 0.5071763 0.4835722 0.4800247), wk = 0.0030769 k( 325) = ( 0.5073091 0.4925960 0.4889823), wk = 0.0030769 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0125000 0.0000000 -0.0000000), wk = 0.0030769 k( 3) = ( 0.0250000 0.0000000 -0.0000000), wk = 0.0030769 k( 4) = ( 0.0375000 -0.0000000 0.0000000), wk = 0.0030769 k( 5) = ( 0.0500000 0.0000000 -0.0000000), wk = 0.0030769 k( 6) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0030769 k( 7) = ( 0.0750000 -0.0000000 0.0000000), wk = 0.0030769 k( 8) = ( 0.0875000 0.0000000 0.0000000), wk = 0.0030769 k( 9) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0030769 k( 10) = ( 0.1125000 -0.0000000 -0.0000000), wk = 0.0030769 k( 11) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0030769 k( 12) = ( 0.1375000 -0.0000000 -0.0000000), wk = 0.0030769 k( 13) = ( 0.1500000 -0.0000000 0.0000000), wk = 0.0030769 k( 14) = ( 0.1625000 -0.0000000 0.0000000), wk = 0.0030769 k( 15) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0030769 k( 16) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0030769 k( 17) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0030769 k( 18) = ( 0.2125000 -0.0000000 -0.0000000), wk = 0.0030769 k( 19) = ( 0.2250000 -0.0000000 -0.0000000), wk = 0.0030769 k( 20) = ( 0.2375000 -0.0000000 -0.0000000), wk = 0.0030769 k( 21) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0030769 k( 22) = ( 0.2625000 0.0000000 0.0000000), wk = 0.0030769 k( 23) = ( 0.2750000 -0.0000000 -0.0000000), wk = 0.0030769 k( 24) = ( 0.2875000 0.0000000 -0.0000000), wk = 0.0030769 k( 25) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0030769 k( 26) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0030769 k( 27) = ( 0.3250000 -0.0000000 0.0000000), wk = 0.0030769 k( 28) = ( 0.3375000 0.0000000 0.0000000), wk = 0.0030769 k( 29) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0030769 k( 30) = ( 0.3625000 0.0000000 0.0000000), wk = 0.0030769 k( 31) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0030769 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0030769 k( 33) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0030769 k( 34) = ( 0.4125000 0.0000000 -0.0000000), wk = 0.0030769 k( 35) = ( 0.4250000 -0.0000000 -0.0000000), wk = 0.0030769 k( 36) = ( 0.4375000 0.0000000 -0.0000000), wk = 0.0030769 k( 37) = ( 0.4500000 -0.0000000 -0.0000000), wk = 0.0030769 k( 38) = ( 0.4625000 0.0000000 -0.0000000), wk = 0.0030769 k( 39) = ( 0.4750000 -0.0000000 -0.0000000), wk = 0.0030769 k( 40) = ( 0.4875000 0.0000000 0.0000000), wk = 0.0030769 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030769 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030769 k( 43) = ( 0.5000000 0.0089580 -0.0089580), wk = 0.0030769 k( 44) = ( 0.5000000 0.0179160 -0.0179160), wk = 0.0030769 k( 45) = ( 0.5000000 0.0268741 -0.0268741), wk = 0.0030769 k( 46) = ( 0.5000000 0.0358321 -0.0358321), wk = 0.0030769 k( 47) = ( 0.5000000 0.0447901 -0.0447901), wk = 0.0030769 k( 48) = ( 0.5000000 0.0537481 -0.0537481), wk = 0.0030769 k( 49) = ( 0.5000000 0.0627061 -0.0627061), wk = 0.0030769 k( 50) = ( 0.5000000 0.0716641 -0.0716641), wk = 0.0030769 k( 51) = ( 0.5000000 0.0806221 -0.0806221), wk = 0.0030769 k( 52) = ( 0.5000000 0.0895801 -0.0895801), wk = 0.0030769 k( 53) = ( 0.5000000 0.0985382 -0.0985382), wk = 0.0030769 k( 54) = ( 0.5000000 0.1074962 -0.1074962), wk = 0.0030769 k( 55) = ( 0.5000000 0.1164542 -0.1164542), wk = 0.0030769 k( 56) = ( 0.5000000 0.1254122 -0.1254122), wk = 0.0030769 k( 57) = ( 0.5000000 0.1343702 -0.1343702), wk = 0.0030769 k( 58) = ( 0.5000000 0.1433283 -0.1433282), wk = 0.0030769 k( 59) = ( 0.5000000 0.1522863 -0.1522863), wk = 0.0030769 k( 60) = ( 0.5000000 0.1612443 -0.1612443), wk = 0.0030769 k( 61) = ( 0.5000000 0.1702023 -0.1702023), wk = 0.0030769 k( 62) = ( 0.5000000 0.1791603 -0.1791603), wk = 0.0030769 k( 63) = ( 0.5000000 0.1881183 -0.1881183), wk = 0.0030769 k( 64) = ( 0.5000000 0.1970763 -0.1970763), wk = 0.0030769 k( 65) = ( 0.5000000 0.2060344 -0.2060344), wk = 0.0030769 k( 66) = ( 0.5000000 0.2149924 -0.2149924), wk = 0.0030769 k( 67) = ( 0.5000000 0.2239504 -0.2239504), wk = 0.0030769 k( 68) = ( 0.5000000 0.2329084 -0.2329084), wk = 0.0030769 k( 69) = ( 0.5000000 0.2418664 -0.2418664), wk = 0.0030769 k( 70) = ( 0.5000000 0.2508244 -0.2508244), wk = 0.0030769 k( 71) = ( 0.5000000 0.2597825 -0.2597824), wk = 0.0030769 k( 72) = ( 0.5000000 0.2687405 -0.2687405), wk = 0.0030769 k( 73) = ( 0.5000000 0.2776985 -0.2776985), wk = 0.0030769 k( 74) = ( 0.5000000 0.2866565 -0.2866565), wk = 0.0030769 k( 75) = ( 0.5000000 0.2956145 -0.2956145), wk = 0.0030769 k( 76) = ( 0.5000000 0.3045725 -0.3045725), wk = 0.0030769 k( 77) = ( 0.5000000 0.3135305 -0.3135305), wk = 0.0030769 k( 78) = ( 0.5000000 0.3224886 -0.3224886), wk = 0.0030769 k( 79) = ( 0.5000000 0.3314466 -0.3314466), wk = 0.0030769 k( 80) = ( 0.5000000 0.3404046 -0.3404046), wk = 0.0030769 k( 81) = ( 0.5000000 0.3493626 -0.3493626), wk = 0.0030769 k( 82) = ( 0.5000000 0.3583206 -0.3583206), wk = 0.0030769 k( 83) = ( 0.5000000 0.3672786 -0.3672786), wk = 0.0030769 k( 84) = ( 0.5000000 0.3762367 -0.3762367), wk = 0.0030769 k( 85) = ( 0.5000000 0.3851947 -0.3851947), wk = 0.0030769 k( 86) = ( 0.5000000 0.3941527 -0.3941527), wk = 0.0030769 k( 87) = ( 0.5000000 0.4031107 -0.4031107), wk = 0.0030769 k( 88) = ( 0.5000000 0.4120687 -0.4120687), wk = 0.0030769 k( 89) = ( 0.5000000 0.4210267 -0.4210267), wk = 0.0030769 k( 90) = ( 0.5000000 0.4299847 -0.4299847), wk = 0.0030769 k( 91) = ( 0.5000000 0.4389428 -0.4389428), wk = 0.0030769 k( 92) = ( 0.5000000 0.4479008 -0.4479008), wk = 0.0030769 k( 93) = ( 0.5000000 0.4568588 -0.4568588), wk = 0.0030769 k( 94) = ( 0.5000000 0.4658168 -0.4658168), wk = 0.0030769 k( 95) = ( 0.5000000 0.4747748 -0.4747748), wk = 0.0030769 k( 96) = ( 0.5000000 0.4837328 -0.4837328), wk = 0.0030769 k( 97) = ( 0.5000000 0.4926909 -0.4926909), wk = 0.0030769 k( 98) = ( 0.5073091 0.5000000 0.4926909), wk = 0.0030769 k( 99) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 100) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 101) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0030769 k( 102) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0030769 k( 103) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0030769 k( 104) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0030769 k( 105) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0030769 k( 106) = ( 0.4558823 0.4558824 0.4558824), wk = 0.0030769 k( 107) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0030769 k( 108) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0030769 k( 109) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0030769 k( 110) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0030769 k( 111) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0030769 k( 112) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0030769 k( 113) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0030769 k( 114) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0030769 k( 115) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0030769 k( 116) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0030769 k( 117) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0030769 k( 118) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0030769 k( 119) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0030769 k( 120) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0030769 k( 121) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0030769 k( 122) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0030769 k( 123) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0030769 k( 124) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0030769 k( 125) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0030769 k( 126) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0030769 k( 127) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0030769 k( 128) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0030769 k( 129) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0030769 k( 130) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0030769 k( 131) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0030769 k( 132) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0030769 k( 133) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0030769 k( 134) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030769 k( 135) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0030769 k( 136) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0030769 k( 137) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0030769 k( 138) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0030769 k( 139) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0030769 k( 140) = ( 0.2058823 0.2058824 0.2058823), wk = 0.0030769 k( 141) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0030769 k( 142) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0030769 k( 143) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0030769 k( 144) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0030769 k( 145) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0030769 k( 146) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0030769 k( 147) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0030769 k( 148) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0030769 k( 149) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0030769 k( 150) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0030769 k( 151) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0030769 k( 152) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0030769 k( 153) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0030769 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0030769 k( 155) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0030769 k( 156) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0030769 k( 157) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0030769 k( 158) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0030769 k( 159) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0030769 k( 160) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0030769 k( 161) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0030769 k( 162) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0030769 k( 163) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0030769 k( 164) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0030769 k( 165) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0030769 k( 166) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0030769 k( 167) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0030769 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 170) = ( 0.0088633 -0.0000000 -0.0088633), wk = 0.0030769 k( 171) = ( 0.0177266 -0.0000000 -0.0177266), wk = 0.0030769 k( 172) = ( 0.0265899 -0.0000000 -0.0265899), wk = 0.0030769 k( 173) = ( 0.0354532 -0.0000000 -0.0354532), wk = 0.0030769 k( 174) = ( 0.0443166 0.0000000 -0.0443166), wk = 0.0030769 k( 175) = ( 0.0531799 -0.0000000 -0.0531799), wk = 0.0030769 k( 176) = ( 0.0620432 0.0000000 -0.0620432), wk = 0.0030769 k( 177) = ( 0.0709065 -0.0000000 -0.0709065), wk = 0.0030769 k( 178) = ( 0.0797698 0.0000000 -0.0797698), wk = 0.0030769 k( 179) = ( 0.0886331 0.0000000 -0.0886331), wk = 0.0030769 k( 180) = ( 0.0974964 0.0000000 -0.0974964), wk = 0.0030769 k( 181) = ( 0.1063597 -0.0000000 -0.1063597), wk = 0.0030769 k( 182) = ( 0.1152230 0.0000000 -0.1152230), wk = 0.0030769 k( 183) = ( 0.1240864 0.0000000 -0.1240864), wk = 0.0030769 k( 184) = ( 0.1329497 0.0000000 -0.1329497), wk = 0.0030769 k( 185) = ( 0.1418130 -0.0000000 -0.1418130), wk = 0.0030769 k( 186) = ( 0.1506763 0.0000000 -0.1506763), wk = 0.0030769 k( 187) = ( 0.1595396 0.0000000 -0.1595396), wk = 0.0030769 k( 188) = ( 0.1684029 -0.0000000 -0.1684029), wk = 0.0030769 k( 189) = ( 0.1772662 0.0000000 -0.1772662), wk = 0.0030769 k( 190) = ( 0.1861295 0.0000000 -0.1861295), wk = 0.0030769 k( 191) = ( 0.1949928 0.0000000 -0.1949928), wk = 0.0030769 k( 192) = ( 0.2038562 0.0000000 -0.2038562), wk = 0.0030769 k( 193) = ( 0.2127195 -0.0000000 -0.2127195), wk = 0.0030769 k( 194) = ( 0.2215828 0.0000000 -0.2215828), wk = 0.0030769 k( 195) = ( 0.2304461 0.0000000 -0.2304461), wk = 0.0030769 k( 196) = ( 0.2393094 0.0000000 -0.2393094), wk = 0.0030769 k( 197) = ( 0.2481727 -0.0000000 -0.2481727), wk = 0.0030769 k( 198) = ( 0.2570360 0.0000000 -0.2570360), wk = 0.0030769 k( 199) = ( 0.2658993 0.0000000 -0.2658993), wk = 0.0030769 k( 200) = ( 0.2747626 0.0000000 -0.2747626), wk = 0.0030769 k( 201) = ( 0.2836260 -0.0000000 -0.2836260), wk = 0.0030769 k( 202) = ( 0.2924893 0.0000000 -0.2924893), wk = 0.0030769 k( 203) = ( 0.3013526 0.0000000 -0.3013526), wk = 0.0030769 k( 204) = ( 0.3102159 -0.0000000 -0.3102159), wk = 0.0030769 k( 205) = ( 0.3190792 0.0000000 -0.3190792), wk = 0.0030769 k( 206) = ( 0.3279425 -0.0000000 -0.3279425), wk = 0.0030769 k( 207) = ( 0.3368058 -0.0000000 -0.3368058), wk = 0.0030769 k( 208) = ( 0.3456691 0.0000000 -0.3456691), wk = 0.0030769 k( 209) = ( 0.3545324 0.0000000 -0.3545324), wk = 0.0030769 k( 210) = ( 0.3633958 -0.0000000 -0.3633958), wk = 0.0030769 k( 211) = ( 0.3722591 0.0000000 -0.3722591), wk = 0.0030769 k( 212) = ( 0.3811224 -0.0000000 -0.3811224), wk = 0.0030769 k( 213) = ( 0.3899857 0.0000000 -0.3899857), wk = 0.0030769 k( 214) = ( 0.3988490 0.0000000 -0.3988490), wk = 0.0030769 k( 215) = ( 0.4077123 0.0000000 -0.4077123), wk = 0.0030769 k( 216) = ( 0.4165756 -0.0000000 -0.4165756), wk = 0.0030769 k( 217) = ( 0.4254389 -0.0000000 -0.4254389), wk = 0.0030769 k( 218) = ( 0.4343023 -0.0000000 -0.4343023), wk = 0.0030769 k( 219) = ( 0.4431656 0.0000000 -0.4431656), wk = 0.0030769 k( 220) = ( 0.4520289 0.0000000 -0.4520289), wk = 0.0030769 k( 221) = ( 0.4608922 0.0000000 -0.4608922), wk = 0.0030769 k( 222) = ( 0.4697555 0.0000000 -0.4697555), wk = 0.0030769 k( 223) = ( 0.4786188 0.0000000 -0.4786188), wk = 0.0030769 k( 224) = ( 0.4874821 0.0000000 -0.4874821), wk = 0.0030769 k( 225) = ( 0.4963454 0.0000000 -0.4963454), wk = 0.0030769 k( 226) = ( 0.5036546 0.4963454 0.0000000), wk = 0.0030769 k( 227) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030769 k( 228) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030769 k( 229) = ( 0.5000937 0.5000937 0.0126331), wk = 0.0030769 k( 230) = ( 0.5001874 0.5001874 0.0252662), wk = 0.0030769 k( 231) = ( 0.5002811 0.5002811 0.0378993), wk = 0.0030769 k( 232) = ( 0.5003748 0.5003748 0.0505324), wk = 0.0030769 k( 233) = ( 0.5004685 0.5004685 0.0631655), wk = 0.0030769 k( 234) = ( 0.5005622 0.5005622 0.0757986), wk = 0.0030769 k( 235) = ( 0.5006559 0.5006559 0.0884317), wk = 0.0030769 k( 236) = ( 0.5007497 0.5007497 0.1010648), wk = 0.0030769 k( 237) = ( 0.5008434 0.5008434 0.1136979), wk = 0.0030769 k( 238) = ( 0.5009371 0.5009371 0.1263310), wk = 0.0030769 k( 239) = ( 0.5010308 0.5010308 0.1389641), wk = 0.0030769 k( 240) = ( 0.5011245 0.5011245 0.1515972), wk = 0.0030769 k( 241) = ( 0.5012182 0.5012182 0.1642303), wk = 0.0030769 k( 242) = ( 0.5013119 0.5013119 0.1768634), wk = 0.0030769 k( 243) = ( 0.5014056 0.5014056 0.1894965), wk = 0.0030769 k( 244) = ( 0.5014993 0.5014993 0.2021296), wk = 0.0030769 k( 245) = ( 0.5015930 0.5015930 0.2147627), wk = 0.0030769 k( 246) = ( 0.5016867 0.5016867 0.2273958), wk = 0.0030769 k( 247) = ( 0.5017804 0.5017804 0.2400289), wk = 0.0030769 k( 248) = ( 0.5018741 0.5018741 0.2526620), wk = 0.0030769 k( 249) = ( 0.5019678 0.5019678 0.2652951), wk = 0.0030769 k( 250) = ( 0.5020615 0.5020615 0.2779282), wk = 0.0030769 k( 251) = ( 0.5021553 0.5021553 0.2905613), wk = 0.0030769 k( 252) = ( 0.5022490 0.5022490 0.3031944), wk = 0.0030769 k( 253) = ( 0.5023427 0.5023427 0.3158275), wk = 0.0030769 k( 254) = ( 0.5024364 0.5024364 0.3284606), wk = 0.0030769 k( 255) = ( 0.5025301 0.5025301 0.3410937), wk = 0.0030769 k( 256) = ( 0.5026238 0.5026238 0.3537268), wk = 0.0030769 k( 257) = ( 0.5027175 0.5027175 0.3663599), wk = 0.0030769 k( 258) = ( 0.5028112 0.5028112 0.3789930), wk = 0.0030769 k( 259) = ( 0.5029049 0.5029049 0.3916261), wk = 0.0030769 k( 260) = ( 0.5029986 0.5029986 0.4042592), wk = 0.0030769 k( 261) = ( 0.5030923 0.5030923 0.4168923), wk = 0.0030769 k( 262) = ( 0.5031860 0.5031860 0.4295254), wk = 0.0030769 k( 263) = ( 0.5032798 0.5032798 0.4421585), wk = 0.0030769 k( 264) = ( 0.5033735 0.5033735 0.4547915), wk = 0.0030769 k( 265) = ( 0.5034672 0.5034672 0.4674246), wk = 0.0030769 k( 266) = ( 0.5035609 0.5035609 0.4800578), wk = 0.0030769 k( 267) = ( 0.5036546 0.5036546 0.4926909), wk = 0.0030769 k( 268) = ( 0.5036546 0.5036546 0.4926909), wk = 0.0030769 k( 269) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 270) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030769 k( 271) = ( 0.5001329 0.0090245 0.0090245), wk = 0.0030769 k( 272) = ( 0.5002658 0.0180489 0.0180489), wk = 0.0030769 k( 273) = ( 0.5003987 0.0270734 0.0270734), wk = 0.0030769 k( 274) = ( 0.5005316 0.0360979 0.0360979), wk = 0.0030769 k( 275) = ( 0.5006645 0.0451223 0.0451223), wk = 0.0030769 k( 276) = ( 0.5007974 0.0541468 0.0541468), wk = 0.0030769 k( 277) = ( 0.5009303 0.0631712 0.0631712), wk = 0.0030769 k( 278) = ( 0.5010632 0.0721957 0.0721957), wk = 0.0030769 k( 279) = ( 0.5011960 0.0812202 0.0812202), wk = 0.0030769 k( 280) = ( 0.5013289 0.0902446 0.0902446), wk = 0.0030769 k( 281) = ( 0.5014618 0.0992691 0.0992691), wk = 0.0030769 k( 282) = ( 0.5015947 0.1082936 0.1082936), wk = 0.0030769 k( 283) = ( 0.5017276 0.1173180 0.1173180), wk = 0.0030769 k( 284) = ( 0.5018605 0.1263425 0.1263425), wk = 0.0030769 k( 285) = ( 0.5019934 0.1353669 0.1353669), wk = 0.0030769 k( 286) = ( 0.5021263 0.1443914 0.1443914), wk = 0.0030769 k( 287) = ( 0.5022592 0.1534159 0.1534159), wk = 0.0030769 k( 288) = ( 0.5023921 0.1624403 0.1624403), wk = 0.0030769 k( 289) = ( 0.5025250 0.1714648 0.1714648), wk = 0.0030769 k( 290) = ( 0.5026579 0.1804893 0.1804892), wk = 0.0030769 k( 291) = ( 0.5027908 0.1895137 0.1895137), wk = 0.0030769 k( 292) = ( 0.5029237 0.1985382 0.1985382), wk = 0.0030769 k( 293) = ( 0.5030566 0.2075626 0.2075626), wk = 0.0030769 k( 294) = ( 0.5031895 0.2165871 0.2165871), wk = 0.0030769 k( 295) = ( 0.5033223 0.2256116 0.2256116), wk = 0.0030769 k( 296) = ( 0.5034552 0.2346360 0.2346360), wk = 0.0030769 k( 297) = ( 0.5035881 0.2436605 0.2436605), wk = 0.0030769 k( 298) = ( 0.5037210 0.2526849 0.2526849), wk = 0.0030769 k( 299) = ( 0.5038539 0.2617094 0.2617094), wk = 0.0030769 k( 300) = ( 0.5039868 0.2707339 0.2707339), wk = 0.0030769 k( 301) = ( 0.5041197 0.2797583 0.2797583), wk = 0.0030769 k( 302) = ( 0.5042526 0.2887828 0.2887828), wk = 0.0030769 k( 303) = ( 0.5043855 0.2978073 0.2978073), wk = 0.0030769 k( 304) = ( 0.5045184 0.3068317 0.3068317), wk = 0.0030769 k( 305) = ( 0.5046513 0.3158562 0.3158562), wk = 0.0030769 k( 306) = ( 0.5047842 0.3248806 0.3248806), wk = 0.0030769 k( 307) = ( 0.5049171 0.3339051 0.3339051), wk = 0.0030769 k( 308) = ( 0.5050500 0.3429296 0.3429296), wk = 0.0030769 k( 309) = ( 0.5051828 0.3519540 0.3519540), wk = 0.0030769 k( 310) = ( 0.5053157 0.3609785 0.3609785), wk = 0.0030769 k( 311) = ( 0.5054486 0.3700030 0.3700029), wk = 0.0030769 k( 312) = ( 0.5055815 0.3790274 0.3790274), wk = 0.0030769 k( 313) = ( 0.5057144 0.3880519 0.3880519), wk = 0.0030769 k( 314) = ( 0.5058473 0.3970763 0.3970763), wk = 0.0030769 k( 315) = ( 0.5059802 0.4061008 0.4061008), wk = 0.0030769 k( 316) = ( 0.5061131 0.4151253 0.4151253), wk = 0.0030769 k( 317) = ( 0.5062460 0.4241497 0.4241497), wk = 0.0030769 k( 318) = ( 0.5063789 0.4331742 0.4331742), wk = 0.0030769 k( 319) = ( 0.5065118 0.4421987 0.4421987), wk = 0.0030769 k( 320) = ( 0.5066447 0.4512231 0.4512231), wk = 0.0030769 k( 321) = ( 0.5067776 0.4602476 0.4602476), wk = 0.0030769 k( 322) = ( 0.5069105 0.4692720 0.4692720), wk = 0.0030769 k( 323) = ( 0.5070434 0.4782965 0.4782965), wk = 0.0030769 k( 324) = ( 0.5071763 0.4873210 0.4873210), wk = 0.0030769 k( 325) = ( 0.5073091 0.4963454 0.4963454), wk = 0.0030769 Dense grid: 59759 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 21645 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 162, 40) NL pseudopotentials 0.09 Mb ( 81, 76) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1659) G-vector shells 0.01 Mb ( 1296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 162, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 76, 2, 40) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./ScF3.