Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./HgCl.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 49 14 2923 851 133 Max 113 50 15 2926 870 135 Sum 4065 1797 517 105307 31025 4825 bravais-lattice index = 14 lattice parameter (alat) = 11.8975 a.u. unit-cell volume = 734.1916 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.897544 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.747961 celldm(5)= -0.747961 celldm(6)= 0.495922 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.495922 0.868367 0.000000 ) a(3) = ( -0.747961 -0.434184 0.502035 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.571097 0.995946 ) b(2) = ( 0.000000 1.151586 0.995946 ) b(3) = ( 0.000000 0.000000 1.991893 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0000000 0.0000000 0.0199189), wk = 0.0030581 k( 3) = ( 0.0000000 0.0000000 0.0398379), wk = 0.0030581 k( 4) = ( 0.0000000 0.0000000 0.0597568), wk = 0.0030581 k( 5) = ( 0.0000000 0.0000000 0.0796757), wk = 0.0030581 k( 6) = ( 0.0000000 0.0000000 0.0995946), wk = 0.0030581 k( 7) = ( 0.0000000 0.0000000 0.1195136), wk = 0.0030581 k( 8) = ( 0.0000000 0.0000000 0.1394325), wk = 0.0030581 k( 9) = ( 0.0000000 0.0000000 0.1593514), wk = 0.0030581 k( 10) = ( 0.0000000 0.0000000 0.1792703), wk = 0.0030581 k( 11) = ( 0.0000000 0.0000000 0.1991893), wk = 0.0030581 k( 12) = ( 0.0000000 0.0000000 0.2191082), wk = 0.0030581 k( 13) = ( 0.0000000 0.0000000 0.2390271), wk = 0.0030581 k( 14) = ( 0.0000000 0.0000000 0.2589461), wk = 0.0030581 k( 15) = ( 0.0000000 0.0000000 0.2788650), wk = 0.0030581 k( 16) = ( 0.0000000 0.0000000 0.2987839), wk = 0.0030581 k( 17) = ( 0.0000000 0.0000000 0.3187028), wk = 0.0030581 k( 18) = ( 0.0000000 0.0000000 0.3386218), wk = 0.0030581 k( 19) = ( 0.0000000 0.0000000 0.3585407), wk = 0.0030581 k( 20) = ( 0.0000000 0.0000000 0.3784596), wk = 0.0030581 k( 21) = ( 0.0000000 0.0000000 0.3983785), wk = 0.0030581 k( 22) = ( 0.0000000 0.0000000 0.4182975), wk = 0.0030581 k( 23) = ( 0.0000000 0.0000000 0.4382164), wk = 0.0030581 k( 24) = ( 0.0000000 0.0000000 0.4581353), wk = 0.0030581 k( 25) = ( 0.0000000 0.0000000 0.4780543), wk = 0.0030581 k( 26) = ( 0.0000000 0.0000000 0.4979732), wk = 0.0030581 k( 27) = ( 0.0000000 0.0000000 0.5178921), wk = 0.0030581 k( 28) = ( 0.0000000 0.0000000 0.5378110), wk = 0.0030581 k( 29) = ( 0.0000000 0.0000000 0.5577300), wk = 0.0030581 k( 30) = ( 0.0000000 0.0000000 0.5776489), wk = 0.0030581 k( 31) = ( 0.0000000 0.0000000 0.5975678), wk = 0.0030581 k( 32) = ( 0.0000000 0.0000000 0.6174867), wk = 0.0030581 k( 33) = ( 0.0000000 0.0000000 0.6374057), wk = 0.0030581 k( 34) = ( 0.0000000 0.0000000 0.6573246), wk = 0.0030581 k( 35) = ( 0.0000000 0.0000000 0.6772435), wk = 0.0030581 k( 36) = ( 0.0000000 0.0000000 0.6971625), wk = 0.0030581 k( 37) = ( 0.0000000 0.0000000 0.7170814), wk = 0.0030581 k( 38) = ( 0.0000000 0.0000000 0.7370003), wk = 0.0030581 k( 39) = ( 0.0000000 0.0000000 0.7569192), wk = 0.0030581 k( 40) = ( 0.0000000 0.0000000 0.7768382), wk = 0.0030581 k( 41) = ( 0.0000000 0.0000000 0.7967571), wk = 0.0030581 k( 42) = ( 0.0000000 0.0000000 0.8166760), wk = 0.0030581 k( 43) = ( 0.0000000 0.0000000 0.8365949), wk = 0.0030581 k( 44) = ( 0.0000000 0.0000000 0.8565139), wk = 0.0030581 k( 45) = ( 0.0000000 0.0000000 0.8764328), wk = 0.0030581 k( 46) = ( 0.0000000 0.0000000 0.8963517), wk = 0.0030581 k( 47) = ( 0.0000000 0.0000000 0.9162706), wk = 0.0030581 k( 48) = ( 0.0000000 0.0000000 0.9361896), wk = 0.0030581 k( 49) = ( 0.0000000 0.0000000 0.9561085), wk = 0.0030581 k( 50) = ( 0.0000000 0.0000000 0.9760274), wk = 0.0030581 k( 51) = ( 0.0000000 0.0000000 0.9959464), wk = 0.0030581 k( 52) = ( 0.0000000 0.0000000 0.9959464), wk = 0.0030581 k( 53) = ( -0.0093602 0.0161247 0.9959464), wk = 0.0030581 k( 54) = ( -0.0187205 0.0322494 0.9959464), wk = 0.0030581 k( 55) = ( -0.0280807 0.0483742 0.9959464), wk = 0.0030581 k( 56) = ( -0.0374409 0.0644989 0.9959464), wk = 0.0030581 k( 57) = ( -0.0468012 0.0806236 0.9959464), wk = 0.0030581 k( 58) = ( -0.0561614 0.0967483 0.9959464), wk = 0.0030581 k( 59) = ( -0.0655217 0.1128730 0.9959464), wk = 0.0030581 k( 60) = ( -0.0748819 0.1289978 0.9959464), wk = 0.0030581 k( 61) = ( -0.0842421 0.1451225 0.9959464), wk = 0.0030581 k( 62) = ( -0.0842421 0.1451225 0.9959464), wk = 0.0030581 k( 63) = ( -0.0911714 0.1570595 0.9821439), wk = 0.0030581 k( 64) = ( -0.0981007 0.1689964 0.9683415), wk = 0.0030581 k( 65) = ( -0.1050300 0.1809334 0.9545391), wk = 0.0030581 k( 66) = ( -0.1119593 0.1928704 0.9407367), wk = 0.0030581 k( 67) = ( -0.1188886 0.2048074 0.9269343), wk = 0.0030581 k( 68) = ( -0.1258179 0.2167444 0.9131318), wk = 0.0030581 k( 69) = ( -0.1327472 0.2286814 0.8993294), wk = 0.0030581 k( 70) = ( -0.1396765 0.2406183 0.8855270), wk = 0.0030581 k( 71) = ( -0.1466058 0.2525553 0.8717246), wk = 0.0030581 k( 72) = ( -0.1535351 0.2644923 0.8579222), wk = 0.0030581 k( 73) = ( -0.1604644 0.2764293 0.8441198), wk = 0.0030581 k( 74) = ( -0.1673937 0.2883663 0.8303173), wk = 0.0030581 k( 75) = ( -0.1743230 0.3003032 0.8165149), wk = 0.0030581 k( 76) = ( -0.1812523 0.3122402 0.8027125), wk = 0.0030581 k( 77) = ( -0.1881816 0.3241772 0.7889101), wk = 0.0030581 k( 78) = ( -0.1951109 0.3361142 0.7751077), wk = 0.0030581 k( 79) = ( -0.2020402 0.3480512 0.7613052), wk = 0.0030581 k( 80) = ( -0.2089695 0.3599882 0.7475028), wk = 0.0030581 k( 81) = ( -0.2158988 0.3719252 0.7337004), wk = 0.0030581 k( 82) = ( -0.2228281 0.3838621 0.7198980), wk = 0.0030581 k( 83) = ( -0.2297574 0.3957991 0.7060956), wk = 0.0030581 k( 84) = ( -0.2366867 0.4077361 0.6922931), wk = 0.0030581 k( 85) = ( -0.2436160 0.4196731 0.6784907), wk = 0.0030581 k( 86) = ( -0.2505453 0.4316101 0.6646883), wk = 0.0030581 k( 87) = ( -0.2574746 0.4435471 0.6508859), wk = 0.0030581 k( 88) = ( -0.2644039 0.4554840 0.6370835), wk = 0.0030581 k( 89) = ( -0.2713332 0.4674210 0.6232811), wk = 0.0030581 k( 90) = ( -0.2782625 0.4793580 0.6094787), wk = 0.0030581 k( 91) = ( -0.2851918 0.4912950 0.5956762), wk = 0.0030581 k( 92) = ( -0.2921211 0.5032320 0.5818738), wk = 0.0030581 k( 93) = ( -0.2921211 0.5032320 0.5818738), wk = 0.0030581 k( 94) = ( -0.2851658 0.4912503 0.5680197), wk = 0.0030581 k( 95) = ( -0.2782105 0.4792685 0.5541655), wk = 0.0030581 k( 96) = ( -0.2712553 0.4672868 0.5403114), wk = 0.0030581 k( 97) = ( -0.2643000 0.4553051 0.5264573), wk = 0.0030581 k( 98) = ( -0.2573447 0.4433234 0.5126031), wk = 0.0030581 k( 99) = ( -0.2503895 0.4313417 0.4987490), wk = 0.0030581 k( 100) = ( -0.2434342 0.4193600 0.4848948), wk = 0.0030581 k( 101) = ( -0.2364789 0.4073783 0.4710407), wk = 0.0030581 k( 102) = ( -0.2295237 0.3953966 0.4571866), wk = 0.0030581 k( 103) = ( -0.2225684 0.3834148 0.4433324), wk = 0.0030581 k( 104) = ( -0.2156132 0.3714331 0.4294783), wk = 0.0030581 k( 105) = ( -0.2086579 0.3594514 0.4156242), wk = 0.0030581 k( 106) = ( -0.2017026 0.3474697 0.4017700), wk = 0.0030581 k( 107) = ( -0.1947474 0.3354880 0.3879159), wk = 0.0030581 k( 108) = ( -0.1877921 0.3235063 0.3740617), wk = 0.0030581 k( 109) = ( -0.1808368 0.3115246 0.3602076), wk = 0.0030581 k( 110) = ( -0.1738816 0.2995428 0.3463535), wk = 0.0030581 k( 111) = ( -0.1669263 0.2875611 0.3324993), wk = 0.0030581 k( 112) = ( -0.1599711 0.2755794 0.3186452), wk = 0.0030581 k( 113) = ( -0.1530158 0.2635977 0.3047910), wk = 0.0030581 k( 114) = ( -0.1460605 0.2516160 0.2909369), wk = 0.0030581 k( 115) = ( -0.1391053 0.2396343 0.2770828), wk = 0.0030581 k( 116) = ( -0.1321500 0.2276526 0.2632286), wk = 0.0030581 k( 117) = ( -0.1251947 0.2156708 0.2493745), wk = 0.0030581 k( 118) = ( -0.1182395 0.2036891 0.2355204), wk = 0.0030581 k( 119) = ( -0.1112842 0.1917074 0.2216662), wk = 0.0030581 k( 120) = ( -0.1043290 0.1797257 0.2078121), wk = 0.0030581 k( 121) = ( -0.0973737 0.1677440 0.1939579), wk = 0.0030581 k( 122) = ( -0.0904184 0.1557623 0.1801038), wk = 0.0030581 k( 123) = ( -0.0834632 0.1437806 0.1662497), wk = 0.0030581 k( 124) = ( -0.0765079 0.1317989 0.1523955), wk = 0.0030581 k( 125) = ( -0.0695526 0.1198171 0.1385414), wk = 0.0030581 k( 126) = ( -0.0625974 0.1078354 0.1246872), wk = 0.0030581 k( 127) = ( -0.0556421 0.0958537 0.1108331), wk = 0.0030581 k( 128) = ( -0.0486868 0.0838720 0.0969790), wk = 0.0030581 k( 129) = ( -0.0417316 0.0718903 0.0831248), wk = 0.0030581 k( 130) = ( -0.0347763 0.0599086 0.0692707), wk = 0.0030581 k( 131) = ( -0.0278210 0.0479268 0.0554165), wk = 0.0030581 k( 132) = ( -0.0208658 0.0359451 0.0415624), wk = 0.0030581 k( 133) = ( -0.0139105 0.0239634 0.0277083), wk = 0.0030581 k( 134) = ( -0.0069553 0.0119817 0.0138541), wk = 0.0030581 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 137) = ( 0.0172414 0.0100084 -0.0000000), wk = 0.0030581 k( 138) = ( 0.0344828 0.0200169 -0.0000000), wk = 0.0030581 k( 139) = ( 0.0517241 0.0300253 -0.0000000), wk = 0.0030581 k( 140) = ( 0.0689655 0.0400338 -0.0000000), wk = 0.0030581 k( 141) = ( 0.0862069 0.0500422 -0.0000000), wk = 0.0030581 k( 142) = ( 0.1034483 0.0600507 -0.0000000), wk = 0.0030581 k( 143) = ( 0.1206897 0.0700591 -0.0000000), wk = 0.0030581 k( 144) = ( 0.1379310 0.0800676 -0.0000000), wk = 0.0030581 k( 145) = ( 0.1551724 0.0900760 -0.0000000), wk = 0.0030581 k( 146) = ( 0.1724138 0.1000845 -0.0000000), wk = 0.0030581 k( 147) = ( 0.1896552 0.1100929 -0.0000000), wk = 0.0030581 k( 148) = ( 0.2068966 0.1201014 -0.0000000), wk = 0.0030581 k( 149) = ( 0.2241379 0.1301098 -0.0000000), wk = 0.0030581 k( 150) = ( 0.2413793 0.1401182 -0.0000000), wk = 0.0030581 k( 151) = ( 0.2586207 0.1501267 -0.0000000), wk = 0.0030581 k( 152) = ( 0.2758621 0.1601351 -0.0000000), wk = 0.0030581 k( 153) = ( 0.2931034 0.1701436 -0.0000000), wk = 0.0030581 k( 154) = ( 0.3103448 0.1801520 -0.0000000), wk = 0.0030581 k( 155) = ( 0.3275862 0.1901605 -0.0000000), wk = 0.0030581 k( 156) = ( 0.3448276 0.2001689 -0.0000000), wk = 0.0030581 k( 157) = ( 0.3620690 0.2101774 -0.0000000), wk = 0.0030581 k( 158) = ( 0.3793103 0.2201858 -0.0000000), wk = 0.0030581 k( 159) = ( 0.3965517 0.2301943 -0.0000000), wk = 0.0030581 k( 160) = ( 0.4137931 0.2402027 -0.0000000), wk = 0.0030581 k( 161) = ( 0.4310345 0.2502111 -0.0000000), wk = 0.0030581 k( 162) = ( 0.4482759 0.2602196 -0.0000000), wk = 0.0030581 k( 163) = ( 0.4655172 0.2702280 -0.0000000), wk = 0.0030581 k( 164) = ( 0.4827586 0.2802365 -0.0000000), wk = 0.0030581 k( 165) = ( 0.5000000 0.2902449 -0.0000000), wk = 0.0030581 k( 166) = ( 0.5000000 0.2902449 -0.0000000), wk = 0.0030581 k( 167) = ( 0.4930707 0.3021819 0.0138024), wk = 0.0030581 k( 168) = ( 0.4861414 0.3141189 0.0276048), wk = 0.0030581 k( 169) = ( 0.4792121 0.3260559 0.0414072), wk = 0.0030581 k( 170) = ( 0.4722828 0.3379929 0.0552097), wk = 0.0030581 k( 171) = ( 0.4653535 0.3499299 0.0690121), wk = 0.0030581 k( 172) = ( 0.4584242 0.3618668 0.0828145), wk = 0.0030581 k( 173) = ( 0.4514949 0.3738038 0.0966169), wk = 0.0030581 k( 174) = ( 0.4445656 0.3857408 0.1104193), wk = 0.0030581 k( 175) = ( 0.4376363 0.3976778 0.1242218), wk = 0.0030581 k( 176) = ( 0.4307070 0.4096148 0.1380242), wk = 0.0030581 k( 177) = ( 0.4237777 0.4215518 0.1518266), wk = 0.0030581 k( 178) = ( 0.4168484 0.4334887 0.1656290), wk = 0.0030581 k( 179) = ( 0.4099191 0.4454257 0.1794314), wk = 0.0030581 k( 180) = ( 0.4029898 0.4573627 0.1932339), wk = 0.0030581 k( 181) = ( 0.3960605 0.4692997 0.2070363), wk = 0.0030581 k( 182) = ( 0.3891312 0.4812367 0.2208387), wk = 0.0030581 k( 183) = ( 0.3822019 0.4931737 0.2346411), wk = 0.0030581 k( 184) = ( 0.3752726 0.5051106 0.2484435), wk = 0.0030581 k( 185) = ( 0.3683433 0.5170476 0.2622459), wk = 0.0030581 k( 186) = ( 0.3614140 0.5289846 0.2760484), wk = 0.0030581 k( 187) = ( 0.3544847 0.5409216 0.2898508), wk = 0.0030581 k( 188) = ( 0.3475554 0.5528586 0.3036532), wk = 0.0030581 k( 189) = ( 0.3406262 0.5647955 0.3174556), wk = 0.0030581 k( 190) = ( 0.3336968 0.5767325 0.3312580), wk = 0.0030581 k( 191) = ( 0.3267676 0.5886695 0.3450605), wk = 0.0030581 k( 192) = ( 0.3198382 0.6006065 0.3588629), wk = 0.0030581 k( 193) = ( 0.3129090 0.6125435 0.3726653), wk = 0.0030581 k( 194) = ( 0.3059797 0.6244805 0.3864677), wk = 0.0030581 k( 195) = ( 0.2990504 0.6364175 0.4002701), wk = 0.0030581 k( 196) = ( 0.2921211 0.6483544 0.4140725), wk = 0.0030581 k( 197) = ( 0.2921211 0.6483544 0.4140725), wk = 0.0030581 k( 198) = ( 0.2738635 0.6438194 0.4193163), wk = 0.0030581 k( 199) = ( 0.2556059 0.6392843 0.4245601), wk = 0.0030581 k( 200) = ( 0.2373484 0.6347492 0.4298039), wk = 0.0030581 k( 201) = ( 0.2190908 0.6302141 0.4350477), wk = 0.0030581 k( 202) = ( 0.2008332 0.6256791 0.4402915), wk = 0.0030581 k( 203) = ( 0.1825757 0.6211440 0.4455353), wk = 0.0030581 k( 204) = ( 0.1643181 0.6166089 0.4507791), wk = 0.0030581 k( 205) = ( 0.1460605 0.6120738 0.4560229), wk = 0.0030581 k( 206) = ( 0.1278030 0.6075388 0.4612667), wk = 0.0030581 k( 207) = ( 0.1095454 0.6030037 0.4665104), wk = 0.0030581 k( 208) = ( 0.0912878 0.5984686 0.4717542), wk = 0.0030581 k( 209) = ( 0.0730303 0.5939335 0.4769980), wk = 0.0030581 k( 210) = ( 0.0547727 0.5893984 0.4822418), wk = 0.0030581 k( 211) = ( 0.0365151 0.5848634 0.4874856), wk = 0.0030581 k( 212) = ( 0.0182576 0.5803283 0.4927294), wk = 0.0030581 k( 213) = ( 0.0000000 0.5757932 0.4979732), wk = 0.0030581 k( 214) = ( 0.0000000 0.5757932 0.4979732), wk = 0.0030581 k( 215) = ( 0.0069444 0.5638301 0.5118058), wk = 0.0030581 k( 216) = ( 0.0138889 0.5518671 0.5256384), wk = 0.0030581 k( 217) = ( 0.0208333 0.5399040 0.5394709), wk = 0.0030581 k( 218) = ( 0.0277778 0.5279409 0.5533035), wk = 0.0030581 k( 219) = ( 0.0347222 0.5159778 0.5671361), wk = 0.0030581 k( 220) = ( 0.0416667 0.5040147 0.5809687), wk = 0.0030581 k( 221) = ( 0.0486111 0.4920517 0.5948013), wk = 0.0030581 k( 222) = ( 0.0555556 0.4800886 0.6086339), wk = 0.0030581 k( 223) = ( 0.0625000 0.4681255 0.6224665), wk = 0.0030581 k( 224) = ( 0.0694444 0.4561625 0.6362991), wk = 0.0030581 k( 225) = ( 0.0763889 0.4441994 0.6501317), wk = 0.0030581 k( 226) = ( 0.0833333 0.4322363 0.6639642), wk = 0.0030581 k( 227) = ( 0.0902778 0.4202732 0.6777968), wk = 0.0030581 k( 228) = ( 0.0972222 0.4083101 0.6916294), wk = 0.0030581 k( 229) = ( 0.1041667 0.3963471 0.7054620), wk = 0.0030581 k( 230) = ( 0.1111111 0.3843840 0.7192946), wk = 0.0030581 k( 231) = ( 0.1180556 0.3724209 0.7331272), wk = 0.0030581 k( 232) = ( 0.1250000 0.3604578 0.7469598), wk = 0.0030581 k( 233) = ( 0.1319444 0.3484948 0.7607923), wk = 0.0030581 k( 234) = ( 0.1388889 0.3365317 0.7746249), wk = 0.0030581 k( 235) = ( 0.1458333 0.3245686 0.7884575), wk = 0.0030581 k( 236) = ( 0.1527778 0.3126055 0.8022901), wk = 0.0030581 k( 237) = ( 0.1597222 0.3006425 0.8161227), wk = 0.0030581 k( 238) = ( 0.1666667 0.2886794 0.8299553), wk = 0.0030581 k( 239) = ( 0.1736111 0.2767163 0.8437879), wk = 0.0030581 k( 240) = ( 0.1805556 0.2647532 0.8576205), wk = 0.0030581 k( 241) = ( 0.1875000 0.2527902 0.8714531), wk = 0.0030581 k( 242) = ( 0.1944444 0.2408271 0.8852856), wk = 0.0030581 k( 243) = ( 0.2013889 0.2288640 0.8991182), wk = 0.0030581 k( 244) = ( 0.2083333 0.2169009 0.9129508), wk = 0.0030581 k( 245) = ( 0.2152778 0.2049378 0.9267834), wk = 0.0030581 k( 246) = ( 0.2222222 0.1929748 0.9406160), wk = 0.0030581 k( 247) = ( 0.2291667 0.1810117 0.9544486), wk = 0.0030581 k( 248) = ( 0.2361111 0.1690486 0.9682812), wk = 0.0030581 k( 249) = ( 0.2430556 0.1570855 0.9821138), wk = 0.0030581 k( 250) = ( 0.2500000 0.1451225 0.9959464), wk = 0.0030581 k( 251) = ( 0.2500000 0.1451225 0.9959464), wk = 0.0030581 k( 252) = ( 0.2647059 0.1536591 0.9860757), wk = 0.0030581 k( 253) = ( 0.2794118 0.1621957 0.9762050), wk = 0.0030581 k( 254) = ( 0.2941177 0.1707323 0.9663344), wk = 0.0030581 k( 255) = ( 0.3088235 0.1792689 0.9564637), wk = 0.0030581 k( 256) = ( 0.3235294 0.1878055 0.9465930), wk = 0.0030581 k( 257) = ( 0.3382353 0.1963422 0.9367224), wk = 0.0030581 k( 258) = ( 0.3529412 0.2048788 0.9268517), wk = 0.0030581 k( 259) = ( 0.3676471 0.2134154 0.9169811), wk = 0.0030581 k( 260) = ( 0.3823529 0.2219520 0.9071104), wk = 0.0030581 k( 261) = ( 0.3970588 0.2304886 0.8972397), wk = 0.0030581 k( 262) = ( 0.4117647 0.2390252 0.8873691), wk = 0.0030581 k( 263) = ( 0.4264706 0.2475619 0.8774984), wk = 0.0030581 k( 264) = ( 0.4411765 0.2560985 0.8676277), wk = 0.0030581 k( 265) = ( 0.4558823 0.2646351 0.8577571), wk = 0.0030581 k( 266) = ( 0.4705882 0.2731717 0.8478864), wk = 0.0030581 k( 267) = ( 0.4852941 0.2817083 0.8380158), wk = 0.0030581 k( 268) = ( 0.5000000 0.2902449 0.8281451), wk = 0.0030581 k( 269) = ( 0.5000000 0.2902449 0.8281451), wk = 0.0030581 k( 270) = ( 0.5000000 0.2902449 0.8084273), wk = 0.0030581 k( 271) = ( 0.5000000 0.2902449 0.7887096), wk = 0.0030581 k( 272) = ( 0.5000000 0.2902449 0.7689919), wk = 0.0030581 k( 273) = ( 0.5000000 0.2902449 0.7492741), wk = 0.0030581 k( 274) = ( 0.5000000 0.2902449 0.7295564), wk = 0.0030581 k( 275) = ( 0.5000000 0.2902449 0.7098387), wk = 0.0030581 k( 276) = ( 0.5000000 0.2902449 0.6901209), wk = 0.0030581 k( 277) = ( 0.5000000 0.2902449 0.6704032), wk = 0.0030581 k( 278) = ( 0.5000000 0.2902449 0.6506854), wk = 0.0030581 k( 279) = ( 0.5000000 0.2902449 0.6309677), wk = 0.0030581 k( 280) = ( 0.5000000 0.2902449 0.6112499), wk = 0.0030581 k( 281) = ( 0.5000000 0.2902449 0.5915322), wk = 0.0030581 k( 282) = ( 0.5000000 0.2902449 0.5718145), wk = 0.0030581 k( 283) = ( 0.5000000 0.2902449 0.5520967), wk = 0.0030581 k( 284) = ( 0.5000000 0.2902449 0.5323790), wk = 0.0030581 k( 285) = ( 0.5000000 0.2902449 0.5126613), wk = 0.0030581 k( 286) = ( 0.5000000 0.2902449 0.4929435), wk = 0.0030581 k( 287) = ( 0.5000000 0.2902449 0.4732258), wk = 0.0030581 k( 288) = ( 0.5000000 0.2902449 0.4535080), wk = 0.0030581 k( 289) = ( 0.5000000 0.2902449 0.4337903), wk = 0.0030581 k( 290) = ( 0.5000000 0.2902449 0.4140725), wk = 0.0030581 k( 291) = ( 0.5000000 0.2902449 0.3943548), wk = 0.0030581 k( 292) = ( 0.5000000 0.2902449 0.3746371), wk = 0.0030581 k( 293) = ( 0.5000000 0.2902449 0.3549193), wk = 0.0030581 k( 294) = ( 0.5000000 0.2902449 0.3352016), wk = 0.0030581 k( 295) = ( 0.5000000 0.2902449 0.3154838), wk = 0.0030581 k( 296) = ( 0.5000000 0.2902449 0.2957661), wk = 0.0030581 k( 297) = ( 0.5000000 0.2902449 0.2760484), wk = 0.0030581 k( 298) = ( 0.5000000 0.2902449 0.2563306), wk = 0.0030581 k( 299) = ( 0.5000000 0.2902449 0.2366129), wk = 0.0030581 k( 300) = ( 0.5000000 0.2902449 0.2168951), wk = 0.0030581 k( 301) = ( 0.5000000 0.2902449 0.1971774), wk = 0.0030581 k( 302) = ( 0.5000000 0.2902449 0.1774597), wk = 0.0030581 k( 303) = ( 0.5000000 0.2902449 0.1577419), wk = 0.0030581 k( 304) = ( 0.5000000 0.2902449 0.1380242), wk = 0.0030581 k( 305) = ( 0.5000000 0.2902449 0.1183064), wk = 0.0030581 k( 306) = ( 0.5000000 0.2902449 0.0985887), wk = 0.0030581 k( 307) = ( 0.5000000 0.2902449 0.0788710), wk = 0.0030581 k( 308) = ( 0.5000000 0.2902449 0.0591532), wk = 0.0030581 k( 309) = ( 0.5000000 0.2902449 0.0394355), wk = 0.0030581 k( 310) = ( 0.5000000 0.2902449 0.0197177), wk = 0.0030581 k( 311) = ( 0.5000000 0.2902449 -0.0000000), wk = 0.0030581 k( 312) = ( 0.0000000 0.0000000 0.9959464), wk = 0.0030581 k( 313) = ( 0.0166667 0.0096748 0.9959464), wk = 0.0030581 k( 314) = ( 0.0333333 0.0193497 0.9959464), wk = 0.0030581 k( 315) = ( 0.0500000 0.0290245 0.9959464), wk = 0.0030581 k( 316) = ( 0.0666667 0.0386993 0.9959464), wk = 0.0030581 k( 317) = ( 0.0833333 0.0483742 0.9959464), wk = 0.0030581 k( 318) = ( 0.1000000 0.0580490 0.9959464), wk = 0.0030581 k( 319) = ( 0.1166667 0.0677238 0.9959464), wk = 0.0030581 k( 320) = ( 0.1333333 0.0773986 0.9959464), wk = 0.0030581 k( 321) = ( 0.1500000 0.0870735 0.9959464), wk = 0.0030581 k( 322) = ( 0.1666667 0.0967483 0.9959464), wk = 0.0030581 k( 323) = ( 0.1833333 0.1064231 0.9959464), wk = 0.0030581 k( 324) = ( 0.2000000 0.1160980 0.9959464), wk = 0.0030581 k( 325) = ( 0.2166667 0.1257728 0.9959464), wk = 0.0030581 k( 326) = ( 0.2333333 0.1354476 0.9959464), wk = 0.0030581 k( 327) = ( 0.2500000 0.1451225 0.9959464), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0000000 0.0000000 0.0100000), wk = 0.0030581 k( 3) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0030581 k( 4) = ( 0.0000000 0.0000000 0.0300000), wk = 0.0030581 k( 5) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0030581 k( 6) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0030581 k( 7) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0030581 k( 8) = ( 0.0000000 0.0000000 0.0700000), wk = 0.0030581 k( 9) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0030581 k( 10) = ( 0.0000000 0.0000000 0.0900000), wk = 0.0030581 k( 11) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0030581 k( 12) = ( 0.0000000 0.0000000 0.1100000), wk = 0.0030581 k( 13) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0030581 k( 14) = ( 0.0000000 0.0000000 0.1300000), wk = 0.0030581 k( 15) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0030581 k( 16) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0030581 k( 17) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0030581 k( 18) = ( 0.0000000 0.0000000 0.1700000), wk = 0.0030581 k( 19) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0030581 k( 20) = ( 0.0000000 0.0000000 0.1900000), wk = 0.0030581 k( 21) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0030581 k( 22) = ( 0.0000000 0.0000000 0.2100000), wk = 0.0030581 k( 23) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0030581 k( 24) = ( 0.0000000 0.0000000 0.2300000), wk = 0.0030581 k( 25) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0030581 k( 26) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030581 k( 27) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0030581 k( 28) = ( 0.0000000 0.0000000 0.2700000), wk = 0.0030581 k( 29) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0030581 k( 30) = ( 0.0000000 0.0000000 0.2900000), wk = 0.0030581 k( 31) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0030581 k( 32) = ( 0.0000000 0.0000000 0.3100000), wk = 0.0030581 k( 33) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0030581 k( 34) = ( 0.0000000 0.0000000 0.3300000), wk = 0.0030581 k( 35) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0030581 k( 36) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0030581 k( 37) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0030581 k( 38) = ( 0.0000000 0.0000000 0.3700000), wk = 0.0030581 k( 39) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0030581 k( 40) = ( 0.0000000 0.0000000 0.3900000), wk = 0.0030581 k( 41) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0030581 k( 42) = ( 0.0000000 0.0000000 0.4100000), wk = 0.0030581 k( 43) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0030581 k( 44) = ( 0.0000000 0.0000000 0.4300000), wk = 0.0030581 k( 45) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0030581 k( 46) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0030581 k( 47) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0030581 k( 48) = ( 0.0000000 0.0000000 0.4700000), wk = 0.0030581 k( 49) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0030581 k( 50) = ( 0.0000000 0.0000000 0.4900000), wk = 0.0030581 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 52) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 53) = ( -0.0093602 0.0093602 0.5000000), wk = 0.0030581 k( 54) = ( -0.0187205 0.0187205 0.5000000), wk = 0.0030581 k( 55) = ( -0.0280807 0.0280807 0.5000000), wk = 0.0030581 k( 56) = ( -0.0374409 0.0374409 0.5000000), wk = 0.0030581 k( 57) = ( -0.0468012 0.0468012 0.5000000), wk = 0.0030581 k( 58) = ( -0.0561614 0.0561614 0.5000000), wk = 0.0030581 k( 59) = ( -0.0655217 0.0655217 0.5000000), wk = 0.0030581 k( 60) = ( -0.0748819 0.0748819 0.5000000), wk = 0.0030581 k( 61) = ( -0.0842421 0.0842421 0.5000000), wk = 0.0030581 k( 62) = ( -0.0842421 0.0842421 0.5000000), wk = 0.0030581 k( 63) = ( -0.0911714 0.0911714 0.4930707), wk = 0.0030581 k( 64) = ( -0.0981007 0.0981007 0.4861414), wk = 0.0030581 k( 65) = ( -0.1050300 0.1050300 0.4792121), wk = 0.0030581 k( 66) = ( -0.1119593 0.1119593 0.4722828), wk = 0.0030581 k( 67) = ( -0.1188886 0.1188886 0.4653535), wk = 0.0030581 k( 68) = ( -0.1258179 0.1258179 0.4584242), wk = 0.0030581 k( 69) = ( -0.1327472 0.1327472 0.4514949), wk = 0.0030581 k( 70) = ( -0.1396765 0.1396765 0.4445656), wk = 0.0030581 k( 71) = ( -0.1466058 0.1466058 0.4376363), wk = 0.0030581 k( 72) = ( -0.1535351 0.1535351 0.4307070), wk = 0.0030581 k( 73) = ( -0.1604644 0.1604644 0.4237777), wk = 0.0030581 k( 74) = ( -0.1673937 0.1673937 0.4168484), wk = 0.0030581 k( 75) = ( -0.1743230 0.1743230 0.4099191), wk = 0.0030581 k( 76) = ( -0.1812523 0.1812523 0.4029898), wk = 0.0030581 k( 77) = ( -0.1881816 0.1881816 0.3960605), wk = 0.0030581 k( 78) = ( -0.1951109 0.1951109 0.3891312), wk = 0.0030581 k( 79) = ( -0.2020402 0.2020402 0.3822019), wk = 0.0030581 k( 80) = ( -0.2089695 0.2089695 0.3752726), wk = 0.0030581 k( 81) = ( -0.2158988 0.2158988 0.3683433), wk = 0.0030581 k( 82) = ( -0.2228281 0.2228281 0.3614140), wk = 0.0030581 k( 83) = ( -0.2297574 0.2297574 0.3544847), wk = 0.0030581 k( 84) = ( -0.2366867 0.2366867 0.3475554), wk = 0.0030581 k( 85) = ( -0.2436160 0.2436160 0.3406262), wk = 0.0030581 k( 86) = ( -0.2505453 0.2505453 0.3336968), wk = 0.0030581 k( 87) = ( -0.2574746 0.2574746 0.3267676), wk = 0.0030581 k( 88) = ( -0.2644039 0.2644039 0.3198382), wk = 0.0030581 k( 89) = ( -0.2713332 0.2713332 0.3129090), wk = 0.0030581 k( 90) = ( -0.2782625 0.2782625 0.3059797), wk = 0.0030581 k( 91) = ( -0.2851918 0.2851918 0.2990504), wk = 0.0030581 k( 92) = ( -0.2921211 0.2921211 0.2921211), wk = 0.0030581 k( 93) = ( -0.2921211 0.2921211 0.2921211), wk = 0.0030581 k( 94) = ( -0.2851658 0.2851658 0.2851658), wk = 0.0030581 k( 95) = ( -0.2782105 0.2782105 0.2782105), wk = 0.0030581 k( 96) = ( -0.2712553 0.2712553 0.2712553), wk = 0.0030581 k( 97) = ( -0.2643000 0.2643000 0.2643000), wk = 0.0030581 k( 98) = ( -0.2573447 0.2573447 0.2573447), wk = 0.0030581 k( 99) = ( -0.2503895 0.2503895 0.2503895), wk = 0.0030581 k( 100) = ( -0.2434342 0.2434342 0.2434342), wk = 0.0030581 k( 101) = ( -0.2364789 0.2364789 0.2364789), wk = 0.0030581 k( 102) = ( -0.2295237 0.2295237 0.2295237), wk = 0.0030581 k( 103) = ( -0.2225684 0.2225684 0.2225684), wk = 0.0030581 k( 104) = ( -0.2156132 0.2156132 0.2156132), wk = 0.0030581 k( 105) = ( -0.2086579 0.2086579 0.2086579), wk = 0.0030581 k( 106) = ( -0.2017026 0.2017026 0.2017026), wk = 0.0030581 k( 107) = ( -0.1947474 0.1947474 0.1947474), wk = 0.0030581 k( 108) = ( -0.1877921 0.1877921 0.1877921), wk = 0.0030581 k( 109) = ( -0.1808368 0.1808369 0.1808368), wk = 0.0030581 k( 110) = ( -0.1738816 0.1738816 0.1738816), wk = 0.0030581 k( 111) = ( -0.1669263 0.1669263 0.1669263), wk = 0.0030581 k( 112) = ( -0.1599711 0.1599711 0.1599711), wk = 0.0030581 k( 113) = ( -0.1530158 0.1530158 0.1530158), wk = 0.0030581 k( 114) = ( -0.1460605 0.1460605 0.1460605), wk = 0.0030581 k( 115) = ( -0.1391053 0.1391053 0.1391053), wk = 0.0030581 k( 116) = ( -0.1321500 0.1321500 0.1321500), wk = 0.0030581 k( 117) = ( -0.1251947 0.1251947 0.1251947), wk = 0.0030581 k( 118) = ( -0.1182395 0.1182395 0.1182395), wk = 0.0030581 k( 119) = ( -0.1112842 0.1112842 0.1112842), wk = 0.0030581 k( 120) = ( -0.1043290 0.1043290 0.1043290), wk = 0.0030581 k( 121) = ( -0.0973737 0.0973737 0.0973737), wk = 0.0030581 k( 122) = ( -0.0904184 0.0904184 0.0904184), wk = 0.0030581 k( 123) = ( -0.0834632 0.0834632 0.0834632), wk = 0.0030581 k( 124) = ( -0.0765079 0.0765079 0.0765079), wk = 0.0030581 k( 125) = ( -0.0695526 0.0695526 0.0695526), wk = 0.0030581 k( 126) = ( -0.0625974 0.0625974 0.0625974), wk = 0.0030581 k( 127) = ( -0.0556421 0.0556421 0.0556421), wk = 0.0030581 k( 128) = ( -0.0486868 0.0486868 0.0486868), wk = 0.0030581 k( 129) = ( -0.0417316 0.0417316 0.0417316), wk = 0.0030581 k( 130) = ( -0.0347763 0.0347763 0.0347763), wk = 0.0030581 k( 131) = ( -0.0278210 0.0278211 0.0278210), wk = 0.0030581 k( 132) = ( -0.0208658 0.0208658 0.0208658), wk = 0.0030581 k( 133) = ( -0.0139105 0.0139105 0.0139105), wk = 0.0030581 k( 134) = ( -0.0069553 0.0069553 0.0069553), wk = 0.0030581 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 137) = ( 0.0172414 0.0172414 -0.0172414), wk = 0.0030581 k( 138) = ( 0.0344828 0.0344828 -0.0344828), wk = 0.0030581 k( 139) = ( 0.0517241 0.0517241 -0.0517241), wk = 0.0030581 k( 140) = ( 0.0689655 0.0689655 -0.0689655), wk = 0.0030581 k( 141) = ( 0.0862069 0.0862069 -0.0862069), wk = 0.0030581 k( 142) = ( 0.1034483 0.1034483 -0.1034483), wk = 0.0030581 k( 143) = ( 0.1206897 0.1206897 -0.1206897), wk = 0.0030581 k( 144) = ( 0.1379310 0.1379310 -0.1379310), wk = 0.0030581 k( 145) = ( 0.1551724 0.1551724 -0.1551724), wk = 0.0030581 k( 146) = ( 0.1724138 0.1724138 -0.1724138), wk = 0.0030581 k( 147) = ( 0.1896552 0.1896552 -0.1896552), wk = 0.0030581 k( 148) = ( 0.2068966 0.2068966 -0.2068966), wk = 0.0030581 k( 149) = ( 0.2241379 0.2241379 -0.2241379), wk = 0.0030581 k( 150) = ( 0.2413793 0.2413793 -0.2413793), wk = 0.0030581 k( 151) = ( 0.2586207 0.2586207 -0.2586207), wk = 0.0030581 k( 152) = ( 0.2758621 0.2758621 -0.2758621), wk = 0.0030581 k( 153) = ( 0.2931034 0.2931035 -0.2931034), wk = 0.0030581 k( 154) = ( 0.3103448 0.3103448 -0.3103448), wk = 0.0030581 k( 155) = ( 0.3275862 0.3275862 -0.3275862), wk = 0.0030581 k( 156) = ( 0.3448276 0.3448276 -0.3448276), wk = 0.0030581 k( 157) = ( 0.3620690 0.3620690 -0.3620690), wk = 0.0030581 k( 158) = ( 0.3793103 0.3793103 -0.3793103), wk = 0.0030581 k( 159) = ( 0.3965517 0.3965517 -0.3965517), wk = 0.0030581 k( 160) = ( 0.4137931 0.4137931 -0.4137931), wk = 0.0030581 k( 161) = ( 0.4310345 0.4310345 -0.4310345), wk = 0.0030581 k( 162) = ( 0.4482759 0.4482759 -0.4482759), wk = 0.0030581 k( 163) = ( 0.4655172 0.4655172 -0.4655172), wk = 0.0030581 k( 164) = ( 0.4827586 0.4827586 -0.4827586), wk = 0.0030581 k( 165) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030581 k( 166) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030581 k( 167) = ( 0.4930707 0.5069293 -0.4930707), wk = 0.0030581 k( 168) = ( 0.4861414 0.5138586 -0.4861414), wk = 0.0030581 k( 169) = ( 0.4792121 0.5207879 -0.4792121), wk = 0.0030581 k( 170) = ( 0.4722828 0.5277172 -0.4722828), wk = 0.0030581 k( 171) = ( 0.4653535 0.5346465 -0.4653535), wk = 0.0030581 k( 172) = ( 0.4584242 0.5415758 -0.4584242), wk = 0.0030581 k( 173) = ( 0.4514949 0.5485051 -0.4514949), wk = 0.0030581 k( 174) = ( 0.4445656 0.5554344 -0.4445656), wk = 0.0030581 k( 175) = ( 0.4376363 0.5623637 -0.4376363), wk = 0.0030581 k( 176) = ( 0.4307070 0.5692930 -0.4307070), wk = 0.0030581 k( 177) = ( 0.4237777 0.5762223 -0.4237777), wk = 0.0030581 k( 178) = ( 0.4168484 0.5831516 -0.4168484), wk = 0.0030581 k( 179) = ( 0.4099191 0.5900809 -0.4099191), wk = 0.0030581 k( 180) = ( 0.4029898 0.5970102 -0.4029898), wk = 0.0030581 k( 181) = ( 0.3960605 0.6039395 -0.3960605), wk = 0.0030581 k( 182) = ( 0.3891312 0.6108688 -0.3891312), wk = 0.0030581 k( 183) = ( 0.3822019 0.6177981 -0.3822019), wk = 0.0030581 k( 184) = ( 0.3752726 0.6247274 -0.3752726), wk = 0.0030581 k( 185) = ( 0.3683433 0.6316567 -0.3683433), wk = 0.0030581 k( 186) = ( 0.3614140 0.6385860 -0.3614140), wk = 0.0030581 k( 187) = ( 0.3544847 0.6455153 -0.3544847), wk = 0.0030581 k( 188) = ( 0.3475554 0.6524446 -0.3475554), wk = 0.0030581 k( 189) = ( 0.3406262 0.6593739 -0.3406262), wk = 0.0030581 k( 190) = ( 0.3336968 0.6663031 -0.3336968), wk = 0.0030581 k( 191) = ( 0.3267676 0.6732324 -0.3267676), wk = 0.0030581 k( 192) = ( 0.3198382 0.6801618 -0.3198383), wk = 0.0030581 k( 193) = ( 0.3129090 0.6870911 -0.3129090), wk = 0.0030581 k( 194) = ( 0.3059797 0.6940203 -0.3059797), wk = 0.0030581 k( 195) = ( 0.2990504 0.7009496 -0.2990504), wk = 0.0030581 k( 196) = ( 0.2921211 0.7078789 -0.2921211), wk = 0.0030581 k( 197) = ( 0.2921211 0.7078789 -0.2921211), wk = 0.0030581 k( 198) = ( 0.2738635 0.6948865 -0.2738635), wk = 0.0030581 k( 199) = ( 0.2556059 0.6818941 -0.2556059), wk = 0.0030581 k( 200) = ( 0.2373484 0.6689016 -0.2373484), wk = 0.0030581 k( 201) = ( 0.2190908 0.6559092 -0.2190908), wk = 0.0030581 k( 202) = ( 0.2008332 0.6429168 -0.2008332), wk = 0.0030581 k( 203) = ( 0.1825757 0.6299243 -0.1825757), wk = 0.0030581 k( 204) = ( 0.1643181 0.6169319 -0.1643181), wk = 0.0030581 k( 205) = ( 0.1460605 0.6039395 -0.1460605), wk = 0.0030581 k( 206) = ( 0.1278030 0.5909470 -0.1278030), wk = 0.0030581 k( 207) = ( 0.1095454 0.5779546 -0.1095454), wk = 0.0030581 k( 208) = ( 0.0912878 0.5649622 -0.0912878), wk = 0.0030581 k( 209) = ( 0.0730303 0.5519697 -0.0730303), wk = 0.0030581 k( 210) = ( 0.0547727 0.5389773 -0.0547727), wk = 0.0030581 k( 211) = ( 0.0365151 0.5259849 -0.0365151), wk = 0.0030581 k( 212) = ( 0.0182576 0.5129924 -0.0182576), wk = 0.0030581 k( 213) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030581 k( 214) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030581 k( 215) = ( 0.0069444 0.4930556 0.0069444), wk = 0.0030581 k( 216) = ( 0.0138889 0.4861111 0.0138889), wk = 0.0030581 k( 217) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0030581 k( 218) = ( 0.0277778 0.4722222 0.0277778), wk = 0.0030581 k( 219) = ( 0.0347222 0.4652778 0.0347222), wk = 0.0030581 k( 220) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0030581 k( 221) = ( 0.0486111 0.4513889 0.0486111), wk = 0.0030581 k( 222) = ( 0.0555556 0.4444444 0.0555556), wk = 0.0030581 k( 223) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0030581 k( 224) = ( 0.0694444 0.4305556 0.0694444), wk = 0.0030581 k( 225) = ( 0.0763889 0.4236111 0.0763889), wk = 0.0030581 k( 226) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0030581 k( 227) = ( 0.0902778 0.4097222 0.0902778), wk = 0.0030581 k( 228) = ( 0.0972222 0.4027778 0.0972222), wk = 0.0030581 k( 229) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0030581 k( 230) = ( 0.1111111 0.3888889 0.1111111), wk = 0.0030581 k( 231) = ( 0.1180556 0.3819444 0.1180556), wk = 0.0030581 k( 232) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030581 k( 233) = ( 0.1319444 0.3680556 0.1319444), wk = 0.0030581 k( 234) = ( 0.1388889 0.3611111 0.1388889), wk = 0.0030581 k( 235) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0030581 k( 236) = ( 0.1527778 0.3472222 0.1527778), wk = 0.0030581 k( 237) = ( 0.1597222 0.3402778 0.1597222), wk = 0.0030581 k( 238) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0030581 k( 239) = ( 0.1736111 0.3263889 0.1736111), wk = 0.0030581 k( 240) = ( 0.1805556 0.3194444 0.1805556), wk = 0.0030581 k( 241) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0030581 k( 242) = ( 0.1944444 0.3055556 0.1944444), wk = 0.0030581 k( 243) = ( 0.2013889 0.2986111 0.2013889), wk = 0.0030581 k( 244) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0030581 k( 245) = ( 0.2152778 0.2847222 0.2152778), wk = 0.0030581 k( 246) = ( 0.2222222 0.2777778 0.2222222), wk = 0.0030581 k( 247) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0030581 k( 248) = ( 0.2361111 0.2638889 0.2361111), wk = 0.0030581 k( 249) = ( 0.2430556 0.2569444 0.2430556), wk = 0.0030581 k( 250) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 k( 251) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 k( 252) = ( 0.2647059 0.2647059 0.2303387), wk = 0.0030581 k( 253) = ( 0.2794118 0.2794118 0.2106774), wk = 0.0030581 k( 254) = ( 0.2941177 0.2941177 0.1910161), wk = 0.0030581 k( 255) = ( 0.3088235 0.3088235 0.1713548), wk = 0.0030581 k( 256) = ( 0.3235294 0.3235294 0.1516935), wk = 0.0030581 k( 257) = ( 0.3382353 0.3382353 0.1320322), wk = 0.0030581 k( 258) = ( 0.3529412 0.3529412 0.1123709), wk = 0.0030581 k( 259) = ( 0.3676471 0.3676471 0.0927096), wk = 0.0030581 k( 260) = ( 0.3823529 0.3823529 0.0730483), wk = 0.0030581 k( 261) = ( 0.3970588 0.3970588 0.0533870), wk = 0.0030581 k( 262) = ( 0.4117647 0.4117647 0.0337257), wk = 0.0030581 k( 263) = ( 0.4264706 0.4264706 0.0140644), wk = 0.0030581 k( 264) = ( 0.4411765 0.4411765 -0.0055969), wk = 0.0030581 k( 265) = ( 0.4558823 0.4558823 -0.0252582), wk = 0.0030581 k( 266) = ( 0.4705882 0.4705882 -0.0449195), wk = 0.0030581 k( 267) = ( 0.4852941 0.4852941 -0.0645808), wk = 0.0030581 k( 268) = ( 0.5000000 0.5000000 -0.0842421), wk = 0.0030581 k( 269) = ( 0.5000000 0.5000000 -0.0842421), wk = 0.0030581 k( 270) = ( 0.5000000 0.5000000 -0.0941411), wk = 0.0030581 k( 271) = ( 0.5000000 0.5000000 -0.1040401), wk = 0.0030581 k( 272) = ( 0.5000000 0.5000000 -0.1139391), wk = 0.0030581 k( 273) = ( 0.5000000 0.5000000 -0.1238381), wk = 0.0030581 k( 274) = ( 0.5000000 0.5000000 -0.1337371), wk = 0.0030581 k( 275) = ( 0.5000000 0.5000000 -0.1436361), wk = 0.0030581 k( 276) = ( 0.5000000 0.5000000 -0.1535351), wk = 0.0030581 k( 277) = ( 0.5000000 0.5000000 -0.1634341), wk = 0.0030581 k( 278) = ( 0.5000000 0.5000000 -0.1733331), wk = 0.0030581 k( 279) = ( 0.5000000 0.5000000 -0.1832321), wk = 0.0030581 k( 280) = ( 0.5000000 0.5000000 -0.1931311), wk = 0.0030581 k( 281) = ( 0.5000000 0.5000000 -0.2030301), wk = 0.0030581 k( 282) = ( 0.5000000 0.5000000 -0.2129291), wk = 0.0030581 k( 283) = ( 0.5000000 0.5000000 -0.2228281), wk = 0.0030581 k( 284) = ( 0.5000000 0.5000000 -0.2327271), wk = 0.0030581 k( 285) = ( 0.5000000 0.5000000 -0.2426261), wk = 0.0030581 k( 286) = ( 0.5000000 0.5000000 -0.2525251), wk = 0.0030581 k( 287) = ( 0.5000000 0.5000000 -0.2624241), wk = 0.0030581 k( 288) = ( 0.5000000 0.5000000 -0.2723231), wk = 0.0030581 k( 289) = ( 0.5000000 0.5000000 -0.2822221), wk = 0.0030581 k( 290) = ( 0.5000000 0.5000000 -0.2921211), wk = 0.0030581 k( 291) = ( 0.5000000 0.5000000 -0.3020201), wk = 0.0030581 k( 292) = ( 0.5000000 0.5000000 -0.3119190), wk = 0.0030581 k( 293) = ( 0.5000000 0.5000000 -0.3218181), wk = 0.0030581 k( 294) = ( 0.5000000 0.5000000 -0.3317171), wk = 0.0030581 k( 295) = ( 0.5000000 0.5000000 -0.3416161), wk = 0.0030581 k( 296) = ( 0.5000000 0.5000000 -0.3515150), wk = 0.0030581 k( 297) = ( 0.5000000 0.5000000 -0.3614140), wk = 0.0030581 k( 298) = ( 0.5000000 0.5000000 -0.3713130), wk = 0.0030581 k( 299) = ( 0.5000000 0.5000000 -0.3812120), wk = 0.0030581 k( 300) = ( 0.5000000 0.5000000 -0.3911110), wk = 0.0030581 k( 301) = ( 0.5000000 0.5000000 -0.4010100), wk = 0.0030581 k( 302) = ( 0.5000000 0.5000000 -0.4109090), wk = 0.0030581 k( 303) = ( 0.5000000 0.5000000 -0.4208080), wk = 0.0030581 k( 304) = ( 0.5000000 0.5000000 -0.4307070), wk = 0.0030581 k( 305) = ( 0.5000000 0.5000000 -0.4406060), wk = 0.0030581 k( 306) = ( 0.5000000 0.5000000 -0.4505050), wk = 0.0030581 k( 307) = ( 0.5000000 0.5000000 -0.4604040), wk = 0.0030581 k( 308) = ( 0.5000000 0.5000000 -0.4703030), wk = 0.0030581 k( 309) = ( 0.5000000 0.5000000 -0.4802020), wk = 0.0030581 k( 310) = ( 0.5000000 0.5000000 -0.4901010), wk = 0.0030581 k( 311) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030581 k( 312) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 313) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0030581 k( 314) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0030581 k( 315) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0030581 k( 316) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0030581 k( 317) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0030581 k( 318) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0030581 k( 319) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0030581 k( 320) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0030581 k( 321) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0030581 k( 322) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0030581 k( 323) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0030581 k( 324) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0030581 k( 325) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0030581 k( 326) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0030581 k( 327) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 Dense grid: 105307 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 31025 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 218, 46) NL pseudopotentials 0.23 Mb ( 109, 136) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.02 Mb ( 2924) G-vector shells 0.01 Mb ( 1342) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 218, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) The potential is recalculated from file : ./HgCl.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 4.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.9 secs Computing kpt #: 4 total cpu time spent up to now is 5.6 secs Computing kpt #: 5 total cpu time spent up to now is 6.2 secs Computing kpt #: 6 total cpu time spent up to now is 6.9 secs Computing kpt #: 7 total cpu time spent up to now is 7.6 secs Computing kpt #: 8 total cpu time spent up to now is 8.3 secs Computing kpt #: 9 total cpu time spent up to now is 8.9 secs Computing kpt #: 10 total cpu time spent up to now is 9.7 secs Computing kpt #: 11 total cpu time spent up to now is 10.3 secs Computing kpt #: 12 total cpu time spent up to now is 11.0 secs Computing kpt #: 13 total cpu time spent up to now is 11.7 secs Computing kpt #: 14 total cpu time spent up to now is 12.4 secs Computing kpt #: 15 total cpu time spent up to now is 13.2 secs Computing kpt #: 16 total cpu time spent up to now is 13.8 secs Computing kpt #: 17 total cpu time spent up to now is 14.6 secs Computing kpt #: 18 total cpu time spent up to now is 15.4 secs Computing kpt #: 19 total cpu time spent up to now is 16.1 secs Computing kpt #: 20 total cpu time spent up to now is 16.9 secs Computing kpt #: 21 total cpu time spent up to now is 17.6 secs Computing kpt #: 22 total cpu time spent up to now is 18.4 secs Computing kpt #: 23 total cpu time spent up to now is 19.1 secs Computing kpt #: 24 total cpu time spent up to now is 19.8 secs Computing kpt #: 25 total cpu time spent up to now is 20.5 secs Computing kpt #: 26 total cpu time spent up to now is 21.3 secs Computing kpt #: 27 total cpu time spent up to now is 22.0 secs Computing kpt #: 28 total cpu time spent up to now is 22.8 secs Computing kpt #: 29 total cpu time spent up to now is 23.5 secs Computing kpt #: 30 total cpu time spent up to now is 24.3 secs Computing kpt #: 31 total cpu time spent up to now is 25.0 secs Computing kpt #: 32 total cpu time spent up to now is 25.7 secs Computing kpt #: 33 total cpu time spent up to now is 26.5 secs Computing kpt #: 34 total cpu time spent up to now is 27.2 secs Computing kpt #: 35 total cpu time spent up to now is 27.9 secs Computing kpt #: 36 total cpu time spent up to now is 28.7 secs Computing kpt #: 37 total cpu time spent up to now is 29.3 secs Computing kpt #: 38 total cpu time spent up to now is 30.1 secs Computing kpt #: 39 total cpu time spent up to now is 30.8 secs Computing kpt #: 40 total cpu time spent up to now is 31.5 secs Computing kpt #: 41 total cpu time spent up to now is 32.2 secs Computing kpt #: 42 total cpu time spent up to now is 32.9 secs Computing kpt #: 43 total cpu time spent up to now is 33.6 secs Computing kpt #: 44 total cpu time spent up to now is 34.4 secs Computing kpt #: 45 total cpu time spent up to now is 35.1 secs Computing kpt #: 46 total cpu time spent up to now is 35.8 secs Computing kpt #: 47 total cpu time spent up to now is 36.6 secs Computing kpt #: 48 total cpu time spent up to now is 37.3 secs Computing kpt #: 49 total cpu time spent up to now is 38.0 secs Computing kpt #: 50 total cpu time spent up to now is 38.8 secs Computing kpt #: 51 total cpu time spent up to now is 39.4 secs Computing kpt #: 52 total cpu time spent up to now is 40.1 secs Computing kpt #: 53 total cpu time spent up to now is 40.8 secs Computing kpt #: 54 total cpu time spent up to now is 41.5 secs Computing kpt #: 55 total cpu time spent up to now is 42.2 secs Computing kpt #: 56 total cpu time spent up to now is 42.9 secs Computing kpt #: 57 total cpu time spent up to now is 43.7 secs Computing kpt #: 58 total cpu time spent up to now is 44.4 secs Computing kpt #: 59 total cpu time spent up to now is 45.2 secs Computing kpt #: 60 total cpu time spent up to now is 45.9 secs Computing kpt #: 61 total cpu time spent up to now is 46.7 secs Computing kpt #: 62 total cpu time spent up to now is 47.4 secs Computing kpt #: 63 total cpu time spent up to now is 48.2 secs Computing kpt #: 64 total cpu time spent up to now is 49.0 secs Computing kpt #: 65 total cpu time spent up to now is 49.8 secs Computing kpt #: 66 total cpu time spent up to now is 50.5 secs Computing kpt #: 67 total cpu time spent up to now is 51.3 secs Computing kpt #: 68 total cpu time spent up to now is 52.1 secs Computing kpt #: 69 total cpu time spent up to now is 52.9 secs Computing kpt #: 70 total cpu time spent up to now is 53.6 secs Computing kpt #: 71 total cpu time spent up to now is 54.4 secs Computing kpt #: 72 total cpu time spent up to now is 55.2 secs Computing kpt #: 73 total cpu time spent up to now is 56.0 secs Computing kpt #: 74 total cpu time spent up to now is 56.7 secs Computing kpt #: 75 total cpu time spent up to now is 57.5 secs Computing kpt #: 76 total cpu time spent up to now is 58.2 secs Computing kpt #: 77 total cpu time spent up to now is 59.0 secs Computing kpt #: 78 total cpu time spent up to now is 59.7 secs Computing kpt #: 79 total cpu time spent up to now is 60.4 secs Computing kpt #: 80 total cpu time spent up to now is 61.1 secs Computing kpt #: 81 total cpu time spent up to now is 61.8 secs Computing kpt #: 82 total cpu time spent up to now is 62.5 secs Computing kpt #: 83 total cpu time spent up to now is 63.2 secs Computing kpt #: 84 total cpu time spent up to now is 64.0 secs Computing kpt #: 85 total cpu time spent up to now is 64.7 secs Computing kpt #: 86 total cpu time spent up to now is 65.5 secs Computing kpt #: 87 total cpu time spent up to now is 66.3 secs Computing kpt #: 88 total cpu time spent up to now is 67.0 secs Computing kpt #: 89 total cpu time spent up to now is 67.8 secs Computing kpt #: 90 total cpu time spent up to now is 68.5 secs Computing kpt #: 91 total cpu time spent up to now is 69.3 secs Computing kpt #: 92 total cpu time spent up to now is 70.0 secs Computing kpt #: 93 total cpu time spent up to now is 70.8 secs Computing kpt #: 94 total cpu time spent up to now is 71.6 secs Computing kpt #: 95 total cpu time spent up to now is 72.3 secs Computing kpt #: 96 total cpu time spent up to now is 73.1 secs Computing kpt #: 97 total cpu time spent up to now is 73.8 secs Computing kpt #: 98 total cpu time spent up to now is 74.6 secs Computing kpt #: 99 total cpu time spent up to now is 75.2 secs Computing kpt #: 100 total cpu time spent up to now is 76.0 secs Computing kpt #: 101 total cpu time spent up to now is 76.6 secs Computing kpt #: 102 total cpu time spent up to now is 77.4 secs Computing kpt #: 103 total cpu time spent up to now is 78.1 secs Computing kpt #: 104 total cpu time spent up to now is 78.9 secs Computing kpt #: 105 total cpu time spent up to now is 79.6 secs Computing kpt #: 106 total cpu time spent up to now is 80.4 secs Computing kpt #: 107 total cpu time spent up to now is 81.2 secs Computing kpt #: 108 total cpu time spent up to now is 81.9 secs Computing kpt #: 109 total cpu time spent up to now is 82.7 secs Computing kpt #: 110 total cpu time spent up to now is 83.5 secs Computing kpt #: 111 total cpu time spent up to now is 84.3 secs Computing kpt #: 112 total cpu time spent up to now is 85.1 secs Computing kpt #: 113 total cpu time spent up to now is 85.9 secs Computing kpt #: 114 total cpu time spent up to now is 86.7 secs Computing kpt #: 115 total cpu time spent up to now is 87.5 secs Computing kpt #: 116 total cpu time spent up to now is 88.3 secs Computing kpt #: 117 total cpu time spent up to now is 89.2 secs Computing kpt #: 118 total cpu time spent up to now is 90.0 secs Computing kpt #: 119 total cpu time spent up to now is 90.8 secs Computing kpt #: 120 total cpu time spent up to now is 91.4 secs Computing kpt #: 121 total cpu time spent up to now is 92.2 secs Computing kpt #: 122 total cpu time spent up to now is 92.9 secs Computing kpt #: 123 total cpu time spent up to now is 93.7 secs Computing kpt #: 124 total cpu time spent up to now is 94.5 secs Computing kpt #: 125 total cpu time spent up to now is 95.3 secs Computing kpt #: 126 total cpu time spent up to now is 95.9 secs Computing kpt #: 127 total cpu time spent up to now is 96.6 secs Computing kpt #: 128 total cpu time spent up to now is 97.2 secs Computing kpt #: 129 total cpu time spent up to now is 98.0 secs Computing kpt #: 130 total cpu time spent up to now is 98.7 secs Computing kpt #: 131 total cpu time spent up to now is 99.3 secs Computing kpt #: 132 total cpu time spent up to now is 100.0 secs Computing kpt #: 133 total cpu time spent up to now is 100.7 secs Computing kpt #: 134 total cpu time spent up to now is 101.3 secs Computing kpt #: 135 total cpu time spent up to now is 102.0 secs Computing kpt #: 136 total cpu time spent up to now is 102.6 secs Computing kpt #: 137 total cpu time spent up to now is 103.3 secs Computing kpt #: 138 total cpu time spent up to now is 104.0 secs Computing kpt #: 139 total cpu time spent up to now is 104.7 secs Computing kpt #: 140 total cpu time spent up to now is 105.4 secs Computing kpt #: 141 total cpu time spent up to now is 106.0 secs Computing kpt #: 142 total cpu time spent up to now is 106.7 secs Computing kpt #: 143 total cpu time spent up to now is 107.4 secs Computing kpt #: 144 total cpu time spent up to now is 108.2 secs Computing kpt #: 145 total cpu time spent up to now is 109.0 secs Computing kpt #: 146 total cpu time spent up to now is 109.8 secs Computing kpt #: 147 total cpu time spent up to now is 110.8 secs Computing kpt #: 148 total cpu time spent up to now is 111.7 secs Computing kpt #: 149 total cpu time spent up to now is 112.4 secs Computing kpt #: 150 total cpu time spent up to now is 113.3 secs Computing kpt #: 151 total cpu time spent up to now is 114.3 secs Computing kpt #: 152 total cpu time spent up to now is 115.3 secs Computing kpt #: 153 total cpu time spent up to now is 116.3 secs Computing kpt #: 154 total cpu time spent up to now is 117.2 secs Computing kpt #: 155 total cpu time spent up to now is 118.0 secs Computing kpt #: 156 total cpu time spent up to now is 118.8 secs Computing kpt #: 157 total cpu time spent up to now is 119.7 secs Computing kpt #: 158 total cpu time spent up to now is 120.5 secs Computing kpt #: 159 total cpu time spent up to now is 121.3 secs Computing kpt #: 160 total cpu time spent up to now