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 4.1 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 4.8 secs Computing kpt #: 9 total cpu time spent up to now is 5.1 secs Computing kpt #: 10 total cpu time spent up to now is 5.5 secs Computing kpt #: 11 total cpu time spent up to now is 5.9 secs Computing kpt #: 12 total cpu time spent up to now is 6.3 secs Computing kpt #: 13 total cpu time spent up to now is 6.6 secs Computing kpt #: 14 total cpu time spent up to now is 7.0 secs Computing kpt #: 15 total cpu time spent up to now is 7.4 secs Computing kpt #: 16 total cpu time spent up to now is 7.7 secs Computing kpt #: 17 total cpu time spent up to now is 8.1 secs Computing kpt #: 18 total cpu time spent up to now is 8.5 secs Computing kpt #: 19 total cpu time spent up to now is 8.9 secs Computing kpt #: 20 total cpu time spent up to now is 9.4 secs Computing kpt #: 21 total cpu time spent up to now is 9.8 secs Computing kpt #: 22 total cpu time spent up to now is 10.1 secs Computing kpt #: 23 total cpu time spent up to now is 10.5 secs Computing kpt #: 24 total cpu time spent up to now is 10.9 secs Computing kpt #: 25 total cpu time spent up to now is 11.3 secs Computing kpt #: 26 total cpu time spent up to now is 11.6 secs Computing kpt #: 27 total cpu time spent up to now is 12.0 secs Computing kpt #: 28 total cpu time spent up to now is 12.3 secs Computing kpt #: 29 total cpu time spent up to now is 12.7 secs Computing kpt #: 30 total cpu time spent up to now is 13.0 secs Computing kpt #: 31 total cpu time spent up to now is 13.4 secs Computing kpt #: 32 total cpu time spent up to now is 13.7 secs Computing kpt #: 33 total cpu time spent up to now is 14.1 secs Computing kpt #: 34 total cpu time spent up to now is 14.4 secs Computing kpt #: 35 total cpu time spent up to now is 14.8 secs Computing kpt #: 36 total cpu time spent up to now is 15.1 secs Computing kpt #: 37 total cpu time spent up to now is 15.5 secs Computing kpt #: 38 total cpu time spent up to now is 15.8 secs Computing kpt #: 39 total cpu time spent up to now is 16.1 secs Computing kpt #: 40 total cpu time spent up to now is 16.5 secs Computing kpt #: 41 total cpu time spent up to now is 16.8 secs Computing kpt #: 42 total cpu time spent up to now is 17.1 secs Computing kpt #: 43 total cpu time spent up to now is 17.5 secs Computing kpt #: 44 total cpu time spent up to now is 17.9 secs Computing kpt #: 45 total cpu time spent up to now is 18.2 secs Computing kpt #: 46 total cpu time spent up to now is 18.6 secs Computing kpt #: 47 total cpu time spent up to now is 18.9 secs Computing kpt #: 48 total cpu time spent up to now is 19.2 secs Computing kpt #: 49 total cpu time spent up to now is 19.6 secs Computing kpt #: 50 total cpu time spent up to now is 19.9 secs Computing kpt #: 51 total cpu time spent up to now is 20.2 secs Computing kpt #: 52 total cpu time spent up to now is 20.6 secs Computing kpt #: 53 total cpu time spent up to now is 20.9 secs Computing kpt #: 54 total cpu time spent up to now is 21.2 secs Computing kpt #: 55 total cpu time spent up to now is 21.6 secs Computing kpt #: 56 total cpu time spent up to now is 21.9 secs Computing kpt #: 57 total cpu time spent up to now is 22.3 secs Computing kpt #: 58 total cpu time spent up to now is 22.6 secs Computing kpt #: 59 total cpu time spent up to now is 23.0 secs Computing kpt #: 60 total cpu time spent up to now is 23.3 secs Computing kpt #: 61 total cpu time spent up to now is 23.7 secs Computing kpt #: 62 total cpu time spent up to now is 24.0 secs Computing kpt #: 63 total cpu time spent up to now is 24.4 secs Computing kpt #: 64 total cpu time spent up to now is 24.7 secs Computing kpt #: 65 total cpu time spent up to now is 25.1 secs Computing kpt #: 66 total cpu time spent up to now is 25.4 secs Computing kpt #: 67 total cpu time spent up to now is 25.8 secs Computing kpt #: 68 total cpu time spent up to now is 26.1 secs Computing kpt #: 69 total cpu time spent up to now is 26.5 secs Computing kpt #: 70 total cpu time spent up to now is 26.8 secs Computing kpt #: 71 total cpu time spent up to now is 27.2 secs Computing kpt #: 72 total cpu time spent up to now is 27.5 secs Computing kpt #: 73 total cpu time spent up to now is 27.9 secs Computing kpt #: 74 total cpu time spent up to now is 28.3 secs Computing kpt #: 75 total cpu time spent up to now is 28.7 secs Computing kpt #: 76 total cpu time spent up to now is 29.1 secs Computing kpt #: 77 total cpu time spent up to now is 29.5 secs Computing kpt #: 78 total cpu time spent up to now is 30.0 secs Computing kpt #: 79 total cpu time spent up to now is 30.4 secs Computing kpt #: 80 total cpu time spent up to now is 30.8 secs Computing kpt #: 81 total cpu time spent up to now is 31.2 secs Computing kpt #: 82 total cpu time spent up to now is 31.6 secs Computing kpt #: 83 total cpu time spent up to now is 31.9 secs Computing kpt #: 84 total cpu time spent up to now is 32.4 secs Computing kpt #: 85 total cpu time spent up to now is 32.8 secs Computing kpt #: 86 total cpu time spent up to now is 33.2 secs Computing kpt #: 87 total cpu time spent up to now is 33.7 secs Computing kpt #: 88 total cpu time spent up to now is 34.1 secs Computing kpt #: 89 total cpu time spent up to now is 34.6 secs Computing kpt #: 90 total cpu time spent up to now is 35.1 secs Computing kpt #: 91 total cpu time spent up to now is 35.5 secs Computing kpt #: 92 total cpu time spent up to now is 35.9 secs Computing kpt #: 93 total cpu time spent up to now is 36.3 secs Computing kpt #: 94 total cpu time spent up to now is 36.9 secs Computing kpt #: 95 total cpu time spent up to now is 37.5 secs Computing kpt #: 96 total cpu time spent up to now is 37.9 secs Computing kpt #: 97 total cpu time spent up to now is 38.4 secs Computing kpt #: 98 total cpu time spent up to now is 38.8 secs Computing kpt #: 99 total cpu time spent up to now is 39.1 secs Computing kpt #: 100 total cpu time spent up to now is 39.5 secs Computing kpt #: 101 total cpu time spent up to now is 39.9 secs Computing kpt #: 102 total cpu time spent up to now is 40.2 secs Computing kpt #: 103 total cpu time spent up to now is 40.6 secs Computing kpt #: 104 total cpu time spent up to now is 40.9 secs Computing kpt #: 105 total cpu time spent up to now is 41.3 secs Computing kpt #: 106 total cpu time spent up to now is 41.6 secs Computing kpt #: 107 total cpu time spent up to now is 41.9 secs Computing kpt #: 108 total cpu time spent up to now is 42.3 secs Computing kpt #: 109 total cpu time spent up to now is 42.7 secs Computing kpt #: 110 total cpu time spent up to now is 43.0 secs Computing kpt #: 111 total cpu time spent up to now is 43.4 secs Computing kpt #: 112 total cpu time spent up to now is 43.7 secs Computing kpt #: 113 total cpu time spent up to now is 44.1 secs Computing kpt #: 114 total cpu time spent up to now is 44.4 secs Computing kpt #: 115 total cpu time spent up to now is 44.8 secs Computing kpt #: 116 total cpu time spent up to now is 45.1 secs Computing kpt #: 117 total cpu time spent up to now is 45.5 secs Computing kpt #: 118 total cpu time spent up to now is 45.9 secs Computing kpt #: 119 total cpu time spent up to now is 46.2 secs Computing kpt #: 120 total cpu time spent up to now is 46.6 secs Computing kpt #: 121 total cpu time spent up to now is 46.9 secs Computing kpt #: 122 total cpu time spent up to now is 47.3 secs Computing kpt #: 123 total cpu time spent up to now is 47.6 secs Computing kpt #: 124 total cpu time spent up to now is 48.0 secs Computing kpt #: 125 total cpu time spent up to now is 48.3 secs Computing kpt #: 126 total cpu time spent up to now is 48.7 secs Computing kpt #: 127 total cpu time spent up to now is 49.0 secs Computing kpt #: 128 total cpu time spent up to now is 49.4 secs Computing kpt #: 129 total cpu time spent up to now is 49.7 secs Computing kpt #: 130 total cpu time spent up to now is 50.1 secs Computing kpt #: 131 total cpu time spent up to now is 50.4 secs Computing kpt #: 132 total cpu time spent up to now is 50.8 secs Computing kpt #: 133 total cpu time spent up to now is 51.1 secs Computing kpt #: 134 total cpu time spent up to now is 51.5 secs Computing kpt #: 135 total cpu time spent up to now is 51.8 secs Computing kpt #: 136 total cpu time spent up to now is 52.1 secs Computing kpt #: 137 total cpu time spent up to now is 52.5 secs Computing kpt #: 138 total cpu time spent up to now is 52.9 secs Computing kpt #: 139 total cpu time spent up to now is 53.2 secs Computing kpt #: 140 total cpu time spent up to now is 53.6 secs Computing kpt #: 141 total cpu time spent up to now is 53.9 secs Computing kpt #: 142 total cpu time spent up to now is 54.3 secs Computing kpt #: 143 total cpu time spent up to now is 54.6 secs Computing kpt #: 144 total cpu time spent up to now is 54.9 secs Computing kpt #: 145 total cpu time spent up to now is 55.3 secs Computing kpt #: 146 total cpu time spent up to now is 55.6 secs Computing kpt #: 147 total cpu time spent up to now is 56.0 secs Computing kpt #: 148 total cpu time spent up to now is 56.3 secs Computing kpt #: 149 total cpu time spent up to now is 56.7 secs Computing kpt #: 150 total cpu time spent up to now is 57.0 secs Computing kpt #: 151 total cpu time spent up to now is 57.3 secs Computing kpt #: 152 total cpu time spent up to now is 57.7 secs Computing kpt #: 153 total cpu time spent up to now is 58.0 secs Computing kpt #: 154 total cpu time spent up to now is 58.3 secs Computing kpt #: 155 total cpu time spent up to now is 58.7 secs Computing kpt #: 156 total cpu time spent up to now is 59.0 secs Computing kpt #: 157 total cpu time spent up to now is 59.4 secs Computing kpt #: 158 total cpu time spent up to now is 59.7 secs Computing kpt #: 159 total cpu time spent up to now is 60.1 secs Computing kpt #: 160 total cpu time spent up to now is 60.4 secs Computing kpt #: 161 total cpu time spent up to now is 60.8 secs Computing kpt #: 162 total cpu time spent up to now is 61.1 secs Computing kpt #: 163 total cpu time spent up to now is 61.5 secs Computing kpt #: 164 total cpu time spent up to now is 61.9 secs Computing kpt #: 165 total cpu time spent up to now is 62.2 secs Computing kpt #: 166 total cpu time spent up to now is 62.6 secs Computing kpt #: 167 total cpu time spent up to now is 62.9 secs Computing kpt #: 168 total cpu time spent up to now is 63.3 secs Computing kpt #: 169 total cpu time spent up to now is 63.7 secs Computing kpt #: 170 total cpu time spent up to now is 64.1 secs Computing kpt #: 171 total cpu time spent up to now is 64.5 secs Computing kpt #: 172 total cpu time spent up to now is 64.8 secs Computing kpt #: 173 total cpu time spent up to now is 65.2 secs Computing kpt #: 174 total cpu time spent up to now is 65.5 secs Computing kpt #: 175 total cpu time spent up to now is 65.9 secs Computing kpt #: 176 total cpu time spent up to now is 66.3 secs Computing kpt #: 177 total cpu time spent up to now is 66.7 secs Computing kpt #: 178 total cpu time spent up to now is 67.1 secs Computing kpt #: 179 total cpu time spent up to now is 67.5 secs Computing kpt #: 180 total cpu time spent up to now is 67.8 secs Computing kpt #: 181 total cpu time spent up to now is 68.2 secs Computing kpt #: 182 total cpu time spent up to now is 68.5 secs Computing kpt #: 183 total cpu time spent up to now is 68.9 secs Computing kpt #: 184 total cpu time spent up to now is 69.3 secs Computing kpt #: 185 total cpu time spent up to now is 69.6 secs Computing kpt #: 186 total cpu time spent up to now is 70.0 secs Computing kpt #: 187 total cpu time spent up to now is 70.3 secs Computing kpt #: 188 total cpu time spent up to now is 70.7 secs Computing kpt #: 189 total cpu time spent up to now is 71.1 secs Computing kpt #: 190 total cpu time spent up to now is 71.4 secs Computing kpt #: 191 total cpu time spent up to now is 71.8 secs Computing kpt #: 192 total cpu time spent up to now is 72.1 secs Computing kpt #: 193 total cpu time spent up to now is 72.5 secs Computing kpt #: 194 total cpu time spent up to now is 72.9 secs Computing kpt #: 195 total cpu time spent up to now is 73.2 secs Computing kpt #: 196 total cpu time spent up to now is 73.6 secs Computing kpt #: 197 total cpu time spent up to now is 73.9 secs Computing kpt #: 198 total cpu time spent up to now is 74.3 secs Computing kpt #: 199 total cpu time spent up to now is 74.6 secs Computing kpt #: 200 total cpu time spent up to now is 75.0 secs Computing kpt #: 201 total cpu time spent up to now is 75.3 secs Computing kpt #: 202 total cpu time spent up to now is 75.7 secs Computing kpt #: 203 total cpu time spent up to now is 76.1 secs Computing kpt #: 204 total cpu time spent up to now is 76.4 secs Computing kpt #: 205 total cpu time spent up to now is 76.7 secs Computing kpt #: 206 total cpu time spent up to now is 77.1 secs Computing kpt #: 207 total cpu time spent up to now is 77.5 secs Computing kpt #: 208 total cpu time spent up to now is 77.8 secs Computing kpt #: 209 total cpu time spent up to now is 78.2 secs Computing kpt #: 210 total cpu time spent up to now is 78.5 secs Computing kpt #: 211 total cpu time spent up to now is 78.9 secs Computing kpt #: 212 total cpu time spent up to now is 79.3 secs Computing kpt #: 213 total cpu time spent up to now is 79.6 secs Computing kpt #: 214 total cpu time spent up to now is 79.9 secs Computing kpt #: 215 total cpu time spent up to now is 80.3 secs Computing kpt #: 216 total cpu time spent up to now is 80.7 secs Computing kpt #: 217 total cpu time spent up to now is 81.1 secs Computing kpt #: 218 total cpu time spent up to now is 81.5 secs Computing kpt #: 219 total cpu time spent up to now is 81.8 secs Computing kpt #: 220 total cpu time spent up to now is 82.1 secs Computing kpt #: 221 total cpu time spent up to now is 82.5 secs Computing kpt #: 222 total cpu time spent up to now is 82.9 secs Computing kpt #: 223 total cpu time spent up to now is 83.3 secs Computing kpt #: 224 total cpu time spent up to now is 83.6 secs Computing kpt #: 225 total cpu time spent up to now is 83.9 secs Computing kpt #: 226 total cpu time spent up to now is 84.3 secs Computing kpt #: 227 total cpu time spent up to now is 84.7 secs Computing kpt #: 228 total cpu time spent up to now is 85.1 secs Computing kpt #: 229 total cpu time spent up to now is 85.5 secs Computing kpt #: 230 total cpu time spent up to now is 85.8 secs Computing kpt #: 231 total cpu time spent up to now is 86.2 secs Computing kpt #: 232 total cpu time spent up to now is 86.5 secs Computing kpt #: 233 total cpu time spent up to now is 86.9 secs Computing kpt #: 234 total cpu time spent up to now is 87.2 secs Computing kpt #: 235 total cpu time spent up to now is 87.6 secs Computing kpt #: 236 total cpu time spent up to now is 87.9 secs Computing kpt #: 237 total cpu time spent up to now is 88.3 secs Computing kpt #: 238 total cpu time spent up to now is 88.7 secs Computing kpt #: 239 total cpu time spent up to now is 89.1 secs Computing kpt #: 240 total cpu time spent up to now is 89.4 secs Computing kpt #: 241 total cpu time spent up to now is 89.7 secs Computing kpt #: 242 total cpu time spent up to now is 90.1 secs Computing kpt #: 243 total cpu time spent up to now is 90.5 secs Computing kpt #: 244 total cpu time spent up to now is 90.8 secs Computing kpt #: 245 total cpu time spent up to now is 91.2 secs Computing kpt #: 246 total cpu time spent up to now is 91.6 secs Computing kpt #: 247 total cpu time spent up to now is 91.9 secs Computing kpt #: 248 total cpu time spent up to now is 92.3 secs Computing kpt #: 249 total cpu time spent up to now is 92.7 secs Computing kpt #: 250 total cpu time spent up to now is 93.1 secs Computing kpt #: 251 total cpu time spent up to now is 93.4 secs Computing kpt #: 252 total cpu time spent up to now is 93.7 secs Computing kpt #: 253 total cpu time spent up to now is 94.2 secs Computing kpt #: 254 total cpu time spent up to now is 94.6 secs Computing kpt #: 255 total cpu time spent up to now is 94.9 secs Computing kpt #: 256 total cpu time spent up to now is 95.3 secs Computing kpt #: 257 total cpu time spent up to now is 95.6 secs Computing kpt #: 258 total cpu time spent up to now is 96.0 secs Computing kpt #: 259 total cpu time spent up to now is 96.3 secs Computing kpt #: 260 total cpu time spent up to now is 96.7 secs Computing kpt #: 261 total cpu time spent up to now is 97.1 secs Computing kpt #: 262 total cpu time spent up to now is 97.4 secs Computing kpt #: 263 total cpu time spent up to now is 97.8 secs Computing kpt #: 264 total cpu time spent up to now is 98.1 secs Computing kpt #: 265 total cpu time spent up to now is 98.5 secs Computing kpt #: 266 total cpu time spent up to now is 98.9 secs Computing kpt #: 267 total cpu time spent up to now is 99.3 secs Computing kpt #: 268 total cpu time spent up to now is 99.8 secs Computing kpt #: 269 total cpu time spent up to now is 100.3 secs Computing kpt #: 270 total cpu time spent up to now is 100.7 secs Computing kpt #: 271 total cpu time spent up to now is 101.0 secs Computing kpt #: 272 total cpu time spent up to now is 101.4 secs Computing kpt #: 273 total cpu time spent up to now is 101.7 secs Computing kpt #: 274 total cpu time spent up to now is 102.1 secs Computing kpt #: 275 total cpu time spent up to now is 102.4 secs Computing kpt #: 276 total cpu time spent up to now is 102.7 secs Computing kpt #: 277 total cpu time spent up to now is 103.1 secs Computing kpt #: 278 total cpu time spent up to now is 103.5 secs Computing kpt #: 279 total cpu time spent up to now is 103.8 secs Computing kpt #: 280 total cpu time spent up to now is 104.2 secs Computing kpt #: 281 total cpu time spent up to now is 104.5 secs Computing kpt #: 282 total cpu time spent up to now is 104.9 secs Computing kpt #: 283 total cpu time spent up to now is 105.3 secs Computing kpt #: 284 total cpu time spent up to now is 105.6 secs Computing kpt #: 285 total cpu time spent up to now is 105.9 secs Computing kpt #: 286 total cpu time spent up to now is 106.3 secs Computing kpt #: 287 total cpu time spent up to now is 106.7 secs Computing kpt #: 288 total cpu time spent up to now is 107.0 secs Computing kpt #: 289 total cpu time spent up to now is 107.4 secs Computing kpt #: 290 total cpu time spent up to now is 107.7 secs Computing kpt #: 291 total cpu time spent up to now is 108.1 secs Computing kpt #: 292 total cpu time spent up to now is 108.5 secs Computing kpt #: 293 total cpu time spent up to now is 108.8 secs Computing kpt #: 294 total cpu time spent up to now is 109.2 secs Computing kpt #: 295 total cpu time spent up to now is 109.5 secs Computing kpt #: 296 total cpu time spent up to now is 109.9 secs Computing kpt #: 297 total cpu time spent up to now is 110.3 secs Computing kpt #: 298 total cpu time spent up to now is 110.6 secs Computing kpt #: 299 total cpu time spent up to now is 110.9 secs Computing kpt #: 300 total cpu time spent up to now is 111.3 secs Computing kpt #: 301 total cpu time spent up to now is 111.6 secs Computing kpt #: 302 total cpu time spent up to now is 112.0 secs Computing kpt #: 303 total cpu time spent up to now is 112.3 secs Computing kpt #: 304 total cpu time spent up to now is 112.7 secs Computing kpt #: 305 total cpu time spent up to now is 113.0 secs Computing kpt #: 306 total cpu time spent up to now is 113.3 secs Computing kpt #: 307 total cpu time spent up to now is 113.7 secs Computing kpt #: 308 total cpu time spent up to now is 114.1 secs Computing kpt #: 309 total cpu time spent up to now is 114.5 secs Computing kpt #: 310 total cpu time spent up to now is 114.8 secs Computing kpt #: 311 total cpu time spent up to now is 115.2 secs Computing kpt #: 312 total cpu time spent up to now is 115.5 secs Computing kpt #: 313 total cpu time spent up to now is 116.0 secs Computing kpt #: 314 total cpu time spent up to now is 116.3 secs Computing kpt #: 315 total cpu time spent up to now is 116.7 secs Computing kpt #: 316 total cpu time spent up to now is 117.1 secs Computing kpt #: 317 total cpu time spent up to now is 117.4 secs Computing kpt #: 318 total cpu time spent up to now is 117.7 secs Computing kpt #: 319 total cpu time spent up to now is 118.1 secs Computing kpt #: 320 total cpu time spent up to now is 118.4 secs Computing kpt #: 321 total cpu time spent up to now is 118.7 secs Computing kpt #: 322 total cpu time spent up to now is 119.1 secs Computing kpt #: 323 total cpu time spent up to now is 119.5 secs Computing kpt #: 324 total cpu time spent up to now is 119.9 secs Computing kpt #: 325 total cpu time spent up to now is 120.3 secs ethr = 3.13E-08, avg # of iterations = 17.2 total cpu time spent up to now is 120.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2735 PWs) bands (ev): -48.4661 -48.4661 -27.2525 -27.2525 -26.7524 -26.7524 -26.7016 -26.7016 -18.4342 -18.4342 -17.2884 -17.2884 -17.2876 -17.2876 -0.7924 -0.7924 -0.2462 -0.2462 -0.2240 -0.2240 0.3633 0.3633 0.3665 0.3665 0.9843 0.9843 1.9666 1.9666 1.9927 1.9927 2.2159 2.2159 4.4729 4.4729 4.5717 4.5717 4.5782 4.5782 5.1215 5.1215 k = 0.0125-0.0001-0.0001 ( 2727 PWs) bands (ev): -48.4661 -48.4661 -27.2525 -27.2524 -26.7524 -26.7523 -26.7017 -26.7015 -18.4340 -18.4340 -17.2933 -17.2924 -17.2838 -17.2830 -0.7927 -0.7923 -0.2507 -0.2412 -0.2284 -0.2189 0.3535 0.3565 0.3729 0.3760 0.9845 0.9851 1.9576 1.9745 1.9839 2.0004 2.2154 2.2157 4.4728 4.4731 4.5711 4.5716 4.5776 4.5783 5.1162 5.1271 k = 0.0250-0.0002-0.0002 ( 2723 PWs) bands (ev): -48.4661 -48.4661 -27.2526 -27.2523 -26.7525 -26.7522 -26.7019 -26.7013 -18.4332 -18.4332 -17.2983 -17.2974 -17.2795 -17.2787 -0.7933 -0.7925 -0.2545 -0.2356 -0.2322 -0.2134 0.3432 0.3462 0.3820 0.3851 0.9855 0.9868 1.9475 1.9738 1.9815 2.0070 2.2140 2.2146 4.4727 4.4732 4.5700 4.5709 4.5766 4.5778 5.1116 5.1232 k = 0.0375-0.0003-0.0003 ( 2719 PWs) bands (ev): -48.4661 -48.4661 -27.2527 -27.2522 -26.7526 -26.7522 -26.7020 -26.7012 -18.4320 -18.4320 -17.3036 -17.3027 -17.2753 -17.2745 -0.7941 -0.7929 -0.2577 -0.2354 -0.2295 -0.2075 0.3327 0.3356 0.3906 0.3936 0.9875 0.9894 1.9362 1.9625 1.9875 2.0126 2.2119 2.2128 4.4725 4.4732 4.5683 4.5697 4.5751 4.5767 5.1075 5.1187 k = 0.0500-0.0004-0.0004 ( 2717 PWs) bands (ev): -48.4661 -48.4661 -27.2529 -27.2522 -26.7528 -26.7521 -26.7022 -26.7012 -18.4304 -18.4304 -17.3092 -17.3083 -17.2714 -17.2707 -0.7952 -0.7936 -0.2602 -0.2380 -0.2231 -0.2011 0.3220 0.3248 0.3986 0.4015 0.9903 0.9929 1.9238 1.9500 1.9926 2.0173 2.2090 2.2102 4.4723 4.4732 4.5661 4.5678 4.5732 4.5751 5.1040 5.1149 k = 0.0625-0.0005-0.0005 ( 2713 PWs) bands (ev): -48.4661 -48.4661 -27.2530 -27.2522 -26.7529 -26.7521 -26.7023 -26.7011 -18.4282 -18.4282 -17.3150 -17.3141 -17.2677 -17.2670 -0.7964 -0.7945 -0.2620 -0.2399 -0.2162 -0.1944 0.3111 0.3137 0.4060 0.4087 0.9941 0.9973 1.9101 1.9361 1.9969 2.0212 2.2053 2.2069 4.4720 4.4731 4.5632 4.5654 4.5710 4.5730 5.1012 5.1117 k = 0.0750-0.0006-0.0006 ( 2711 PWs) bands (ev): -48.4661 -48.4661 -27.2532 -27.2522 -26.7531 -26.7522 -26.7026 -26.7011 -18.4256 -18.4256 -17.3211 -17.3202 -17.2642 -17.2635 -0.7979 -0.7957 -0.2631 -0.2410 -0.2091 -0.1874 0.3001 0.3024 0.4127 0.4153 0.9988 1.0026 1.8954 1.9210 2.0005 2.0243 2.2010 2.2030 4.4716 4.4728 4.5599 4.5625 4.5685 4.5704 5.0991 5.1091 k = 0.0875-0.0006-0.0006 ( 2709 PWs) bands (ev): -48.4661 -48.4661 -27.2533 -27.2522 -26.7533 -26.7522 -26.7028 -26.7011 -18.4225 -18.4225 -17.3274 -17.3265 -17.2609 -17.2602 -0.7995 -0.7970 -0.2635 -0.2415 -0.2017 -0.1801 0.2889 0.2910 0.4188 0.4212 1.0043 1.0087 1.8794 1.9048 2.0035 2.0267 2.1961 2.1985 4.4711 4.4723 4.5559 4.5592 4.5660 4.5676 5.0976 5.1072 k = 0.1000-0.0007-0.0007 ( 2705 PWs) bands (ev): -48.4661 -48.4661 -27.2535 -27.2522 -26.7535 -26.7523 -26.7030 -26.7010 -18.4190 -18.4190 -17.3340 -17.3331 -17.2578 -17.2571 -0.8012 -0.7984 -0.2632 -0.2413 -0.1941 -0.1726 0.2776 0.2795 0.4241 0.4264 1.0107 1.0157 1.8625 1.8873 2.0059 2.0285 2.1906 2.1935 4.4705 4.4716 4.5513 4.5553 4.5633 4.5647 5.0967 5.1060 k = 0.1125-0.0008-0.0008 ( 2709 PWs) bands (ev): -48.4660 -48.4660 -27.2537 -27.2523 -26.7537 -26.7524 -26.7032 -26.7011 -18.4151 -18.4151 -17.3409 -17.3399 -17.2548 -17.2542 -0.8030 -0.7999 -0.2621 -0.2405 -0.1864 -0.1651 0.2661 0.2678 0.4287 0.4309 1.0180 1.0235 1.8445 1.8689 2.0077 2.0298 2.1846 2.1880 4.4696 4.4706 4.5462 4.5509 4.5606 4.5620 5.0964 5.1053 k = 0.1250-0.0009-0.0009 ( 2705 PWs) bands (ev): -48.4660 -48.4660 -27.2539 -27.2524 -26.7539 -26.7525 -26.7034 -26.7011 -18.4107 -18.4107 -17.3480 -17.3470 -17.2520 -17.2514 -0.8049 -0.8015 -0.2604 -0.2390 -0.1785 -0.1573 0.2544 0.2560 0.4327 0.4347 1.0260 1.0320 1.8257 1.8495 2.0090 2.0306 2.1782 2.1821 4.4685 4.4692 4.5405 4.5460 4.5579 4.5595 5.0966 5.1052 k = 0.1375-0.0010-0.0010 ( 2705 PWs) bands (ev): -48.4660 -48.4660 -27.2541 -27.2525 -26.7542 -26.7526 -26.7036 -26.7012 -18.4060 -18.4059 -17.3553 -17.3543 -17.2494 -17.2489 -0.8067 -0.8032 -0.2581 -0.2370 -0.1705 -0.1496 0.2426 0.2441 0.4360 0.4379 1.0348 1.0412 1.8061 1.8294 2.0100 2.0310 2.1714 2.1758 4.4671 4.4674 4.5344 4.5406 4.5554 4.5575 5.0973 5.1056 k = 0.1500-0.0011-0.0011 ( 2707 PWs) bands (ev): -48.4660 -48.4660 -27.2544 -27.2526 -26.7544 -26.7528 -26.7038 -26.7012 -18.4008 -18.4008 -17.3628 -17.3619 -17.2469 -17.2464 -0.8085 -0.8048 -0.2552 -0.2344 -0.1624 -0.1417 0.2304 0.2321 0.4387 0.4406 1.0442 1.0511 1.7859 1.8085 2.0105 2.0310 2.1643 2.1693 4.4653 4.4655 4.5279 4.5348 4.5532 4.5558 5.0983 5.1064 k = 0.1625-0.0012-0.0012 ( 2705 PWs) bands (ev): -48.4659 -48.4659 -27.2546 -27.2527 -26.7547 -26.7529 -26.7041 -26.7013 -18.3953 -18.3953 -17.3706 -17.3696 -17.2446 -17.2441 -0.8102 -0.8063 -0.2518 -0.2314 -0.1542 -0.1339 0.2180 0.2199 0.4408 0.4429 1.0542 1.0615 1.7652 1.7872 2.0106 2.0306 2.1570 2.1625 4.4627 4.4636 4.5212 4.5287 4.5515 4.5545 5.0996 5.1076 k = 0.1750-0.0013-0.0013 ( 2705 PWs) bands (ev): -48.4659 -48.4659 -27.2548 -27.2528 -26.7549 -26.7531 -26.7043 -26.7014 -18.3895 -18.3895 -17.3785 -17.3776 -17.2424 -17.2420 -0.8118 -0.8078 -0.2479 -0.2280 -0.1459 -0.1259 0.2053 0.2075 0.4426 0.4448 1.0648 1.0725 1.7441 1.7654 2.0105 2.0300 2.1494 2.1555 4.4597 4.4614 4.5141 4.5225 4.5502 4.5537 5.1010 5.1089 k = 0.1875-0.0014-0.0014 ( 2707 PWs) bands (ev): -48.4659 -48.4659 -27.2550 -27.2530 -26.7552 -26.7533 -26.7045 -26.7015 -18.3833 -18.3833 -17.3866 -17.3857 -17.2404 -17.2399 -0.8132 -0.8090 -0.2438 -0.2244 -0.1376 -0.1180 0.1922 0.1947 0.4440 0.4464 1.0758 1.0838 1.7228 1.7434 2.0100 2.0291 2.1417 2.1484 4.4561 4.4588 4.5070 4.5162 4.5494 4.5535 5.1026 5.1105 k = 0.2000-0.0015-0.0015 ( 2702 PWs) bands (ev): -48.4658 -48.4658 -27.2553 -27.2532 -26.7555 -26.7535 -26.7047 -26.7017 -18.3769 -18.3769 -17.3949 -17.3940 -17.2384 -17.2380 -0.8143 -0.8101 -0.2393 -0.2205 -0.1291 -0.1100 0.1787 0.1817 0.4451 0.4478 1.0872 1.0954 1.7014 1.7212 2.0093 2.0280 2.1339 2.1411 4.4522 4.4560 4.4997 4.5099 4.5492 4.5539 5.1040 5.1120 k = 0.2125-0.0016-0.0016 ( 2700 PWs) bands (ev): -48.4658 -48.4658 -27.2555 -27.2533 -26.7557 -26.7538 -26.7048 -26.7018 -18.3702 -18.3702 -17.4034 -17.4025 -17.2366 -17.2362 -0.8152 -0.8109 -0.2347 -0.2166 -0.1205 -0.1019 0.1649 0.1683 0.4462 0.4490 1.0989 1.1073 1.6799 1.6990 2.0084 2.0267 2.1261 2.1338 4.4478 4.4528 4.4925 4.5036 4.5496 4.5550 5.1054 5.1134 k = 0.2250-0.0017-0.0017 ( 2702 PWs) bands (ev): -48.4658 -48.4658 -27.2557 -27.2535 -26.7560 -26.7540 -26.7050 -26.7019 -18.3633 -18.3633 -17.4119 -17.4111 -17.2349 -17.2346 -0.8158 -0.8115 -0.2301 -0.2127 -0.1118 -0.0938 0.1507 0.1545 0.4471 0.4502 1.1107 1.1193 1.6586 1.6770 2.0073 2.0252 2.1183 2.1265 4.4430 4.4493 4.4853 4.4974 4.5507 4.5567 5.1064 5.1147 k = 0.2375-0.0018-0.0017 ( 2706 PWs) bands (ev): -48.4657 -48.4657 -27.2560 -27.2538 -26.7563 -26.7543 -26.7052 -26.7021 -18.3562 -18.3561 -17.4206 -17.4197 -17.2333 -17.2330 -0.8161 -0.8117 -0.2254 -0.2088 -0.1029 -0.0856 0.1361 0.1402 0.4481 0.4515 1.1226 1.1314 1.6375 1.6551 2.0060 2.0236 2.1105 2.1193 4.4378 4.4453 4.4784 4.4914 4.5526 4.5592 5.1071 5.1157 k = 0.2500-0.0019-0.0018 ( 2706 PWs) bands (ev): -48.4657 -48.4657 -27.2562 -27.2540 -26.7566 -26.7546 -26.7054 -26.7023 -18.3489 -18.3488 -17.4293 -17.4284 -17.2318 -17.2315 -0.8160 -0.8117 -0.2209 -0.2052 -0.0938 -0.0773 0.1212 0.1257 0.4492 0.4527 1.1345 1.1435 1.6167 1.6336 2.0047 2.0219 2.1028 2.1120 4.4323 4.4410 4.4717 4.4855 4.5552 4.5625 5.1073 5.1162 k = 0.2625-0.0019-0.0019 ( 2706 PWs) bands (ev): -48.4657 -48.4657 -27.2564 -27.2542 -26.7569 -26.7549 -26.7055 -26.7024 -18.3415 -18.3414 -17.4380 -17.4372 -17.2305 -17.2301 -0.8155 -0.8112 -0.2166 -0.2018 -0.0846 -0.0689 0.1060 0.1108 0.4503 0.4541 1.1464 1.1555 1.5962 1.6124 2.0032 2.0200 2.0952 2.1049 4.4267 4.4362 4.4654 4.4798 4.5586 4.5665 5.1070 5.1162 k = 0.2750-0.0020-0.0020 ( 2708 PWs) bands (ev): -48.4656 -48.4656 -27.2566 -27.2544 -26.7572 -26.7552 -26.7056 -26.7026 -18.3340 -18.3340 -17.4467 -17.4459 -17.2292 -17.2288 -0.8147 -0.8104 -0.2126 -0.1987 -0.0751 -0.0604 0.0905 0.0957 0.4516 0.4556 1.1582 1.1673 1.5763 1.5917 2.0016 2.0182 2.0878 2.0979 4.4209 4.4311 4.4595 4.4742 4.5628 4.5712 5.1060 5.1157 k = 0.2875-0.0021-0.0021 ( 2714 PWs) bands (ev): -48.4656 -48.4656 -27.2568 -27.2547 -26.7575 -26.7555 -26.7058 -26.7028 -18.3265 -18.3264 -17.4554 -17.4546 -17.2280 -17.2277 -0.8135 -0.8093 -0.2090 -0.1960 -0.0656 -0.0519 0.0749 0.0804 0.4531 0.4571 1.1697 1.1789 1.5569 1.5716 2.0001 2.0163 2.0807 2.0911 4.4150 4.4256 4.4540 4.4687 4.5678 4.5767 5.1044 5.1144 k = 0.3000-0.0022-0.0022 ( 2716 PWs) bands (ev): -48.4656 -48.4656 -27.2570 -27.2549 -26.7577 -26.7558 -26.7059 -26.7030 -18.3189 -18.3189 -17.4640 -17.4633 -17.2268 -17.2265 -0.8120 -0.8078 -0.2057 -0.1937 -0.0560 -0.0433 0.0593 0.0652 0.4547 0.4588 1.1810 1.1903 1.5380 1.5521 1.9985 2.0143 2.0738 2.0845 4.4091 4.4198 4.4489 4.4634 4.5736 4.5829 5.1021 5.1125 k = 0.3125-0.0023-0.0023 ( 2717 PWs) bands (ev): -48.4655 -48.4655 -27.2572 -27.2552 -26.7580 -26.7561 -26.7059 -26.7032 -18.3115 -18.3114 -17.4724 -17.4717 -17.2258 -17.2255 -0.8100 -0.8059 -0.2029 -0.1919 -0.0464 -0.0350 0.0437 0.0502 0.4563 0.4605 1.1921 1.2013 1.5198 1.5332 1.9969 2.0124 2.0671 2.0781 4.4033 4.4139 4.4441 4.4583 4.5801 4.5897 5.0991 5.1098 k = 0.3250-0.0024-0.0024 ( 2715 PWs) bands (ev): -48.4655 -48.4655 -27.2574 -27.2554 -26.7582 -26.7564 -26.7060 -26.7033 -18.3041 -18.3041 -17.4807 -17.4800 -17.2248 -17.2246 -0.8077 -0.8038 -0.2006 -0.1904 -0.0371 -0.0270 0.0284 0.0360 0.4581 0.4623 1.2028 1.2120 1.5023 1.5150 1.9954 2.0105 2.0609 2.0720 4.3977 4.4080 4.4397 4.4533 4.5872 4.5972 5.0954 5.1063 k = 0.3375-0.0025-0.0025 ( 2711 PWs) bands (ev): -48.4655 -48.4655 -27.2575 -27.2556 -26.7584 -26.7567 -26.7060 -26.7035 -18.2969 -18.2969 -17.4887 -17.4881 -17.2239 -17.2237 -0.8051 -0.8013 -0.1987 -0.1894 -0.0287 -0.0198 0.0136 0.0236 0.4599 0.4641 1.2132 1.2224 1.4854 1.4976 1.9940 2.0087 2.0549 2.0662 4.3922 4.4021 4.4356 4.4485 4.5950 4.6052 5.0911 5.1021 k = 0.3500-0.0026-0.0026 ( 2707 PWs) bands (ev): -48.4654 -48.4654 -27.2576 -27.2558 -26.7586 -26.7570 -26.7060 -26.7036 -18.2899 -18.2899 -17.4964 -17.4958 -17.2231 -17.2229 -0.8022 -0.7985 -0.1974 -0.1889 -0.0239 -0.0132 -0.0005 0.0153 0.4618 0.4659 1.2232 1.2324 1.4693 1.4809 1.9927 2.0069 2.0494 2.0606 4.3870 4.3964 4.4318 4.4439 4.6033 4.6136 5.0861 5.0973 k = 0.3625-0.0027-0.0027 ( 2706 PWs) bands (ev): -48.4654 -48.4654 -27.2577 -27.2561 -26.7588 -26.7573 -26.7061 -26.7038 -18.2832 -18.2831 -17.5038 -17.5033 -17.2224 -17.2222 -0.7991 -0.7956 -0.1967 -0.1889 -0.0269 -0.0152 -0.0044 0.0140 0.4637 0.4677 1.2329 1.2420 1.4538 1.4650 1.9915 2.0052 2.0443 2.0554 4.3821 4.3910 4.4282 4.4395 4.6120 4.6223 5.0807 5.0918 k = 0.3750-0.0028-0.0028 ( 2706 PWs) bands (ev): -48.4654 -48.4654 -27.2578 -27.2563 -26.7590 -26.7576 -26.7061 -26.7040 -18.2768 -18.2768 -17.5108 -17.5103 -17.2217 -17.2215 -0.7958 -0.7925 -0.1964 -0.1894 -0.0356 -0.0278 0.0037 0.0179 0.4655 0.4693 1.2422 1.2513 1.4391 1.4498 1.9904 2.0036 2.0396 2.0505 4.3776 4.3857 4.4250 4.4353 4.6210 4.6311 5.0748 5.0858 k = 0.3875-0.0029-0.0029 ( 2708 PWs) bands (ev): -48.4654 -48.4654 -27.2579 -27.2565 -26.7592 -26.7579 -26.7061 -26.7042 -18.2708 -18.2707 -17.5174 -17.5169 -17.2211 -17.2209 -0.7925 -0.7894 -0.1967 -0.1904 -0.0457 -0.0398 0.0119 0.0237 0.4672 0.4709 1.2512 1.2603 1.4251 1.4355 1.9895 2.0020 2.0354 2.0459 4.3734 4.3809 4.4220 4.4314 4.6302 4.6400 5.0687 5.0794 k = 0.4000-0.0030-0.0029 ( 2707 PWs) bands (ev): -48.4653 -48.4653 -27.2580 -27.2567 -26.7593 -26.7581 -26.7060 -26.7043 -18.2652 -18.2652 -17.5234 -17.5230 -17.2205 -17.2204 -0.7891 -0.7863 -0.1975 -0.1918 -0.0557 -0.0508 0.0199 0.0299 0.4688 0.4722 1.2600 1.2690 1.4119 1.4219 1.9888 2.0004 2.0317 2.0417 4.3696 4.3764 4.4194 4.4278 4.6393 4.6488 5.0626 5.0727 k = 0.4125-0.0031-0.0030 ( 2707 PWs) bands (ev): -48.4653 -48.4653 -27.2581 -27.2569 -26.7594 -26.7584 -26.7060 -26.7045 -18.2601 -18.2601 -17.5289 -17.5286 -17.2201 -17.2199 -0.7858 -0.7833 -0.1986 -0.1936 -0.0647 -0.0606 0.0273 0.0358 0.4703 0.4734 1.2684 1.2774 1.3993 1.4091 1.9883 1.9989 2.0285 2.0379 4.3663 4.3723 4.4170 4.4245 4.6483 4.6571 5.0565 5.0660 k = 0.4250-0.0032-0.0031 ( 2708 PWs) bands (ev): -48.4653 -48.4653 -27.2581 -27.2571 -26.7595 -26.7586 -26.7059 -26.7046 -18.2556 -18.2556 -17.5338 -17.5335 -17.2196 -17.2195 -0.7827 -0.7804 -0.2000 -0.1957 -0.0726 -0.0691 0.0340 0.0412 0.4716 0.4744 1.2767 1.2856 1.3874 1.3970 1.9879 1.9975 2.0259 2.0344 4.3634 4.3686 4.4150 4.4214 4.6568 4.6649 5.0507 5.0594 k = 0.4375-0.0032-0.0032 ( 2714 PWs) bands (ev): -48.4653 -48.4653 -27.2581 -27.2573 -26.7596 -26.7588 -26.7059 -26.7048 -18.2517 -18.2517 -17.5380 -17.5378 -17.2193 -17.2192 -0.7798 -0.7779 -0.2016 -0.1979 -0.0792 -0.0763 0.0400 0.0460 0.4728 0.4753 1.2848 1.2937 1.3762 1.3855 1.9878 1.9960 2.0239 2.0313 4.3610 4.3654 4.4134 4.4188 4.6648 4.6719 5.0454 5.0531 k = 0.4500-0.0033-0.0033 ( 2708 PWs) bands (ev): -48.4653 -48.4653 -27.2581 -27.2574 -26.7596 -26.7590 -26.7058 -26.7049 -18.2484 -18.2484 -17.5415 -17.5413 -17.2190 -17.2189 -0.7772 -0.7757 -0.2031 -0.2002 -0.0845 -0.0821 0.0451 0.0499 0.4739 0.4759 1.2928 1.3016 1.3657 1.3748 1.9878 1.9947 2.0224 2.0286 4.3591 4.3626 4.4121 4.4165 4.6719 4.6779 5.0409 5.0473 k = 0.4625-0.0034-0.0034 ( 2710 PWs) bands (ev): -48.4653 -48.4653 -27.2581 -27.2576 -26.7596 -26.7592 -26.7058 -26.7051 -18.2458 -18.2458 -17.5443 -17.5441 -17.2188 -17.2187 -0.7751 -0.7739 -0.2045 -0.2023 -0.0884 -0.0866 0.0493 0.0529 0.4748 0.4763 1.3007 1.3094 1.3559 1.3647 1.9881 1.9934 2.0215 2.0263 4.3577 4.3604 4.4113 4.4145 4.6779 4.6826 5.0373 5.0423 k = 0.4750-0.0035-0.0035 ( 2713 PWs) bands (ev): -48.4653 -48.4653 -27.2581 -27.2577 -26.7596 -26.7593 -26.7057 -26.7052 -18.2439 -18.2439 -17.5463 -17.5462 -17.2186 -17.2186 -0.7735 -0.7727 -0.2055 -0.2040 -0.0911 -0.0899 0.0525 0.0549 0.4755 0.4765 1.3086 1.3169 1.3469 1.3553 1.9886 1.9921 2.0211 2.0244 4.3568 4.3586 4.4108 4.4130 4.6826 4.6859 5.0349 5.0383 k = 0.4875-0.0036-0.0036 ( 2713 PWs) bands (ev): -48.4653 -48.4653 -27.2580 -27.2578 -26.7596 -26.7594 -26.7056 -26.7053 -18.2428 -18.2428 -17.5475 -17.5474 -17.2185 -17.2185 -0.7724 -0.7720 -0.2061 -0.2053 -0.0925 -0.0920 0.0547 0.0559 0.4760 0.4765 1.3162 1.3229 1.3400 1.3467 1.9892 1.9910 2.0212 2.0229 4.3565 4.3574 4.4107 4.4118 4.6859 4.6876 5.0337 5.0354 k = 0.5000-0.0037-0.0037 ( 2714 PWs) bands (ev): -48.4653 -48.4653 -27.2579 -27.2579 -26.7595 -26.7595 -26.7055 -26.7055 -18.2424 -18.2424 -17.5479 -17.5479 -17.2185 -17.2185 -0.7719 -0.7719 -0.2060 -0.2060 -0.0928 -0.0928 0.0558 0.0558 0.4764 0.4764 1.3226 1.3226 1.3400 1.3400 1.9900 1.9900 2.0218 2.0218 4.3567 4.3567 4.4111 4.4111 4.6876 4.6876 5.0339 5.0339 k = 0.5000-0.0037-0.0037 ( 2714 PWs) bands (ev): -48.4653 -48.4653 -27.2579 -27.2579 -26.7595 -26.7595 -26.7055 -26.7055 -18.2424 -18.2424 -17.5479 -17.5479 -17.2185 -17.2185 -0.7719 -0.7719 -0.2060 -0.2060 -0.0928 -0.0928 0.0558 0.0558 0.4764 0.4764 1.3226 1.3226 1.3400 1.3400 1.9900 1.9900 2.0218 2.0218 4.3567 4.3567 4.4111 4.4111 4.6876 4.6876 5.0339 5.0339 k = 0.5000 0.0052-0.0127 ( 2722 PWs) bands (ev): -48.4653 -48.4653 -27.2580 -27.2579 -26.7596 -26.7594 -26.7055 -26.7055 -18.2423 -18.2423 -17.5479 -17.5479 -17.2186 -17.2186 -0.7721 -0.7719 -0.2119 -0.2102 -0.0899 -0.0892 0.0554 0.0558 0.4771 0.4786 1.3226 1.3228 1.3398 1.3404 1.9902 1.9905 2.0217 2.0227 4.3569 4.3570 4.4107 4.4114 4.6872 4.6882 5.0328 5.0331 k = 0.5000 0.0142-0.0217 ( 2720 PWs) bands (ev): -48.4653 -48.4653 -27.2581 -27.2578 -26.7597 -26.7594 -26.7055 -26.7055 -18.2419 -18.2418 -17.5478 -17.5478 -17.2191 -17.2191 -0.7724 -0.7720 -0.2260 -0.2230 -0.0818 -0.0807 0.0548 0.0555 0.4810 0.4838 1.3230 1.3234 1.3397 1.3409 1.9909 1.9916 2.0224 2.0244 4.3578 4.3579 4.4103 4.4117 4.6871 4.6890 5.0301 5.0306 k = 0.5000 0.0232-0.0308 ( 2716 PWs) bands (ev): -48.4653 -48.4653 -27.2582 -27.2578 -26.7599 -26.7593 -26.7056 -26.7055 -18.2412 -18.2411 -17.5477 -17.5477 -17.2199 -17.2198 -0.7729 -0.7722 -0.2452 -0.2414 -0.0716 -0.0705 0.0538 0.0549 0.4879 0.4921 1.3238 1.3242 1.3398 1.3416 1.9922 1.9933 2.0239 2.0269 4.3592 4.3594 4.4098 4.4120 4.6873 4.6902 5.0256 5.0264 k = 0.5000 0.0321-0.0398 ( 2716 PWs) bands (ev): -48.4652 -48.4652 -27.2583 -27.2578 -26.7600 -26.7592 -26.7057 -26.7056 -18.2402 -18.2401 -17.5475 -17.5475 -17.2209 -17.2208 -0.7736 -0.7726 -0.2674 -0.2630 -0.0616 -0.0608 0.0525 0.0539 0.4979 0.5034 1.3248 1.3255 1.3401 1.3424 1.9941 1.9955 2.0261 2.0301 4.3612 4.3615 4.4094 4.4122 4.6877 4.6915 5.0194 5.0206 k = 0.5000 0.0411-0.0488 ( 2714 PWs) bands (ev): -48.4652 -48.4652 -27.2585 -27.2577 -26.7601 -26.7592 -26.7058 -26.7056 -18.2389 -18.2388 -17.5473 -17.5473 -17.2222 -17.2221 -0.7743 -0.7731 -0.2913 -0.2864 -0.0531 -0.0527 0.0508 0.0526 0.5109 0.5177 1.3260 1.3270 1.3406 1.3434 1.9965 1.9983 2.0291 2.0340 4.3637 4.3641 4.4090 4.4125 4.6884 4.6930 5.0117 5.0132 k = 0.5000 0.0500-0.0578 ( 2714 PWs) bands (ev): -48.4652 -48.4652 -27.2586 -27.2578 -26.7603 -26.7592 -26.7059 -26.7057 -18.2373 -18.2373 -17.5471 -17.5471 -17.2239 -17.2237 -0.7752 -0.7738 -0.3160 -0.3109 -0.0470 -0.0469 0.0487 0.0509 0.5269 0.5348 1.3276 1.3288 1.3414 1.3445 1.9994 2.0016 2.0328 2.0386 4.3667 4.3672 4.4086 4.4128 4.6892 4.6947 5.0027 5.0044 k = 0.5000 0.0590-0.0669 ( 2712 PWs) bands (ev): -48.4652 -48.4652 -27.2588 -27.2578 -26.7605 -26.7592 -26.7060 -26.7058 -18.2355 -18.2354 -17.5468 -17.5468 -17.2258 -17.2257 -0.7762 -0.7746 -0.3411 -0.3358 -0.0438 -0.0436 0.0463 0.0487 0.5458 0.5547 1.3294 1.3310 1.3425 1.3459 2.0028 2.0054 2.0372 2.0437 4.3702 4.3707 4.4083 4.4132 4.6902 4.6966 4.9924 4.9944 k = 0.5000 0.0680-0.0759 ( 2714 PWs) bands (ev): -48.4652 -48.4652 -27.2589 -27.2578 -26.7606 -26.7592 -26.7062 -26.7060 -18.2334 -18.2333 -17.5465 -17.5465 -17.2281 -17.2279 -0.7773 -0.7755 -0.3663 -0.3607 -0.0435 -0.0430 0.0435 0.0461 0.5673 0.5771 1.3315 1.3335 1.3439 1.3475 2.0065 2.0095 2.0420 2.0493 4.3740 4.3746 4.4082 4.4137 4.6914 4.6986 4.9810 4.9834 k = 0.5000 0.0769-0.0849 ( 2712 PWs) bands (ev): -48.4652 -48.4652 -27.2591 -27.2579 -26.7608 -26.7592 -26.7063 -26.7061 -18.2310 -18.2308 -17.5461 -17.5461 -17.2306 -17.2304 -0.7785 -0.7764 -0.3911 -0.3854 -0.0458 -0.0452 0.0402 0.0431 0.5911 0.6018 1.3338 1.3362 1.3457 1.3493 2.0105 2.0140 2.0474 2.0553 4.3782 4.3788 4.4082 4.4143 4.6926 4.7006 4.9688 4.9715 k = 0.5000 0.0859-0.0939 ( 2710 PWs) bands (ev): -48.4651 -48.4651 -27.2593 -27.2579 -26.7610 -26.7593 -26.7065 -26.7063 -18.2282 -18.2281 -17.5457 -17.5457 -17.2334 -17.2332 -0.7797 -0.7775 -0.4154 -0.4096 -0.0507 -0.0501 0.0365 0.0396 0.6170 0.6284 1.3363 1.3393 1.3479 1.3515 2.0148 2.0187 2.0532 2.0617 4.3827 4.3833 4.4084 4.4152 4.6939 4.7026 4.9559 4.9589 k = 0.5000 0.0948-0.1030 ( 2706 PWs) bands (ev): -48.4651 -48.4651 -27.2595 -27.2580 -26.7612 -26.7593 -26.7067 -26.7065 -18.2253 -18.2251 -17.5453 -17.5453 -17.2366 -17.2363 -0.7810 -0.7786 -0.4391 -0.4332 -0.0581 -0.0576 0.0324 0.0355 0.6447 0.6566 1.3390 1.3427 1.3506 1.3539 2.0192 2.0236 2.0593 2.0684 4.3874 4.3879 