is 122.1 secs Computing kpt #: 161 total cpu time spent up to now is 123.0 secs Computing kpt #: 162 total cpu time spent up to now is 123.8 secs Computing kpt #: 163 total cpu time spent up to now is 124.6 secs Computing kpt #: 164 total cpu time spent up to now is 125.4 secs Computing kpt #: 165 total cpu time spent up to now is 126.2 secs Computing kpt #: 166 total cpu time spent up to now is 127.0 secs Computing kpt #: 167 total cpu time spent up to now is 127.8 secs Computing kpt #: 168 total cpu time spent up to now is 128.6 secs Computing kpt #: 169 total cpu time spent up to now is 129.4 secs Computing kpt #: 170 total cpu time spent up to now is 130.2 secs Computing kpt #: 171 total cpu time spent up to now is 131.0 secs Computing kpt #: 172 total cpu time spent up to now is 131.8 secs Computing kpt #: 173 total cpu time spent up to now is 132.6 secs Computing kpt #: 174 total cpu time spent up to now is 133.3 secs Computing kpt #: 175 total cpu time spent up to now is 134.1 secs Computing kpt #: 176 total cpu time spent up to now is 134.8 secs Computing kpt #: 177 total cpu time spent up to now is 135.6 secs Computing kpt #: 178 total cpu time spent up to now is 136.3 secs Computing kpt #: 179 total cpu time spent up to now is 137.0 secs Computing kpt #: 180 total cpu time spent up to now is 137.7 secs Computing kpt #: 181 total cpu time spent up to now is 138.4 secs Computing kpt #: 182 total cpu time spent up to now is 139.1 secs Computing kpt #: 183 total cpu time spent up to now is 139.7 secs Computing kpt #: 184 total cpu time spent up to now is 140.4 secs Computing kpt #: 185 total cpu time spent up to now is 141.1 secs Computing kpt #: 186 total cpu time spent up to now is 141.8 secs Computing kpt #: 187 total cpu time spent up to now is 142.6 secs Computing kpt #: 188 total cpu time spent up to now is 143.3 secs Computing kpt #: 189 total cpu time spent up to now is 143.9 secs Computing kpt #: 190 total cpu time spent up to now is 144.7 secs Computing kpt #: 191 total cpu time spent up to now is 145.5 secs Computing kpt #: 192 total cpu time spent up to now is 146.2 secs Computing kpt #: 193 total cpu time spent up to now is 147.0 secs Computing kpt #: 194 total cpu time spent up to now is 147.8 secs Computing kpt #: 195 total cpu time spent up to now is 148.6 secs Computing kpt #: 196 total cpu time spent up to now is 149.3 secs Computing kpt #: 197 total cpu time spent up to now is 150.1 secs Computing kpt #: 198 total cpu time spent up to now is 150.8 secs Computing kpt #: 199 total cpu time spent up to now is 151.5 secs Computing kpt #: 200 total cpu time spent up to now is 152.3 secs Computing kpt #: 201 total cpu time spent up to now is 153.0 secs Computing kpt #: 202 total cpu time spent up to now is 153.7 secs Computing kpt #: 203 total cpu time spent up to now is 154.5 secs Computing kpt #: 204 total cpu time spent up to now is 155.2 secs Computing kpt #: 205 total cpu time spent up to now is 155.9 secs Computing kpt #: 206 total cpu time spent up to now is 156.6 secs Computing kpt #: 207 total cpu time spent up to now is 157.2 secs Computing kpt #: 208 total cpu time spent up to now is 157.9 secs Computing kpt #: 209 total cpu time spent up to now is 158.6 secs Computing kpt #: 210 total cpu time spent up to now is 159.2 secs Computing kpt #: 211 total cpu time spent up to now is 159.9 secs Computing kpt #: 212 total cpu time spent up to now is 160.6 secs Computing kpt #: 213 total cpu time spent up to now is 161.3 secs Computing kpt #: 214 total cpu time spent up to now is 161.9 secs Computing kpt #: 215 total cpu time spent up to now is 162.6 secs Computing kpt #: 216 total cpu time spent up to now is 163.3 secs Computing kpt #: 217 total cpu time spent up to now is 163.9 secs Computing kpt #: 218 total cpu time spent up to now is 164.6 secs Computing kpt #: 219 total cpu time spent up to now is 165.3 secs Computing kpt #: 220 total cpu time spent up to now is 166.0 secs Computing kpt #: 221 total cpu time spent up to now is 166.7 secs Computing kpt #: 222 total cpu time spent up to now is 167.3 secs Computing kpt #: 223 total cpu time spent up to now is 168.0 secs Computing kpt #: 224 total cpu time spent up to now is 168.7 secs Computing kpt #: 225 total cpu time spent up to now is 169.4 secs Computing kpt #: 226 total cpu time spent up to now is 170.0 secs Computing kpt #: 227 total cpu time spent up to now is 170.7 secs Computing kpt #: 228 total cpu time spent up to now is 171.5 secs Computing kpt #: 229 total cpu time spent up to now is 172.2 secs Computing kpt #: 230 total cpu time spent up to now is 173.0 secs Computing kpt #: 231 total cpu time spent up to now is 173.7 secs Computing kpt #: 232 total cpu time spent up to now is 174.5 secs Computing kpt #: 233 total cpu time spent up to now is 175.2 secs Computing kpt #: 234 total cpu time spent up to now is 175.9 secs Computing kpt #: 235 total cpu time spent up to now is 176.7 secs Computing kpt #: 236 total cpu time spent up to now is 177.4 secs Computing kpt #: 237 total cpu time spent up to now is 178.2 secs Computing kpt #: 238 total cpu time spent up to now is 179.0 secs Computing kpt #: 239 total cpu time spent up to now is 179.7 secs Computing kpt #: 240 total cpu time spent up to now is 180.5 secs Computing kpt #: 241 total cpu time spent up to now is 181.2 secs Computing kpt #: 242 total cpu time spent up to now is 182.0 secs Computing kpt #: 243 total cpu time spent up to now is 182.8 secs Computing kpt #: 244 total cpu time spent up to now is 183.6 secs Computing kpt #: 245 total cpu time spent up to now is 184.3 secs Computing kpt #: 246 total cpu time spent up to now is 185.1 secs Computing kpt #: 247 total cpu time spent up to now is 185.9 secs Computing kpt #: 248 total cpu time spent up to now is 186.6 secs Computing kpt #: 249 total cpu time spent up to now is 187.4 secs Computing kpt #: 250 total cpu time spent up to now is 188.2 secs Computing kpt #: 251 total cpu time spent up to now is 188.8 secs Computing kpt #: 252 total cpu time spent up to now is 189.6 secs Computing kpt #: 253 total cpu time spent up to now is 190.4 secs Computing kpt #: 254 total cpu time spent up to now is 191.1 secs Computing kpt #: 255 total cpu time spent up to now is 191.9 secs Computing kpt #: 256 total cpu time spent up to now is 192.6 secs Computing kpt #: 257 total cpu time spent up to now is 193.3 secs Computing kpt #: 258 total cpu time spent up to now is 194.1 secs Computing kpt #: 259 total cpu time spent up to now is 194.8 secs Computing kpt #: 260 total cpu time spent up to now is 195.6 secs Computing kpt #: 261 total cpu time spent up to now is 196.4 secs Computing kpt #: 262 total cpu time spent up to now is 197.1 secs Computing kpt #: 263 total cpu time spent up to now is 197.9 secs Computing kpt #: 264 total cpu time spent up to now is 198.7 secs Computing kpt #: 265 total cpu time spent up to now is 199.4 secs Computing kpt #: 266 total cpu time spent up to now is 200.2 secs Computing kpt #: 267 total cpu time spent up to now is 200.9 secs Computing kpt #: 268 total cpu time spent up to now is 201.7 secs Computing kpt #: 269 total cpu time spent up to now is 202.5 secs Computing kpt #: 270 total cpu time spent up to now is 203.2 secs Computing kpt #: 271 total cpu time spent up to now is 204.0 secs Computing kpt #: 272 total cpu time spent up to now is 204.8 secs Computing kpt #: 273 total cpu time spent up to now is 205.6 secs Computing kpt #: 274 total cpu time spent up to now is 206.3 secs Computing kpt #: 275 total cpu time spent up to now is 207.1 secs Computing kpt #: 276 total cpu time spent up to now is 207.9 secs Computing kpt #: 277 total cpu time spent up to now is 208.7 secs Computing kpt #: 278 total cpu time spent up to now is 209.5 secs Computing kpt #: 279 total cpu time spent up to now is 210.2 secs Computing kpt #: 280 total cpu time spent up to now is 211.0 secs Computing kpt #: 281 total cpu time spent up to now is 211.8 secs Computing kpt #: 282 total cpu time spent up to now is 212.6 secs Computing kpt #: 283 total cpu time spent up to now is 213.3 secs Computing kpt #: 284 total cpu time spent up to now is 214.1 secs Computing kpt #: 285 total cpu time spent up to now is 214.9 secs Computing kpt #: 286 total cpu time spent up to now is 215.6 secs Computing kpt #: 287 total cpu time spent up to now is 216.4 secs Computing kpt #: 288 total cpu time spent up to now is 217.1 secs Computing kpt #: 289 total cpu time spent up to now is 217.9 secs Computing kpt #: 290 total cpu time spent up to now is 218.7 secs Computing kpt #: 291 total cpu time spent up to now is 219.4 secs Computing kpt #: 292 total cpu time spent up to now is 220.2 secs Computing kpt #: 293 total cpu time spent up to now is 220.8 secs Computing kpt #: 294 total cpu time spent up to now is 221.5 secs Computing kpt #: 295 total cpu time spent up to now is 222.3 secs Computing kpt #: 296 total cpu time spent up to now is 222.9 secs Computing kpt #: 297 total cpu time spent up to now is 223.7 secs Computing kpt #: 298 total cpu time spent up to now is 224.4 secs Computing kpt #: 299 total cpu time spent up to now is 225.1 secs Computing kpt #: 300 total cpu time spent up to now is 225.9 secs Computing kpt #: 301 total cpu time spent up to now is 226.6 secs Computing kpt #: 302 total cpu time spent up to now is 227.3 secs Computing kpt #: 303 total cpu time spent up to now is 228.0 secs Computing kpt #: 304 total cpu time spent up to now is 228.8 secs Computing kpt #: 305 total cpu time spent up to now is 229.5 secs Computing kpt #: 306 total cpu time spent up to now is 230.3 secs Computing kpt #: 307 total cpu time spent up to now is 231.1 secs Computing kpt #: 308 total cpu time spent up to now is 231.9 secs Computing kpt #: 309 total cpu time spent up to now is 232.7 secs Computing kpt #: 310 total cpu time spent up to now is 233.5 secs Computing kpt #: 311 total cpu time spent up to now is 234.3 secs Computing kpt #: 312 total cpu time spent up to now is 235.0 secs Computing kpt #: 313 total cpu time spent up to now is 235.6 secs Computing kpt #: 314 total cpu time spent up to now is 236.4 secs Computing kpt #: 315 total cpu time spent up to now is 237.1 secs Computing kpt #: 316 total cpu time spent up to now is 237.9 secs Computing kpt #: 317 total cpu time spent up to now is 238.6 secs Computing kpt #: 318 total cpu time spent up to now is 239.3 secs Computing kpt #: 319 total cpu time spent up to now is 240.1 secs Computing kpt #: 320 total cpu time spent up to now is 240.9 secs Computing kpt #: 321 total cpu time spent up to now is 241.6 secs Computing kpt #: 322 total cpu time spent up to now is 242.4 secs Computing kpt #: 323 total cpu time spent up to now is 243.2 secs Computing kpt #: 324 total cpu time spent up to now is 244.0 secs Computing kpt #: 325 total cpu time spent up to now is 244.7 secs Computing kpt #: 326 total cpu time spent up to now is 245.5 secs Computing kpt #: 327 total cpu time spent up to now is 246.2 secs ethr = 2.63E-08, avg # of iterations = 22.7 total cpu time spent up to now is 246.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3879 PWs) bands (ev): -9.3277 -9.3277 -8.7229 -8.7229 -2.9317 -2.9317 -2.0619 -2.0619 -1.7431 -1.7431 -1.5420 -1.5420 -0.3161 -0.3161 -0.1527 -0.1527 0.1674 0.1674 0.5160 0.5160 0.6824 0.6824 0.7563 0.7563 1.5063 1.5063 1.7298 1.7298 2.6804 2.6804 2.9621 2.9621 2.9972 2.9972 3.0895 3.0895 3.1315 3.1315 7.1566 7.1566 10.7131 10.7131 10.7692 10.7692 11.8778 11.8778 k = 0.0000 0.0000 0.0199 ( 3861 PWs) bands (ev): -9.3274 -9.3274 -8.7229 -8.7229 -2.9317 -2.9317 -2.0620 -2.0620 -1.7431 -1.7431 -1.5420 -1.5420 -0.3163 -0.3163 -0.1528 -0.1528 0.1671 0.1671 0.5157 0.5157 0.6823 0.6823 0.7560 0.7560 1.5071 1.5071 1.7246 1.7246 2.6741 2.6741 2.9647 2.9647 3.0022 3.0022 3.0930 3.0930 3.1351 3.1351 7.1578 7.1578 10.6767 10.6767 10.7969 10.7969 11.8727 11.8727 k = 0.0000 0.0000 0.0398 ( 3851 PWs) bands (ev): -9.3267 -9.3267 -8.7230 -8.7230 -2.9317 -2.9317 -2.0624 -2.0624 -1.7434 -1.7434 -1.5422 -1.5422 -0.3168 -0.3168 -0.1529 -0.1529 0.1663 0.1663 0.5149 0.5149 0.6818 0.6818 0.7552 0.7552 1.5094 1.5094 1.7096 1.7096 2.6567 2.6567 2.9724 2.9724 3.0133 3.0133 3.1048 3.1048 3.1471 3.1471 7.1616 7.1616 10.6145 10.6145 10.8333 10.8333 11.8576 11.8576 k = 0.0000 0.0000 0.0598 ( 3847 PWs) bands (ev): -9.3255 -9.3255 -8.7231 -8.7231 -2.9316 -2.9316 -2.0629 -2.0629 -1.7438 -1.7438 -1.5425 -1.5425 -0.3177 -0.3177 -0.1530 -0.1530 0.1649 0.1649 0.5137 0.5137 0.6810 0.6810 0.7537 0.7537 1.5132 1.5132 1.6859 1.6859 2.6314 2.6314 2.9832 2.9832 3.0234 3.0234 3.1273 3.1273 3.1695 3.1695 7.1679 7.1679 10.5429 10.5429 10.8623 10.8623 11.8337 11.8337 k = 0.0000 0.0000 0.0797 ( 3843 PWs) bands (ev): -9.3238 -9.3238 -8.7232 -8.7232 -2.9314 -2.9314 -2.0637 -2.0637 -1.7444 -1.7444 -1.5430 -1.5430 -0.3190 -0.3190 -0.1533 -0.1533 0.1631 0.1631 0.5119 0.5119 0.6800 0.6800 0.7519 0.7519 1.5182 1.5182 1.6555 1.6555 2.6013 2.6013 2.9934 2.9934 3.0292 3.0292 3.1610 3.1610 3.2037 3.2037 7.1767 7.1767 10.4643 10.4643 10.8821 10.8821 11.8025 11.8025 k = 0.0000 0.0000 0.0996 ( 3839 PWs) bands (ev): -9.3216 -9.3216 -8.7234 -8.7234 -2.9312 -2.9312 -2.0646 -2.0646 -1.7452 -1.7452 -1.5435 -1.5435 -0.3206 -0.3206 -0.1536 -0.1536 0.1607 0.1607 0.5096 0.5096 0.6787 0.6787 0.7496 0.7496 1.5238 1.5238 1.6207 1.6207 2.5690 2.5690 3.0002 3.0002 3.0314 3.0314 3.2045 3.2045 3.2485 3.2485 7.1880 7.1880 10.3799 10.3799 10.8925 10.8925 11.7654 11.7654 k = 0.0000 0.0000 0.1195 ( 3833 PWs) bands (ev): -9.3190 -9.3190 -8.7236 -8.7236 -2.9310 -2.9310 -2.0658 -2.0658 -1.7461 -1.7461 -1.5441 -1.5441 -0.3225 -0.3225 -0.1540 -0.1540 0.1578 0.1578 0.5068 0.5068 0.6771 0.6771 0.7470 0.7470 1.5274 1.5274 1.5858 1.5858 2.5357 2.5357 3.0033 3.0033 3.0310 3.0310 3.2552 3.2552 3.3021 3.3021 7.2018 7.2018 10.2907 10.2907 10.8936 10.8936 11.7241 11.7241 k = 0.0000 0.0000 0.1394 ( 3837 PWs) bands (ev): -9.3160 -9.3160 -8.7238 -8.7238 -2.9307 -2.9307 -2.0672 -2.0672 -1.7471 -1.7471 -1.5449 -1.5449 -0.3247 -0.3247 -0.1545 -0.1545 0.1544 0.1544 0.5034 0.5034 0.6754 0.6754 0.7441 0.7441 1.5158 1.5158 1.5653 1.5653 2.5027 2.5027 3.0035 3.0035 3.0288 3.0288 3.3100 3.3100 3.3633 3.3633 7.2179 7.2179 10.1977 10.1977 10.8861 10.8861 11.6797 11.6797 k = 0.0000 0.0000 0.1594 ( 3839 PWs) bands (ev): -9.3125 -9.3125 -8.7241 -8.7241 -2.9304 -2.9304 -2.0688 -2.0688 -1.7482 -1.7482 -1.5457 -1.5457 -0.3272 -0.3272 -0.1551 -0.1551 0.1506 0.1506 0.4995 0.4995 0.6735 0.6735 0.7412 0.7412 1.4816 1.4816 1.5680 1.5680 2.4704 2.4704 3.0013 3.0013 3.0253 3.0253 3.3664 3.3664 3.4307 3.4307 7.2364 7.2364 10.1019 10.1019 10.8706 10.8706 11.6333 11.6333 k = 0.0000 0.0000 0.1793 ( 3839 PWs) bands (ev): -9.3086 -9.3086 -8.7245 -8.7245 -2.9301 -2.9301 -2.0706 -2.0706 -1.7494 -1.7494 -1.5465 -1.5465 -0.3299 -0.3299 -0.1558 -0.1558 0.1463 0.1463 0.4952 0.4952 0.6715 0.6715 0.7381 0.7381 1.4409 1.4409 1.5786 1.5786 2.4393 2.4393 2.9974 2.9974 3.0205 3.0205 3.4232 3.4232 3.5025 3.5025 7.2571 7.2571 10.0043 10.0043 10.8482 10.8482 11.5855 11.5855 k = 0.0000 0.0000 0.1992 ( 3847 PWs) bands (ev): -9.3043 -9.3043 -8.7249 -8.7249 -2.9297 -2.9297 -2.0725 -2.0725 -1.7507 -1.7507 -1.5474 -1.5474 -0.3327 -0.3327 -0.1567 -0.1567 0.1418 0.1418 0.4904 0.4904 0.6696 0.6696 0.7351 0.7351 1.3996 1.3996 1.5921 1.5921 2.4095 2.4095 2.9921 2.9921 3.0149 3.0149 3.4796 3.4796 3.5771 3.5771 7.2800 7.2800 9.9060 9.9060 10.8199 10.8199 11.5367 11.5367 k = 0.0000 0.0000 0.2191 ( 3841 PWs) bands (ev): -9.2997 -9.2997 -8.7254 -8.7254 -2.9293 -2.9293 -2.0746 -2.0746 -1.7520 -1.7520 -1.5482 -1.5482 -0.3357 -0.3357 -0.1577 -0.1577 0.1369 0.1369 0.4853 0.4853 0.6677 0.6677 0.7322 0.7322 1.3593 1.3593 1.6074 1.6074 2.3812 2.3812 2.9855 2.9855 3.0084 3.0084 3.5353 3.5353 3.6527 3.6527 7.3049 7.3049 9.8081 9.8081 10.7868 10.7868 11.4873 11.4873 k = 0.0000 0.0000 0.2390 ( 3845 PWs) bands (ev): -9.2947 -9.2947 -8.7260 -8.7260 -2.9289 -2.9289 -2.0768 -2.0768 -1.7534 -1.7534 -1.5491 -1.5491 -0.3388 -0.3388 -0.1588 -0.1588 0.1318 0.1318 0.4798 0.4798 0.6659 0.6659 0.7294 0.7294 1.3207 1.3207 1.6240 1.6240 2.3545 2.3545 2.9779 2.9779 3.0011 3.0011 3.5899 3.5899 3.7279 3.7279 7.3316 7.3316 9.7117 9.7117 10.7501 10.7501 11.4374 11.4374 k = 0.0000 0.0000 0.2589 ( 3847 PWs) bands (ev): -9.2894 -9.2894 -8.7266 -8.7266 -2.9284 -2.9284 -2.0792 -2.0792 -1.7548 -1.7548 -1.5498 -1.5498 -0.3419 -0.3419 -0.1601 -0.1601 0.1267 0.1267 0.4742 0.4742 0.6642 0.6642 0.7267 0.7267 1.2842 1.2842 1.6417 1.6417 2.3295 2.3295 2.9693 2.9693 2.9931 2.9931 3.6429 3.6429 3.8013 3.8013 7.3599 7.3599 9.6178 9.6178 10.7109 10.7109 11.3871 11.3871 k = 0.0000 0.0000 0.2789 ( 3851 PWs) bands (ev): -9.2838 -9.2838 -8.7273 -8.7273 -2.9279 -2.9279 -2.0817 -2.0817 -1.7561 -1.7561 -1.5505 -1.5505 -0.3450 -0.3450 -0.1615 -0.1615 0.1215 0.1215 0.4685 0.4685 0.6628 0.6628 0.7243 0.7243 1.2503 1.2503 1.6605 1.6605 2.3061 2.3061 2.9599 2.9599 2.9845 2.9845 3.6940 3.6940 3.8716 3.8716 7.3895 7.3895 9.5278 9.5278 10.6702 10.6702 11.3366 11.3366 k = 0.0000 0.0000 0.2988 ( 3855 PWs) bands (ev): -9.2780 -9.2780 -8.7282 -8.7282 -2.9274 -2.9274 -2.0843 -2.0843 -1.7575 -1.7575 -1.5511 -1.5511 -0.3480 -0.3480 -0.1631 -0.1631 0.1165 0.1165 0.4628 0.4628 0.6616 0.6616 0.7220 0.7220 1.2190 1.2190 1.6801 1.6801 2.2844 2.2844 2.9496 2.9496 2.9751 2.9751 3.7429 3.7429 3.9376 3.9376 7.4201 7.4201 9.4428 9.4428 10.6286 10.6286 11.2860 11.2860 k = 0.0000 0.0000 0.3187 ( 3859 PWs) bands (ev): -9.2720 -9.2720 -8.7291 -8.7291 -2.9269 -2.9269 -2.0870 -2.0870 -1.7587 -1.7587 -1.5515 -1.5515 -0.3510 -0.3510 -0.1649 -0.1649 0.1116 0.1116 0.4572 0.4572 0.6606 0.6606 0.7200 0.7200 1.1904 1.1904 1.7005 1.7005 2.2643 2.2643 2.9385 2.9385 2.9651 2.9651 3.7891 3.7891 3.9982 3.9982 7.4512 7.4512 9.3639 9.3639 10.5871 10.5871 11.2356 11.2356 k = 0.0000 0.0000 0.3386 ( 3863 PWs) bands (ev): -9.2657 -9.2657 -8.7301 -8.7301 -2.9263 -2.9263 -2.0898 -2.0898 -1.7599 -1.7599 -1.5518 -1.5518 -0.3537 -0.3537 -0.1668 -0.1668 0.1072 0.1072 0.4519 0.4519 0.6598 0.6598 0.7183 0.7183 1.1645 1.1645 1.7215 1.7215 2.2459 2.2459 2.9268 2.9268 2.9545 2.9545 3.8323 3.8323 4.0523 4.0523 7.4826 7.4826 9.2923 9.2923 10.5462 10.5462 11.1856 11.1856 k = 0.0000 0.0000 0.3585 ( 3863 PWs) bands (ev): -9.2593 -9.2593 -8.7312 -8.7312 -2.9257 -2.9257 -2.0926 -2.0926 -1.7610 -1.7610 -1.5518 -1.5518 -0.3563 -0.3563 -0.1688 -0.1688 0.1032 0.1032 0.4470 0.4470 0.6593 0.6593 0.7170 0.7170 1.1414 1.1414 1.7431 1.7431 2.2292 2.2292 2.9144 2.9144 2.9432 2.9432 3.8722 3.8722 4.0988 4.0988 7.5136 7.5136 9.2291 9.2291 10.5065 10.5065 11.1363 11.1363 k = 0.0000 0.0000 0.3785 ( 3863 PWs) bands (ev): -9.2528 -9.2528 -8.7324 -8.7324 -2.9251 -2.9251 -2.0955 -2.0955 -1.7620 -1.7620 -1.5515 -1.5515 -0.3586 -0.3586 -0.1710 -0.1710 0.0998 0.0998 0.4426 0.4426 0.6589 0.6589 0.7159 0.7159 1.1210 1.1210 1.7650 1.7650 2.2141 2.2141 2.9014 2.9014 2.9314 2.9314 3.9085 3.9085 4.1367 4.1367 7.5437 7.5437 9.1753 9.1753 10.4683 10.4683 11.0881 11.0881 k = 0.0000 0.0000 0.3984 ( 3869 PWs) bands (ev): -9.2461 -9.2461 -8.7337 -8.7337 -2.9245 -2.9245 -2.0983 -2.0983 -1.7629 -1.7629 -1.5509 -1.5509 -0.3606 -0.3606 -0.1732 -0.1732 0.0972 0.0972 0.4387 0.4387 0.6587 0.6587 0.7153 0.7153 1.1031 1.1031 1.7872 1.7872 2.2007 2.2007 2.8880 2.8880 2.9189 2.9189 3.9409 3.9409 4.1652 4.1652 7.5723 7.5723 9.1317 9.1317 10.4320 10.4320 11.0414 11.0414 k = 0.0000 0.0000 0.4183 ( 3859 PWs) bands (ev): -9.2394 -9.2394 -8.7351 -8.7351 -2.9239 -2.9239 -2.1012 -2.1012 -1.7636 -1.7636 -1.5500 -1.5500 -0.3622 -0.3622 -0.1754 -0.1754 0.0953 0.0953 0.4355 0.4355 0.6587 0.6587 0.7151 0.7151 1.0876 1.0876 1.8095 1.8095 2.1890 2.1890 2.8740 2.8740 2.9059 2.9059 3.9691 3.9691 4.1836 4.1836 7.5988 7.5988 9.0990 9.0990 10.3979 10.3979 10.9967 10.9967 k = 0.0000 0.0000 0.4382 ( 3855 PWs) bands (ev): -9.2327 -9.2327 -8.7366 -8.7366 -2.9233 -2.9233 -2.1041 -2.1041 -1.7642 -1.7642 -1.5487 -1.5487 -0.3635 -0.3635 -0.1776 -0.1776 0.0943 0.0943 0.4330 0.4330 0.6588 0.6588 0.7153 0.7153 1.0746 1.0746 1.8318 1.8318 2.1791 2.1791 2.8597 2.8597 2.8924 2.8924 3.9929 3.9929 4.1914 4.1914 7.6226 7.6226 9.0777 9.0777 10.3662 10.3662 10.9546 10.9546 k = 0.0000 0.0000 0.4581 ( 3853 PWs) bands (ev): -9.2260 -9.2260 -8.7382 -8.7382 -2.9226 -2.9226 -2.1069 -2.1069 -1.7647 -1.7647 -1.5471 -1.5471 -0.3644 -0.3644 -0.1797 -0.1797 0.0942 0.0942 0.4313 0.4313 0.6589 0.6589 0.7160 0.7160 1.0637 1.0637 1.8540 1.8540 2.1709 2.1709 2.8450 2.8450 2.8784 2.8784 4.0121 4.0121 4.1884 4.1884 7.6430 7.6430 9.0678 9.0678 10.3372 10.3372 10.9155 10.9155 k = 0.0000 0.0000 0.4781 ( 3861 PWs) bands (ev): -9.2192 -9.2192 -8.7399 -8.7399 -2.9220 -2.9220 -2.1096 -2.1096 -1.7650 -1.7650 -1.5450 -1.5450 -0.3648 -0.3648 -0.1817 -0.1817 0.0951 0.0951 0.4304 0.4304 0.6592 0.6592 0.7171 0.7171 1.0550 1.0550 1.8759 1.8759 2.1645 2.1645 2.8301 2.8301 2.8640 2.8640 4.0265 4.0265 4.1745 4.1745 7.6595 7.6595 9.0694 9.0694 10.3109 10.3109 10.8799 10.8799 k = 0.0000 0.0000 0.4980 ( 3855 PWs) bands (ev): -9.2126 -9.2126 -8.7417 -8.7417 -2.9214 -2.9214 -2.1123 -2.1123 -1.7651 -1.7651 -1.5425 -1.5425 -0.3648 -0.3648 -0.1835 -0.1835 0.0970 0.0970 0.4303 0.4303 0.6595 0.6595 0.7187 0.7187 1.0483 1.0483 1.8974 1.8974 2.1601 2.1601 2.8150 2.8150 2.8492 2.8492 4.0360 4.0360 4.1500 4.1500 7.6716 7.6716 9.0821 9.0821 10.2876 10.2876 10.8484 10.8484 k = 0.0000 0.0000 0.5179 ( 3863 PWs) bands (ev): -9.2060 -9.2060 -8.7436 -8.7436 -2.9208 -2.9208 -2.1149 -2.1149 -1.7651 -1.7651 -1.5396 -1.5396 -0.3644 -0.3644 -0.1850 -0.1850 0.1000 0.1000 0.4310 0.4310 0.6599 0.6599 0.7208 0.7208 1.0435 1.0435 1.9184 1.9184 2.1576 2.1576 2.7997 2.7997 2.8341 2.8341 4.0403 4.0403 4.1156 4.1156 7.6790 7.6790 9.1052 9.1052 10.2673 10.2673 10.8212 10.8212 k = 0.0000 0.0000 0.5378 ( 3859 PWs) bands (ev): -9.1995 -9.1995 -8.7455 -8.7455 -2.9201 -2.9201 -2.1175 -2.1175 -1.7649 -1.7649 -1.5363 -1.5363 -0.3636 -0.3636 -0.1862 -0.1862 0.1039 0.1039 0.4326 0.4326 0.6604 0.6604 0.7232 0.7232 1.0407 1.0407 1.9386 1.9386 2.1572 2.1572 2.7843 2.7843 2.8187 2.8187 4.0386 4.0386 4.0727 4.0727 7.6814 7.6814 9.1380 9.1380 10.2501 10.2501 10.7985 10.7985 k = 0.0000 0.0000 0.5577 ( 3859 PWs) bands (ev): -9.1932 -9.1932 -8.7475 -8.7475 -2.9195 -2.9195 -2.1199 -2.1199 -1.7645 -1.7645 -1.5325 -1.5325 -0.3624 -0.3624 -0.1872 -0.1872 0.1089 0.1089 0.4349 0.4349 0.6609 0.6609 0.7260 0.7260 1.0398 1.0398 1.9580 1.9580 2.1589 2.1589 2.7689 2.7689 2.8031 2.8031 4.0140 4.0140 4.0388 4.0388 7.6788 7.6788 9.1792 9.1792 10.2363 10.2363 10.7804 10.7804 k = 0.0000 0.0000 0.5776 ( 3867 PWs) bands (ev): -9.1870 -9.1870 -8.7495 -8.7495 -2.9189 -2.9189 -2.1222 -2.1222 -1.7641 -1.7641 -1.5284 -1.5284 -0.3607 -0.3607 -0.1878 -0.1878 0.1149 0.1149 0.4380 0.4380 0.6614 0.6614 0.7291 0.7291 1.0407 1.0407 1.9763 1.9763 2.1629 2.1629 2.7536 2.7536 2.7874 2.7874 3.9556 3.9556 4.0258 4.0258 7.6715 7.6715 9.2277 9.2277 10.2259 10.2259 10.7669 10.7669 k = 0.0000 0.0000 0.5976 ( 3873 PWs) bands (ev): -9.1810 -9.1810 -8.7516 -8.7516 -2.9183 -2.9183 -2.1244 -2.1244 -1.7635 -1.7635 -1.5239 -1.5239 -0.3587 -0.3587 -0.1881 -0.1881 0.1220 0.1220 0.4419 0.4419 0.6620 0.6620 0.7324 0.7324 1.0435 1.0435 1.9933 1.9933 2.1693 2.1693 2.7385 2.7385 2.7716 2.7716 3.8887 3.8887 4.0096 4.0096 7.6597 7.6597 9.2820 9.2820 10.2194 10.2194 10.7578 10.7578 k = 0.0000 0.0000 0.6175 ( 3869 PWs) bands (ev): -9.1752 -9.1752 -8.7537 -8.7537 -2.9178 -2.9178 -2.1265 -2.1265 -1.7627 -1.7627 -1.5190 -1.5190 -0.3564 -0.3564 -0.1880 -0.1880 0.1300 0.1300 0.4463 0.4463 0.6627 0.6627 0.7359 0.7359 1.0482 1.0482 2.0089 2.0089 2.1782 2.1782 2.7235 2.7235 2.7559 2.7559 3.8159 3.8159 3.9887 3.9887 7.6439 7.6439 9.3402 9.3402 10.2171 10.2171 10.7527 10.7527 k = 0.0000 0.0000 0.6374 ( 3865 PWs) bands (ev): -9.1697 -9.1697 -8.7559 -8.7559 -2.9172 -2.9172 -2.1285 -2.1285 -1.7619 -1.7619 -1.5139 -1.5139 -0.3537 -0.3537 -0.1877 -0.1877 0.1390 0.1390 0.4514 0.4514 0.6635 0.6635 0.7395 0.7395 1.0550 1.0550 2.0228 2.0228 2.1896 2.1896 2.7088 2.7088 2.7404 2.7404 3.7385 3.7385 3.9630 3.9630 7.6248 7.6248 9.4008 9.4008 10.2194 10.2194 10.7515 10.7515 k = 0.0000 0.0000 0.6573 ( 3877 PWs) bands (ev): -9.1643 -9.1643 -8.7580 -8.7580 -2.9167 -2.9167 -2.1303 -2.1303 -1.7610 -1.7610 -1.5085 -1.5085 -0.3509 -0.3509 -0.1871 -0.1871 0.1488 0.1488 0.4569 0.4569 0.6643 0.6643 0.7432 0.7432 1.0638 1.0638 2.0349 2.0349 2.2036 2.2036 2.6944 2.6944 2.7250 2.7250 3.6577 3.6577 3.9326 3.9326 7.6030 7.6030 9.4616 9.4616 10.2270 10.2270 10.7538 10.7538 k = 0.0000 0.0000 0.6772 ( 3881 PWs) bands (ev): -9.1592 -9.1592 -8.7601 -8.7601 -2.9162 -2.9162 -2.1320 -2.1320 -1.7600 -1.7600 -1.5029 -1.5029 -0.3478 -0.3478 -0.1863 -0.1863 0.1595 0.1595 0.4629 0.4629 0.6652 0.6652 0.7467 0.7467 1.0748 1.0748 2.0447 2.0447 2.2204 2.2204 2.6804 2.6804 2.7100 2.7100 3.5747 3.5747 3.8977 3.8977 7.5791 7.5791 9.5207 9.5207 10.2405 10.2405 10.7593 10.7593 k = 0.0000 0.0000 0.6972 ( 3871 PWs) bands (ev): -9.1544 -9.1544 -8.7622 -8.7622 -2.9157 -2.9157 -2.1336 -2.1336 -1.7589 -1.7589 -1.4971 -1.4971 -0.3446 -0.3446 -0.1854 -0.1854 0.1709 0.1709 0.4692 0.4692 0.6662 0.6662 0.7502 0.7502 1.0881 1.0881 2.0521 2.0521 2.2399 2.2399 2.6669 2.6669 2.6954 2.6954 3.4904 3.4904 3.8585 3.8585 7.5539 7.5539 9.5762 9.5762 