4.4089 4.4164 4.6953 4.7047 4.9426 4.9460 k = 0.5000 0.1038-0.1120 ( 2706 PWs) bands (ev): -48.4651 -48.4651 -27.2597 -27.2581 -26.7614 -26.7594 -26.7069 -26.7066 -18.2220 -18.2218 -17.5449 -17.5449 -17.2400 -17.2397 -0.7822 -0.7797 -0.4619 -0.4560 -0.0677 -0.0673 0.0277 0.0310 0.6737 0.6862 1.3420 1.3463 1.3536 1.3567 2.0238 2.0286 2.0657 2.0752 4.3921 4.3926 4.4098 4.4180 4.6966 4.7066 4.9292 4.9329 k = 0.5000 0.1127-0.1210 ( 2706 PWs) bands (ev): -48.4650 -48.4650 -27.2599 -27.2582 -26.7617 -26.7595 -26.7071 -26.7069 -18.2184 -18.2183 -17.5444 -17.5444 -17.2437 -17.2434 -0.7835 -0.7809 -0.4837 -0.4778 -0.0794 -0.0791 0.0227 0.0261 0.7039 0.7169 1.3452 1.3501 1.3571 1.3598 2.0284 2.0337 2.0721 2.0821 4.3968 4.3972 4.4111 4.4200 4.6978 4.7086 4.9158 4.9198 k = 0.5000 0.1217-0.1300 ( 2706 PWs) bands (ev): -48.4650 -48.4650 -27.2601 -27.2583 -26.7619 -26.7596 -26.7073 -26.7071 -18.2146 -18.2144 -17.5439 -17.5439 -17.2477 -17.2474 -0.7847 -0.7820 -0.5046 -0.4986 -0.0929 -0.0928 0.0171 0.0206 0.7348 0.7483 1.3487 1.3542 1.3609 1.3633 2.0330 2.0387 2.0786 2.0889 4.4012 4.4017 4.4131 4.4225 4.6990 4.7103 4.9027 4.9071 k = 0.5000 0.1307-0.1390 ( 2714 PWs) bands (ev): -48.4650 -48.4650 -27.2604 -27.2585 -26.7621 -26.7597 -26.7076 -26.7073 -18.2105 -18.2103 -17.5434 -17.5434 -17.2521 -17.2517 -0.7860 -0.7831 -0.5242 -0.5182 -0.1082 -0.1082 0.0111 0.0147 0.7664 0.7802 1.3525 1.3585 1.3650 1.3671 2.0374 2.0435 2.0850 2.0957 4.4051 4.4059 4.4158 4.4255 4.7001 4.7120 4.8901 4.8949 k = 0.5000 0.1396-0.1481 ( 2710 PWs) bands (ev): -48.4649 -48.4649 -27.2606 -27.2586 -26.7624 -26.7598 -26.7078 -26.7076 -18.2060 -18.2059 -17.5429 -17.5429 -17.2567 -17.2562 -0.7871 -0.7842 -0.5427 -0.5367 -0.1251 -0.1248 0.0045 0.0082 0.7982 0.8124 1.3567 1.3629 1.3695 1.3714 2.0417 2.0482 2.0913 2.1022 4.4085 4.4098 4.4194 4.4291 4.7010 4.7134 4.8783 4.8834 k = 0.5000 0.1486-0.1571 ( 2714 PWs) bands (ev): -48.4649 -48.4649 -27.2609 -27.2588 -26.7626 -26.7600 -26.7081 -26.7078 -18.2013 -18.2012 -17.5423 -17.5423 -17.2616 -17.2611 -0.7881 -0.7851 -0.5599 -0.5538 -0.1432 -0.1428 -0.0025 0.0013 0.8301 0.8446 1.3612 1.3676 1.3743 1.3761 2.0458 2.0526 2.0974 2.1085 4.4115 4.4135 4.4235 4.4332 4.7017 4.7147 4.8674 4.8730 k = 0.5000 0.1575-0.1661 ( 2710 PWs) bands (ev): -48.4649 -48.4649 -27.2611 -27.2589 -26.7629 -26.7601 -26.7083 -26.7081 -18.1964 -18.1962 -17.5418 -17.5418 -17.2668 -17.2662 -0.7890 -0.7860 -0.5757 -0.5697 -0.1625 -0.1619 -0.0100 -0.0061 0.8619 0.8768 1.3661 1.3724 1.3794 1.3813 2.0495 2.0567 2.1031 2.1144 4.4145 4.4172 4.4280 4.4375 4.7023 4.7158 4.8577 4.8636 k = 0.5000 0.1665-0.1751 ( 2708 PWs) bands (ev): -48.4648 -48.4648 -27.2614 -27.2591 -26.7631 -26.7603 -26.7086 -26.7083 -18.1911 -18.1910 -17.5412 -17.5412 -17.2722 -17.2717 -0.7897 -0.7867 -0.5901 -0.5841 -0.1827 -0.1820 -0.0179 -0.0140 0.8935 0.9086 1.3713 1.3773 1.3847 1.3868 2.0529 2.0604 2.1083 2.1199 4.4175 4.4208 4.4326 4.4420 4.7026 4.7166 4.8492 4.8555 k = 0.5000 0.1755-0.1842 ( 2710 PWs) bands (ev): -48.4648 -48.4648 -27.2616 -27.2593 -26.7634 -26.7605 -26.7089 -26.7086 -18.1856 -18.1855 -17.5406 -17.5406 -17.2780 -17.2774 -0.7903 -0.7872 -0.6032 -0.5972 -0.2038 -0.2029 -0.0264 -0.0224 0.9245 0.9400 1.3768 1.3824 1.3903 1.3927 2.0558 2.0636 2.1131 2.1248 4.4208 4.4246 4.4372 4.4466 4.7028 4.7172 4.8422 4.8489 k = 0.5000 0.1844-0.1932 ( 2708 PWs) bands (ev): -48.4647 -48.4647 -27.2619 -27.2595 -26.7636 -26.7607 -26.7092 -26.7089 -18.1798 -18.1797 -17.5400 -17.5400 -17.2840 -17.2834 -0.7907 -0.7876 -0.6148 -0.6088 -0.2255 -0.2244 -0.0354 -0.0312 0.9550 0.9708 1.3826 1.3876 1.3961 1.3989 2.0583 2.0663 2.1174 2.1291 4.4243 4.4285 4.4418 4.4512 4.7027 4.7175 4.8366 4.8437 k = 0.5000 0.1934-0.2022 ( 2704 PWs) bands (ev): -48.4647 -48.4647 -27.2621 -27.2597 -26.7639 -26.7609 -26.7094 -26.7092 -18.1737 -18.1736 -17.5395 -17.5395 -17.2903 -17.2896 -0.7909 -0.7878 -0.6250 -0.6190 -0.2477 -0.2465 -0.0447 -0.0405 0.9846 1.0008 1.3886 1.3928 1.4022 1.4055 2.0603 2.0685 2.1210 2.1328 4.4281 4.4326 4.4464 4.4559 4.7024 4.7176 4.8326 4.8400 k = 0.5000 0.2023-0.2112 ( 2702 PWs) bands (ev): -48.4646 -48.4646 -27.2624 -27.2599 -26.7642 -26.7611 -26.7097 -26.7095 -18.1674 -18.1673 -17.5389 -17.5389 -17.2969 -17.2962 -0.7909 -0.7878 -0.6337 -0.6277 -0.2704 -0.2690 -0.0546 -0.0503 1.0134 1.0299 1.3948 1.3982 1.4086 1.4124 2.0617 2.0701 2.1239 2.1359 4.4322 4.4370 4.4511 4.4607 4.7020 4.7175 4.8301 4.8378 k = 0.5000 0.2113-0.2203 ( 2698 PWs) bands (ev): -48.4646 -48.4646 -27.2626 -27.2602 -26.7644 -26.7613 -26.7100 -26.7097 -18.1608 -18.1608 -17.5383 -17.5383 -17.3037 -17.3030 -0.7906 -0.7875 -0.6409 -0.6349 -0.2933 -0.2918 -0.0649 -0.0605 1.0411 1.0579 1.4012 1.4036 1.4152 1.4196 2.0626 2.0712 2.1262 2.1381 4.4366 4.4417 4.4560 4.4656 4.7014 4.7172 4.8290 4.8371 k = 0.5000 0.2202-0.2293 ( 2698 PWs) bands (ev): -48.4645 -48.4645 -27.2629 -27.2604 -26.7647 -26.7616 -26.7103 -26.7100 -18.1539 -18.1539 -17.5378 -17.5378 -17.3108 -17.3100 -0.7900 -0.7870 -0.6468 -0.6408 -0.3164 -0.3148 -0.0755 -0.0711 1.0676 1.0848 1.4077 1.4092 1.4221 1.4270 2.0629 2.0716 2.1277 2.1397 4.4412 4.4466 4.4611 4.4708 4.7007 4.7167 4.8294 4.8377 k = 0.5000 0.2292-0.2383 ( 2696 PWs) bands (ev): -48.4645 -48.4645 -27.2632 -27.2606 -26.7649 -26.7618 -26.7106 -26.7103 -18.1469 -18.1469 -17.5372 -17.5372 -17.3181 -17.3173 -0.7892 -0.7862 -0.6512 -0.6452 -0.3395 -0.3378 -0.0866 -0.0822 1.0928 1.1103 1.4144 1.4148 1.4293 1.4346 2.0627 2.0714 2.1285 2.1404 4.4462 4.4517 4.4665 4.4763 4.6998 4.7160 4.8312 4.8397 k = 0.5000 0.2382-0.2473 ( 2696 PWs) bands (ev): -48.4644 -48.4644 -27.2634 -27.2609 -26.7652 -26.7621 -26.7108 -26.7106 -18.1396 -18.1395 -17.5367 -17.5367 -17.3257 -17.3249 -0.7880 -0.7851 -0.6543 -0.6483 -0.3626 -0.3607 -0.0981 -0.0936 1.1164 1.1344 1.4206 1.4211 1.4367 1.4423 2.0619 2.0707 2.1285 2.1404 4.4515 4.4572 4.4724 4.4821 4.6988 4.7152 4.8341 4.8429 k = 0.5000 0.2471-0.2564 ( 2694 PWs) bands (ev): -48.4644 -48.4644 -27.2637 -27.2611 -26.7655 -26.7624 -26.7111 -26.7109 -18.1321 -18.1320 -17.5362 -17.5362 -17.3335 -17.3326 -0.7866 -0.7837 -0.6561 -0.6501 -0.3854 -0.3834 -0.1099 -0.1054 1.1385 1.1569 1.4265 1.4279 1.4442 1.4501 2.0607 2.0694 2.1277 2.1396 4.4571 4.4629 4.4787 4.4885 4.6977 4.7143 4.8382 4.8472 k = 0.5000 0.2561-0.2654 ( 2698 PWs) bands (ev): -48.4643 -48.4643 -27.2639 -27.2614 -26.7657 -26.7627 -26.7114 -26.7112 -18.1244 -18.1243 -17.5357 -17.5357 -17.3415 -17.3406 -0.7849 -0.7821 -0.6567 -0.6507 -0.4078 -0.4058 -0.1220 -0.1175 1.1589 1.1776 1.4325 1.4349 1.4519 1.4580 2.0589 2.0676 2.1263 2.1381 4.4629 4.4689 4.4855 4.4954 4.6966 4.7133 4.8433 4.8524 k = 0.5000 0.2650-0.2744 ( 2700 PWs) bands (ev): -48.4643 -48.4643 -27.2642 -27.2617 -26.7660 -26.7629 -26.7117 -26.7115 -18.1165 -18.1163 -17.5352 -17.5352 -17.3497 -17.3488 -0.7828 -0.7801 -0.6563 -0.6503 -0.4297 -0.4276 -0.1344 -0.1299 1.1774 1.1964 1.4387 1.4419 1.4596 1.4659 2.0567 2.0653 2.1242 2.1358 4.4690 4.4750 4.4930 4.5029 4.6954 4.7123 4.8492 4.8585 k = 0.5000 0.2740-0.2834 ( 2698 PWs) bands (ev): -48.4642 -48.4642 -27.2644 -27.2619 -26.7662 -26.7632 -26.7119 -26.7118 -18.1084 -18.1082 -17.5347 -17.5347 -17.3581 -17.3571 -0.7804 -0.7778 -0.6549 -0.6489 -0.4509 -0.4486 -0.1470 -0.1425 1.1939 1.2133 1.4452 1.4491 1.4675 1.4738 2.0543 2.0627 2.1214 2.1329 4.4753 4.4813 4.5011 4.5110 4.6943 4.7112 4.8560 4.8654 k = 0.5000 0.2830-0.2925 ( 2696 PWs) bands (ev): -48.4642 -48.4642 -27.2646 -27.2622 -26.7665 -26.7635 -26.7122 -26.7120 -18.1001 -18.0999 -17.5343 -17.5343 -17.3666 -17.3656 -0.7777 -0.7751 -0.6529 -0.6469 -0.4710 -0.4686 -0.1598 -0.1554 1.2085 1.2280 1.4519 1.4564 1.4753 1.4816 2.0515 2.0598 2.1181 2.1294 4.4818 4.4877 4.5099 4.5199 4.6932 4.7103 4.8635 4.8730 k = 0.5000 0.2919-0.3015 ( 2694 PWs) bands (ev): -48.4641 -48.4641 -27.2649 -27.2624 -26.7667 -26.7638 -26.7124 -26.7123 -18.0917 -18.0914 -17.5339 -17.5339 -17.3753 -17.3743 -0.7746 -0.7721 -0.6506 -0.6446 -0.4898 -0.4873 -0.1728 -0.1684 1.2209 1.2405 1.4588 1.4638 1.4830 1.4892 2.0486 2.0566 2.1142 2.1254 4.4882 4.4942 4.5194 4.5294 4.6923 4.7093 4.8715 4.8811 k = 0.5000 0.3009-0.3105 ( 2690 PWs) bands (ev): -48.4641 -48.4641 -27.2651 -27.2627 -26.7669 -26.7641 -26.7126 -26.7125 -18.0831 -18.0828 -17.5335 -17.5334 -17.3841 -17.3831 -0.7712 -0.7688 -0.6485 -0.6426 -0.5065 -0.5040 -0.1860 -0.1816 1.2312 1.2507 1.4659 1.4713 1.4907 1.4967 2.0455 2.0533 2.1099 2.1209 4.4948 4.5007 4.5295 4.5395 4.6914 4.7085 4.8801 4.8897 k = 0.5000 0.3098-0.3195 ( 2686 PWs) bands (ev): -48.4641 -48.4641 -27.2653 -27.2630 -26.7671 -26.7644 -26.7129 -26.7128 -18.0745 -18.0741 -17.5331 -17.5331 -17.3931 -17.3920 -0.7675 -0.7652 -0.6475 -0.6417 -0.5206 -0.5182 -0.1992 -0.1949 1.2394 1.2587 1.4731 1.4787 1.4982 1.5040 2.0425 2.0500 2.1052 2.1159 4.5013 4.5071 4.5402 4.5503 4.6908 4.7079 4.8892 4.8986 k = 0.5000 0.3188-0.3286 ( 2690 PWs) bands (ev): -48.4640 -48.4640 -27.2655 -27.2632 -26.7674 -26.7647 -26.7131 -26.7130 -18.0657 -18.0654 -17.5327 -17.5327 -17.4021 -17.4010 -0.7635 -0.7613 -0.6483 -0.6430 -0.5308 -0.5288 -0.2125 -0.2083 1.2456 1.2645 1.4804 1.4860 1.5055 1.5110 2.0395 2.0467 2.1002 2.1107 4.5077 4.5135 4.5515 4.5616 4.6903 4.7074 4.8985 4.9080 k = 0.5000 0.3277-0.3376 ( 2690 PWs) bands (ev): -48.4640 -48.4640 -27.2657 -27.2635 -26.7676 -26.7650 -26.7133 -26.7132 -18.0569 -18.0566 -17.5324 -17.5324 -17.4111 -17.4101 -0.7592 -0.7571 -0.6519 -0.6473 -0.5365 -0.5350 -0.2258 -0.2217 1.2497 1.2682 1.4876 1.4931 1.5127 1.5177 2.0367 2.0435 2.0950 2.1052 4.5140 4.5198 4.5632 4.5732 4.6900 4.7070 4.9083 4.9176 k = 0.5000 0.3367-0.3466 ( 2692 PWs) bands (ev): -48.4639 -48.4639 -27.2659 -27.2638 -26.7678 -26.7653 -26.7135 -26.7135 -18.0481 -18.0477 -17.5321 -17.5321 -17.4202 -17.4191 -0.7547 -0.7526 -0.6586 -0.6548 -0.5373 -0.5366 -0.2391 -0.2350 1.2520 1.2698 1.4947 1.5000 1.5195 1.5241 2.0342 2.0405 2.0897 2.0995 4.5203 4.5259 4.5752 4.5851 4.6900 4.7069 4.9182 4.9274 k = 0.5000 0.3457-0.3556 ( 2694 PWs) bands (ev): -48.4639 -48.4639 -27.2660 -27.2640 -26.7679 -26.7656 -26.7138 -26.7137 -18.0393 -18.0389 -17.5318 -17.5318 -17.4293 -17.4282 -0.7498 -0.7478 -0.6679 -0.6650 -0.5341 -0.5340 -0.2522 -0.2483 1.2525 1.2696 1.5015 1.5064 1.5261 1.5302 2.0319 2.0378 2.0842 2.0937 4.5263 4.5319 4.5873 4.5972 4.6903 4.7071 4.9284 4.9374 k = 0.5000 0.3546-0.3647 ( 2694 PWs) bands (ev): -48.4638 -48.4638 -27.2662 -27.2643 -26.7681 -26.7659 -26.7140 -26.7139 -18.0305 -18.0300 -17.5315 -17.5315 -17.4383 -17.4372 -0.7447 -0.7428 -0.6791 -0.6769 -0.5283 -0.5277 -0.2653 -0.2615 1.2515 1.2678 1.5080 1.5125 1.5323 1.5360 2.0301 2.0355 2.0788 2.0879 4.5322 4.5378 4.5995 4.6092 4.6908 4.7074 4.9387 4.9475 k = 0.5000 0.3636-0.3737 ( 2696 PWs) bands (ev): -48.4638 -48.4638 -27.2664 -27.2645 -26.7683 -26.7661 -26.7141 -26.7141 -18.0218 -18.0213 -17.5313 -17.5313 -17.4472 -17.4462 -0.7395 -0.7376 -0.6913 -0.6896 -0.5202 -0.5192 -0.2781 -0.2745 1.2490 1.2644 1.5141 1.5181 1.5382 1.5413 2.0285 2.0335 2.0735 2.0822 4.5379 4.5434 4.6116 4.6211 4.6916 4.7080 4.9492 4.9577 k = 0.5000 0.3725-0.3827 ( 2694 PWs) bands (ev): -48.4638 -48.4638 -27.2665 -27.2647 -26.7684 -26.7664 -26.7143 -26.7143 -18.0132 -18.0127 -17.5311 -17.5311 -17.4560 -17.4550 -0.7340 -0.7322 -0.7038 -0.7026 -0.5105 -0.5093 -0.2908 -0.2872 1.2453 1.2597 1.5197 1.5232 1.5436 1.5463 2.0274 2.0319 2.0684 2.0766 4.5434 4.5487 4.6234 4.6326 4.6927 4.7087 4.9596 4.9678 k = 0.5000 0.3815-0.3917 ( 2696 PWs) bands (ev): -48.4637 -48.4637 -27.2666 -27.2650 -26.7686 -26.7667 -26.7145 -26.7144 -18.0048 -18.0043 -17.5309 -17.5309 -17.4646 -17.4636 -0.7286 -0.7267 -0.7162 -0.7153 -0.4999 -0.4984 -0.3031 -0.2997 1.2404 1.2539 1.5248 1.5278 1.5487 1.5508 2.0267 2.0307 2.0634 2.0712 4.5487 4.5538 4.6348 4.6438 4.6940 4.7097 4.9700 4.9778 k = 0.5000 0.3905-0.4008 ( 2692 PWs) bands (ev): -48.4637 -48.4637 -27.2667 -27.2652 -26.7687 -26.7669 -26.7146 -26.7146 -17.9966 -17.9961 -17.5307 -17.5307 -17.4729 -17.4719 -0.7289 -0.7278 -0.7221 -0.7210 -0.4887 -0.4871 -0.3150 -0.3118 1.2348 1.2472 1.5294 1.5319 1.5532 1.5550 2.0263 2.0298 2.0587 2.0660 4.5536 4.5586 4.6458 4.6544 4.6957 4.7108 4.9802 4.9876 k = 0.5000 0.3994-0.4098 ( 2694 PWs) bands (ev): -48.4637 -48.4637 -27.2668 -27.2654 -26.7688 -26.7672 -26.7148 -26.7147 -17.9887 -17.9883 -17.5305 -17.5305 -17.4809 -17.4800 -0.7401 -0.7394 -0.7168 -0.7154 -0.4772 -0.4756 -0.3264 -0.3234 1.2285 1.2398 1.5335 1.5356 1.5573 1.5587 2.0262 2.0293 2.0543 2.0611 4.5583 4.5631 4.6561 4.6643 4.6976 4.7121 4.9902 4.9971 k = 0.5000 0.4084-0.4188 ( 2700 PWs) bands (ev): -48.4637 -48.4637 -27.2669 -27.2656 -26.7689 -26.7674 -26.7149 -26.7149 -17.9812 -17.9807 -17.5304 -17.5304 -17.4886 -17.4877 -0.7508 -0.7503 -0.7111 -0.7098 -0.4658 -0.4642 -0.3374 -0.3345 1.2217 1.2320 1.5371 1.5388 1.5610 1.5620 2.0264 2.0291 2.0502 2.0566 4.5627 4.5671 4.6657 4.6734 4.6998 4.7136 4.9999 5.0062 k = 0.5000 0.4173-0.4278 ( 2702 PWs) bands (ev): -48.4636 -48.4636 -27.2670 -27.2658 -26.7690 -26.7676 -26.7150 -26.7150 -17.9741 -17.9736 -17.5302 -17.5302 -17.4959 -17.4950 -0.7608 -0.7604 -0.7055 -0.7043 -0.4547 -0.4532 -0.3476 -0.3450 1.2148 1.2240 1.5403 1.5416 1.5642 1.5649 2.0269 2.0291 2.0465 2.0524 4.5667 4.5709 4.6746 4.6816 4.7022 4.7151 5.0091 5.0149 k = 0.5000 0.4263-0.4369 ( 2702 PWs) bands (ev): -48.4636 -48.4636 -27.2670 -27.2660 -26.7691 -26.7678 -26.7151 -26.7151 -17.9674 -17.9670 -17.5301 -17.5301 -17.5026 -17.5018 -0.7698 -0.7695 -0.7001 -0.6990 -0.4442 -0.4427 -0.3572 -0.3548 1.2078 1.2160 1.5430 1.5441 1.5670 1.5675 2.0275 2.0293 2.0433 2.0485 4.5703 4.5742 4.6826 4.6887 4.7050 4.7166 5.0178 5.0231 k = 0.5000 0.4352-0.4459 ( 2702 PWs) bands (ev): -48.4636 -48.4636 -27.2671 -27.2662 -26.7691 -26.7680 -26.7152 -26.7152 -17.9614 -17.9610 -17.5300 -17.5300 -17.5087 -17.5080 -0.7779 -0.7776 -0.6950 -0.6940 -0.4345 -0.4331 -0.3658 -0.3637 1.2012 1.2083 1.5453 1.5461 1.5694 1.5697 2.0282 2.0296 2.0404 2.0451 4.5736 4.5771 4.6896 4.6947 4.7080 4.7181 5.0258 5.0302 k = 0.5000 0.4442-0.4549 ( 2710 PWs) bands (ev): -48.4636 -48.4636 -27.2671 -27.2663 -26.7692 -26.7682 -26.7153 -26.7153 -17.9559 -17.9556 -17.5300 -17.5300 -17.5142 -17.5136 -0.7849 -0.7847 -0.6903 -0.6894 -0.4258 -0.4246 -0.3734 -0.3716 1.1950 1.2011 1.5472 1.5478 1.5713 1.5716 2.0289 2.0299 2.0379 2.0421 4.5765 4.5795 4.6956 4.6995 4.7113 4.7196 5.0331 5.0369 k = 0.5000 0.4532-0.4639 ( 2708 PWs) bands (ev): -48.4636 -48.4636 -27.2671 -27.2665 -26.7692 -26.7684 -26.7154 -26.7154 -17.9512 -17.9509 -17.5299 -17.5299 -17.5190 -17.5185 -0.7909 -0.7907 -0.6860 -0.6852 -0.4184 -0.4174 -0.3798 -0.3782 1.1895 1.1946 1.5488 1.5493 1.5730 1.5731 2.0296 2.0303 2.0359 2.0396 4.5790 4.5816 4.7006 4.7032 4.7147 4.7210 5.0393 5.0423 k = 0.5000 0.4621-0.4730 ( 2704 PWs) bands (ev): -48.4635 -48.4635 -27.2671 -27.2666 -26.7691 -26.7685 -26.7154 -26.7154 -17.9472 -17.9470 -17.5299 -17.5298 -17.5229 -17.5225 -0.7957 -0.7956 -0.6823 -0.6817 -0.4126 -0.4119 -0.3846 -0.3834 1.1849 1.1889 1.5500 1.5504 1.5743 1.5743 2.0303 2.0305 2.0344 2.0375 4.5811 4.5832 4.7046 4.7060 4.7178 4.7223 5.0443 5.0465 k = 0.5000 0.4711-0.4820 ( 2688 PWs) bands (ev): -48.4635 -48.4635 -27.2671 -27.2667 -26.7691 -26.7686 -26.7154 -26.7154 -17.9441 -17.9439 -17.5299 -17.5298 -17.5259 -17.5257 -0.7995 -0.7994 -0.6793 -0.6788 -0.4087 -0.4083 -0.3875 -0.3867 1.1813 1.1843 1.5510 1.5512 1.5753 1.5753 2.0307 2.0307 2.0334 2.0359 4.5828 4.5843 4.7075 4.7081 4.7204 4.7234 5.0482 5.0494 k = 0.5000 0.4800-0.4910 ( 2674 PWs) bands (ev): -48.4635 -48.4635 -27.2670 -27.2667 -26.7690 -26.7687 -26.7154 -26.7154 -17.9418 -17.9417 -17.5299 -17.5298 -17.5280 -17.5279 -0.8021 -0.8020 -0.6771 -0.6768 -0.4068 -0.4067 -0.3886 -0.3883 1.1789 1.1808 1.5517 1.5518 1.5760 1.5760 2.0307 2.0308 2.0331 2.0348 4.5840 4.5850 4.7094 4.7096 4.7224 4.7241 5.0508 5.0511 k = 0.5000 0.4890-0.5000 ( 2674 PWs) bands (ev): -48.4635 -48.4635 -27.2669 -27.2668 -26.7690 -26.7688 -26.7154 -26.7154 -17.9405 -17.9405 -17.5301 -17.5300 -17.5290 -17.5290 -0.8036 -0.8036 -0.6759 -0.6757 -0.4063 -0.4063 -0.3888 -0.3887 1.1778 1.1786 1.5521 1.5521 1.5763 1.5764 2.0307 2.0307 2.0333 2.0340 4.5849 4.5853 4.7104 4.7105 4.7237 4.7244 5.0516 5.0522 k = 0.5073 0.4963 0.4853 ( 2674 PWs) bands (ev): -48.4635 -48.4635 -27.2669 -27.2668 -26.7690 -26.7688 -26.7154 -26.7154 -17.9405 -17.9405 -17.5301 -17.5300 -17.5290 -17.5290 -0.8036 -0.8036 -0.6759 -0.6757 -0.4063 -0.4063 -0.3888 -0.3887 1.1778 1.1786 1.5521 1.5521 1.5764 1.5764 2.0307 2.0307 2.0333 2.0340 4.5849 4.5853 4.7104 4.7105 4.7237 4.7244 5.0517 5.0520 k = 0.5000 0.4963 0.4927 ( 2668 PWs) bands (ev): -48.4635 -48.4635 -27.2669 -27.2669 -26.7689 -26.7689 -26.7154 -26.7154 -17.9402 -17.9402 -17.5302 -17.5302 -17.5292 -17.5292 -0.8040 -0.8040 -0.6755 -0.6755 -0.4062 -0.4062 -0.3887 -0.3887 1.1777 1.1777 1.5522 1.5522 1.5764 1.5764 2.0306 2.0306 2.0336 2.0336 4.5852 4.5852 4.7107 4.7107 4.7243 4.7243 5.0517 5.0517 k = 0.5000 0.4963 0.4927 ( 2668 PWs) bands (ev): -48.4635 -48.4635 -27.2669 -27.2669 -26.7689 -26.7689 -26.7154 -26.7154 -17.9402 -17.9402 -17.5302 -17.5302 -17.5292 -17.5292 -0.8040 -0.8040 -0.6755 -0.6755 -0.4062 -0.4062 -0.3887 -0.3887 1.1777 1.1777 1.5522 1.5522 1.5764 1.5764 2.0306 2.0306 2.0336 2.0336 4.5852 4.5852 4.7107 4.7107 4.7243 4.7243 5.0518 5.0520 k = 0.4926 0.4890 0.4854 ( 2662 PWs) bands (ev): -48.4635 -48.4635 -27.2669 -27.2667 -26.7689 -26.7688 -26.7156 -26.7151 -17.9404 -17.9404 -17.5378 -17.5368 -17.5222 -17.5213 -0.8076 -0.8071 -0.6711 -0.6710 -0.4133 -0.3990 -0.3958 -0.3814 1.1777 1.1784 1.5346 1.5579 1.5672 1.5921 2.0164 2.0183 2.0466 2.0504 4.5849 4.5849 4.7038 4.7167 4.7187 4.7289 5.0430 5.0511 k = 0.4853 0.4817 0.4782 ( 2668 PWs) bands (ev): -48.4635 -48.4635 -27.2671 -27.2666 -26.7690 -26.7687 -26.7158 -26.7149 -17.9413 -17.9413 -17.5452 -17.5442 -17.5141 -17.5132 -0.8170 -0.8160 -0.6592 -0.6590 -0.4203 -0.4028 -0.3915 -0.3739 1.1784 1.1797 1.5143 1.5366 1.5796 1.6049 2.0038 2.0044 2.0642 2.0686 4.5839 4.5840 4.6961 4.7122 4.7217 4.7327 5.0349 5.0442 k = 0.4779 0.4744 0.4709 ( 2680 PWs) bands (ev): -48.4635 -48.4635 -27.2672 -27.2665 -26.7691 -26.7685 -26.7161 -26.7146 -17.9426 -17.9426 -17.5523 -17.5512 -17.5057 -17.5049 -0.8298 -0.8285 -0.6418 -0.6416 -0.4270 -0.4095 -0.3839 -0.3662 1.1796 1.1816 1.4916 1.5125 1.5894 1.6149 1.9920 1.9928 2.0832 2.0879 4.5823 4.5824 4.6875 4.7048 4.7258 4.7355 5.0276 5.0379 k = 0.4706 0.4671 0.4637 ( 2680 PWs) bands (ev): -48.4635 -48.4635 -27.2673 -27.2663 -26.7691 -26.7684 -26.7163 -26.7144 -17.9445 -17.9445 -17.5591 -17.5579 -17.4970 -17.4963 -0.8444 -0.8428 -0.6207 -0.6206 -0.4335 -0.4160 -0.3761 -0.3584 1.1815 1.1842 1.4664 1.4860 1.5969 1.6223 1.9810 1.9835 2.1034 2.1082 4.5800 4.5801 4.6782 4.6966 4.7290 4.7375 5.0210 5.0323 k = 0.4632 0.4598 0.4564 ( 2674 PWs) bands (ev): -48.4636 -48.4636 -27.2673 -27.2661 -26.7691 -26.7682 -26.7164 -26.7141 -17.9469 -17.9469 -17.5655 -17.5643 -17.4882 -17.4875 -0.8596 -0.8577 -0.5970 -0.5969 -0.4397 -0.4222 -0.3682 -0.3505 1.1840 1.1874 1.4391 1.4572 1.6022 1.6273 1.9714 1.9754 2.1246 2.1293 4.5771 4.5773 4.6681 4.6877 4.7314 4.7387 5.0151 5.0273 k = 0.4559 0.4525 0.4492 ( 2680 PWs) bands (ev): -48.4636 -48.4636 -27.2673 -27.2659 -26.7692 -26.7680 -26.7166 -26.7138 -17.9499 -17.9499 -17.5716 -17.5704 -17.4792 -17.4785 -0.8752 -0.8730 -0.5712 -0.5712 -0.4456 -0.4282 -0.3602 -0.3424 1.1871 1.1912 1.4098 1.4264 1.6054 1.6301 1.9628 1.9685 2.1464 2.1508 4.5736 4.5738 4.6574 4.6780 4.7328 4.7391 5.0099 5.0229 k = 0.4485 0.4452 0.4419 ( 2680 PWs) bands (ev): -48.4636 -48.4636 -27.2674 -27.2657 -26.7691 -26.7678 -26.7168 -26.7135 -17.9534 -17.9534 -17.5774 -17.5761 -17.4700 -17.4694 -0.8905 -0.8881 -0.5438 -0.5437 -0.4513 -0.4338 -0.3520 -0.3343 1.1908 1.1957 1.3789 1.3938 1.6068 1.6309 1.9553 1.9626 2.1687 2.1727 4.5695 4.5697 4.6463 4.6677 4.7335 4.7387 5.0054 5.0190 k = 0.4412 0.4379 0.4347 ( 2680 PWs) bands (ev): -48.4636 -48.4636 -27.2674 -27.2655 -26.7691 -26.7676 -26.7169 -26.7131 -17.9574 -17.9574 -17.5828 -17.5815 -17.4607 -17.4601 -0.9055 -0.9028 -0.5149 -0.5148 -0.4567 -0.4392 -0.3438 -0.3260 1.1949 1.2007 1.3465 1.3598 1.6065 1.6299 1.9486 1.9575 2.1912 2.1946 4.5648 4.5651 4.6346 4.6569 4.7334 4.7377 5.0015 5.0157 k = 0.4338 0.4306 0.4275 ( 2686 PWs) bands (ev): -48.4636 -48.4636 -27.2674 -27.2653 -26.7691 -26.7674 -26.7170 -26.7128 -17.9619 -17.9619 -17.5878 -17.5865 -17.4512 -17.4506 -0.9200 -0.9171 -0.4846 -0.4845 -0.4618 -0.4441 -0.3356 -0.3177 1.1994 1.2063 1.3130 1.3244 1.6046 1.6272 1.9426 1.9531 2.2136 2.2164 4.5596 4.5599 4.6226 4.6456 4.7325 4.7360 4.9982 5.0129 k = 0.4265 0.4233 0.4202 ( 2686 PWs) bands (ev): -48.4637 -48.4637 -27.2674 -27.2650 -26.7690 -26.7672 -26.7171 -26.7125 -17.9669 -17.9669 -17.5925 -17.5911 -17.4416 -17.4411 -0.9341 -0.9308 -0.4665 -0.4544 -0.4530 -0.4474 -0.3273 -0.3093 1.2038 1.2124 1.2790 1.2880 1.6013 1.6231 1.9372 1.9492 2.2357 2.2379 4.5540 4.5543 4.6104 4.6341 4.7310 4.7337 4.9954 5.0105 k = 0.4191 0.4160 0.4130 ( 2695 PWs) bands (ev): -48.4637 -48.4637 -27.2674 -27.2648 -26.7690 -26.7670 -26.7172 -26.7121 -17.9723 -17.9723 -17.5968 -17.5954 -17.4320 -17.4315 -0.9475 -0.9440 -0.4710 -0.4539 -0.4202 -0.4194 -0.3190 -0.3009 1.2059 1.2190 1.2469 1.2508 1.5967 1.6177 1.9322 1.9456 2.2573 2.2588 4.5478 4.5482 4.5980 4.6223 4.7288 4.7308 4.9931 5.0085 k = 0.4118 0.4087 0.4057 ( 2695 PWs) bands (ev): -48.4637 -48.4637 -27.2673 -27.2645 -26.7689 -26.7667 -26.7172 -26.7118 -17.9783 -17.9783 -17.6006 -17.5992 -17.4223 -17.4218 -0.9603 -0.9565 -0.4751 -0.4578 -0.3862 -0.3855 -0.3107 -0.2924 1.1930 1.2128 1.2262 1.2296 1.5909 1.6110 1.9275 1.9423 2.2784 2.2792 4.5412 4.5416 4.5856 4.6103 4.7260 4.7274 4.9912 5.0069 k = 0.4044 0.4014 0.3985 ( 2695 PWs) bands (ev): -48.4637 -48.4637 -27.2672 -27.2643 -26.7688 -26.7664 -26.7172 -26.7114 -17.9847 -17.9847 -17.6041 -17.6027 -17.4125 -17.4120 -0.9725 -0.9684 -0.4788 -0.4615 -0.3513 -0.3503 -0.3023 -0.2838 1.1611 1.1743 1.2313 1.2338 1.5839 1.6032 1.9232 1.9392 2.2988 2.2988 4.5343 4.5347 4.5731 4.5984 4.7227 4.7236 4.9897 5.0056 k = 0.3971 0.3941 0.3912 ( 2680 PWs) bands (ev): -48.4638 -48.4638 -27.2671 -27.2639 -26.7686 -26.7661 -26.7172 -26.7110 -17.9915 -17.9915 -17.6072 -17.6057 -17.4026 -17.4022 -0.9840 -0.9797 -0.4822 -0.4648 -0.3156 -0.3140 -0.2940 -0.2747 1.1247 1.1355 1.2376 1.2420 1.5760 1.5944 1.9190 1.9363 2.3175 2.3183 4.5270 4.5274 4.5608 4.5864 4.7189 4.7193 4.9886 5.0046 k = 0.3897 0.3868 0.3840 ( 2671 PWs) bands (ev): -48.4638 -48.4638 -27.2670 -27.2636 -26.7684 -26.7658 -26.7172 -26.7106 -17.9987 -17.9987 -17.6098 -17.6083 -17.3928 -17.3924 -0.9948 -0.9903 -0.4852 -0.4678 -0.2858 -0.2816 -0.2767 -0.2629 1.0871 1.0964 1.2451 1.2505 1.5670 1.5846 1.9149 1.9334 2.3353 2.3368 4.5194 4.5199 4.5487 4.5746 4.7146 4.7146 4.9878 5.0039 k = 0.3824 0.3795 0.3767 ( 2671 PWs) bands (ev): -48.4639 -48.4639 -27.2669 -27.2633 -26.7683 -26.7655 -26.7172 -26.7102 -18.0064 -18.0064 -17.6121 -17.6105 -17.3830 -17.3827 -1.0050 -1.0002 -0.4879 -0.4705 -0.2776 -0.2629 -0.2384 -0.2351 1.0490 1.0572 1.2535 1.2595 1.5571 1.5738 1.9109 1.9305 2.3520 2.3542 4.5116 4.5121 4.5368 4.5630 4.7096 4.7099 4.9873 5.0034 k = 0.3750 0.3722 0.3695 ( 2671 PWs) bands (ev): -48.4639 -48.4639 -27.2667 -27.2630 -26.7681 -26.7652 -26.7171 -26.7098 -18.0145 -18.0145 -17.6139 -17.6123 -17.3732 -17.3729 -1.0144 -1.0094 -0.4902 -0.4727 -0.2695 -0.2533 -0.1991 -0.1972 1.0108 1.0180 1.2624 1.2690 1.5462 1.5621 1.9069 1.9275 2.3676 2.3706 4.5037 4.5041 4.5252 4.5517 4.7042 4.7049 4.9870 5.0031 k = 0.3676 0.3649 0.3623 ( 2683 PWs) bands (ev): -48.4639 -48.4639 -27.2666 -27.2628 -26.7679 -26.7649 -26.7171 -26.7095 -18.0229 -18.0229 -17.6153 -17.6137 -17.3635 -17.3632 -1.0232 -1.0179 -0.4921 -0.4746 -0.2615 -0.2448 -0.1591 -0.1575 0.9725 0.9789 1.2719 1.2788 1.5345 1.5495 1.9028 1.9244 2.3821 2.3858 4.4955 4.4961 4.5140 4.5408 4.6986 4.6995 4.9870 5.0030 k = 0.3603 0.3576 0.3550 ( 2683 PWs) bands (ev): -48.4640 -48.4640 -27.2665 -27.2624 -26.7677 -26.7645 -26.7170 -26.7091 -18.0317 -18.0317 -17.6163 -17.6147 -17.3539 -17.3536 -1.0312 -1.0257 -0.4936 -0.4760 -0.2536 -0.2366 -0.1183 -0.1167 0.9344 0.9400 1.2818 1.2890 1.5219 1.5361 1.8988 1.9213 2.3953 2.3998 4.4874 4.4879 4.5033 4.5302 4.6928 4.6939 4.9871 5.0030 k = 0.3529 0.3503 0.3478 ( 2689 PWs) bands (ev): -48.4640 -48.4640 -27.2663 -27.2621 -26.7675 -26.7642 -26.7169 -26.7087 -18.0408 -18.0408 -17.6169 -17.6152 -17.3443 -17.3441 -1.0384 -1.0327 -0.4947 -0.4771 -0.2458 -0.2288 -0.0768 -0.0751 0.8964 0.9014 1.2922 1.2996 1.5085 1.5219 1.8946 1.9180 2.4073 2.4125 4.4792 4.4798 4.4931 4.5202 4.6867 4.6880 4.9875 5.0032 k = 0.3456 0.3430 0.3405 ( 2689 PWs) bands (ev): -48.4641 -48.4641 -27.2661 -27.2618 -26.7673 -26.7639 -26.7168 -26.7083 -18.0502 -18.0502 -17.6170 -17.6153 -17.3349 -17.3347 -1.0449 -1.0390 -0.4954 -0.4778 -0.2382 -0.2211 -0.0348 -0.0329 0.8588 0.8632 1.3031 1.3106 1.4943 1.5069 1.8904 1.9146 2.4181 2.4240 4.4711 4.4717 4.4834 4.5106 4.6804 4.6819 4.9879 5.0035 k = 0.3382 0.3357 0.3333 ( 2689 PWs) bands (ev): -48.4641 -48.4641 -27.2659 -27.2615 -26.7670 -26.7635 -26.7167 -26.7079 -18.0599 -18.0599 -17.6167 -17.6150 -17.3256 -17.3254 -1.0506 -1.0445 -0.4957 -0.4780 -0.2307 -0.2135 0.0078 0.0099 0.8217 0.8255 1.3144 1.3220 1.4793 1.4911 1.8861 1.9110 2.4276 2.4342 4.4631 4.4637 4.4743 4.5016 4.6741 4.6757 4.9885 5.0039 k = 0.3309 0.3284 0.3260 ( 2695 PWs) bands (ev): -48.4642 -48.4642 -27.2657 -27.2612 -26.7668 -26.7632 -26.7165 -26.7076 -18.0699 -18.0699 -17.6160 -17.6143 -17.3165 -17.3163 -1.0555 -1.0492 -0.4956 -0.4779 -0.2235 -0.2062 0.0507 0.0531 0.7850 0.7883 1.3262 1.3337 1.4636 1.4745 1.8816 1.9073 2.4358 2.4430 4.4552 4.4559 4.4659 4.4932 4.6676 4.6693 4.9892 5.0043 k = 0.3235 0.3211 0.3188 ( 2695 PWs) bands (ev): -48.4642 -48.4642 -27.2655 -27.2608 -26.7665 -26.7628 -26.7163 -26.7072 -18.0802 -18.0802 -17.6149 -17.6131 -17.3076 -17.3074 -1.0597 -1.0531 -0.4951 -0.4774 -0.2164 -0.1991 0.0939 0.0966 0.7490 0.7518 1.3385 1.3458 1.4471 1.4572 1.8771 1.9035 2.4427 2.4506 4.4476 4.4484 4.4581 4.4855 4.6611 4.6628 4.9900 5.0049 k = 0.3162 0.3138 0.3115 ( 2689 PWs) bands (ev): -48.4643 -48.4643 -27.2652 -27.2605 -26.7662 -26.7624 -26.7161 -26.7068 -18.0906 -18.0906 -17.6133 -17.6115 -17.2988 -17.2987 -1.0630 -1.0563 -0.4943 -0.4764 -0.2095 -0.1922 0.1372 0.1403 0.7137 0.7160 1.3512 1.3583 1.4300 1.4392 1.8726 1.8996 2.4483 2.4570 4.4403 4.4411 4.4511 4.4785 4.6545 4.6563 4.9908 5.0054 k = 0.3088 0.3065 0.3043 ( 2686 PWs) bands (ev): -48.4644 -48.4644 -27.2650 -27.2601 -26.7659 -26.7620 -26.7159 -26.7064 -18.1013 -18.1013 -17.6113 -17.6095 -17.2903 -17.2902 -1.0655 -1.0586 -0.4930 -0.4751 -0.2028 -0.1855 0.1805 0.1841 0.6791 0.6810 1.3645 1.3707 1.4125 1.4204 1.8679 1.8955 2.4527 2.4620 4.4334 4.4342 4.4448 4.4721 4.6480 4.6498 4.9917 5.0061 k = 0.3015 0.2992 0.2970 ( 2698 PWs) bands (ev): -48.4644 -48.4644 -27.2647 -27.2598 -26.7656 -26.7617 -26.7157 -26.7061 -18.1121 -18.1121 -17.6089 -17.6071 -17.2821 -17.2820 -1.0672 -1.0602 -0.4914 -0.4734 -0.1965 -0.1791 0.2236 0.2277 0.6453 0.6468 1.3783 1.3804 1.3975 1.4008 1.8632 1.8913 2.4559 2.4657 4.4268 4.4277 4.4392 4.4665 4.6415 4.6433 4.9926 5.0067 k = 0.2941 0.2919 0.2898 ( 2698 PWs) bands (ev): -48.4645 -48.4645 -27.2644 -27.2594 -26.7653 -26.7613 -26.7155 -26.7057 -18.1231 -18.1231 -17.6061 -17.6043 -17.2741 -17.2740 -1.0681 -1.0609 -0.4894 -0.4713 -0.1903 -0.1729 0.2665 0.2711 0.6125 0.6135 1.3702 1.3805 1.3928 1.4023 1.8584 1.8871 2.4578 2.4683 4.4208 4.4217 4.4344 4.4617 4.6350 4.6369 4.9936 5.0073 k = 0.2868 0.2846 0.2826 ( 2692 PWs) bands (ev): -48.4645 -48.4645 -27.2641 -27.2591 -26.7649 -26.7609 -26.7152 -26.7053 -18.1342 -18.1342 -17.6029 -17.6011 -17.2663 -17.2663 -1.0682 -1.0608 -0.4870 -0.4688 -0.1844 -0.1670 0.3088 0.3141 0.5808 0.5813 1.3509 1.3595 1.4078 1.4159 1.8536 1.8827 2.4585 2.4696 4.4152 4.4162 4.4304 4.4576 4.6287 4.6305 4.9946 5.0080 k = 0.2794 0.2773 0.2753 ( 2692 PWs) bands (ev): -48.4646 -48.4646 -27.2638 -27.2587 -26.7646 -26.7605 -26.7149 -26.7049 -18.1454 -18.1454 -17.5993 -17.5975 -17.2589 -17.2588 -1.0674 -1.0600 -0.4843 -0.4660 -0.1788 -0.1614 0.3504 0.3566 0.5501 0.5501 1.3301 1.3378 1.4236 1.4309 1.8488 1.8784 2.4581 2.4698 4.4102 4.4112 4.4272 4.4542 4.6225 4.6243 4.9956 5.0086 k = 0.2721 0.2700 0.2681 ( 2698 PWs) bands (ev): -48.4646 -48.4646 -27.2635 -27.2584 -26.7642 -26.7602 -26.7147 -26.7046 -18.1567 -18.1567 -17.5953 -17.5934 -17.2518 -17.2518 -1.0659 -1.0583 -0.4813 -0.4629 -0.1735 -0.1560 0.3909 0.3984 0.5200 0.5210 1.3085 1.3155 1.4400 1.4467 1.8441 1.8740 2.4565 2.4687 4.4058 4.4068 4.4248 4.4517 4.6165 4.6182 4.9966 5.0092 k = 0.2647 0.2627 0.2608 ( 2707 PWs) bands (ev): -48.4647 -48.4647 -27.2633 -27.2581 -26.7639 -26.7598 -26.7144 -26.7043 -18.1681 -18.1681 -17.5909 -17.5890 -17.2451 -17.2450 -1.0635 -1.0558 -0.4779 -0.4594 -0.1685 -0.1510 0.4290 0.4392 0.4911 0.4944 1.2860 1.2924 1.4572 1.4634 1.8394 1.8696 2.4538 2.4666 4.4020 4.4030 4.4231 4.4499 4.6107 4.6123 4.9975 5.0098 k = 0.2574 0.2555 0.2536 ( 2707 PWs) bands (ev): -48.4648 -48.4648 -27.2629 -27.2578 -26.7635 -26.7595 -26.7141 -26.7040 -18.1795 -18.1795 -17.5861 -17.5843 -17.2386 -17.2386 -1.0604 -1.0526 -0.4743 -0.4557 -0.1638 -0.1463 0.4510 0.4634 0.4791 0.4841 1.2629 1.2687 1.4753 1.4808 1.8347 1.8653 2.4501 2.4634 4.3989 4.3999 4.4222 4.4488 4.6051 4.6066 4.9985 5.0104 k = 0.2500 0.2482 0.2463 ( 2704 PWs) bands (ev): -48.4648 -48.4648 -27.2626 -27.2574 -26.7631 -26.7590 -26.7138 -26.7036 -18.1909 -18.1909 -17.5809 -17.5791 -17.2326 -17.2326 -1.0565 -1.0486 -0.4704 -0.4516 -0.1595 -0.1419 0.4332 0.4370 0.5137 0.5177 1.2390 1.2444 1.4942 1.4991 1.8302 1.8610 2.4453 2.4592 4.3964 4.3975 4.4221 4.4485 4.5997 4.6012 4.9994 5.0109 k = 0.2426 0.2409 0.2391 ( 2701 PWs) bands (ev): -48.4649 -48.4649 -27.2622 -27.2571 -26.7627 -26.7587 -26.7134 -26.7033 -18.2022 -18.2022 -17.5754 -17.5736 -17.2269 -17.2269 -1.0518 -1.0439 -0.4662 -0.4473 -0.1555 -0.1378 0.4097 0.4119 0.5489 0.5551 1.2146 1.2194 1.5140 1.5184 1.8259 1.8569 2.4396 2.4539 4.3947 4.3958 4.4228 4.4490 4.5946 4.5960 5.0004 5.0114 k = 0.2353 0.2336 0.2318 ( 2707 PWs) bands (ev): -48.4650 -48.4650 -27.2619 -27.2568 -26.7624 -26.7583 -26.7131 -26.7030 -18.2136 -18.2136 -17.5695 -17.5677 -17.2217 -17.2216 -1.0464 -1.0385 -0.4618 -0.4428 -0.1518 -0.1341 0.3866 0.3882 0.5835 0.5909 1.1895 1.1939 1.5348 1.5385 1.8217 1.8529 2.4329 2.4477 4.3936 4.3947 4.4242 4.4501 4.5897 4.5910 5.0013 5.0118 k = 0.2279 0.2263 0.2246 ( 2701 PWs) bands (ev): -48.4650 -48.4650 -27.2615 -27.2564 -26.7619 -26.7579 -26.7127 -26.7027 -18.2249 -18.2249 -17.5633 -17.5615 -17.2168 -17.2168 -1.0404 -1.0323 -0.4571 -0.4380 -0.1485 -0.1307 0.3646 0.3659 0.6168 0.6252 1.1638 1.1679 1.5566 1.5596 1.8178 1.8491 2.4254 2.4407 4.3933 4.3944 4.4263 4.4519 4.5852 4.5864 5.0022 5.0123 k = 0.2206 0.2190 0.2174 ( 2701 PWs) bands (ev): -48.4651 -48.4651 -27.2612 -27.2561 -26.7615 -26.7575 -26.7123 -26.7025 -18.2360 -18.2360 -17.5568 -17.5550 -17.2124 -17.2123 -1.0336 -1.0256 -0.4523 -0.4330 -0.1456 -0.1277 0.3440 0.3451 0.6486 0.6577 1.1376 1.1413 1.5793 1.5817 1.8141 1.8455 2.4169 2.4327 4.3936 4.3947 4.4290 4.4544 4.5810 4.5820 5.0031 5.0126 k = 0.2132 0.2117 0.2101 ( 2695 PWs) bands (ev): -48.4651 -48.4651 -27.2608 -27.2558 -26.7611 -26.7571 -26.7120 -26.7022 -18.2471 -18.2471 -17.5499 -17.5482 -17.2084 -17.2083 -1.0262 -1.0182 -0.4472 -0.4278 -0.1430 -0.1251 0.3248 0.3258 0.6786 0.6885 1.1109 1.1143 1.6030 1.6047 1.8108 1.8422 2.4077 2.4239 4.3946 4.3957 4.4324 4.4575 4.5770 4.5780 5.0039 5.0130 k = 0.2059 0.2044 0.2029 ( 2695 PWs) bands (ev): -48.4652 -48.4652 -27.2604 -27.2555 -26.7607 -26.7568 -26.7116 -26.7019 -18.2581 -18.2581 -17.5428 -17.5410 -17.2048 -17.2047 -1.0183 -1.0102 -0.4421 -0.4225 -0.1408 -0.1228 0.3071 0.3080 0.7069 0.7174 1.0837 1.0868 1.6276 1.6287 1.8078 1.8391 2.3977 2.4143 4.3963 4.3974 4.4364 4.4612 4.5735 4.5743 5.0048 5.0134 k = 0.1985 0.1971 0.1956 ( 2695 PWs) bands (ev): -48.4652 -48.4652 -27.2600 -27.2552 -26.7603 -26.7564 -26.7112 -26.7017 -18.2689 -18.2689 -17.5353 -17.5336 -17.2017 -17.2016 -1.0098 -1.0017 -0.4368 -0.4170 -0.1390 -0.1209 0.2908 0.2917 0.7333 0.7444 1.0561 1.0589 1.6531 1.6536 1.8052 1.8365 2.3870 2.4040 4.3986 4.3997 4.4410 4.4654 4.5702 4.5709 5.0057 5.0137 k = 0.1912 0.1898 0.1884 ( 2689 PWs) bands (ev): -48.4653 -48.4653 -27.2597 -27.2549 -26.7599 -26.7561 -26.7107 -26.7014 -18.2795 -18.2795 -17.5276 -17.5259 -17.1990 -17.1989 -1.0007 -0.9927 -0.4313 -0.4114 -0.1376 -0.1194 0.2761 0.2769 0.7579 0.7695 1.0282 1.0307 1.6793 1.6794 1.8031 1.8342 2.3756 2.3930 4.4014 4.4025 4.4460 4.4701 4.5674 4.5679 5.0067 5.0141 k = 0.1838 0.1825 0.1811 ( 2689 PWs) bands (ev): -48.4654 -48.4654 -27.2593 -27.2546 -26.7595 -26.7558 -26.7103 -26.7012 -18.2899 -18.2899 -17.5196 -17.5179 -17.1969 -17.1967 -0.9913 -0.9833 -0.4257 -0.4057 -0.1366 -0.1183 0.2629 0.2638 0.7807 0.7927 1.0000 1.0022 1.7060 1.7061 1.8015 1.8323 2.3635 2.3813 4.4047 4.4058 4.4516 4.4752 4.5648 4.5652 5.0077 5.0145 k = 0.1765 0.1752 0.1739 ( 2683 PWs) bands (ev): -48.4654 -48.4654 -27.2589 -27.2543 -26.7590 -26.7554 -26.7099 -26.7010 -18.3001 -18.3001 -17.5114 -17.5097 -17.1951 -17.1950 -0.9814 -0.9735 -0.4201 -0.3999 -0.1361 -0.1176 0.2513 0.2522 0.8018 0.8140 0.9715 0.9735 1.7332 1.7333 1.8007 1.8309 2.3509 2.3690 4.4085 4.4096 4.4575 4.4807 4.5627 4.5629 5.0088 5.0149 k = 0.1691 0.1679 0.1666 ( 2683 PWs) bands (ev): -48.4655 -48.4655 -27.2585 -27.2541 -26.7586 -26.7551 -26.7095 -26.7008 -18.3100 -18.3100 -17.5030 -17.5013 -17.1939 -17.1937 -0.9712 -0.9634 -0.4144 -0.3940 -0.1359 -0.1173 0.2412 0.2421 0.8211 0.8334 0.9430 0.9446 1.7601 1.7609 1.8013 1.8300 2.3376 2.3561 4.4126 4.4138 4.4638 4.4866 4.5608 4.5609 5.0099 5.0155 k = 0.1618 0.1606 0.1594 ( 2677 PWs) bands (ev): -48.4655 -48.4655 -27.2581 -27.2538 -26.7582 -26.7548 -26.7091 -26.7006 -18.3197 -18.3197 -17.4943 -17.4926 -17.1931 -17.1929 -0.9607 -0.9531 -0.4085 -0.3880 -0.1361 -0.1174 0.2326 0.2337 0.8388 0.8507 0.9147 0.9156 1.7834 1.7891 1.8063 1.8296 2.3238 2.3426 4.4171 4.4182 4.4704 4.4927 4.5593 4.5593 5.0113 5.0161 k = 0.1544 0.1533 0.1521 ( 2689 PWs) bands (ev): -48.4656 -48.4656 -27.2578 -27.2536 -26.7578 -26.7545 -26.7087 -26.7005 -18.3291 -18.3291 -17.4854 -17.4838 -17.1928 -17.1926 -0.9501 -0.9425 -0.4026 -0.3819 -0.1369 -0.1180 0.2256 0.2267 0.8550 0.8640 0.8864 0.8887 1.7935 1.8175 1.8253 1.8298 2.3096 2.3287 4.4218 4.4230 4.4772 4.4990 4.5580 4.5582 5.0127 5.0169 k = 0.1471 0.1460 0.1449 ( 2689 PWs) bands (ev): -48.4656 -48.4656 -27.2575 -27.2534 -26.7574 -26.7542 -26.7083 -26.7004 -18.3382 -18.3382 -17.4764 -17.4748 -17.1930 -17.1928 -0.9393 -0.9319 -0.3966 -0.3758 -0.1380 -0.1189 0.2200 0.2212 0.8523 0.8574 0.8697 0.8862 1.7966 1.8306 1.8461 1.8519 2.2948 2.3143 4.4267 4.4278 4.4842 4.5054 4.5570 4.5574 5.0144 5.0179 k = 0.1397 0.1387 0.1377 ( 2689 PWs) bands (ev): -48.4657 -48.4657 -27.2571 -27.2532 -26.7570 -26.7540 -26.7079 -26.7003 -18.3470 -18.3470 -17.4672 -17.4657 -17.1937 -17.1935 -0.9283 -0.9211 -0.3905 -0.3695 -0.1395 -0.1203 0.2159 0.2172 0.8250 0.8284 0.8831 0.8978 1.7990 1.8320 1.8746 1.8799 2.2797 2.2995 4.4316 4.4327 4.4912 4.5119 4.5564 4.5569 5.0163 5.0190 k = 0.1324 0.1314 0.1304 ( 2683 PWs) bands (ev): -48.4657 -48.4657 -27.2567 -27.2530 -26.7567 -26.7537 -26.7075 -26.7002 -18.3554 -18.3554 -17.4579 -17.4563 -17.1948 -17.1946 -0.9174 -0.9103 -0.3843 -0.3631 -0.1415 -0.1221 0.2133 0.2146 0.7966 0.7995 0.8953 0.9094 1.8016 1.8341 1.9029 1.9080 2.2641 2.2843 4.4364 4.4376 4.4983 4.5184 4.5560 4.5568 5.0185 5.0205 k = 0.1250 0.1241 0.1232 ( 2689 PWs) bands (ev): -48.4658 -48.4658 -27.2564 -27.2528 -26.7563 -26.7535 -26.7071 -26.7001 -18.3635 -18.3635 -17.4484 -17.4469 -17.1965 -17.1962 -0.9065 -0.8997 -0.3780 -0.3566 -0.1439 -0.1244 0.2119 0.2134 0.7681 0.7708 0.9063 0.9200 1.8048 1.8368 1.9309 1.9359 2.2483 2.2687 4.4412 4.4424 4.5054 4.5249 4.5560 4.5569 5.0210 5.0222 k = 0.1176 0.1168 0.1159 ( 2695 PWs) bands (ev): -48.4658 -48.4658 -27.2561 -27.2527 -26.7560 -26.7533 -26.7067 -26.7000 -18.3713 -18.3713 -17.4389 -17.4374 -17.1986 -17.1983 -0.8958 -0.8892 -0.3715 -0.3500 -0.1468 -0.1271 0.2120 0.2136 0.7397 0.7424 0.9162 0.9295 1.8086 1.8403 1.9584 1.9633 2.2321 2.2528 4.4458 4.4470 4.5123 4.5312 4.5562 4.5573 5.0239 5.0242 k = 0.1103 0.1095 0.1087 ( 2695 PWs) bands (ev): -48.4658 -48.4658 -27.2558 -27.2525 -26.7556 -26.7531 -26.7063 -26.7000 -18.3786 -18.3786 -17.4292 -17.4278 -17.2011 -17.2008 -0.8852 -0.8789 -0.3648 -0.3432 -0.1501 -0.1302 0.2134 0.2150 0.7117 0.7143 0.9252 0.9380 1.8132 1.8445 1.9853 1.9900 2.2157 2.2367 4.4502 4.4513 4.5191 4.5373 4.5567 4.5579 5.0266 5.0272 k = 0.1029 0.1022 0.1014 ( 2695 PWs) bands (ev): -48.4659 -48.4659 -27.2554 -27.2524 -26.7553 -26.7529 -26.7059 -26.7000 -18.3855 -18.3855 -17.4195 -17.4181 -17.2041 -17.2038 -0.8749 -0.8689 -0.3580 -0.3363 -0.1539 -0.1338 0.2160 0.2178 0.6840 0.6866 0.9333 0.9456 1.8184 1.8494 2.0113 2.0160 2.1990 2.2203 4.4542 4.4554 4.5256 4.5431 4.5574 4.5588 5.0294 5.0308 k = 0.0956 0.0949 0.0942 ( 2695 PWs) bands (ev): -48.4659 -48.4659 -27.2551 -27.2523 -26.7550 -26.7527 -26.7056 -26.7000 -18.3920 -18.3920 -17.4097 -17.4084 -17.2076 -17.2072 -0.8649 -0.8592 -0.3510 -0.3292 -0.1580 -0.1377 0.2198 0.2217 0.6567 0.6593 0.9406 0.9523 1.8244 1.8550 2.0363 2.0409 2.1822 2.2038 4.4579 4.4590 4.5318 4.5486 4.5584 4.5599 5.0327 5.0350 k = 0.0882 0.0876 0.0869 ( 2701 PWs) bands (ev): -48.4660 -48.4660 -27.2549 -27.2522 -26.7547 -26.7526 -26.7052 -26.7000 -18.3981 -18.3981 -17.4000 -17.3986 -17.2115 -17.2111 -0.8554 -0.8500 -0.3439 -0.3219 -0.1627 -0.1422 0.2247 0.2268 0.6299 0.6325 0.9472 0.9582 1.8311 1.8614 2.0602 2.0647 2.1653 2.1871 4.4611 4.4622 4.5376 4.5537 4.5595 4.5612 5.0364 5.0396 k = 0.0809 0.0803 0.0797 ( 2701 PWs) bands (ev): -48.4660 -48.4660 -27.2546 -27.2521 -26.7544 -26.7525 -26.7048 -26.7000 -18.4038 -18.4038 -17.3902 -17.3889 -17.2159 -17.2154 -0.8463 -0.8413 -0.3365 -0.3145 -0.1677 -0.1471 0.2308 0.2330 0.6036 0.6063 0.9531 0.9634 1.8386 1.8686 2.0828 2.0872 2.1484 2.1703 4.4639 4.4650 4.5430 4.5585 4.5608 4.5626 5.0407 5.0447 k = 0.0735 0.0730 0.0725 ( 2698 PWs) bands (ev): -48.4660 -48.4660 -27.2543 -27.2520 -26.7541 -26.7523 -26.7045 -26.7000 -18.4090 -18.4090 -17.3804 -17.3792 -17.2206 -17.2201 -0.8377 -0.8331 -0.3289 -0.3068 -0.1732 -0.1523 0.2380 0.2403 0.5780 0.5807 0.9583 0.9679 1.8468 1.8765 2.1036 2.1083 2.1319 2.1535 4.4663 4.4673 4.5480 4.5622 4.5627 4.5641 5.0454 5.0504 k = 0.0662 0.0657 0.0652 ( 2692 PWs) bands (ev): -48.4660 -48.4660 -27.2540 -27.2520 -26.7538 -26.7522 -26.7041 -26.7001 -18.4137 -18.4137 -17.3707 -17.3695 -17.2258 -17.2253 -0.8298 -0.8255 -0.3212 -0.2990 -0.1790 -0.1580 0.2463 0.2486 0.5530 0.5558 0.9630 0.9718 1.8558 1.8851 2.1114 2.1267 2.1279 2.1367 4.4682 4.4691 4.5524 4.5637 4.5657 4.5665 5.0508 5.0566 k = 0.0588 0.0584 0.0580 ( 2689 PWs) bands (ev): -48.4661 -48.4661 -27.2537 -27.2519 -26.7536 -26.7521 -26.7037 -26.7002 -18.4179 -18.4179 -17.3610 -17.3598 -17.2314 -17.2308 -0.8224 -0.8186 -0.3133 -0.2910 -0.1853 -0.1640 0.2555 0.2580 0.5287 0.5316 0.9672 0.9751 1.8655 1.8945 2.0959 2.1199 2.1433 2.1458 4.4698 4.4705 4.5564 4.5652 4.5674 4.5697 5.0566 5.0633 k = 0.0515 0.0511 0.0507 ( 2695 PWs) bands (ev): -48.4661 -48.4661 -27.2535 -27.2519 -26.7534 -26.7521 -26.7034 -26.7003 -18.4217 -18.4217 -17.3514 -17.3503 -17.2373 -17.2367 -0.8158 -0.8124 -0.3052 -0.2828 -0.1919 -0.1705 0.2656 0.2682 0.5051 0.5081 0.9709 0.9779 1.8759 1.9045 2.0792 2.1032 2.1595 2.1619 4.4709 4.4716 4.5598 4.5667 4.5691 4.5724 5.0630 5.0706 k = 0.0441 0.0438 0.0435 ( 2707 PWs) bands (ev): -48.4661 -48.4661 -27.2534 -27.2520 -26.7532 -26.7521 -26.7031 -26.7004 -18.4250 -18.4250 -17.3420 -17.3409 -17.2437 -17.2430 -0.8100 -0.8070 -0.2970 -0.2746 -0.1989 -0.1773 0.2768 0.2795 0.4823 0.4853 0.9740 0.9801 1.8870 1.9152 2.0624 2.0866 2.1738 2.1760 4.4717 4.4723 4.5627 4.5682 4.5708 4.5747 5.0700 5.0783 k = 0.0368 0.0365 0.0362 ( 2707 PWs) bands (ev): -48.4661 -48.4661 -27.2532 -27.2520 -26.7530 -26.7521 -26.7028 -26.7006 -18.4278 -18.4278 -17.3326 -17.3315 -17.2503 -17.2497 -0.8049 -0.8024 -0.2886 -0.2662 -0.2062 -0.1845 0.2889 0.2917 0.4603 0.4634 0.9768 0.9819 1.8988 1.9267 2.0457 2.0702 2.1863 2.1882 4.4722 4.4727 4.5651 4.5695 4.5724 4.5764 5.0775 5.0866 k = 0.0294 0.0292 0.0290 ( 2713 PWs) bands (ev): -48.4661 -48.4661 -27.2530 -27.2521 -26.7528 -26.7521 -26.7026 -26.7007 -18.4301 -18.4301 -17.3234 -17.3224 -17.2573 -17.2566 -0.8006 -0.7986 -0.2802 -0.2578 -0.2138 -0.1919 0.3020 0.3049 0.4392 0.4423 0.9791 0.9832 1.9112 1.9387 2.0293 2.0541 2.1967 2.1982 4.4726 4.4729 4.5672 4.5706 4.5739 4.5776 5.0854 5.0953 k = 0.0221 0.0219 0.0217 ( 2738 PWs) bands (ev): -48.4661 -48.4661 -27.2529 -27.2522 -26.7527 -26.7522 -26.7024 -26.7010 -18.4319 -18.4319 -17.3144 -17.3134 -17.2647 -17.2640 -0.7973 -0.7958 -0.2717 -0.2493 -0.2216 -0.1996 0.3160 0.3189 0.4189 0.4220 0.9810 0.9841 1.9242 1.9514 2.0131 2.0382 2.2049 2.2060 4.4727 4.4730 4.5688 4.5714 4.5753 4.5783 5.0939 5.1044 k = 0.0147 0.0146 0.0145 ( 2735 PWs) bands (ev): -48.4661 -48.4661 -27.2527 -27.2523 -26.7526 -26.7522 -26.7021 -26.7012 -18.4332 -18.4332 -17.3055 -17.3046 -17.2723 -17.2715 -0.7947 -0.7937 -0.2632 -0.2408 -0.2297 -0.2076 0.3309 0.3339 0.3995 0.4026 0.9825 0.9846 1.9378 1.9646 1.9972 2.0227 2.2109 2.2117 4.4728 4.4730 4.5701 4.5718 4.5765 4.5787 5.1027 5.1139 k = 0.0074 0.0073 0.0072 ( 2741 PWs) bands (ev): -48.4661 -48.4661 -27.2526 -27.2524 -26.7525 -26.7523 -26.7019 -26.7014 -18.4340 -18.4340 -17.2969 -17.2960 -17.2803 -17.2794 -0.7931 -0.7926 -0.2547 -0.2379 -0.2324 -0.2157 0.3466 0.3497 0.3810 0.3841 0.9836 0.9846 1.9519 1.9784 1.9817 2.0075 2.2146 2.2149 4.4729 4.4730 4.5711 4.5719 4.5775 4.5786 5.1119 5.1237 k = 0.0000 0.0000 0.0000 ( 2735 PWs) bands (ev): -48.4661 -48.4661 -27.2525 -27.2525 -26.7524 -26.7524 -26.7016 -26.7016 -18.4342 -18.4342 -17.2884 -17.2884 -17.2876 -17.2876 -0.7924 -0.7924 -0.2462 -0.2462 -0.2240 -0.2240 0.3633 0.3633 0.3665 0.3665 0.9843 0.9843 1.9666 1.9666 1.9927 1.9927 2.2159 2.2159 4.4729 4.4729 4.5717 4.5717 4.5782 4.5782 5.1215 5.1215 k = 0.0000 0.0000 0.0000 ( 2735 PWs) bands (ev): -48.4661 -48.4661 -27.2525 -27.2525 -26.7524 -26.7524 -26.7016 -26.7016 -18.4342 -18.4342 -17.2884 -17.2884 -17.2876 -17.2876 -0.7924 -0.7924 -0.2462 -0.2462 -0.2240 -0.2240 0.3633 0.3633 0.3665 0.3665 0.9843 0.9843 1.9666 1.9666 1.9927 1.9927 2.2159 2.2159 4.4729 4.4729 4.5717 4.5717 4.5782 4.5782 5.1215 5.1215 k = 0.0089-0.0001-0.0089 ( 2729 PWs) bands (ev): -48.4661 -48.4661 -27.2525 -27.2524 -26.7524 -26.7523 -26.7016 -26.7016 -18.4340 -18.4340 -17.2886 -17.2885 -17.2877 -17.2877 -0.7925 -0.7922 -0.2458 -0.2457 -0.2236 -0.2234 0.3625 0.3630 0.3660 0.3661 0.9849 0.9853 1.9654 1.9658 1.9918 1.9918 2.2158 2.2160 4.4728 4.4731 4.5713 4.5713 4.5779 4.5779 5.1218 5.1218 k = 0.0177-0.0001-0.0179 ( 2723 PWs) bands (ev): -48.4661 -48.4661 -27.2526 -27.2523 -26.7525 -26.7522 -26.7016 -26.7016 -18.4333 -18.4333 -17.2891 -17.2890 -17.2879 -17.2879 -0.7926 -0.7919 -0.2444 -0.2444 -0.2224 -0.2219 0.3597 0.3601 0.3655 0.3662 0.9871 0.9878 1.9623 1.9631 1.9891 1.9891 2.2155 2.2160 4.4726 4.4732 4.5699 4.5701 4.5770 4.5773 5.1225 5.1227 k = 0.0266-0.0002-0.0268 ( 2717 PWs) bands (ev): -48.4661 -48.4661 -27.2527 -27.2523 -26.7526 -26.7522 -26.7016 -26.7016 -18.4321 -18.4321 -17.2901 -17.2901 -17.2881 -17.2880 -0.7926 -0.7916 -0.2422 -0.2422 -0.2203 -0.2195 0.3543 0.3547 0.3657 0.3670 0.9907 0.9917 1.9568 1.9579 1.9850 1.9852 2.2152 2.2159 4.4724 4.4732 4.5672 4.5679 4.5759 4.5766 5.1235 5.1240 k = 0.0355-0.0003-0.0357 ( 2713 PWs) bands (ev): -48.4661 -48.4661 -27.2528 -27.2522 -26.7528 -26.7522 -26.7017 -26.7017 -18.4304 -18.4304 -17.2917 -17.2916 -17.2882 -17.2881 -0.7926 -0.7912 -0.2393 -0.2392 -0.2174 -0.2163 0.3466 0.3471 0.3663 0.3682 0.9955 0.9969 1.9485 1.9498 1.9803 1.9807 2.2149 2.2158 4.4722 4.4731 4.5631 4.5643 4.5750 4.5761 5.1243 5.1256 k = 0.0443-0.0003-0.0446 ( 2711 PWs) bands (ev): -48.4661 -48.4661 -27.2529 -27.2522 -26.7529 -26.7521 -26.7017 -26.7017 -18.4282 -18.4282 -17.2937 -17.2936 -17.2884 -17.2882 -0.7924 -0.7908 -0.2358 -0.2357 -0.2137 -0.2122 0.3371 0.3376 0.3673 0.3698 1.0015 1.0032 1.9371 1.9386 1.9751 1.9760 2.2145 2.2157 4.4719 4.4729 4.5578 4.5597 4.5743 4.5758 5.1250 5.1270 k = 0.0532-0.0004-0.0536 ( 2705 PWs) bands (ev): -48.4661 -48.4661 -27.2530 -27.2523 -26.7531 -26.7522 -26.7018 -26.7018 -18.4256 -18.4256 -17.2961 -17.2961 -17.2886 -17.2883 -0.7921 -0.7902 -0.2319 -0.2317 -0.2092 -0.2073 0.3258 0.3265 0.3689 0.3719 1.0083 1.0104 1.9229 1.9244 1.9698 1.9711 2.2142 2.2156 4.4715 4.4723 4.5515 4.5541 4.5737 4.5755 5.1253 5.1280 k = 0.0620-0.0005-0.0625 ( 2705 PWs) bands (ev): -48.4661 -48.4661 -27.2532 -27.2523 -26.7532 -26.7522 -26.7019 -26.7019 -18.4226 -18.4226 -17.2990 -17.2990 -17.2888 -17.2885 -0.7917 -0.7894 -0.2278 -0.2275 -0.2040 -0.2015 0.3132 0.3141 0.3709 0.3745 1.0158 1.0182 1.9061 1.9077 1.9642 1.9660 2.2139 2.2156 4.4709 4.4713 4.5443 4.5479 4.5733 4.5754 5.1252 5.1287 k = 0.0709-0.0005-0.0714 ( 2707 PWs) bands (ev): -48.4661 -48.4661 -27.2534 -27.2524 -26.7535 -26.7523 -26.7020 -26.7020 -18.4191 -18.4191 -17.3023 -17.3023 -17.2890 -17.2887 -0.7911 -0.7885 -0.2237 -0.2233 -0.1979 -0.1949 0.2994 0.3006 0.3735 0.3777 1.0237 1.0264 1.8871 1.8888 1.9583 1.9606 2.2138 2.2158 4.4698 4.4701 4.5365 4.5413 4.5730 4.5754 5.1249 5.1290 k = 0.0798-0.0006-0.0804 ( 2703 PWs) bands (ev): -48.4660 -48.4660 -27.2536 -27.2524 -26.7537 -26.7523 -26.7022 -26.7022 -18.4151 -18.4151 -17.3061 -17.3060 -17.2892 -17.2889 -0.7903 -0.7875 -0.2200 -0.2195 -0.1912 -0.1875 0.2848 0.2864 0.3768 0.3817 1.0318 1.0349 1.8662 1.8681 1.9520 1.9549 2.2140 2.2162 4.4675 4.4688 4.5283 4.5347 4.5730 4.5756 5.1241 5.1288 k = 0.0886-0.0007-0.0893 ( 2700 PWs) bands (ev): -48.4660 -48.4660 -27.2538 -27.2525 -26.7539 -26.7524 -26.7023 -26.7023 -18.4107 -18.4107 -17.3102 -17.3102 -17.2894 -17.2891 -0.7893 -0.7862 -0.2167 -0.2162 -0.1838 -0.1795 0.2695 0.2715 0.3809 0.3863 1.0400 1.0434 1.8438 1.8459 1.9454 1.9489 2.2143 2.2168 4.4643 4.4669 4.5201 4.5283 4.5731 4.5760 5.1229 5.1282 k = 0.0975-0.0007-0.0982 ( 2700 PWs) bands (ev): -48.4660 -48.4660 -27.2540 -27.2526 -26.7541 -26.7526 -26.7025 -26.7025 -18.4060 -18.4060 -17.3147 -17.3147 -17.2897 -17.2893 -0.7881 -0.7847 -0.2143 -0.2137 -0.1759 -0.1709 0.2539 0.2565 0.3858 0.3919 1.0479 1.0517 1.8202 1.8225 1.9386 1.9425 2.2150 2.2177 4.4600 4.4642 4.5122 4.5225 4.5736 4.5766 5.1214 5.1272 k = 0.1064-0.0008-0.1071 ( 2696 PWs) bands (ev): -48.4660 -48.4660 -27.2542 -27.2527 -26.7544 -26.7527 -26.7026 -26.7026 -18.4008 -18.4008 -17.3196 -17.3196 -17.2900 -17.2896 -0.7867 -0.7830 -0.2127 -0.2121 -0.1677 -0.1620 0.2382 0.2415 0.3917 0.3984 1.0556 1.0597 1.7958 1.7983 1.9315 1.9360 2.2161 2.2190 4.4544 4.4602 4.5050 4.5175 4.5743 4.5775 5.1193 5.1257 k = 0.1152-0.0009-0.1161 ( 2690 PWs) bands (ev): -48.4659 -48.4659 -27.2544 -27.2528 -26.7546 -26.7528 -26.7028 -26.7028 -18.3953 -18.3953 -17.3248 -17.3248 -17.2903 -17.2898 -0.7851 -0.7811 -0.2122 -0.2116 -0.1596 -0.1530 0.2229 0.2270 0.3986 0.4059 1.0627 1.0672 1.7708 1.7736 1.9242 1.9293 2.2175 2.2206 4.4477 4.4548 4.4990 4.5134 4.5753 4.5786 5.1169 5.1237 k = 0.1241-0.0009-0.1250 ( 2696 PWs) bands (ev): -48.4659 -48.4659 -27.2547 -27.2530 -26.7549 -26.7530 -26.7031 -26.7030 -18.3894 -18.3894 -17.3304 -17.3304 -17.2906 -17.2901 -0.7833 -0.7790 -0.2129 -0.2122 -0.1518 -0.1442 0.2081 0.2131 0.4066 0.4144 1.0693 1.0742 1.7456 1.7487 1.9169 1.9226 2.2193 2.2226 4.4398 4.4479 4.4944 4.5101 4.5767 4.5801 5.1139 5.1212 k = 0.1329-0.0010-0.1339 ( 2702 PWs) bands (ev): -48.4659 -48.4659 -27.2550 -27.2532 -26.7552 -26.7533 -26.7033 -26.7032 -18.3831 -18.3831 -17.3363 -17.3363 -17.2910 -17.2905 -0.7813 -0.7768 -0.2148 -0.2141 -0.1447 -0.1360 0.1941 0.2002 0.4156 0.4239 1.0753 1.0805 1.7204 1.7238 1.9097 1.9158 2.2215 2.2250 4.4311 4.4397 4.4909 4.5075 4.5784 4.5820 5.1104 5.1182 k = 0.1418-0.0011-0.1429 ( 2700 PWs) bands (ev): -48.4658 -48.4658 -27.2552 -27.2534 -26.7555 -26.7535 -26.7035 -26.7034 -18.3765 -18.3765 -17.3425 -17.3424 -17.2913 -17.2908 -0.7792 -0.7744 -0.2181 -0.2172 -0.1385 -0.1288 0.1815 0.1887 0.4258 0.4346 1.0806 1.0862 1.6955 1.6992 1.9025 1.9092 2.2242 2.2278 4.4219 4.4306 4.4884 4.5056 4.5805 4.5841 5.1065 5.1146 k = 0.1507-0.0011-0.1518 ( 2708 PWs) bands (ev): -48.4658 -48.4658 -27.2555 -27.2536 -26.7559 -26.7537 -26.7038 -26.7037 -18.3697 -18.3697 -17.3489 -17.3489 -17.2917 -17.2911 -0.7771 -0.7720 -0.2227 -0.2217 -0.1338 -0.1228 0.1704 0.1789 0.4369 0.4462 1.0853 1.0912 1.6710 1.6751 1.8956 1.9028 2.2273 2.2311 4.4124 4.4210 4.4865 4.5040 4.5829 4.5867 5.1020 5.1105 k = 0.1595-0.0012-0.1607 ( 2710 PWs) bands (ev): -48.4657 -48.4657 -27.2558 -27.2538 -26.7562 -26.7540 -26.7040 -26.7039 -18.3625 -18.3625 -17.3557 -17.3556 -17.2921 -17.2915 -0.7750 -0.7696 -0.2286 -0.2273 -0.1309 -0.1186 0.1613 0.1711 0.4491 0.4587 1.0893 1.0957 1.6473 1.6518 1.8889 1.8967 2.2309 2.2347 4.4027 4.4112 4.4851 4.5028 4.5857 4.5895 5.0970 5.1059 k = 0.1684-0.0012-0.1697 ( 2712 PWs) bands (ev): -48.4657 -48.4657 -27.2561 -27.2540 -26.7565 -26.7542 -26.7043 -26.7041 -18.3551 -18.3551 -17.3626 -17.3626 -17.2925 -17.2919 -0.7729 -0.7672 -0.2356 -0.2341 -0.1299 -0.1165 0.1544 0.1654 0.4620 0.4721 1.0929 1.0996 1.6245 1.6293 1.8827 1.8909 2.2349 2.2387 4.3932 4.4015 4.4840 4.5019 4.5889 4.5928 5.0914 5.1007 k = 0.1773-0.0013-0.1786 ( 2714 PWs) bands (ev): -48.4657 -48.4657 -27.2564 -27.2542 -26.7569 -26.7545 -26.7045 -26.7044 -18.3474 -18.3474 -17.3698 -17.3698 -17.2929 -17.2922 -0.7710 -0.7650 -0.2438 -0.2420 -0.1311 -0.1167 0.1498 0.1619 0.4758 0.4862 1.0961 1.1031 1.6029 1.6080 1.8768 1.8855 2.2393 2.2431 4.3839 4.3921 4.4831 4.5012 4.5924 4.5963 5.0853 5.0949 k = 0.1861-0.0014-0.1875 ( 2712 PWs) bands (ev): -48.4656 -48.4656 -27.2567 -27.2545 -26.7572 -26.7548 -26.7047 -26.7046 -18.3395 -18.3395 -17.3771 -17.3771 -17.2933 -17.2926 -0.7694 -0.7631 -0.2529 -0.2508 -0.1345 -0.1193 0.1474 0.1604 0.4902 0.5009 1.0991 1.1065 1.5824 1.5880 1.8713 1.8805 2.2441 2.2479 4.3750 4.3830 4.4824 4.5007 4.5963 4.6002 5.0787 5.0885 k = 0.1950-0.0014-0.1964 ( 2708 PWs) bands (ev): -48.4656 -48.4656 -27.2570 -27.2547 -26.7575 -26.7551 -26.7050 -26.7048 -18.3315 -18.3315 -17.3847 -17.3847 -17.2936 -17.2930 -0.7681 -0.7616 -0.2627 -0.2602 -0.1399 -0.1240 0.1470 0.1607 0.5050 0.5160 1.1020 1.1097 1.5634 1.5693 1.8664 1.8760 2.2492 2.2530 4.3666 4.3744 4.4819 4.5003 4.6005 4.6044 5.0714 5.0816 k = 0.2039-0.0015-0.2054 ( 2706 PWs) bands (ev): -48.4655 -48.4655 -27.2573 -27.2550 -26.7579 -26.7554 -26.7052 -26.7050 -18.3232 -18.3232 -17.3923 -17.3923 -17.2940 -17.2934 -0.7674 -0.7605 -0.2732 -0.2703 -0.1470 -0.1308 0.1481 0.1623 0.5202 0.5313 1.1051 1.1131 1.5460 1.5521 1.8620 1.8719 2.2547 2.2584 4.3588 4.3665 4.4815 4.5001 4.6049 4.6089 5.0637 5.0740 k = 0.2127-0.0016-0.2143 ( 2704 PWs) bands (ev): -48.4655 -48.4655 -27.2576 -27.2552 -26.7582 -26.7557 -26.7055 -26.7053 -18.3149 -18.3149 -17.4001 -17.4001 -17.2945 -17.2938 -0.7673 -0.7602 -0.2839 -0.2806 -0.1555 -0.1392 0.1503 0.1647 0.5355 0.5468 1.1087 1.1169 1.5301 1.5366 1.8580 1.8684 2.2604 2.2641 4.3517 4.3593 4.4813 4.5000 4.6097 4.6137 5.0553 5.0659 k = 0.2216-0.0016-0.2232 ( 2702 PWs) bands (ev): -48.4654 -48.4654 -27.2578 -27.2555 -26.7585 -26.7561 -26.7057 -26.7055 -18.3064 -18.3064 -17.4080 -17.4080 -17.2949 -17.2942 -0.7681 -0.7607 -0.2948 -0.2911 -0.1652 -0.1488 0.1529 0.1676 0.5508 0.5622 1.1128 1.1213 1.5160 1.5228 1.8546 1.8653 2.2664 2.2700 4.3453 4.3528 4.4812 4.5000 4.6147 4.6187 5.0464 5.0572 k = 0.2304-0.0017-0.2322 ( 2702 PWs) bands (ev): -48.4654 -48.4654 -27.2581 -27.2557 -26.7589 -26.7564 -26.7060 -26.7057 -18.2978 -18.2978 -17.4159 -17.4159 -17.2953 -17.2946 -0.7697 -0.7622 -0.3055 -0.3014 -0.1756 -0.1592 0.1555 0.1702 0.5659 0.5774 1.1179 1.1266 1.5037 1.5107 1.8517 1.8626 2.2726 2.2761 4.3398 4.3472 4.4812 4.5002 4.6199 4.6239 5.0370 5.0480 k = 0.2393-0.0018-0.2411 ( 2700 PWs) bands (ev): -48.4653 -48.4653 -27.2584 -27.2560 -26.7592 -26.7567 -26.7062 -26.7060 -18.2892 -18.2892 -17.4239 -17.4239 -17.2957 -17.2950 -0.7725 -0.7647 -0.3158 -0.3113 -0.1865 -0.1702 0.1576 0.1724 0.5807 0.5922 1.1240 1.1330 1.4932 1.5005 1.8493 1.8605 2.2789 2.2822 4.3351 4.3425 4.4813 4.5004 4.6252 4.6292 5.0270 5.0382 k = 0.2482-0.0018-0.2500 ( 2704 PWs) bands (ev): -48.4653 -48.4653 -27.2587 -27.2563 -26.7596 -26.7571 -26.7065 -26.7062 -18.2805 -18.2805 -17.4319 -17.4319 -17.2961 -17.2953 -0.7764 -0.7685 -0.3256 -0.3208 -0.1977 -0.1815 0.1588 0.1736 0.5951 0.6065 1.1314 1.1406 1.4847 1.4921 1.8473 1.8588 2.2853 2.2885 4.3313 4.3386 4.4816 4.5008 4.6308 4.6347 5.0165 5.0278 k = 0.2570-0.0019-0.2589 ( 2694 PWs) bands (ev): -48.4652 -48.4652 -27.2590 -27.2566 -26.7599 -26.7574 -26.7067 -26.7064 -18.2718 -18.2718 -17.4399 -17.4399 -17.2964 -17.2957 -0.7816 -0.7736 -0.3345 -0.3294 -0.2089 -0.1928 0.1588 0.1736 0.6089 0.6202 1.1403 1.1496 1.4781 1.4857 1.8458 1.8575 2.2918 2.2948 4.3284 4.3358 4.4820 4.5014 4.6364 4.6404 5.0055 5.0170 k = 0.2659-0.0020-0.2679 ( 2694 PWs) bands (ev): -48.4652 -48.4652 -27.2593 -27.2569 -26.7602 -26.7578 -26.7069 -26.7066 -18.2632 -18.2632 -17.4478 -17.4478 -17.2968 -17.2961 -0.7880 -0.7800 -0.3426 -0.3373 -0.2199 -0.2040 0.1574 0.1722 0.6219 0.6331 1.1506 1.1602 1.4734 1.4811 1.8447 1.8566 2.2982 2.3010 4.3264 4.3338 4.4824 4.5020 4.6421 4.6461 4.9940 5.0056 k = 0.2748-0.0020-0.2768 ( 2692 PWs) bands (ev): -48.4651 -48.4651 -27.2595 -27.2571 -26.7606 -26.7582 -26.7071 -26.7069 -18.2546 -18.2546 -17.4557 -17.4557 -17.2972 -17.2965 -0.7958 -0.7879 -0.3496 -0.3441 -0.2307 -0.2149 0.1544 0.1692 0.6342 0.6452 1.1626 1.1723 1.4707 1.4784 1.8441 1.8561 2.3045 2.3072 4.3254 4.3328 4.4830 4.5027 4.6479 4.6518 4.9821 4.9938 k = 0.2836-0.0021-0.2857 ( 2690 PWs) bands (ev): -48.4651 -48.4651 -27.2598 -27.2574 -26.7609 -26.7585 -26.7074 -26.7071 -18.2461 -18.2461 -17.4635 -17.4635 -17.2975 -17.2969 -0.8049 -0.7970 -0.3555 -0.3500 -0.2410 -0.2254 0.1498 0.1646 0.6456 0.6563 1.1762 1.1860 1.4698 1.4775 1.8438 1.8561 2.3108 2.3133 4.3252 4.3327 4.4838 4.5036 4.6537 4.6575 4.9698 4.9815 k = 0.2925-0.0022-0.2947 ( 2694 PWs) bands (ev): -48.4650 -48.4650 -27.2600 -27.2577 -26.7612 -26.7589 -26.7076 -26.7073 -18.2377 -18.2377 -17.4712 -17.4712 -17.2979 -17.2972 -0.8152 -0.8075 -0.3604 -0.3548 -0.2509 -0.2354 0.1435 0.1583 0.6560 0.6665 1.1913 1.2013 1.4708 1.4784 1.8440 1.8564 2.3168 2.3191 4.3259 4.3336 4.4846 4.5045 4.6594 4.6632 4.9572 4.9689 k = 0.3014-0.0022-0.3036 ( 2692 PWs) bands (ev): -48.4650 -48.4650 -27.2603 -27.2580 -26.7615 -26.7593 -26.7078 -26.7075 -18.2294 -18.2294 -17.4788 -17.4788 -17.2983 -17.2976 -0.8265 -0.8191 -0.3642 -0.3587 -0.2601 -0.2447 0.1356 0.1503 0.6656 0.6758 1.2079 1.2180 1.4735 1.4810 1.8446 1.8571 2.3226 2.3248 4.3275 4.3352 4.4854 4.5055 4.6651 4.6689 4.9442 4.9559 k = 0.3102-0.0023-0.3125 ( 2686 PWs) bands (ev): -48.4649 -48.4649 -27.2605 -27.2583 -26.7618 -26.7596 -26.7080 -26.7077 -18.2213 -18.2213 -17.4862 -17.4862 -17.2986 -17.2979 -0.8388 -0.8316 -0.3671 -0.3617 -0.2687 -0.2534 0.1261 0.1409 0.6741 0.6840 1.2258 1.2361 1.4780 1.4853 1.8455 1.8582 2.3282 2.3302 4.3299 4.3377 4.4864 4.5066 4.6707 4.6744 4.9310 4.9427 k = 0.3191-0.0024-0.3214 ( 2688 PWs) bands (ev): -48.4649 -48.4649 -27.2608 -27.2586 -26.7621 -26.7600 -26.7082 -26.7079 -18.2133 -18.2133 -17.4934 -17.4934 -17.2989 -17.2983 -0.8519 -0.8450 -0.3691 -0.3638 -0.2766 -0.2614 0.1152 0.1299 0.6818 0.6912 1.2448 1.2552 1.4839 1.4910 1.8469 1.8597 2.3334 2.3353 4.3330 4.3409 4.4874 4.5077 4.6762 4.6798 4.9177 4.9292 k = 0.3279-0.0024-0.3304 ( 2690 PWs) bands (ev): -48.4649 -48.4649 -27.2610 -27.2589 -26.7624 -26.7603 -26.7084 -26.7080 -18.2056 -18.2056 -17.5004 -17.5004 -17.2992 -17.2986 -0.8655 -0.8590 -0.3703 -0.3652 -0.2838 -0.2687 0.1030 0.1177 0.6884 0.6975 1.2647 1.2752 1.4912 1.4981 1.8487 1.8616 2.3383 2.3400 4.3367 4.3447 4.4885 4.5088 4.6815 4.6851 4.9042 4.9157 k = 0.3368-0.0025-0.3393 ( 2690 PWs) bands (ev): -48.4648 -48.4648 -27.2612 -27.2591 -26.7627 -26.7607 -26.7085 -26.7082 -18.1981 -18.1981 -17.5073 -17.5072 -17.2995 -17.2989 -0.8796 -0.8734 -0.3709 -0.3660 -0.2901 -0.2751 0.0897 0.1043 0.6942 0.7029 1.2853 1.2960 1.4997 1.5064 1.8509 1.8638 2.3429 2.3444 4.3410 4.3492 4.4896 4.5099 4.6866 4.6901 4.8907 4.9020 k = 0.3457-0.0026-0.3482 ( 2688 PWs) bands (ev): -48.4648 -48.4648 -27.2614 -27.2594 -26.7629 -26.7610 -26.7087 -26.7084 -18.1908 -18.1908 -17.5138 -17.5138 -17.2998 -17.2992 -0.8939 -0.8881 -0.3710 -0.3663 -0.2956 -0.2807 0.0754 0.0899 0.6992 0.7074 1.3064 1.3171 1.5093 1.5157 1.8536 1.8665 2.3470 2.3484 4.3458 4.3541 4.4907 4.5110 4.6914 4.6949 4.8772 4.8884 k = 0.3545-0.0026-0.3572 ( 2692 PWs) bands (ev): -48.4647 -48.4647 -27.2616 -27.2597 -26.7632 -26.7614 -26.7089 -26.7086 -18.1838 -18.1838 -17.5201 -17.5201 -17.3000 -17.2995 -0.9082 -0.9028 -0.3707 -0.3662 -0.3003 -0.2854 0.0603 0.0747 0.7034 0.7111 1.3277 1.3385 1.5198 1.5258 1.8567 1.8696 2.3506 2.3519 4.3511 4.3595 4.4919 4.5121 4.6961 4.6995 4.8639 4.8748 k = 0.3634-0.0027-0.3661 ( 2686 PWs) bands (ev): -48.4647 -48.4647 -27.2617 -27.2599 -26.7634 -26.7617 -26.7090 -26.7087 -18.1772 -18.1772 -17.5261 -17.5261 -17.3003 -17.2998 -0.9224 -0.9175 -0.3700 -0.3658 -0.3040 -0.2893 0.0446 0.0589 0.7069 0.7141 1.3490 1.3597 1.5310 1.5367 1.8602 1.8731 2.3538 2.3550 4.3566 4.3651 4.4930 4.5130 4.7004 4.7038 4.8509 4.8615 k = 0.3723-0.0028-0.3750 ( 2690 PWs) bands (ev): -48.4647 -48.4647 -27.2619 -27.2602 -26.7637 -26.7620 -26.7091 -26.7089 -18.1708 -18.1708 -17.5319 -17.5319 -17.3005 -17.3000 -0.9364 -0.9318 -0.3691 -0.3651 -0.3069 -0.2923 0.0285 0.0427 0.7098 0.7165 1.3700 1.3806 1.5427 1.5481 1.8643 1.8770 2.3566 2.3576 4.3624 4.3710 4.4941 4.5139 4.7045 4.7078 4.8382 4.8485 k = 0.3811-0.0028-0.3839 ( 2688 PWs) bands (ev): -48.4646 -48.4646 -27.2621 -27.2604 -26.7639 -26.7623 -26.7093 -26.7090 -18.1648 -18.1648 -17.5373 -17.5373 -17.3007 -17.3003 -0.9500 -0.9458 -0.3681 -0.3643 -0.3089 -0.2945 0.0120 0.0261 0.7121 0.7184 1.3905 1.4010 1.5548 1.5597 1.8687 1.8812 2.3589 2.3599 4.3683 4.3769 4.4952 4.5146 4.7082 4.7115 4.8260 4.8358 k = 0.3900-0.0029-0.3929 ( 2694 PWs) bands (ev): -48.4646 -48.4646 -27.2622 -27.2607 -26.7641 -26.7626 -26.7094 -26.7091 -18.1591 -18.1591 -17.5424 -17.5424 -17.3009 -17.3005 -0.9631 -0.9592 -0.3670 -0.3635 -0.3101 -0.2958 -0.0045 0.0093 0.7139 0.7197 1.4102 1.4205 1.5669 1.5715 1.8736 1.8858 2.3607 2.3616 4.3742 4.3828 4.4962 4.5152 4.7116 4.7148 4.8144 4.8237 k = 0.3988-0.0030-0.4018 ( 2690 PWs) bands (ev): -48.4646 -48.4646 -27.2623 -27.2609 -26.7642 -26.7629 -26.7095 -26.7092 -18.1538 -18.1538 -17.5471 -17.5471 -17.3011 -17.3007 -0.9755 -0.9719 -0.3658 -0.3625 -0.3103 -0.2962 -0.0211 -0.0074 0.7154 0.7207 1.4291 1.4390 1.5790 1.5832 1.8789 1.8907 2.3621 2.3629 4.3802 4.3886 4.4971 4.5156 4.7147 4.7178 4.8034 4.8122 k = 0.4077-0.0030-0.4107 ( 2688 PWs) bands (ev): -48.4645 -48.4645 -27.2624 -27.2611 -26.7644 -26.7631 -26.7096 -26.7093 -18.1489 -18.1489 -17.5515 -17.5515 -17.3013 -17.3009 -0.9871 -0.9839 -0.3646 -0.3616 -0.3098 -0.2959 -0.0374 -0.0240 0.7165 0.7213 1.4468 1.4563 1.5908 1.5947 1.8846 1.8959 2.3631 2.3639 4.3859 4.3942 4.4980 4.5157 4.7173 4.7204 4.7933 4.8014 k = 0.4166-0.0031-0.4197 ( 2688 PWs) bands (ev): -48.4645 -48.4645 -27.2625 -27.2613 -26.7645 -26.7634 -26.7097 -26.7095 -18.1445 -18.1444 -17.5556 -17.5555 -17.3014 -17.3011 -0.9980 -0.9951 -0.3634 -0.3608 -0.3084 -0.2949 -0.0533 -0.0402 0.7173 0.7217 1.4633 1.4723 1.6023 1.6057 1.8905 1.9012 2.3637 2.3644 4.3915 4.3995 4.4989 4.5157 4.7196 4.7227 4.7840 4.7913 k = 0.4254-0.0032-0.4286 ( 2692 PWs) bands (ev): -48.4645 -48.4645 -27.2626 -27.2615 -26.7646 -26.7636 -26.7098 -26.7096 -18.1404 -18.1404 -17.5592 -17.5592 -17.3016 -17.3013 -1.0079 -1.0054 -0.3623 -0.3599 -0.3062 -0.2932 -0.0687 -0.0560 0.7179 0.7218 1.4783 1.4867 1.6131 1.6161 1.8966 1.9065 2.3640 2.3646 4.3968 4.4044 4.4997 4.5154 4.7214 4.7245 4.7758 4.7822 k = 0.4343-0.0032-0.4375 ( 2696 PWs) bands (ev): -48.4645 -48.4645 -27.2627 -27.2617 -26.7647 -26.7638 -26.7098 -26.7097 -18.1367 -18.1367 -17.5625 -17.5625 -17.3017 -17.3014 -1.0169 -1.0147 -0.3613 -0.3592 -0.3034 -0.2909 -0.0833 -0.0712 0.7183 0.7217 1.4919 1.4995 1.6231 1.6258 1.9027 1.9117 2.3640 2.3646 4.4017 4.4089 4.5005 4.5150 4.7229 4.7260 4.7686 4.7741 k = 0.4432-0.0033-0.4465 ( 2696 PWs) bands (ev): -48.4644 -48.4644 -27.2627 -27.2619 -26.7648 -26.7640 -26.7099 -26.7097 -18.1335 -18.1335 -17.5653 -17.5653 -17.3018 -17.3016 -1.0248 -1.0230 -0.3604 -0.3585 -0.3000 -0.2882 -0.0970 -0.0855 0.7186 0.7216 1.5039 1.5107 1.6322 1.6346 1.9086 1.9167 2.3638 2.3643 4.4062 4.4128 4.5013 4.5143 4.7239 4.7270 4.7626 4.7671 k = 0.4520-0.0034-0.4554 ( 2696 PWs) bands (ev): -48.4644 -48.4644 -27.2627 -27.2620 -26.7649 -26.7642 -26.7099 -26.7098 -18.1308 -18.1308 -17.5678 -17.5678 -17.3019 -17.3017 -1.0317 -1.0301 -0.3595 -0.3580 -0.2961 -0.2853 -0.1095 -0.0989 0.7188 0.7213 1.5142 1.5201 1.6404 1.6423 1.9143 1.9213 2.3635 2.3639 4.4103 4.4161 4.5021 4.5134 4.7245 4.7275 4.7577 4.7612 k = 0.4609-0.0034-0.4643 ( 2696 PWs) bands (ev): -48.4644 -48.4644 -27.2627 -27.2622 -26.7649 -26.7644 -26.7100 -26.7099 -18.1285 -18.1285 -17.5699 -17.5698 -17.3020 -17.3018 -1.0374 -1.0362 -0.3588 -0.3575 -0.2920 -0.2823 -0.1205 -0.1110 0.7190 0.7210 1.5230 1.5279 1.6473 1.6489 1.9195 1.9253 2.3631 2.3634 4.4138 4.4188 4.5029 4.5124 4.7247 4.7276 4.7540 4.7565 k = 0.4698-0.0035-0.4732 ( 2696 PWs) bands (ev): -48.4644 -48.4644 -27.2627 -27.2623 -26.7649 -26.7645 -26.7100 -26.7099 -18.1266 -18.1266 -17.5715 -17.5715 -17.3020 -17.3019 -1.0420 -1.0410 -0.3582 -0.3572 -0.2878 -0.2797 -0.1296 -0.1216 0.7192 0.7207 1.5300 1.5339 1.6530 1.6542 1.9240 1.9286 2.3626 2.3629 4.4168 4.4208 4.5038 4.5113 4.7247 4.7272 4.7514 4.7531 k = 0.4786-0.0036-0.4822 ( 2700 PWs) bands (ev): -48.4644 -48.4644 -27.2627 -27.2624 -26.7649 -26.7646 -26.7100 -26.7100 -18.1252 -18.1252 -17.5727 -17.5727 -17.3021 -17.3020 -1.0454 -1.0447 -0.3577 -0.3570 -0.2838 -0.2776 -0.1364 -0.1304 0.7193 0.7204 1.5354 1.5382 1.6574 1.6582 1.9277 1.9310 2.3623 2.3625 4.4193 4.4222 4.5047 4.5101 4.7246 4.7266 4.7496 4.7507 k = 0.4875-0.0036-0.4911 ( 2700 PWs) bands (ev): -48.4644 -48.4644 -27.2627 -27.2625 -26.7649 -26.7647 -26.7100 -26.7100 -18.1243 -18.1243 -17.5735 -17.5735 -17.3021 -17.3020 -1.0476 -1.0472 -0.3573 -0.3569 -0.2804 -0.2766 -0.1407 -0.1369 0.7195 0.7201 1.5392 1.5408 1.6603 1.6608 1.9304 1.9324 2.3620 2.3621 4.4211 4.4228 4.5057 4.5089 4.7246 4.7259 4.7487 4.7492 k = 0.4963-0.0037-0.5000 ( 2700 PWs) bands (ev): -48.4644 -48.4644 -27.2626 -27.2626 -26.7649 -26.7648 -26.7100 -26.7100 -18.1239 -18.1239 -17.5739 -17.5739 -17.3021 -17.3020 -1.0486 -1.0485 -0.3571 -0.3570 -0.2779 -0.2768 -0.1420 -0.1409 0.7197 0.7198 1.5413 1.5418 1.6618 1.6620 1.9321 1.9327 2.3619 2.3620 4.4223 4.4228 4.5068 4.5078 4.7248 4.7252 4.7483 4.7485 k = 0.5037 0.4926-0.0074 ( 2700 PWs) bands (ev): -48.4644 -48.4644 -27.2626 -27.2626 -26.7649 -26.7648 -26.7100 -26.7100 -18.1239 -18.1239 -17.5740 -17.5740 -17.3020 -17.3020 -1.0486 -1.0485 -0.3570 -0.3569 -0.2780 -0.2768 -0.1420 -0.1409 0.7197 0.7199 1.5413 1.5418 1.6618 1.6619 1.9322 1.9327 2.3619 2.3620 4.4223 4.4228 4.5068 4.5077 4.7248 4.7252 4.7483 4.7485 k = 0.5000 0.4963-0.0074 ( 2700 PWs) bands (ev): -48.4644 -48.4644 -27.2626 -27.2626 -26.7648 -26.7648 -26.7100 -26.7100 -18.1238 -18.1238 -17.5741 -17.5741 -17.3020 -17.3020 -1.0487 -1.0487 -0.3569 -0.3569 -0.2773 -0.2773 -0.1417 -0.1417 0.7198 0.7198 1.5417 1.5417 1.6620 1.6620 1.9325 1.9325 2.3619 2.3619 4.4226 4.4226 4.5073 4.5073 4.7250 4.7250 4.7483 4.7483 k = 0.5000 0.4963-0.0074 ( 2700 PWs) bands (ev): -48.4644 -48.4644 -27.2626 -27.2626 -26.7648 -26.7648 -26.7100 -26.7100 -18.1238 -18.1238 -17.5741 -17.5741 -17.3020 -17.3020 -1.0487 -1.0487 -0.3569 -0.3569 -0.2773 -0.2773 -0.1417 -0.1417 0.7198 0.7198 1.5417 1.5417 1.6620 1.6620 1.9325 1.9325 2.3619 2.3619 4.4226 4.4226 4.5073 4.5073 4.7250 4.7250 4.7483 4.7483 k = 0.5001 0.4964 0.0053 ( 2698 PWs) bands (ev): -48.4644 -48.4644 -27.2627 -27.2625 -26.7649 -26.7647 -26.7102 -26.7099 -18.1236 -18.1236 -17.5741 -17.5740 -17.3022 -17.3022 -1.0483 -1.0481 -0.3589 -0.3574 -0.2785 -0.2766 -0.1423 -0.1414 0.7209 0.7215 1.5409 1.5416 1.6614 1.6624 1.9322 1.9330 2.3615 2.3617 4.4229 4.4230 4.5072 4.5077 4.7234 4.7267 4.7466 4.7503 k = 0.5002 0.4965 0.0179 ( 2696 PWs) bands (ev): -48.4644 -48.4644 -27.2628 -27.2624 -26.7650 -26.7647 -26.7103 -26.7098 -18.1230 -18.1229 -17.5741 -17.5739 -17.3030 -17.3029 -1.0470 -1.0467 -0.3633 -0.3603 -0.2800 -0.2764 -0.1431 -0.1413 0.7246 0.7258 1.5393 1.5408 1.6607 1.6628 1.9319 1.9336 2.3605 2.3609 4.4237 4.4240 4.5076 4.5085 4.7220 4.7285 4.7452 4.7524 k = 0.5003 0.4966 0.0305 ( 2698 PWs) bands (ev): -48.4644 -48.4644 -27.2629 -27.2624 -26.7651 -26.7646 -26.7105 -26.7097 -18.1219 -18.1218 -17.5740 -17.5738 -17.3042 -17.3041 -1.0448 -1.0444 -0.3698 -0.3655 -0.2820 -0.2768 -0.1442 -0.1415 0.7310 0.7328 1.5369 1.5390 1.6599 1.6631 1.9318 1.9343 2.3588 2.3595 4.4251 4.4256 4.5084 4.5097 4.7207 4.7303 4.7441 4.7547 k = 0.5004 0.4967 0.0432 ( 2697 PWs) bands (ev): -48.4644 -48.4644 -27.2630 -27.2624 -26.7652 -26.7646 -26.7108 -26.7096 -18.1203 -18.1202 -17.5739 -17.5736 -17.3059 -17.3057 -1.0418 -1.0413 -0.3781 -0.3727 -0.2844 -0.2778 -0.1457 -0.1422 0.7399 0.7423 1.5336 1.5365 1.6591 1.6632 1.9317 1.9350 2.3566 2.3575 4.4271 4.4278 4.5096 4.5113 4.7196 4.7320 4.7436 4.7572 k = 0.5005 0.4968 0.0558 ( 2697 PWs) bands (ev): -48.4644 -48.4644 -27.2632 -27.2623 -26.7653 -26.7645 -26.7110 -26.7096 -18.1184 -18.1182 -17.5738 -17.5734 -17.3080 -17.3078 -1.0379 -1.0373 -0.3880 -0.3817 -0.2873 -0.2795 -0.1477 -0.1436 0.7513 0.7543 1.5296 1.5332 1.6581 1.6632 1.9318 1.9359 2.3537 2.3548 4.4295 4.4305 4.5113 4.5134 4.7187 4.7333 4.7439 4.7600 k = 0.5006 0.4969 0.0684 ( 2695 PWs) bands (ev): -48.4643 -48.4643 -27.2633 -27.2623 -26.7655 -26.7645 -26.7112 -26.7096 -18.1160 -18.1158 -17.5736 -17.5732 -17.3106 -17.3104 -1.0332 -1.0325 -0.3992 -0.3922 -0.2906 -0.2818 -0.1504 -0.1457 0.7650 0.7687 1.5248 1.5290 1.6571 1.6632 1.9321 1.9368 2.3502 2.3516 4.4324 4.4336 4.5134 4.5159 4.7180 4.7341 4.7454 4.7630 k = 0.5007 0.4970 0.0811 ( 2697 PWs) bands (ev): -48.4643 -48.4643 -27.2635 -27.2623 -26.7656 -26.7645 -26.7115 -26.7096 -18.1132 -18.1130 -17.5734 -17.5729 -17.3137 -17.3134 -1.0277 -1.0269 -0.4113 -0.4037 -0.2944 -0.2848 -0.1540 -0.1487 0.7809 0.7851 1.5192 1.5240 1.6560 1.6630 1.9324 1.9378 2.3462 2.3478 4.4355 4.4370 4.5160 4.5189 4.7175 4.7343 4.7480 4.7663 k = 0.5007 0.4970 0.0937 ( 2700 PWs) bands (ev): -48.4643 -48.4643 -27.2637 -27.2624 -26.7658 -26.7645 -26.7117 -26.7096 -18.1100 -18.1097 -17.5732 -17.5726 -17.3172 -17.3169 -1.0215 -1.0206 -0.4241 -0.4160 -0.2988 -0.2884 -0.1584 -0.1526 0.7988 0.8036 1.5129 1.5183 1.6549 1.6627 1.9329 1.9389 2.3416 2.3434 4.4390 4.4408 4.5191 4.5223 4.7172 4.7342 4.7517 4.7701 k = 0.5008 0.4971 0.1063 ( 2700 PWs) bands (ev): -48.4643 -48.4643 -27.2638 -27.2624 -26.7659 -26.7645 -26.7120 -26.7097 -18.1063 -18.1061 -17.5729 -17.5723 -17.3212 -17.3208 -1.0147 -1.0136 -0.4373 -0.4289 -0.3036 -0.2926 -0.1637 -0.1575 0.8185 0.8240 1.5058 1.5118 1.6537 1.6623 1.9335 1.9400 2.3364 2.3384 4.4427 4.4448 4.5226 4.5261 4.7172 4.7341 4.7562 4.7742 k = 0.5009 0.4972 0.1190 ( 2700 PWs) bands (ev): -48.4643 -48.4643 -27.2640 -27.2624 -26.7661 -26.7645 -26.7123 -26.7097 -18.1023 -18.1020 -17.5726 -17.5719 -17.3256 -17.3252 -1.0072 -1.0059 -0.4507 -0.4420 -0.3090 -0.2973 -0.1699 -0.1634 0.8399 0.8459 1.4981 1.5046 1.6524 1.6618 1.9342 1.9412 2.3307 2.3330 4.4465 4.4491 4.5265 4.5303 4.7174 4.7340 4.7615 4.7790 k = 0.5010 0.4973 0.1316 ( 2698 PWs) bands (ev): -48.4642 -48.4642 -27.2642 -27.2625 -26.7662 -26.7646 -26.7126 -26.7098 -18.0979 -18.0976 -17.5723 -17.5715 -17.3304 -17.3299 -0.9991 -0.9978 -0.4640 -0.4550 -0.3148 -0.3026 -0.1771 -0.1702 0.8627 0.8693 1.4897 1.4967 1.6511 1.6612 1.9351 1.9424 2.3244 2.3269 4.4505 4.4535 4.5309 4.5350 4.7178 4.7339 4.7677 4.7843 k = 0.5011 0.4974 0.1442 ( 2702 PWs) bands (ev): -48.4642 -48.4642 -27.2644 -27.2626 -26.7664 -26.7646 -26.7129 -26.7100 -18.0932 -18.0928 -17.5719 -17.5710 -17.3356 -17.3351 -0.9906 -0.9891 -0.4772 -0.4680 -0.3212 -0.3085 -0.1851 -0.1779 0.8867 0.8940 1.4807 1.4882 1.6497 1.6604 1.9360 1.9436 2.3176 2.3204 4.4547 4.4581 4.5355 4.5399 4.7183 4.7340 4.7747 4.7903 k = 0.5012 0.4975 0.1569 ( 2700 PWs) bands (ev): -48.4642 -48.4642 -27.2646 -27.2627 -26.7665 -26.7647 -26.7132 -26.7101 -18.0881 -18.0877 -17.5715 -17.5706 -17.3411 -17.3406 -0.9817 -0.9801 -0.4899 -0.4806 -0.3279 -0.3148 -0.1938 -0.1864 0.9117 0.9197 1.4711 1.4791 1.6483 1.6597 1.9371 1.9450 2.3104 2.3133 4.4590 4.4628 4.5405 4.5452 4.7190 4.7340 4.7826 4.7970 k = 0.5013 0.4976 0.1695 ( 2700 PWs) bands (ev): -48.4641 -48.4641 -27.2648 -27.2628 -26.7667 -26.7648 -26.7134 -26.7103 -18.0826 -18.0822 -17.5710 -17.5700 -17.3471 -17.3466 -0.9725 -0.9707 -0.5021 -0.4926 -0.3351 -0.3217 -0.2032 -0.1956 0.9376 0.9462 1.4611 1.4695 1.6467 1.6588 1.9383 1.9463 2.3026 2.3058 4.4635 4.4677 4.5456 4.5507 4.7197 4.7342 4.7914 4.8045 k = 0.5014 0.4977 0.1821 ( 2698 PWs) bands (ev): -48.4641 -48.4641 -27.2650 -27.2629 -26.7669 -26.7649 -26.7137 -26.7104 -18.0769 -18.0765 -17.5705 -17.5695 -17.3533 -17.3528 -0.9631 -0.9612 -0.5137 -0.5040 -0.3426 -0.3291 -0.2132 -0.2054 0.9640 0.9735 1.4506 1.4595 1.6451 1.6578 1.9396 1.9477 2.2944 2.2978 4.4683 4.4728 4.5509 4.5563 4.7205 4.7344 4.8010 4.8129 k = 0.5015 0.4978 0.1948 ( 2693 PWs) bands (ev): -48.4641 -48.4641 -27.2651 -27.2630 -26.7670 -26.7650 -26.7139 -26.7106 -18.0708 -18.0704 -17.5699 -17.5689 -17.3600 -17.3594 -0.9535 -0.9515 -0.5244 -0.5147 -0.3505 -0.3369 -0.2235 -0.2157 0.9909 1.0011 1.4398 1.4493 1.6435 1.6567 1.9409 1.9491 2.2857 2.2893 4.4733 4.4781 4.5563 4.5621 4.7213 4.7346 4.8114 4.8221 k = 0.5016 0.4979 0.2074 ( 2693 PWs) bands (ev): -48.4640 -48.4640 -27.2653 -27.2631 -26.7672 -26.7651 -26.7142 -26.7108 -18.0646 -18.0641 -17.5694 -17.5683 -17.3669 -17.3663 -0.9439 -0.9417 -0.5344 -0.5246 -0.3586 -0.3452 -0.2341 -0.2264 1.0180 1.0291 1.4287 1.4388 1.6417 1.6555 1.9424 1.9505 2.2766 2.2804 4.4787 4.4836 4.5618 4.5680 4.7221 4.7349 4.8225 4.8320 k = 0.5017 0.4980 0.2200 ( 2693 PWs) bands (ev): -48.4640 -48.4640 -27.2655 -27.2633 -26.7674 -26.7652 -26.7144 -26.7110 -18.0580 -18.0576 -17.5687 -17.5676 -17.3741 -17.3734 -0.9344 -0.9321 -0.5434 -0.5336 -0.3670 -0.3539 -0.2447 -0.2373 1.0449 1.0570 1.4176 1.4283 1.6399 1.6543 1.9440 1.9520 2.2670 2.2711 4.4843 4.4894 4.5674 4.5740 4.7228 4.7351 4.8343 4.8426 k = 0.5018 0.4981 0.2327 ( 2691 PWs) bands (ev): -48.4640 -48.4640 -27.2657 -27.2634 -26.7675 -26.7654 -26.7147 -26.7112 -18.0513 -18.0508 -17.5680 -17.5669 -17.3815 -17.3809 -0.9250 -0.9226 -0.5514 -0.5418 -0.3756 -0.3629 -0.2554 -0.2482 1.0716 1.0848 1.4065 1.4180 1.6380 1.6529 1.9457 1.9536 2.2571 2.2614 4.4903 4.4953 4.5730 4.5801 4.7235 4.7353 4.8466 4.8540 k = 0.5019 0.4982 0.2453 ( 2689 PWs) bands (ev): -48.4639 -48.4639 -27.2658 -27.2636 -26.7677 -26.7655 -26.7149 -26.7114 -18.0444 -18.0439 -17.5673 -17.5661 -17.3892 -17.3885 -0.9159 -0.9134 -0.5586 -0.5491 -0.3841 -0.3722 -0.2660 -0.2591 1.0977 1.1120 1.3956 1.4081 1.6359 1.6514 1.9475 1.9551 2.2468 2.2513 4.4966 4.5015 4.5786 4.5863 4.7240 4.7355 4.8594 4.8658 k = 0.5020 0.4983 0.2579 ( 2687 PWs) bands (ev): -48.4639 -48.4639 -27.2660 -27.2638 -26.7678 -26.7657 -26.7151 -26.7116 -18.0373 -18.0368 -17.5665 -17.5653 -17.3970 -17.3964 -0.9070 -0.9044 -0.5649 -0.5558 -0.3925 -0.3816 -0.2763 -0.2699 1.1227 1.1384 1.3854 1.3990 1.6337 1.6498 1.9494 1.9568 2.2362 2.2409 4.5032 4.5079 4.5844 4.5927 4.7245 4.7357 4.8724 4.8781 k = 0.5021 0.4984 0.2705 ( 2686 PWs) bands (ev): -48.4639 -48.4639 -27.2662 -27.2640 -26.7680 -26.7659 -26.7152 -26.7118 -18.0301 -18.0296 -17.5656 -17.5644 -17.4051 -17.4044 -0.8985 -0.8959 -0.5706 -0.5618 -0.4007 -0.3909 -0.2863 -0.2804 1.1462 1.1633 1.3762 1.3911 1.6315 1.6482 1.9515 1.9585 2.2252 2.2301 4.5100 4.5144 4.5902 4.5993 4.7249 4.7358 4.8857 4.8907 k = 0.5022 0.4984 0.2832 ( 2690 PWs) bands (ev): -48.4638 -48.4638 -27.2663 -27.2642 -26.7681 -26.7661 -26.7154 -26.7121 -18.0229 -18.0224 -17.5647 -17.5635 -17.4133 -17.4125 -0.8903 -0.8877 -0.5757 -0.5674 -0.4083 -0.3999 -0.2960 -0.2904 1.1675 1.1862 1.3687 1.3851 1.6290 1.6463 1.9537 1.9604 2.2139 2.2190 4.5170 4.5209 4.5963 4.6061 4.7252 4.7359 4.8990 4.9036 k = 0.5022 0.4985 0.2958 ( 2690 PWs) bands (ev): -48.4638 -48.4638 -27.2665 -27.2644 -26.7683 -26.7662 -26.7156 -26.7123 -18.0156 -18.0151 -17.5637 -17.5625 -17.4215 -17.4208 -0.8826 -0.8800 -0.5805 -0.5730 -0.4152 -0.4084 -0.3055 -0.3000 1.1859 1.2059 1.3638 1.3817 1.6265 1.6444 1.9560 1.9623 2.2024 2.2076 4.5241 4.5275 4.6025 4.6132 4.7254 4.7359 4.9123 4.9165 k = 0.5023 0.4986 0.3084 ( 2692 PWs) bands (ev): -48.4638 -48.4638 -27.2666 -27.2646 -26.7684 -26.7665 -26.7157 -26.7126 -18.0084 -18.0078 -17.5627 -17.5614 -17.4299 -17.4291 -0.8751 -0.8726 -0.5853 -0.5787 -0.4211 -0.4160 -0.3145 -0.3091 1.2004 1.2211 1.3629 1.3819 1.6238 1.6423 1.9585 1.9644 2.1906 2.1959 4.5311 4.5339 4.6090 4.6206 4.7255 4.7359 4.9253 4.9294 k = 0.5024 0.4987 0.3211 ( 2690 PWs) bands (ev): -48.4637 -48.4637 -27.2667 -27.2647 -26.7685 -26.7667 -26.7158 -26.7128 -18.0012 -18.0007 -17.5615 -17.5603 -17.4382 -17.4374 -0.8680 -0.8655 -0.5904 -0.5847 -0.4258 -0.4223 -0.3233 -0.3174 1.2104 1.2307 1.3671 1.3864 1.6209 1.6401 1.9613 1.9666 2.1786 2.1841 4.5380 4.5403 4.6158 4.6283 4.7255 4.7357 4.9381 4.9422 k = 0.5025 0.4988 0.3337 ( 2690 PWs) bands (ev): -48.4637 -48.4637 -27.2668 -27.2649 -26.7687 -26.7669 -26.7159 -26.7130 -17.9941 -17.9936 -17.5602 -17.5590 -17.4465 -17.4458 -0.8612 -0.8588 -0.5961 -0.5914 -0.4296 -0.4268 -0.3317 -0.3253 1.2158 1.2345 1.3765 1.3952 1.6178 1.6377 1.9642 1.9691 2.1665 2.1721 4.5446 4.5464 4.6230 4.6364 4.7254 4.7355 4.9505 4.9547 k = 0.5026 0.4989 0.3463 ( 2692 PWs) bands (ev): -48.4637 -48.4637 -27.2669 -27.2651 -26.7688 -26.7671 -26.7160 -26.7133 -17.9872 -17.9867 -17.5588 -17.5576 -17.4548 -17.4540 -0.8546 -0.8523 -0.6025 -0.5988 -0.4327 -0.4290 -0.3398 -0.3325 1.2171 1.2335 1.3899 1.4078 1.6146 1.6350 1.9675 1.9718 2.1543 2.1599 4.5507 4.5523 4.6305 4.6448 4.7252 4.7352 4.9625 4.9668 k = 0.5027 0.4990 0.3590 ( 2693 PWs) bands (ev): -48.4637 -48.4637 -27.2670 -27.2653 -26.7689 -26.7673 -26.7160 -26.7135 -17.9806 -17.9801 -17.5573 -17.5561 -17.4630 -17.4622 -0.8482 -0.8460 -0.6097 -0.6070 -0.4346 -0.4292 -0.3475 -0.3393 1.2154 1.2294 1.4058 1.4232 1.6110 1.6322 1.9710 1.9748 2.1420 2.1477 4.5563 4.5580 4.6384 4.6534 4.7249 4.7349 4.9738 4.9785 k = 0.5028 0.4991 0.3716 ( 2695 PWs) bands (ev): -48.4636 -48.4636 -27.2671 -27.2655 -26.7690 -26.7675 -26.7160 -26.7138 -17.9742 -17.9737 -17.5557 -17.5545 -17.4710 -17.4702 -0.8419 -0.8399 -0.6177 -0.6157 -0.4351 -0.4281 -0.3548 -0.3456 1.2117 1.2236 1.4229 1.4402 1.6073 1.6291 1.9749 1.9781 2.1297 2.1354 4.5613 4.5632 4.6466 4.6621 4.7245 4.7345 4.9846 4.9896 k = 0.5029 0.4992 0.3842 ( 2700 PWs) bands (ev): -48.4636 -48.4636 -27.2671 -27.2657 -26.7690 -26.7677 -26.7161 -26.7140 -17.9682 -17.9678 -17.5538 -17.5527 -17.4788 -17.4780 -0.8357 -0.8339 -0.6262 -0.6249 -0.4344 -0.4257 -0.3617 -0.3515 1.2069 1.2169 1.4404 1.4579 1.6032 1.6256 1.9792 1.9818 2.1175 2.1231 4.5658 4.5679 4.6549 4.6709 4.7239 4.7340 4.9947 5.0000 k = 0.5030 0.4993 0.3969 ( 2704 PWs) bands (ev): -48.4636 -48.4636 -27.2672 -27.2659 -26.7691 -26.7679 -26.7161 -26.7142 -17.9626 -17.9622 -17.5518 -17.5507 -17.4864 -17.4856 -0.8297 -0.8280 -0.6352 -0.6342 -0.4326 -0.4224 -0.3682 -0.3569 1.2016 1.2100 1.4575 1.4757 1.5988 1.6218 1.9840 1.9859 2.1054 2.1109 4.5699 4.5721 4.6634 4.6795 4.7232 4.7334 5.0041 5.0098 k = 0.5031 0.4994 0.4095 ( 2700 PWs) bands (ev): -48.4636 -48.4636 -27.2672 -27.2661 -26.7691 -26.7681 -26.7160 -26.7144 -17.9575 -17.9571 -17.5496 -17.5484 -17.4938 -17.4929 -0.8239 -0.8224 -0.6441 -0.6434 -0.4299 -0.4184 -0.3743 -0.3621 1.1963 1.2033 1.4741 1.4931 1.5939 1.6175 1.9892 1.9906 2.0936 2.0989 4.5735 4.5757 4.6717 4.6879 4.7224 4.7327 5.0127 5.0188 k = 0.5032 0.4995 0.4221 ( 2698 PWs) bands (ev): -48.4636 -48.4636 -27.2672 -27.2663 -26.7691 -26.7682 -26.7160 -26.7146 -17.9530 -17.9526 -17.5471 -17.5460 -17.5008 -17.4999 -0.8184 -0.8171 -0.6527 -0.6521 -0.4266 -0.4140 -0.3800 -0.3670 1.1913 1.1970 1.4898 1.5098 1.5886 1.6126 1.9949 1.9958 2.0820 2.0871 4.5766 4.5787 4.6797 4.6957 4.7214 4.7319 5.0206 5.0270 k = 0.5033 0.4996 0.4348 ( 2696 PWs) bands (ev): -48.4636 -48.4636 -27.2672 -27.2664 -26.7691 -26.7684 -26.7159 -26.7148 -17.9490 -17.9488 -17.5443 -17.5433 -17.5074 -17.5065 -0.8134 -0.8123 -0.6606 -0.6600 -0.4229 -0.4094 -0.3853 -0.3716 1.1869 1.1915 1.5046 1.5255 1.5828 1.6071 2.0010 2.0019 2.0707 2.0756 4.5792 4.5811 4.6873 4.7029 4.7201 4.7310 5.0278 5.0345 k = 0.5034 0.4997 0.4474 ( 2692 PWs) bands (ev): -48.4635 -48.4635 -27.2671 -27.2665 -26.7691 -26.7685 -26.7158 -26.7150 -17.9458 -17.9455 -17.5413 -17.5402 -17.5137 -17.5128 -0.8092 -0.8083 -0.6672 -0.6667 -0.4189 -0.4049 -0.3902 -0.3760 1.1832 1.1867 1.5182 1.5400 1.5763 1.6008 2.0075 2.0088 2.0599 2.0644 4.5813 4.5829 4.6943 4.7093 4.7185 4.7298 5.0344 5.0413 k = 0.5035 0.4997 0.4600 ( 2684 PWs) bands (ev): -48.4635 -48.4635 -27.2671 -27.2666 -26.7691 -26.7687 -26.7157 -26.7151 -17.9432 -17.9430 -17.5379 -17.5369 -17.5195 -17.5186 -0.8059 -0.8053 -0.6722 -0.6718 -0.4147 -0.4015 -0.3936 -0.3803 1.1804 1.1829 1.5306 1.5533 1.5692 1.5937 2.0146 2.0164 2.0496 2.0536 4.5830 4.5843 4.7005 4.7142 4.7173 4.7284 5.0405 5.0474 k = 0.5036 0.4998 0.4727 ( 2670 PWs) bands (ev): -48.4635 -48.4635 -27.2670 -27.2667 -26.7690 -26.7687 -26.7155 -26.7152 -17.9414 -17.9413 -17.5341 -17.5332 -17.5250 -17.5241 -0.8040 -0.8037 -0.6751 -0.6749 -0.4105 -0.4025 -0.3925 -0.3845 1.1785 1.1802 1.5420 1.5607 1.5659 1.5856 2.0223 2.0247 2.0398 2.0434 4.5842 4.5851 4.7059 4.7134 4.7203 4.7265 5.0462 5.0529 k = 0.5037 0.4999 0.4853 ( 2674 PWs) bands (ev): -48.4635 -48.4635 -27.2669 -27.2668 -26.7690 -26.7688 -26.7154 -26.7154 -17.9404 -17.9404 -17.5301 -17.5300 -17.5291 -17.5291 -0.8037 -0.8037 -0.6758 -0.6756 -0.4063 -0.4063 -0.3888 -0.3887 1.1777 1.1784 1.5521 1.5521 1.5764 1.5764 2.0306 2.0307 2.0333 2.0340 4.5849 4.5853 4.7105 4.7105 4.7238 4.7244 5.0516 5.0518 k = 0.5037 0.4999 0.4853 ( 2674 PWs) bands (ev): -48.4635 -48.4635 -27.2669 -27.2668 -26.7690 -26.7688 -26.7154 -26.7154 -17.9404 -17.9404 -17.5301 -17.5300 -17.5291 -17.5291 -0.8037 -0.8037 -0.6758 -0.6756 -0.4063 -0.4063 -0.3888 -0.3887 1.1777 1.1784 1.5521 1.5521 1.5764 1.5764 2.0306 2.0307 2.0333 2.0340 4.5849 4.5853 4.7105 4.7105 4.7238 4.7244 5.0516 5.0517 k = 0.5000 0.4963 0.4927 ( 2668 PWs) bands (ev): -48.4635 -48.4635 -27.2669 -27.2669 -26.7689 -26.7689 -26.7154 -26.7154 -17.9402 -17.9402 -17.5302 -17.5302 -17.5292 -17.5292 -0.8040 -0.8040 -0.6755 -0.6755 -0.4062 -0.4062 -0.3887 -0.3887 1.1777 1.1777 1.5522 1.5522 1.5764 1.5764 2.0306 2.0306 2.0336 2.0336 4.5852 4.5852 4.7107 4.7107 4.7243 4.7243 5.0517 5.0517 k = 0.5000-0.0037-0.0037 ( 2714 PWs) bands (ev): -48.4653 -48.4653 -27.2579 -27.2579 -26.7595 -26.7595 -26.7055 -26.7055 -18.2424 -18.2424 -17.5479 -17.5479 -17.2185 -17.2185 -0.7719 -0.7719 -0.2060 -0.2060 -0.0928 -0.0928 0.0558 0.0558 0.4764 0.4764 1.3226 1.3226 1.3400 1.3400 1.9900 1.9900 2.0218 2.0218 4.3567 4.3567 4.4111 4.4111 4.6876 4.6876 5.0339 5.0339 k = 0.5001 0.0053 0.0053 ( 2718 PWs) bands (ev): -48.4653 -48.4653 -27.2581 -27.2578 -26.7596 -26.7595 -26.7057 -26.7053 -18.2423 -18.2422 -17.5479 -17.5479 -17.2186 -17.2186 -0.7731 -0.7727 -0.2060 -0.2049 -0.0957 -0.0920 0.0541 0.0588 0.4761 0.4775 1.3198 1.3241 1.3396 1.3432 1.9702 1.9819 2.0300 2.0411 4.3562 4.3574 4.4105 4.4118 4.6875 4.6878 5.0336 5.0338 k = 0.5003 0.0143 0.0142 ( 2718 PWs) bands (ev): -48.4653 -48.4653 -27.2582 -27.2578 -26.7597 -26.7594 -26.7059 -26.7051 -18.2417 -18.2417 -17.5481 -17.5480 -17.2190 -17.2190 -0.7763 -0.7754 -0.2051 -0.2029 -0.1000 -0.0932 0.0540 0.0630 0.4768 0.4796 1.3169 1.3239 1.3424 1.3480 1.9453 1.9586 2.0529 2.0650 4.3559 4.3583 4.4100 4.4126 4.6875 4.6880 5.0330 5.0334 k = 0.5004 0.0234 0.0232 ( 2717 PWs) bands (ev): -48.4653 -48.4653 -27.2583 -27.2577 -26.7598 -26.7593 -26.7061 -26.7050 -18.2408 -18.2407 -17.5483 -17.5482 -17.2197 -17.2196 -0.7814 -0.7800 -0.2038 -0.2003 -0.1053 -0.0960 0.0551 0.0678 0.4783 0.4825 1.3141 1.3228 1.3474 1.3541 1.9198 1.9336 2.0771 2.0892 4.3558 4.3595 4.4097 4.4136 4.6876 4.6884 5.0321 5.0327 k = 0.5005 0.0324 0.0321 ( 2716 PWs) bands (ev): -48.4652 -48.4652 -27.2585 -27.2576 -26.7599 -26.7593 -26.7064 -26.7048 -18.2396 -18.2394 -17.5487 -17.5485 -17.2206 -17.2205 -0.7881 -0.7864 -0.2026 -0.1976 -0.1104 -0.0997 0.0573 0.0730 0.4808 0.4863 1.3116 1.3218 1.3538 1.3612 1.8942 1.9086 2.1011 2.1131 4.3559 4.3608 4.4096 4.4147 4.6878 4.6889 5.0309 5.0317 k = 0.5007 0.0414 0.0411 ( 2718 PWs) bands (ev): -48.4652 -48.4652 -27.2586 -27.2576 -26.7601 -26.7593 -26.7067 -26.7047 -18.2379 -18.2378 -17.5491 -17.5489 -17.2217 -17.2216 -0.7964 -0.7943 -0.2028 -0.1958 -0.1142 -0.1032 0.0601 0.0781 0.4840 0.4909 1.3094 1.3211 1.3612 1.3692 1.8691 1.8839 2.1246 2.1364 4.3562 4.3622 4.4097 4.4161 4.6881 4.6894 5.0293 5.0303 k = 0.5008 0.0504 0.0501 ( 2715 PWs) bands (ev): -48.4652 -48.4652 -27.2588 -27.2576 -26.7602 -26.7593 -26.7070 -26.7047 -18.2359 -18.2357 -17.5496 -17.5493 -17.2231 -17.2230 -0.8060 -0.8036 -0.2052 -0.1960 -0.1154 -0.1051 0.0632 0.0830 0.4881 0.4963 1.3075 1.3206 1.3694 1.3780 1.8446 1.8600 2.1475 2.1591 4.3566 4.3638 4.4100 4.4176 4.6884 4.6900 5.0274 5.0286 k = 0.5009 0.0595 0.0590 ( 2715 PWs) bands (ev): -48.4652 -48.4652 -27.2590 -27.2576 -26.7604 -26.7593 -26.7073 -26.7046 -18.2336 -18.2334 -17.5502 -17.5499 -17.2248 -17.2247 -0.8166 -0.8139 -0.2107 -0.1992 -0.1134 -0.1043 0.0661 0.0873 0.4930 0.5024 1.3056 1.3203 1.3784 1.3875 1.8210 1.8370 2.1696 2.1809 4.3572 4.3655 4.4106 4.4194 4.6889 4.6907 5.0251 5.0266 k = 0.5011 0.0685 0.0680 ( 2715 PWs) bands (ev): -48.4652 -48.4652 -27.2592 -27.2576 -26.7606 -26.7593 -26.7076 -26.7045 -18.2309 -18.2306 -17.5508 -17.5505 -17.2267 -17.2266 -0.8281 -0.8251 -0.2192 -0.2057 -0.1084 -0.1006 0.0688 0.0910 0.4986 0.5092 1.3036 1.3199 1.3880 1.3977 1.7988 1.8154 2.1909 2.2020 4.3578 4.3671 4.4115 4.4215 4.6893 4.6914 5.0225 5.0242 k = 0.5012 0.0775 0.0769 ( 2719 PWs) bands (ev): -48.4652 -48.4652 -27.2594 -27.2576 -26.7608 -26.7594 -26.7079 -26.7045 -18.2278 -18.2275 -17.5516 -17.5512 -17.2289 -17.2287 -0.8402 -0.8370 -0.2301 -0.2152 -0.1011 -0.0942 0.0709 0.0939 0.5048 0.5165 1.3013 1.3193 1.3983 1.4085 1.7782 1.7955 2.2112 2.2221 4.3586 4.3688 4.4129 4.4239 4.6898 4.6921 5.0196 5.0215 k = 0.5013 0.0865 0.0859 ( 2714 PWs) bands (ev): -48.4651 -48.4651 -27.2596 -27.2577 -26.7610 -26.7594 -26.7082 -26.7045 -18.2244 -18.2241 -17.5524 -17.5520 -17.2313 -17.2311 -0.8527 -0.8493 -0.2426 -0.2267 -0.0924 -0.0860 0.0725 0.0960 0.5117 0.5244 1.2986 1.3182 1.4092 1.4199 1.7595 1.7775 2.2306 2.2412 4.3595 4.3704 4.4147 4.4266 4.6903 4.6928 5.0163 5.0184 k = 0.5015 0.0956 0.0949 ( 2711 PWs) bands (ev): -48.4651 -48.4651 -27.2598 -27.2577 -26.7612 -26.7595 -26.7086 -26.7045 -18.2207 -18.2203 -17.5533 -17.5528 -17.2339 -17.2338 -0.8654 -0.8618 -0.2563 -0.2398 -0.0830 -0.0767 0.0736 0.0974 0.5192 0.5328 1.2952 1.3164 1.4206 1.4317 1.7431 1.7618 2.2491 2.2594 4.3605 4.3719 4.4169 4.4296 4.6908 4.6934 5.0127 5.0151 k = 0.5016 0.1046 0.1038 ( 2705 PWs) bands (ev): -48.4651 -48.4651 -27.2601 -27.2578 -26.7614 -26.7596 -26.7089 -26.7045 -18.2166 -18.2162 -17.5542 -17.5538 -17.2368 -17.2366 -0.8782 -0.8744 -0.2707 -0.2539 -0.0738 -0.0670 0.0741 0.0981 0.5271 0.5416 1.2910 1.3137 1.4324 1.4440 1.7293 1.7487 2.2665 2.2765 4.3616 4.3734 4.4197 4.4330 4.6913 4.6940 5.0088 5.0115 k = 0.5017 0.1136 0.1128 ( 2711 PWs) bands (ev): -48.4650 -48.4650 -27.2603 -27.2579 -26.7616 -26.7597 -26.7093 -26.7046 -18.2122 -18.2118 -17.5553 -17.5548 -17.2400 -17.2398 -0.8908 -0.8869 -0.2856 -0.2686 -0.0651 -0.0577 0.0743 0.0983 0.5355 0.5506 1.2861 1.3100 1.4445 1.4565 1.7183 1.7382 2.2828 2.2925 4.3628 4.3749 4.4229 4.4367 4.6917 4.6946 5.0047 5.0076 k = 0.5019 0.1226 0.1217 ( 2708 PWs) bands (ev): -48.4650 -48.4650 -27.2606 -27.2580 -26.7618 -26.7598 -26.7096 -26.7047 -18.2074 -18.2070 -17.5564 -17.5558 -17.2434 -17.2432 -0.9031 -0.8991 -0.3007 -0.2836 -0.0577 -0.0492 0.0742 0.0981 0.5444 0.5600 1.2804 1.3052 1.4568 1.4691 1.7104 1.7307 2.2981 2.3075 4.3641 4.3763 4.4265 4.4408 4.6921 4.6950 5.0004 5.0036 k = 0.5020 0.1316 0.1307 ( 2712 PWs) bands (ev): -48.4650 -48.4650 -27.2609 -27.2581 -26.7621 -26.7599 -26.7100 -26.7048 -18.2024 -18.2019 -17.5575 -17.5570 -17.2471 -17.2468 -0.9151 -0.9110 -0.3160 -0.2989 -0.0519 -0.0421 0.0740 0.0976 0.5538 0.5697 1.2741 1.2996 1.4692 1.4818 1.7054 1.7260 2.3122 2.3213 4.3655 4.3778 4.4305 4.4451 4.6924 4.6954 4.9959 4.9994 k = 0.5021 0.1407 0.1396 ( 2716 PWs) bands (ev): -48.4649 -48.4649 -27.2611 -27.2582 -26.7624 -26.7601 -26.7104 -26.7049 -18.1970 -18.1966 -17.5587 -17.5581 -17.2510 -17.2507 -0.9265 -0.9223 -0.3312 -0.3141 -0.0481 -0.0370 0.0740 0.0970 0.5636 0.5797 1.2674 1.2932 1.4815 1.4944 1.7034 1.7241 2.3252 2.3339 4.3672 4.3794 4.4348 4.4497 4.6926 4.6957 4.9913 4.9952 k = 0.5023 0.1497 0.1486 ( 2712 PWs) bands (ev): -48.4649 -48.4649 -27.2614 -27.2584 -26.7626 -26.7602 -26.7107 -26.7051 -18.1913 -18.1909 -17.5600 -17.5593 -17.2551 -17.2549 -0.9374 -0.9331 -0.3462 -0.3292 -0.0466 -0.0341 0.0740 0.0963 0.5741 0.5901 1.2606 1.2864 1.4936 1.5067 1.7043 1.7248 2.3371 2.3454 4.3690 4.3812 4.4394 4.4546 4.6927 4.6958 4.9867 4.9910 k = 0.5024 0.1587 0.1576 ( 2708 PWs) bands (ev): -48.4648 -48.4648 -27.2617 -27.2585 -26.7629 -26.7604 -26.7111 -26.7052 -18.1854 -18.1849 -17.5613 -17.5606 -17.2595 -17.2592 -0.9475 -0.9432 -0.3610 -0.3441 -0.0474 -0.0336 0.0740 0.0953 0.5853 0.6010 1.2540 1.2794 1.5053 1.5187 1.7076 1.7280 2.3477 2.3557 4.3710 4.3831 4.4442 4.4597 4.6927 4.6959 4.9821 4.9869 k = 0.5025 0.1677 0.1665 ( 2708 PWs) bands (ev): -48.4648 -48.4648 -27.2619 -27.2587 -26.7631 -26.7606 -26.7115 -26.7054 -18.1791 -18.1787 -17.5626 -17.5619 -17.2641 -17.2638 -0.9569 -0.9525 -0.3755 -0.3587 -0.0505 -0.0356 0.0735 0.0936 0.5974 0.6126 1.2479 1.2727 1.5166 1.5302 1.7132 1.7333 2.3572 2.3649 4.3733 4.3853 4.4493 4.4650 4.6926 4.6958 4.9777 4.9830 k = 0.5027 0.1768 0.1755 ( 2710 PWs) bands (ev): -48.4648 -48.4648 -27.2622 -27.2589 -26.7634 -26.7608 -26.7118 -26.7056 -18.1726 -18.1721 -17.5640 -17.5633 -17.2690 -17.2687 -0.9654 -0.9610 -0.3896 -0.3729 -0.0556 -0.0399 0.0720 0.0909 0.6105 0.6250 1.2425 1.2664 1.5274 1.5412 1.7206 1.7404 2.3655 2.3728 4.3759 4.3878 4.4545 4.4705 4.6924 4.6957 4.9736 4.9794 k = 0.5028 0.1858 0.1844 ( 2710 PWs) bands (ev): -48.4647 -48.4647 -27.2625 -27.2591 -26.7637 -26.7610 -26.7122 -26.7058 -18.1659 -18.1654 -17.5654 -17.5646 -17.2741 -17.2738 -0.9731 -0.9686 -0.4032 -0.3866 -0.0624 -0.0461 0.0692 0.0867 0.6249 0.6384 1.2381 1.2609 1.5376 1.5516 1.7295 1.7490 2.3726 2.3795 4.3788 4.3906 4.4598 4.4761 4.6923 4.6955 4.9697 4.9761 k = 0.5029 0.1948 0.1934 ( 2708 PWs) bands (ev): -48.4647 -48.4647 -27.2628 -27.2593 -26.7639 -26.7612 -26.7125 -26.7060 -18.1589 -18.1584 -17.5668 -17.5660 -17.2794 -17.2791 -0.9799 -0.9754 -0.4163 -0.3998 -0.0706 -0.0540 0.0644 0.0805 0.6406 0.6531 1.2348 1.2564 1.5473 1.5615 1.7396 1.7588 2.3785 2.3849 4.3821 4.3938 4.4653 4.4818 4.6921 4.6953 4.9663 4.9732 k = 0.5031 0.2038 0.2023 ( 2709 PWs) bands (ev): -48.4646 -48.4646 -27.2630 -27.2595 -26.7642 -26.7614 -26.7129 -26.7062 -18.1516 -18.1511 -17.5682 -17.5673 -17.2850 -17.2847 -0.9857 -0.9812 -0.4288 -0.4125 -0.0801 -0.0632 0.0574 0.0722 0.6579 0.6692 1.2326 1.2529 1.5564 1.5707 1.7504 1.7694 2.3831 2.3892 4.3856 4.3973 4.4708 4.4876 4.6919 4.6951 4.9632 4.9707 k = 0.5032 0.2129 0.2113 ( 2703 PWs) bands (ev): -48.4646 -48.4646 -27.2633 -27.2597 -26.7645 -26.7616 -26.7132 -26.7064 -18.1442 -18.1436 -17.5695 -17.5687 -17.2908 -17.2904 -0.9905 -0.9860 -0.4408 -0.4245 -0.0905 -0.0734 0.0479 0.0614 0.6767 0.6869 1.2317 1.2505 1.5649 1.5794 1.7618 1.7807 2.3866 2.3922 4.3896 4.4012 4.4764 4.4935 4.6918 4.6949 4.9606 4.9687 k = 0.5033 0.2219 0.2203 ( 2709 PWs) bands (ev): -48.4645 -48.4645 -27.2636 -27.2599 -26.7648 -26.7619 -26.7135 -26.7067 -18.1365 -18.1360 -17.5709 -17.5701 -17.2968 -17.2964 -0.9944 -0.9899 -0.4520 -0.4358 -0.1017 -0.0846 0.0358 0.0482 0.6972 0.7062 1.2318 1.2492 1.5728 1.5876 1.7734 1.7921 2.3888 2.3939 4.3940 4.4055 4.4820 4.4994 4.6917 4.6949 4.9585 4.9672 k = 0.5035 0.2309 0.2292 ( 2710 PWs) bands (ev): -48.4645 -48.4645 -27.2639 -27.2602 -26.7651 -26.7621 -26.7138 -26.7070 -18.1287 -18.1282 -17.5723 -17.5714 -17.3030 -17.3026 -0.9973 -0.9928 -0.4626 -0.4465 -0.1135 -0.0964 0.0211 0.0324 0.7193 0.7273 1.2330 1.2489 1.5801 1.5951 1.7851 1.8037 2.3898 2.3944 4.3987 4.4103 4.4877 4.5054 4.6919 4.6949 4.9569 4.9661 k = 0.5036 0.2399 0.2382 ( 2704 PWs) bands (ev): -48.4644 -48.4644 -27.2641 -27.2604 -26.7653 -26.7623 -26.7141 -26.7072 -18.1207 -18.1201 -17.5736 -17.5727 -17.3095 -17.3091 -0.9992 -0.9947 -0.4724 -0.4564 -0.1257 -0.1087 0.0040 0.0144 0.7430 0.7500 1.2351 1.2494 1.5868 1.6021 1.7966 1.8152 2.3895 2.3938 4.4039 4.4155 4.4935 4.5115 4.6922 4.6952 4.9558 4.9655 k = 0.5037 0.2490 0.2471 ( 2702 PWs) bands (ev): -48.4644 -48.4644 -27.2644 -27.2607 -26.7656 -26.7626 -26.7144 -26.7075 -18.1125 -18.1120 -17.5748 -17.5739 -17.3161 -17.3157 -1.0002 -0.9957 -0.4814 -0.4655 -0.1384 -0.1213 -0.0154 -0.0058 0.7680 0.7742 1.2380 1.2508 1.5928 1.6084 1.8079 1.8264 2.3881 2.3919 4.4096 4.4212 4.4993 4.5176 4.6927 4.6956 4.9552 4.9654 k = 0.5039 0.2580 0.2561 ( 2696 PWs) bands (ev): -48.4643 -48.4643 -27.2646 -27.2609 -26.7659 -26.7628 -26.7147 -26.7078 -18.1042 -18.1037 -17.5760 -17.5751 -17.3230 -17.3225 -1.0002 -0.9957 -0.4897 -0.4738 -0.1512 -0.1343 -0.0367 -0.0279 0.7943 0.8001 1.2414 1.2528 1.5983 1.6142 1.8188 1.8372 2.3855 2.3888 4.4157 4.4273 4.5052 4.5238 4.6935 4.6963 4.9551 4.9658 k = 0.5040 0.2670 0.2650 ( 2697 PWs) bands (ev): -48.4643 -48.4643 -27.2649 -27.2612 -26.7661 -26.7631 -26.7149 -26.7081 -18.0958 -18.0953 -17.5771 -17.5762 -17.3300 -17.3296 -0.9993 -0.9948 -0.4971 -0.4812 -0.1643 -0.1475 -0.0599 -0.0516 0.8217 0.8273 1.2452 1.2553 1.6032 1.6194 1.8292 1.8476 2.3817 2.3845 4.4222 4.4338 4.5112 4.5301 4.6945 4.6973 4.9554 4.9665 k = 0.5041 0.2760 0.2740 ( 2697 PWs) bands (ev): -48.4642 -48.4642 -27.2651 -27.2614 -26.7664 -26.7634 -26.7152 -26.7084 -18.0874 -18.0868 -17.5782 -17.5772 -17.3373 -17.3368 -0.9975 -0.9930 -0.5036 -0.4878 -0.1775 -0.1607 -0.0844 -0.0767 0.8501 0.8557 1.2493 1.2580 1.6074 1.6240 1.8392 1.8574 2.3767 2.3790 4.4293 4.4408 4.5172 4.5365 4.6957 4.6984 4.9561 4.9676 k = 0.5043 0.2851 0.2830 ( 2695 PWs) bands (ev): -48.4642 -48.4642 -27.2653 -27.2617 -26.7666 -26.7637 -26.7154 -26.7087 -18.0788 -18.0783 -17.5791 -17.5780 -17.3447 -17.3442 -0.9948 -0.9904 -0.5093 -0.4936 -0.1907 -0.1741 -0.1101 -0.1029 0.8793 0.8852 1.2534 1.2609 1.6111 1.6281 1.8487 1.8667 2.3705 2.3724 4.4367 4.4482 4.5234 4.5431 4.6972 4.6999 4.9572 4.9691 k = 0.5044 0.2941 0.2919 ( 2697 PWs) bands (ev): -48.4641 -48.4641 -27.2655 -27.2620 -26.7669 -26.7640 -26.7156 -26.7090 -18.0703 -18.0697 -17.5798 -17.5788 -17.3523 -17.3518 -0.9913 -0.9869 -0.5140 -0.4984 -0.2040 -0.1876 -0.1366 -0.1297 0.9091 0.9155 1.2574 1.2639 1.6141 1.6315 1.8576 1.8754 2.3632 2.3646 4.4447 4.4561 4.5298 4.5497 4.6989 4.7015 4.9587 4.9709 k = 0.5045 0.3031 0.3009 ( 2697 PWs) bands (ev): -48.4641 -48.4641 -27.2657 -27.2623 -26.7671 -26.7642 -26.7158 -26.7094 -18.0617 -18.0612 -17.5805 -17.5794 -17.3600 -17.3596 -0.9870 -0.9826 -0.5180 -0.5025 -0.2173 -0.2013 -0.1634 -0.1570 0.9395 0.9466 1.2613 1.2668 1.6167 1.6344 1.8661 1.8836 2.3548 2.3558 4.4530 4.4642 4.5362 4.5566 4.7008 4.7034 4.9605 4.9730 k = 0.5047 0.3121 0.3098 ( 2695 PWs) bands (ev): -48.4640 -48.4640 -27.2659 -27.2625 -26.7673 -26.7645 -26.7160 -26.7097 -18.0531 -18.0526 -17.5810 -17.5799 -17.3679 -17.3674 -0.9819 -0.9776 -0.5211 -0.5057 -0.2310 -0.2159 -0.1899 -0.1839 0.9702 0.9780 1.2647 1.2697 1.6186 1.6368 1.8742 1.8912 2.3453 2.3458 4.4617 4.4727 4.5429 4.5636 4.7029 4.7055 4.9626 4.9753 k = 0.5048 0.3211 0.3188 ( 2696 PWs) bands (ev): -48.4640 -48.4640 -27.2661 -27.2628 -26.7676 -26.7648 -26.7161 -26.7100 -18.0446 -18.0441 -17.5813 -17.5802 -17.3760 -17.3755 -0.9761 -0.9719 -0.5233 -0.5081 -0.2456 -0.2331 -0.2146 -0.2089 1.0009 1.0096 1.2678 1.2724 1.6201 1.6387 1.8819 1.8984 2.3345 2.3350 4.4707 4.4815 4.5497 4.5708 4.7051 4.7078 4.9649 4.9778 k = 0.5049 0.3302 0.3277 ( 2690 PWs) bands (ev): -48.4640 -48.4640 -27.2663 -27.2631 -26.7678 -26.7651 -26.7162 -26.7103 -18.0362 -18.0357 -17.5814 -17.5803 -17.3841 -17.3836 -0.9697 -0.9656 -0.5249 -0.5098 -0.2629 -0.2550 -0.2368 -0.2283 1.0315 1.0412 1.2705 1.2751 1.6212 1.6401 1.8892 1.9052 2.3226 2.3234 4.4799 4.4904 4.5568 4.5783 4.7073 4.7102 4.9675 4.9806 k = 0.5050 0.3392 0.3367 ( 2686 PWs) bands (ev): -48.4639 -48.4639 -27.2664 -27.2633 -26.7679 -26.7653 -26.7163 -26.7106 -18.0279 -18.0274 -17.5813 -17.5802 -17.3924 -17.3919 -0.9626 -0.9586 -0.5258 -0.5109 -0.2851 -0.2797 -0.2550 -0.2429 1.0616 1.0723 1.2728 1.2781 1.6219 1.6411 1.8963 1.9116 2.3096 2.3108 4.4893 4.4994 4.5641 4.5860 4.7097 4.7127 4.9702 4.9835 k = 0.5052 0.3482 0.3457 ( 2682 PWs) bands (ev): -48.4639 -48.4639 -27.2666 -27.2636 -26.7681 -26.7656 -26.7164 -26.7109 -18.0197 -18.0192 -17.5810 -17.5798 -17.4008 -17.4002 -0.9549 -0.9510 -0.5262 -0.5117 -0.3103 -0.3051 -0.2694 -0.2555 1.0906 1.1026 1.2752 1.2815 1.6221 1.6418 1.9031 1.9177 2.2957 2.2974 4.4988 4.5084 4.5716 4.5939 4.7121 4.7152 4.9732 4.9866 k = 0.5053 0.3572 0.3546 ( 2680 PWs) bands (ev): -48.4638 -48.4638 -27.2667 -27.2638 -26.7683 -26.7659 -26.7165 -26.7113 -18.0117 -18.0113 -17.5804 -17.5792 -17.4092 -17.4087 -0.9467 -0.9429 -0.5263 -0.5124 -0.3358 -0.3304 -0.2819 -0.2672 1.1179 1.1311 1.2782 1.2859 1.6221 1.6422 1.9098 1.9235 2.2809 2.2831 4.5081 4.5172 4.5795 4.6021 4.7144 4.7178 4.9763 4.9898 k = 0.5054 0.3663 0.3636 ( 2675 PWs) bands (ev): -48.4638 -48.4638 -27.2668 -27.2641 -26.7684 -26.7661 -26.7165 -26.7116 -18.0040 -18.0035 -17.5795 -17.5784 -17.4177 -17.4172 -0.9379 -0.9343 -0.5266 -0.5134 -0.3605 -0.3546 -0.2933 -0.2782 1.1425 1.1569 1.2829 1.2922 1.6217 1.6422 1.9163 1.9291 2.2654 2.2680 4.5173 4.5257 4.5877 4.6106 4.7167 4.7204 4.9796 4.9931 k = 0.5056 0.3753 0.3725 ( 2677 PWs) bands (ev): -48.4638 -48.4638 -27.2669 -27.2643 -26.7685 -26.7664 -26.7166 -26.7119 -17.9965 -17.9961 -17.5783 -17.5772 -17.4263 -17.4257 -0.9287 -0.9253 -0.5276 -0.5154 -0.3835 -0.3769 -0.3041 -0.2887 1.1630 1.1781 1.2908 1.3017 1.6210 1.6419 1.9228 1.9345 2.2491 2.2521 4.5262 4.5339 4.5963 4.6194 4.7189 4.7229 4.9831 4.9966 k = 0.5057 0.3843 0.3815 ( 2679 PWs) bands (ev): -48.4637 -48.4637 -27.2670 -27.2646 -26.7687 -26.7666 -26.7166 -26.7122 -17.9893 -17.9889 -17.5769 -17.5757 -17.4348 -17.4343 -0.9190 -0.9157 -0.5300 -0.5194 -0.4037 -0.3961 -0.3143 -0.2988 1.1785 1.1933 1.3033 1.3154 1.6200 1.6414 1.9292 1.9399 2.2322 2.2357 4.5346 4.5416 4.6053 4.6284 4.7209 4.7253 4.9867 5.0001 k = 0.5058 0.3933 0.3904 ( 2683 PWs) bands (ev): -48.4637 -48.4637 -27.2671 -27.2649 -26.7688 -26.7669 -26.7166 -26.7126 -17.9825 -17.9821 -17.5751 -17.5739 -17.4434 -17.4428 -0.9088 -0.9057 -0.5349 -0.5264 -0.4202 -0.4109 -0.3240 -0.3083 1.1884 1.2019 1.3209 1.3336 1.6186 1.6405 1.9357 1.9452 2.2147 2.2186 4.5425 4.5487 4.6147 4.6376 4.7226 4.7275 4.9906 5.0039 k = 0.5060 0.4024 0.3994 ( 2687 PWs) bands (ev): -48.4637 -48.4637 -27.2672 -27.2651 -26.7689 -26.7671 -26.7166 -26.7129 -17.9760 -17.9757 -17.5729 -17.5718 -17.4520 -17.4513 -0.8982 -0.8954 -0.5434 -0.5372 -0.4319 -0.4208 -0.3333 -0.3174 1.1936 1.2053 1.3423 1.3556 1.6169 1.6392 1.9422 1.9507 2.1969 2.2011 4.5497 4.5552 4.6243 4.6469 4.7241 4.7295 4.9945 5.0077 k = 0.5061 0.4114 0.4084 ( 2687 PWs) bands (ev): -48.4636 -48.4636 -27.2672 -27.2653 -26.7690 -26.7674 -26.7166 -26.7132 -17.9700 -17.9696 -17.5704 -17.5693 -17.4605 -17.4598 -0.8873 -0.8847 -0.5556 -0.5515 -0.4386 -0.4257 -0.3421 -0.3260 1.1953 1.2053 1.3659 1.3800 1.6146 1.6374 1.9490 1.9562 2.1788 2.1834 4.5563 4.5611 4.6342 4.6563 4.7253 4.7312 4.9988 5.0117 k = 0.5062 0.4204 0.4173 ( 2682 PWs) bands (ev): -48.4636 -48.4636 -27.2672 -27.2655 -26.7690 -26.7676 -26.7165 -26.7135 -17.9644 -17.9641 -17.5675 -17.5664 -17.4689 -17.4682 -0.8760 -0.8736 -0.5708 -0.5683 -0.4411 -0.4269 -0.3504 -0.3343 1.1948 1.2032 1.3903 1.4054 1.6118 1.6351 1.9560 1.9620 2.1606 2.1654 4.5622 4.5663 4.6441 4.6656 4.7261 4.7327 5.0033 5.0159 k = 0.5064 0.4294 0.4263 ( 2680 PWs) bands (ev): -48.4636 -48.4636 -27.2672 -27.2657 -26.7691 -26.7678 -26.7164 -26.7138 -17.9593 -17.9590 -17.5642 -17.5631 -17.4772 -17.4765 -0.8645 -0.8624 -0.5878 -0.5863 -0.4405 -0.4254 -0.3584 -0.3421 1.1929 1.2000 1.4147 1.4310 1.6083 1.6321 1.9634 1.9682 2.1424 2.1474 4.5674 4.5708 4.6540 4.6747 4.7264 4.7337 5.0080 5.0202 k = 0.5065 0.4385 0.4352 ( 2678 PWs) bands (ev): -48.4636 -48.4636 -27.2672 -27.2659 -26.7691 -26.7680 -26.7163 -26.7140 -17.9548 -17.9545 -17.5605 -17.5594 -17.4854 -17.4846 -0.8529 -0.8510 -0.6054 -0.6046 -0.4378 -0.4221 -0.3661 -0.3496 1.1902 1.1961 1.4386 1.4561 1.6040 1.6282 1.9712 1.9747 2.1244 2.1295 4.5718 4.5747 4.6637 4.6836 4.7262 4.7342 5.0131 5.0248 k = 0.5066 0.4475 0.4442 ( 2678 PWs) bands (ev): -48.4636 -48.4636 -27.2672 -27.2661 -26.7691 -26.7681 -26.7162 -26.7143 -17.9508 -17.9506 -17.5565 -17.5554 -17.4934 -17.4926 -0.8414 -0.8397 -0.6228 -0.6224 -0.4339 -0.4177 -0.3734 -0.3567 1.1872 1.1921 1.4615 1.4803 1.5987 1.6233 1.9796 1.9819 2.1067 2.1119 4.5756 4.5780 4.6730 4.6920 4.7254 4.7342 5.0186 5.0297 k = 0.5068 0.4565 0.4532 ( 2680 PWs) bands (ev): -48.4635 -48.4635 -27.2672 -27.2663 -26.7691 -26.7683 -26.7161 -26.7145 -17.9475 -17.9473 -17.5520 -17.5509 -17.5012 -17.5004 -0.8303 -0.8289 -0.6393 -0.6389 -0.4291 -0.4126 -0.3803 -0.3636 1.1843 1.1882 1.4830 1.5031 1.5923 1.6171 1.9887 1.9897 2.0897 2.0947 4.5788 4.5806 4.6819 4.6998 4.7239 4.7336 5.0244 5.0348 k = 0.5069 0.4655 0.4621 ( 2680 PWs) bands (ev): -48.4635 -48.4635 -27.2671 -27.2665 -26.7691 -26.7685 -26.7159 -26.7147 -17.9447 -17.9446 -17.5471 -17.5460 -17.5088 -17.5080 -0.8200 -0.8189 -0.6539 -0.6536 -0.4238 -0.4071 -0.3870 -0.3701 1.1817 1.1848 1.5030 1.5242 1.5846 1.6096 1.9984 1.9985 2.0734 2.0782 4.5812 4.5827 4.6901 4.7070 4.7218 4.7324 5.0306 5.0403 k = 0.5070 0.4745 0.4711 ( 2680 PWs) bands (ev): -48.4635 -48.4635 -27.2671 -27.2666 -26.7691 -26.7686 -26.7158 -26.7150 -17.9426 -17.9425 -17.5418 -17.5408 -17.5162 -17.5153 -0.8114 -0.8106 -0.6657 -0.6653 -0.4181 -0.4015 -0.3932 -0.3765 1.1796 1.1819 1.5212 1.5436 1.5754 1.6003 2.0081 2.0092 2.0581 2.0624 4.5831 4.5841 4.6977 4.7135 4.7188 4.7304 5.0372 5.0460 k = 0.5072 0.4836 0.4800 ( 2672 PWs) bands (ev): -48.4635 -48.4635 -27.2670 -27.2667 -26.7690 -26.7687 -26.7156 -26.7152 -17.9412 -17.9411 -17.5361 -17.5351 -17.5233 -17.5224 -0.8056 -0.8052 -0.6733 -0.6731 -0.4123 -0.4006 -0.3943 -0.3827 1.1783 1.1797 1.5376 1.5607 1.5649 1.5893 2.0188 2.0209 2.0438 2.0475 4.5843 4.5850 4.7045 4.7151 4.7192 4.7277 5.0444 5.0523 k = 0.5073 0.4926 0.4890 ( 2674 PWs) bands (ev): -48.4635 -48.4635 -27.2669 -27.2668 -26.7690 -26.7688 -26.7154 -26.7154 -17.9404 -17.9404 -17.5301 -17.5300 -17.5291 -17.5291 -0.8037 -0.8037 -0.6758 -0.6756 -0.4063 -0.4063 -0.3888 -0.3887 1.1777 1.1784 1.5521 1.5521 1.5764 1.5764 2.0306 2.0307 2.0333 2.0340 4.5849 4.5853 4.7105 4.7105 4.7238 4.7244 5.0516 5.0518 Writing output data file ScF3.save init_run : 0.69s CPU 0.41s WALL ( 1 calls) electrons : 200.79s CPU 118.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.09s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 200.79s CPU 118.54s 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 0.00s WALL ( 1 calls) newd : 0.11s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.26s WALL ( 325 calls) cegterg : 185.85s CPU 108.96s WALL ( 358 calls) Called by sum_band: Called by *egterg: h_psi : 95.49s CPU 57.32s WALL ( 6270 calls) s_psi : 3.83s CPU 2.12s WALL ( 6270 calls) g_psi : 0.26s CPU 0.13s WALL ( 5587 calls) cdiaghg : 80.61s CPU 46.54s WALL ( 5912 calls) cegterg:over : 7.65s CPU 4.09s WALL ( 5587 calls) cegterg:upda : 4.79s CPU 2.78s WALL ( 5587 calls) cegterg:last : 2.83s CPU 1.59s WALL ( 1124 calls) cdiaghg:chol : 3.91s CPU 2.40s WALL ( 5912 calls) cdiaghg:inve : 2.46s CPU 1.37s WALL ( 5912 calls) cdiaghg:para : 3.99s CPU 2.48s WALL ( 11824 calls) Called by h_psi: h_psi:vloc : 86.21s CPU 51.86s WALL ( 6270 calls) h_psi:vnl : 9.07s CPU 5.35s WALL ( 6270 calls) add_vuspsi : 5.12s CPU 2.97s WALL ( 6270 calls) General routines calbec : 3.91s CPU 2.36s WALL ( 6270 calls) fft : 0.05s CPU 0.03s WALL ( 19 calls) ffts : 0.03s CPU 0.01s WALL ( 4 calls) fftw : 81.22s CPU 48.89s WALL ( 588916 calls) interpolate : 0.04s CPU 0.02s WALL ( 4 calls) davcio : 0.32s CPU 0.42s WALL ( 650 calls) Parallel routines fft_scatter : 39.72s CPU 23.76s WALL ( 588939 calls) PWSCF : 3m31.71s CPU 2m23.62s WALL This run was terminated on: 3:17:19 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=