10.2605 10.2605 10.7679 10.7679 k = 0.0000 0.0000 0.7171 ( 3875 PWs) bands (ev): -9.1498 -9.1498 -8.7642 -8.7642 -2.9152 -2.9152 -2.1351 -2.1351 -1.7578 -1.7578 -1.4914 -1.4914 -0.3412 -0.3412 -0.1843 -0.1843 0.1829 0.1829 0.4756 0.4756 0.6673 0.6673 0.7535 0.7535 1.1039 1.1039 2.0567 2.0567 2.2621 2.2621 2.6540 2.6540 2.6814 2.6814 3.4061 3.4061 3.8153 3.8153 7.5281 7.5281 9.6265 9.6265 10.2873 10.2873 10.7792 10.7792 k = 0.0000 0.0000 0.7370 ( 3867 PWs) bands (ev): -9.1456 -9.1456 -8.7662 -8.7662 -2.9147 -2.9147 -2.1364 -2.1364 -1.7566 -1.7566 -1.4856 -1.4856 -0.3379 -0.3379 -0.1831 -0.1831 0.1954 0.1954 0.4822 0.4822 0.6684 0.6684 0.7565 0.7565 1.1224 1.1224 2.0580 2.0580 2.2871 2.2871 2.6417 2.6417 2.6679 2.6679 3.3230 3.3230 3.7683 3.7683 7.5021 7.5021 9.6704 9.6704 10.3208 10.3208 10.7930 10.7930 k = 0.0000 0.0000 0.7569 ( 3867 PWs) bands (ev): -9.1416 -9.1416 -8.7681 -8.7681 -2.9143 -2.9143 -2.1376 -2.1376 -1.7555 -1.7555 -1.4798 -1.4798 -0.3345 -0.3345 -0.1819 -0.1819 0.2082 0.2082 0.4887 0.4887 0.6697 0.6697 0.7592 0.7592 1.1436 1.1436 2.0556 2.0556 2.3149 2.3149 2.6300 2.6300 2.6553 2.6553 3.2421 3.2421 3.7181 3.7181 7.4766 7.4766 9.7074 9.7074 10.3601 10.3601 10.8092 10.8092 k = 0.0000 0.0000 0.7768 ( 3867 PWs) bands (ev): -9.1379 -9.1379 -8.7700 -8.7700 -2.9139 -2.9139 -2.1387 -2.1387 -1.7544 -1.7544 -1.4743 -1.4743 -0.3313 -0.3313 -0.1807 -0.1807 0.2211 0.2211 0.4952 0.4952 0.6710 0.6710 0.7615 0.7615 1.1677 1.1677 2.0489 2.0489 2.3452 2.3452 2.6191 2.6191 2.6435 2.6435 3.1647 3.1647 3.6649 3.6649 7.4520 7.4520 9.7377 9.7377 10.4038 10.4038 10.8274 10.8274 k = 0.0000 0.0000 0.7968 ( 3867 PWs) bands (ev): -9.1345 -9.1345 -8.7717 -8.7717 -2.9136 -2.9136 -2.1397 -2.1397 -1.7533 -1.7533 -1.4689 -1.4689 -0.3281 -0.3281 -0.1796 -0.1796 0.2338 0.2338 0.5014 0.5014 0.6724 0.6724 0.7636 0.7636 1.1949 1.1949 2.0373 2.0373 2.3779 2.3779 2.6091 2.6091 2.6328 2.6328 3.0919 3.0919 3.6093 3.6093 7.4286 7.4286 9.7621 9.7621 10.4502 10.4502 10.8472 10.8472 k = 0.0000 0.0000 0.8167 ( 3875 PWs) bands (ev): -9.1315 -9.1315 -8.7733 -8.7733 -2.9132 -2.9132 -2.1406 -2.1406 -1.7523 -1.7523 -1.4638 -1.4638 -0.3251 -0.3251 -0.1785 -0.1785 0.2463 0.2463 0.5073 0.5073 0.6739 0.6739 0.7652 0.7652 1.2252 1.2252 2.0204 2.0204 2.4127 2.4127 2.6001 2.6001 2.6235 2.6235 3.0247 3.0247 3.5517 3.5517 7.4069 7.4069 9.7815 9.7815 10.4973 10.4973 10.8684 10.8684 k = 0.0000 0.0000 0.8366 ( 3883 PWs) bands (ev): -9.1287 -9.1287 -8.7747 -8.7747 -2.9130 -2.9130 -2.1414 -2.1414 -1.7513 -1.7513 -1.4591 -1.4591 -0.3222 -0.3222 -0.1775 -0.1775 0.2582 0.2582 0.5128 0.5128 0.6755 0.6755 0.7665 0.7665 1.2587 1.2587 1.9976 1.9976 2.4486 2.4486 2.5922 2.5922 2.6161 2.6161 2.9643 2.9643 3.4927 3.4927 7.3869 7.3869 9.7967 9.7967 10.5432 10.5432 10.8903 10.8903 k = 0.0000 0.0000 0.8565 ( 3875 PWs) bands (ev): -9.1263 -9.1263 -8.7761 -8.7761 -2.9127 -2.9127 -2.1421 -2.1421 -1.7504 -1.7504 -1.4548 -1.4548 -0.3196 -0.3196 -0.1766 -0.1766 0.2692 0.2692 0.5178 0.5178 0.6770 0.6770 0.7675 0.7675 1.2954 1.2954 1.9688 1.9688 2.4838 2.4838 2.5856 2.5856 2.6120 2.6120 2.9114 2.9114 3.4329 3.4329 7.3690 7.3690 9.8086 9.8086 10.5866 10.5866 10.9122 10.9122 k = 0.0000 0.0000 0.8764 ( 3867 PWs) bands (ev): -9.1242 -9.1242 -8.7772 -8.7772 -2.9124 -2.9124 -2.1426 -2.1426 -1.7496 -1.7496 -1.4509 -1.4509 -0.3173 -0.3173 -0.1758 -0.1758 0.2793 0.2793 0.5223 0.5223 0.6785 0.6785 0.7682 0.7682 1.3352 1.3352 1.9340 1.9340 2.5146 2.5146 2.5803 2.5803 2.6148 2.6148 2.8665 2.8665 3.3732 3.3732 7.3533 7.3533 9.8179 9.8179 10.6260 10.6260 10.9334 10.9334 k = 0.0000 0.0000 0.8964 ( 3866 PWs) bands (ev): -9.1224 -9.1224 -8.7782 -8.7782 -2.9122 -2.9122 -2.1431 -2.1431 -1.7489 -1.7489 -1.4475 -1.4475 -0.3153 -0.3153 -0.1751 -0.1751 0.2882 0.2882 0.5262 0.5262 0.6799 0.6799 0.7686 0.7686 1.3781 1.3781 1.8939 1.8939 2.5345 2.5345 2.5758 2.5758 2.6304 2.6304 2.8298 2.8298 3.3145 3.3145 7.3398 7.3398 9.8250 9.8250 10.6606 10.6606 10.9531 10.9531 k = 0.0000 0.0000 0.9163 ( 3874 PWs) bands (ev): -9.1209 -9.1209 -8.7791 -8.7791 -2.9121 -2.9121 -2.1435 -2.1435 -1.7483 -1.7483 -1.4447 -1.4447 -0.3136 -0.3136 -0.1745 -0.1745 0.2957 0.2957 0.5294 0.5294 0.6812 0.6812 0.7689 0.7689 1.4236 1.4236 1.8491 1.8491 2.5427 2.5427 2.5718 2.5718 2.6589 2.6589 2.8012 2.8012 3.2582 3.2582 7.3287 7.3287 9.8304 9.8304 10.6898 10.6898 10.9704 10.9704 k = 0.0000 0.0000 0.9362 ( 3878 PWs) bands (ev): -9.1198 -9.1198 -8.7797 -8.7797 -2.9120 -2.9120 -2.1438 -2.1438 -1.7478 -1.7478 -1.4425 -1.4425 -0.3123 -0.3123 -0.1741 -0.1741 0.3017 0.3017 0.5319 0.5319 0.6822 0.6822 0.7690 0.7690 1.4712 1.4712 1.8010 1.8010 2.5448 2.5448 2.5683 2.5683 2.6922 2.6922 2.7811 2.7811 3.2063 3.2063 7.3200 7.3200 9.8344 9.8344 10.7129 10.7129 10.9847 10.9847 k = 0.0000 0.0000 0.9561 ( 3880 PWs) bands (ev): -9.1190 -9.1190 -8.7802 -8.7802 -2.9119 -2.9119 -2.1440 -2.1440 -1.7475 -1.7475 -1.4409 -1.4409 -0.3113 -0.3113 -0.1738 -0.1738 0.3061 0.3061 0.5338 0.5338 0.6831 0.6831 0.7690 0.7690 1.5199 1.5199 1.7515 1.7515 2.5449 2.5449 2.5656 2.5656 2.7203 2.7203 2.7713 2.7713 3.1622 3.1622 7.3138 7.3138 9.8371 9.8371 10.7298 10.7298 10.9953 10.9953 k = 0.0000 0.0000 0.9760 ( 3884 PWs) bands (ev): -9.1185 -9.1185 -8.7805 -8.7805 -2.9118 -2.9118 -2.1442 -2.1442 -1.7473 -1.7473 -1.4399 -1.4399 -0.3107 -0.3107 -0.1736 -0.1736 0.3087 0.3087 0.5349 0.5349 0.6836 0.6836 0.7690 0.7690 1.5662 1.5662 1.7043 1.7043 2.5445 2.5445 2.5638 2.5638 2.7330 2.7330 2.7748 2.7748 3.1313 3.1313 7.3100 7.3100 9.8387 9.8387 10.7400 10.7400 11.0018 11.0018 k = 0.0000 0.0000 0.9959 ( 3884 PWs) bands (ev): -9.1183 -9.1183 -8.7806 -8.7806 -2.9118 -2.9118 -2.1442 -2.1442 -1.7472 -1.7472 -1.4396 -1.4396 -0.3105 -0.3105 -0.1736 -0.1736 0.3096 0.3096 0.5352 0.5352 0.6837 0.6837 0.7690 0.7690 1.5923 1.5923 1.6779 1.6779 2.5444 2.5444 2.5632 2.5632 2.7347 2.7347 2.7797 2.7797 3.1199 3.1199 7.3088 7.3088 9.8392 9.8392 10.7434 10.7434 11.0040 11.0040 k = 0.0000 0.0000 0.9959 ( 3884 PWs) bands (ev): -9.1183 -9.1183 -8.7806 -8.7806 -2.9118 -2.9118 -2.1442 -2.1442 -1.7472 -1.7472 -1.4396 -1.4396 -0.3105 -0.3105 -0.1736 -0.1736 0.3096 0.3096 0.5352 0.5352 0.6837 0.6837 0.7690 0.7690 1.5923 1.5923 1.6779 1.6779 2.5444 2.5444 2.5632 2.5632 2.7347 2.7347 2.7797 2.7797 3.1199 3.1199 7.3088 7.3088 9.8392 9.8392 10.7434 10.7434 11.0040 11.0040 k =-0.0094 0.0161 0.9959 ( 3892 PWs) bands (ev): -9.1183 -9.1183 -8.7807 -8.7807 -2.9118 -2.9118 -2.1442 -2.1442 -1.7474 -1.7474 -1.4398 -1.4398 -0.3111 -0.3111 -0.1731 -0.1731 0.3091 0.3091 0.5351 0.5351 0.6822 0.6822 0.7698 0.7698 1.5877 1.5877 1.6787 1.6787 2.5387 2.5387 2.5555 2.5555 2.7467 2.7467 2.7906 2.7906 3.1204 3.1204 7.3096 7.3096 9.8336 9.8336 10.7403 10.7403 11.0089 11.0089 k =-0.0187 0.0322 0.9959 ( 3888 PWs) bands (ev): -9.1180 -9.1180 -8.7812 -8.7812 -2.9118 -2.9118 -2.1443 -2.1443 -1.7477 -1.7477 -1.4405 -1.4405 -0.3126 -0.3126 -0.1719 -0.1719 0.3074 0.3074 0.5346 0.5346 0.6776 0.6776 0.7718 0.7718 1.5741 1.5741 1.6813 1.6813 2.5256 2.5256 2.5353 2.5353 2.7784 2.7784 2.8203 2.8203 3.1219 3.1219 7.3121 7.3121 9.8170 9.8170 10.7319 10.7319 11.0223 11.0223 k =-0.0281 0.0484 0.9959 ( 3872 PWs) bands (ev): -9.1176 -9.1176 -8.7819 -8.7819 -2.9117 -2.9117 -2.1444 -2.1444 -1.7482 -1.7482 -1.4417 -1.4417 -0.3152 -0.3152 -0.1698 -0.1698 0.3046 0.3046 0.5337 0.5337 0.6705 0.6705 0.7747 0.7747 1.5525 1.5525 1.6857 1.6857 2.5082 2.5082 2.5114 2.5114 2.8219 2.8219 2.8638 2.8638 3.1245 3.1245 7.3161 7.3161 9.7900 9.7900 10.7201 10.7201 11.0418 11.0418 k =-0.0374 0.0645 0.9959 ( 3872 PWs) bands (ev): -9.1171 -9.1171 -8.7829 -8.7829 -2.9117 -2.9117 -2.1445 -2.1445 -1.7490 -1.7490 -1.4433 -1.4433 -0.3186 -0.3186 -0.1671 -0.1671 0.3007 0.3007 0.5325 0.5325 0.6615 0.6615 0.7781 0.7781 1.5242 1.5242 1.6916 1.6916 2.4788 2.4788 2.4987 2.4987 2.8705 2.8705 2.9185 2.9185 3.1286 3.1286 7.3217 7.3217 9.7535 9.7535 10.7071 10.7071 11.0643 11.0643 k =-0.0468 0.0806 0.9959 ( 3868 PWs) bands (ev): -9.1164 -9.1164 -8.7841 -8.7841 -2.9116 -2.9116 -2.1446 -2.1446 -1.7500 -1.7500 -1.4454 -1.4454 -0.3228 -0.3228 -0.1638 -0.1638 0.2958 0.2958 0.5310 0.5310 0.6508 0.6508 0.7816 0.7816 1.4908 1.4908 1.6993 1.6993 2.4486 2.4486 2.4891 2.4891 2.9211 2.9211 2.9817 2.9817 3.1349 3.1349 7.3289 7.3289 9.7088 9.7088 10.6941 10.6941 11.0875 11.0875 k =-0.0562 0.0967 0.9959 ( 3868 PWs) bands (ev): -9.1156 -9.1156 -8.7857 -8.7857 -2.9116 -2.9116 -2.1448 -2.1448 -1.7512 -1.7512 -1.4479 -1.4479 -0.3276 -0.3276 -0.1601 -0.1601 0.2898 0.2898 0.5292 0.5292 0.6390 0.6390 0.7848 0.7848 1.4539 1.4539 1.7085 1.7085 2.4188 2.4188 2.4827 2.4827 2.9728 2.9728 3.0479 3.0479 3.1467 3.1467 7.3376 7.3376 9.6572 9.6572 10.6819 10.6819 11.1094 11.1094 k =-0.0655 0.1129 0.9959 ( 3872 PWs) bands (ev): -9.1147 -9.1147 -8.7875 -8.7875 -2.9115 -2.9115 -2.1450 -2.1450 -1.7526 -1.7526 -1.4508 -1.4508 -0.3328 -0.3328 -0.1560 -0.1560 0.2828 0.2828 0.5270 0.5270 0.6262 0.6262 0.7878 0.7878 1.4147 1.4147 1.7192 1.7192 2.3899 2.3899 2.4792 2.4792 3.0252 3.0252 3.1014 3.1014 3.1779 3.1779 7.3477 7.3477 9.6001 9.6001 10.6708 10.6708 11.1284 11.1284 k =-0.0749 0.1290 0.9959 ( 3868 PWs) bands (ev): -9.1136 -9.1136 -8.7896 -8.7896 -2.9115 -2.9115 -2.1452 -2.1452 -1.7541 -1.7541 -1.4541 -1.4541 -0.3385 -0.3385 -0.1517 -0.1517 0.2749 0.2749 0.5245 0.5245 0.6128 0.6128 0.7903 0.7903 1.3746 1.3746 1.7314 1.7314 2.3623 2.3623 2.4783 2.4783 3.0776 3.0776 3.1270 3.1270 3.2427 3.2427 7.3591 7.3591 9.5388 9.5388 10.6610 10.6610 11.1436 11.1436 k =-0.0842 0.1451 0.9959 ( 3868 PWs) bands (ev): -9.1124 -9.1124 -8.7920 -8.7920 -2.9114 -2.9114 -2.1455 -2.1455 -1.7558 -1.7558 -1.4577 -1.4577 -0.3443 -0.3443 -0.1473 -0.1473 0.2661 0.2661 0.5217 0.5217 0.5990 0.5990 0.7924 0.7924 1.3344 1.3344 1.7449 1.7449 2.3359 2.3359 2.4795 2.4795 3.1221 3.1221 3.1490 3.1490 3.3231 3.3231 7.3718 7.3718 9.4746 9.4746 10.6524 10.6524 11.1540 11.1540 k =-0.0842 0.1451 0.9959 ( 3868 PWs) bands (ev): -9.1124 -9.1124 -8.7920 -8.7920 -2.9114 -2.9114 -2.1455 -2.1455 -1.7558 -1.7558 -1.4577 -1.4577 -0.3443 -0.3443 -0.1473 -0.1473 0.2661 0.2661 0.5217 0.5217 0.5990 0.5990 0.7924 0.7924 1.3344 1.3344 1.7449 1.7449 2.3359 2.3359 2.4795 2.4795 3.1221 3.1221 3.1490 3.1490 3.3231 3.3231 7.3718 7.3718 9.4746 9.4746 10.6524 10.6524 11.1540 11.1540 k =-0.0912 0.1571 0.9821 ( 3872 PWs) bands (ev): -9.1116 -9.1116 -8.7939 -8.7939 -2.9113 -2.9113 -2.1457 -2.1457 -1.7571 -1.7571 -1.4608 -1.4608 -0.3488 -0.3488 -0.1440 -0.1440 0.2587 0.2587 0.5193 0.5193 0.5885 0.5885 0.7935 0.7935 1.3017 1.3017 1.7599 1.7599 2.3161 2.3161 2.4821 2.4821 3.1262 3.1262 3.1944 3.1944 3.3870 3.3870 7.3825 7.3825 9.4255 9.4255 10.6451 10.6451 11.1576 11.1576 k =-0.0981 0.1690 0.9683 ( 3874 PWs) bands (ev): -9.1108 -9.1108 -8.7958 -8.7958 -2.9113 -2.9113 -2.1459 -2.1459 -1.7586 -1.7586 -1.4642 -1.4642 -0.3535 -0.3535 -0.1409 -0.1409 0.2502 0.2502 0.5161 0.5161 0.5781 0.5781 0.7942 0.7942 1.2641 1.2641 1.7823 1.7823 2.2949 2.2949 2.4866 2.4866 3.1251 3.1251 3.2486 3.2486 3.4537 3.4537 7.3950 7.3950 9.3749 9.3749 10.6352 10.6352 11.1569 11.1569 k =-0.1050 0.1809 0.9545 ( 3872 PWs) bands (ev): -9.1101 -9.1101 -8.7978 -8.7978 -2.9112 -2.9112 -2.1460 -2.1460 -1.7602 -1.7602 -1.4681 -1.4681 -0.3582 -0.3582 -0.1380 -0.1380 0.2408 0.2408 0.5122 0.5122 0.5679 0.5679 0.7945 0.7945 1.2239 1.2239 1.8105 1.8105 2.2721 2.2721 2.4928 2.4928 3.1275 3.1275 3.3033 3.3033 3.5221 3.5221 7.4092 7.4092 9.3230 9.3230 10.6227 10.6227 11.1522 11.1522 k =-0.1120 0.1929 0.9407 ( 3876 PWs) bands (ev): -9.1095 -9.1095 -8.7998 -8.7998 -2.9112 -2.9112 -2.1462 -2.1462 -1.7618 -1.7618 -1.4723 -1.4723 -0.3631 -0.3631 -0.1353 -0.1353 0.2304 0.2304 0.5074 0.5074 0.5582 0.5582 0.7943 0.7943 1.1825 1.1825 1.8428 1.8428 2.2481 2.2481 2.5007 2.5007 3.1339 3.1339 3.3576 3.3576 3.5916 3.5916 7.4250 7.4250 9.2702 9.2702 10.6078 10.6078 11.1435 11.1435 k =-0.1189 0.2048 0.9269 ( 3874 PWs) bands (ev): -9.1090 -9.1090 -8.8018 -8.8018 -2.9112 -2.9112 -2.1463 -2.1463 -1.7636 -1.7636 -1.4768 -1.4768 -0.3679 -0.3679 -0.1329 -0.1329 0.2193 0.2193 0.5016 0.5016 0.5491 0.5491 0.7934 0.7934 1.1413 1.1413 1.8782 1.8782 2.2230 2.2230 2.5103 2.5103 3.1442 3.1442 3.4112 3.4112 3.6617 3.6617 7.4424 7.4424 9.2168 9.2168 10.5905 10.5905 11.1312 11.1312 k =-0.1258 0.2167 0.9131 ( 3872 PWs) bands (ev): -9.1085 -9.1085 -8.8038 -8.8038 -2.9112 -2.9112 -2.1464 -2.1464 -1.7655 -1.7655 -1.4817 -1.4817 -0.3727 -0.3727 -0.1310 -0.1310 0.2076 0.2076 0.4947 0.4947 0.5408 0.5408 0.7919 0.7919 1.1011 1.1011 1.9157 1.9157 2.1972 2.1972 2.5218 2.5218 3.1583 3.1583 3.4638 3.4638 3.7317 3.7317 7.4613 7.4613 9.1630 9.1630 10.5712 10.5712 11.1152 11.1152 k =-0.1327 0.2287 0.8993 ( 3874 PWs) bands (ev): -9.1081 -9.1081 -8.8058 -8.8058 -2.9112 -2.9112 -2.1465 -2.1465 -1.7674 -1.7674 -1.4868 -1.4868 -0.3775 -0.3775 -0.1294 -0.1294 0.1954 0.1954 0.4867 0.4867 0.5334 0.5334 0.7896 0.7896 1.0627 1.0627 1.9543 1.9543 2.1710 2.1710 2.5352 2.5352 3.1758 3.1758 3.5155 3.5155 3.8012 3.8012 7.4815 7.4815 9.1093 9.1093 10.5501 10.5501 11.0959 11.0959 k =-0.1397 0.2406 0.8855 ( 3875 PWs) bands (ev): -9.1078 -9.1078 -8.8078 -8.8078 -2.9112 -2.9112 -2.1466 -2.1466 -1.7693 -1.7693 -1.4921 -1.4921 -0.3822 -0.3822 -0.1283 -0.1283 0.1828 0.1828 0.4778 0.4778 0.5268 0.5268 0.7863 0.7863 1.0266 1.0266 1.9933 1.9933 2.1447 2.1447 2.5509 2.5509 3.1963 3.1963 3.5658 3.5658 3.8697 3.8697 7.5028 7.5028 9.0558 9.0558 10.5277 10.5277 11.0734 11.0734 k =-0.1466 0.2526 0.8717 ( 3877 PWs) bands (ev): -9.1076 -9.1076 -8.8098 -8.8098 -2.9113 -2.9113 -2.1467 -2.1467 -1.7713 -1.7713 -1.4976 -1.4976 -0.3867 -0.3867 -0.1276 -0.1276 0.1699 0.1699 0.4681 0.4681 0.5208 0.5208 0.7818 0.7818 0.9933 0.9933 2.0314 2.0314 2.1191 2.1191 2.5691 2.5691 3.2195 3.2195 3.6148 3.6148 3.9367 3.9367 7.5253 7.5253 9.0029 9.0029 10.5042 10.5042 11.0478 11.0478 k =-0.1535 0.2645 0.8579 ( 3877 PWs) bands (ev): -9.1074 -9.1074 -8.8118 -8.8118 -2.9113 -2.9113 -2.1468 -2.1468 -1.7734 -1.7734 -1.5031 -1.5031 -0.3912 -0.3912 -0.1276 -0.1276 0.1570 0.1570 0.4580 0.4580 0.5154 0.5154 0.7760 0.7760 0.9634 0.9634 2.0634 2.0634 2.0988 2.0988 2.5902 2.5902 3.2450 3.2450 3.6622 3.6622 4.0017 4.0017 7.5486 7.5486 8.9510 8.9510 10.4801 10.4801 11.0193 11.0193 k =-0.1605 0.2764 0.8441 ( 3881 PWs) bands (ev): -9.1073 -9.1073 -8.8138 -8.8138 -2.9113 -2.9113 -2.1469 -2.1469 -1.7754 -1.7754 -1.5088 -1.5088 -0.3955 -0.3955 -0.1281 -0.1281 0.1441 0.1441 0.4477 0.4477 0.5102 0.5102 0.7685 0.7685 0.9371 0.9371 2.0588 2.0588 2.1140 2.1140 2.6145 2.6145 3.2724 3.2724 3.7079 3.7079 4.0643 4.0643 7.5727 7.5727 8.9002 8.9002 10.4558 10.4558 10.9883 10.9883 k =-0.1674 0.2884 0.8303 ( 3883 PWs) bands (ev): -9.1072 -9.1072 -8.8157 -8.8157 -2.9114 -2.9114 -2.1470 -2.1470 -1.7774 -1.7774 -1.5145 -1.5145 -0.3996 -0.3996 -0.1294 -0.1294 0.1315 0.1315 0.4372 0.4372 0.5054 0.5054 0.7593 0.7593 0.9147 0.9147 2.0359 2.0359 2.1459 2.1459 2.6423 2.6423 3.3013 3.3013 3.7519 3.7519 4.1241 4.1241 7.5972 7.5972 8.8511 8.8511 10.4318 10.4318 10.9550 10.9550 k =-0.1743 0.3003 0.8165 ( 3881 PWs) bands (ev): -9.1072 -9.1072 -8.8176 -8.8176 -2.9114 -2.9114 -2.1471 -2.1471 -1.7794 -1.7794 -1.5201 -1.5201 -0.4036 -0.4036 -0.1313 -0.1313 0.1192 0.1192 0.4268 0.4268 0.5007 0.5007 0.7483 0.7483 0.8962 0.8962 2.0120 2.0120 2.1768 2.1768 2.6737 2.6737 3.3314 3.3314 3.7939 3.7939 4.1806 4.1806 7.6221 7.6221 8.8038 8.8038 10.4084 10.4084 10.9198 10.9198 k =-0.1813 0.3122 0.8027 ( 3871 PWs) bands (ev): -9.1072 -9.1072 -8.8194 -8.8194 -2.9115 -2.9115 -2.1472 -2.1472 -1.7814 -1.7814 -1.5257 -1.5257 -0.4073 -0.4073 -0.1339 -0.1339 0.1075 0.1075 0.4166 0.4166 0.4962 0.4962 0.7360 0.7360 0.8813 0.8813 1.9886 1.9886 2.2050 2.2050 2.7088 2.7088 3.3623 3.3623 3.8340 3.8340 4.2334 4.2334 7.6471 7.6471 8.7587 8.7587 10.3860 10.3860 10.8831 10.8831 k =-0.1882 0.3242 0.7889 ( 3866 PWs) bands (ev): -9.1072 -9.1072 -8.8211 -8.8211 -2.9115 -2.9115 -2.1472 -2.1472 -1.7833 -1.7833 -1.5312 -1.5312 -0.4109 -0.4109 -0.1372 -0.1372 0.0964 0.0964 0.4067 0.4067 0.4918 0.4918 0.7227 0.7227 0.8695 0.8695 1.9662 1.9662 2.2302 2.2302 2.7473 2.7473 3.3936 3.3936 3.8719 3.8719 4.2822 4.2822 7.6718 7.6718 8.7161 8.7161 10.3650 10.3650 10.8453 10.8453 k =-0.1951 0.3361 0.7751 ( 3867 PWs) bands (ev): -9.1073 -9.1073 -8.8228 -8.8228 -2.9116 -2.9116 -2.1473 -2.1473 -1.7851 -1.7851 -1.5366 -1.5366 -0.4142 -0.4142 -0.1412 -0.1412 0.0862 0.0862 0.3971 0.3971 0.4875 0.4875 0.7091 0.7091 0.8602 0.8602 1.9449 1.9449 2.2522 2.2522 2.7887 2.7887 3.4249 3.4249 3.9077 3.9077 4.3266 4.3266 7.6962 7.6962 8.6762 8.6762 10.3458 10.3458 10.8069 10.8069 k =-0.2020 0.3481 0.7613 ( 3865 PWs) bands (ev): -9.1073 -9.1073 -8.8244 -8.8244 -2.9117 -2.9117 -2.1474 -2.1474 -1.7869 -1.7869 -1.5418 -1.5418 -0.4174 -0.4174 -0.1459 -0.1459 0.0768 0.0768 0.3879 0.3879 0.4834 0.4834 0.6957 0.6957 0.8528 0.8528 1.9248 1.9248 2.2713 2.2713 2.8325 2.8325 3.4560 3.4560 3.9412 3.9412 4.3665 4.3665 7.7199 7.7199 8.6392 8.6392 10.3286 10.3286 10.7684 10.7684 k =-0.2090 0.3600 0.7475 ( 3867 PWs) bands (ev): -9.1074 -9.1074 -8.8259 -8.8259 -2.9117 -2.9117 -2.1475 -2.1475 -1.7886 -1.7886 -1.5467 -1.5467 -0.4203 -0.4203 -0.1511 -0.1511 0.0684 0.0684 0.3792 0.3792 0.4794 0.4794 0.6829 0.6829 0.8468 0.8468 1.9060 1.9060 2.2876 2.2876 2.8779 2.8779 3.4865 3.4865 3.9724 3.9724 4.4017 4.4017 7.7428 7.7428 8.6053 8.6053 10.3137 10.3137 10.7304 10.7304 k =-0.2159 0.3719 0.7337 ( 3871 PWs) bands (ev): -9.1076 -9.1076 -8.8273 -8.8273 -2.9118 -2.9118 -2.1476 -2.1476 -1.7902 -1.7902 -1.5514 -1.5514 -0.4230 -0.4230 -0.1567 -0.1567 0.0610 0.0610 0.3710 0.3710 0.4757 0.4757 0.6710 0.6710 0.8418 0.8418 1.8886 1.8886 2.3016 2.3016 2.9242 2.9242 3.5160 3.5160 4.0012 4.0012 4.4321 4.4321 7.7645 7.7645 8.5747 8.5747 10.3012 10.3012 10.6933 10.6933 k =-0.2228 0.3839 0.7199 ( 3877 PWs) bands (ev): -9.1077 -9.1077 -8.8287 -8.8287 -2.9118 -2.9118 -2.1477 -2.1477 -1.7918 -1.7918 -1.5558 -1.5558 -0.4255 -0.4255 -0.1626 -0.1626 0.0545 0.0545 0.3634 0.3634 0.4721 0.4721 0.6601 0.6601 0.8376 0.8376 1.8726 1.8726 2.3135 2.3135 2.9706 2.9706 3.5443 3.5443 4.0277 4.0277 4.4577 4.4577 7.7849 7.7849 8.5473 8.5473 10.2913 10.2913 10.6576 10.6576 k =-0.2298 0.3958 0.7061 ( 3875 PWs) bands (ev): -9.1078 -9.1078 -8.8299 -8.8299 -2.9119 -2.9119 -2.1477 -2.1477 -1.7932 -1.7932 -1.5599 -1.5599 -0.4277 -0.4277 -0.1686 -0.1686 0.0489 0.0489 0.3564 0.3564 0.4688 0.4688 0.6502 0.6502 0.8341 0.8341 1.8580 1.8580 2.3236 2.3236 3.0162 3.0162 3.5710 3.5710 4.0517 4.0517 4.4788 4.4788 7.8039 7.8039 8.5231 8.5231 10.2840 10.2840 10.6236 10.6236 k =-0.2367 0.4077 0.6923 ( 3874 PWs) bands (ev): -9.1079 -9.1079 -8.8310 -8.8310 -2.9119 -2.9119 -2.1478 -2.1478 -1.7944 -1.7944 -1.5636 -1.5636 -0.4297 -0.4297 -0.1745 -0.1745 0.0441 0.0441 0.3501 0.3501 0.4657 0.4657 0.6415 0.6415 0.8311 0.8311 1.8450 1.8450 2.3321 2.3321 3.0603 3.0603 3.5958 3.5958 4.0732 4.0732 4.4956 4.4956 7.8211 7.8211 8.5022 8.5022 10.2793 10.2793 10.5916 10.5916 k =-0.2436 0.4197 0.6785 ( 3879 PWs) bands (ev): -9.1081 -9.1081 -8.8320 -8.8320 -2.9120 -2.9120 -2.1479 -2.1479 -1.7956 -1.7956 -1.5670 -1.5670 -0.4315 -0.4315 -0.1802 -0.1802 0.0401 0.0401 0.3444 0.3444 0.4630 0.4630 0.6340 0.6340 0.8285 0.8285 1.8334 1.8334 2.3392 2.3392 3.1018 3.1018 3.6184 3.6184 4.0923 4.0923 4.5084 4.5084 7.8365 7.8365 8.4843 8.4843 10.2772 10.2772 10.5619 10.5619 k =-0.2505 0.4316 0.6647 ( 3883 PWs) bands (ev): -9.1082 -9.1082 -8.8328 -8.8328 -2.9120 -2.9120 -2.1479 -2.1479 -1.7966 -1.7966 -1.5699 -1.5699 -0.4331 -0.4331 -0.1855 -0.1855 0.0368 0.0368 0.3394 0.3394 0.4605 0.4605 0.6275 0.6275 0.8263 0.8263 1.8234 1.8234 2.3450 2.3450 3.1401 3.1401 3.6386 3.6386 4.1088 4.1088 4.5179 4.5179 7.8500 7.8500 8.4693 8.4693 10.2774 10.2774 10.5347 10.5347 k =-0.2575 0.4435 0.6509 ( 3877 PWs) bands (ev): -9.1083 -9.1083 -8.8336 -8.8336 -2.9121 -2.9121 -2.1480 -2.1480 -1.7974 -1.7974 -1.5725 -1.5725 -0.4344 -0.4344 -0.1902 -0.1902 0.0341 0.0341 0.3352 0.3352 0.4585 0.4585 0.6221 0.6221 0.8245 0.8245 1.8149 1.8149 2.3498 2.3498 3.1743 3.1743 3.6561 3.6561 4.1228 4.1228 4.5244 4.5244 7.8616 7.8616 8.4571 8.4571 10.2795 10.2795 10.5102 10.5102 k =-0.2644 0.4555 0.6371 ( 3878 PWs) bands (ev): -9.1083 -9.1083 -8.8342 -8.8342 -2.9121 -2.9121 -2.1480 -2.1480 -1.7981 -1.7981 -1.5746 -1.5746 -0.4355 -0.4355 -0.1942 -0.1942 0.0320 0.0320 0.3317 0.3317 0.4567 0.4567 0.6177 0.6177 0.8230 0.8230 1.8079 1.8079 2.3536 2.3536 3.2036 3.2036 3.6707 3.6707 4.1343 4.1343 4.5286 4.5286 7.8710 7.8710 8.4474 8.4474 10.2832 10.2832 10.4888 10.4888 k =-0.2713 0.4674 0.6233 ( 3882 PWs) bands (ev): -9.1084 -9.1084 -8.8347 -8.8347 -2.9121 -2.9121 -2.1481 -2.1481 -1.7987 -1.7987 -1.5762 -1.5762 -0.4364 -0.4364 -0.1975 -0.1975 0.0304 0.0304 0.3290 0.3290 0.4553 0.4553 0.6143 0.6143 0.8219 0.8219 1.8025 1.8025 2.3565 2.3565 3.2273 3.2273 3.6823 3.6823 4.1432 4.1432 4.5311 4.5311 7.8784 7.8784 8.4401 8.4401 10.2877 10.2877 10.4709 10.4709 k =-0.2783 0.4794 0.6095 ( 3872 PWs) bands (ev): -9.1085 -9.1085 -8.8350 -8.8350 -2.9121 -2.9121 -2.1481 -2.1481 -1.7991 -1.7991 -1.5774 -1.5774 -0.4370 -0.4370 -0.1998 -0.1998 0.0294 0.0294 0.3270 0.3270 0.4544 0.4544 0.6120 0.6120 0.8211 0.8211 1.7986 1.7986 2.3585 2.3585 3.2447 3.2447 3.6907 3.6907 4.1496 4.1496 4.5324 4.5324 7.8837 7.8837 8.4350 8.4350 10.2921 10.2921 10.4571 10.4571 k =-0.2852 0.4913 0.5957 ( 3881 PWs) bands (ev): -9.1085 -9.1085 -8.8352 -8.8352 -2.9122 -2.9122 -2.1481 -2.1481 -1.7994 -1.7994 -1.5781 -1.5781 -0.4374 -0.4374 -0.2013 -0.2013 0.0287 0.0287 0.3258 0.3258 0.4538 0.4538 0.6105 0.6105 0.8206 0.8206 1.7963 1.7963 2.3597 2.3597 3.2554 3.2554 3.6957 3.6957 4.1534 4.1534 4.5330 4.5330 7.8869 7.8869 8.4320 8.4320 10.2954 10.2954 10.4483 10.4483 k =-0.2921 0.5032 0.5819 ( 3879 PWs) bands (ev): -9.1085 -9.1085 -8.8353 -8.8353 -2.9122 -2.9122 -2.1481 -2.1481 -1.7994 -1.7994 -1.5783 -1.5783 -0.4375 -0.4375 -0.2018 -0.2018 0.0285 0.0285 0.3254 0.3254 0.4536 0.4536 0.6101 0.6101 0.8204 0.8204 1.7955 1.7955 2.3601 2.3601 3.2590 3.2590 3.6974 3.6974 4.1547 4.1547 4.5332 4.5332 7.8880 7.8880 8.4310 8.4310 10.2966 10.2966 10.4452 10.4452 k =-0.2921 0.5032 0.5819 ( 3879 PWs) bands (ev): -9.1085 -9.1085 -8.8353 -8.8353 -2.9122 -2.9122 -2.1481 -2.1481 -1.7994 -1.7994 -1.5783 -1.5783 -0.4375 -0.4375 -0.2018 -0.2018 0.0285 0.0285 0.3254 0.3254 0.4536 0.4536 0.6101 0.6101 0.8204 0.8204 1.7955 1.7955 2.3601 2.3601 3.2590 3.2590 3.6974 3.6974 4.1547 4.1547 4.5332 4.5332 7.8880 7.8880 8.4310 8.4310 10.2966 10.2966 10.4452 10.4452 k =-0.2852 0.4913 0.5680 ( 3863 PWs) bands (ev): -9.1125 -9.1125 -8.8286 -8.8286 -2.9126 -2.9126 -2.1471 -2.1471 -1.7995 -1.7995 -1.5796 -1.5796 -0.4385 -0.4385 -0.2058 -0.2058 0.0250 0.0250 0.3252 0.3252 0.4536 0.4536 0.6082 0.6082 0.8159 0.8159 1.7929 1.7929 2.3399 2.3399 3.2858 3.2858 3.6976 3.6976 4.1581 4.1581 4.5760 4.5760 7.9188 7.9188 8.3635 8.3635 10.2666 10.2666 10.4053 10.4053 k =-0.2782 0.4793 0.5542 ( 3871 PWs) bands (ev): -9.1168 -9.1168 -8.8221 -8.8221 -2.9130 -2.9130 -2.1460 -2.1460 -1.7994 -1.7994 -1.5806 -1.5806 -0.4390 -0.4390 -0.2090 -0.2090 0.0217 0.0217 0.3255 0.3255 0.4541 0.4541 0.6074 0.6074 0.8116 0.8116 1.7918 1.7918 2.3187 2.3187 3.3106 3.3106 3.6961 3.6961 4.1594 4.1594 4.6155 4.6155 7.9401 7.9401 8.3074 8.3074 10.2377 10.2377 10.3711 10.3711 k =-0.2713 0.4673 0.5403 ( 3867 PWs) bands (ev): -9.1213 -9.1213 -8.8158 -8.8158 -2.9134 -2.9134 -2.1447 -2.1447 -1.7991 -1.7991 -1.5815 -1.5815 -0.4391 -0.4391 -0.2114 -0.2114 0.0187 0.0187 0.3265 0.3265 0.4549 0.4549 0.6075 0.6075 0.8075 0.8075 1.7923 1.7923 2.2966 2.2966 3.3334 3.3334 3.6929 3.6929 4.1587 4.1587 4.6512 4.6512 7.9499 7.9499 8.2649 8.2649 10.2111 10.2111 10.3434 10.3434 k =-0.2643 0.4553 0.5265 ( 3863 PWs) bands (ev): -9.1262 -9.1262 -8.8096 -8.8096 -2.9139 -2.9139 -2.1433 -2.1433 -1.7987 -1.7987 -1.5821 -1.5821 -0.4387 -0.4387 -0.2131 -0.2131 0.0161 0.0161 0.3281 0.3281 0.4562 0.4562 0.6086 0.6086 0.8036 0.8036 1.7944 1.7944 2.2736 2.2736 3.3539 3.3539 3.6879 3.6879 4.1561 4.1561 4.6825 4.6825 7.9473 7.9473 8.2365 8.2365 10.1878 10.1878 10.3228 10.3228 k =-0.2573 0.4433 0.5126 ( 3875 PWs) bands (ev): -9.1314 -9.1314 -8.8036 -8.8036 -2.9144 -2.9144 -2.1417 -2.1417 -1.7982 -1.7982 -1.5826 -1.5826 -0.4378 -0.4378 -0.2139 -0.2139 0.0139 0.0139 0.3304 0.3304 0.4581 0.4581 0.6106 0.6106 0.8000 0.8000 1.7979 1.7979 2.2499 2.2499 3.3720 3.3720 3.6811 3.6811 4.1515 4.1515 4.7088 4.7088 7.9349 7.9349 8.2198 8.2198 10.1683 10.1683 10.3103 10.3104 k =-0.2504 0.4313 0.4987 ( 3877 PWs) bands (ev): -9.1368 -9.1368 -8.7977 -8.7977 -2.9149 -2.9149 -2.1400 -2.1400 -1.7975 -1.7975 -1.5828 -1.5828 -0.4364 -0.4364 -0.2140 -0.2140 0.0122 0.0122 0.3334 0.3334 0.4604 0.4604 0.6135 0.6135 0.7966 0.7966 1.8028 1.8028 2.2255 2.2255 3.3877 3.3877 3.6727 3.6727 4.1449 4.1449 4.7295 4.7295 7.9173 7.9173 8.2103 8.2103 10.1531 10.1531 10.3067 10.3067 k =-0.2434 0.4194 0.4849 ( 3873 PWs) bands (ev): -9.1425 -9.1425 -8.7921 -8.7921 -2.9154 -2.9154 -2.1382 -2.1382 -1.7967 -1.7967 -1.5828 -1.5828 -0.4346 -0.4346 -0.2135 -0.2135 0.0111 0.0111 0.3371 0.3371 0.4632 0.4632 0.6173 0.6173 0.7934 0.7934 1.8090 1.8090 2.2004 2.2004 3.4009 3.4009 3.6625 3.6625 4.1365 4.1365 4.7441 4.7441 7.8992 7.8992 8.2036 8.2036 10.1422 10.1422 10.3123 10.3123 k =-0.2365 0.4074 0.4710 ( 3861 PWs) bands (ev): -9.1484 -9.1484 -8.7867 -8.7867 -2.9160 -2.9160 -2.1361 -2.1361 -1.7957 -1.7957 -1.5827 -1.5827 -0.4323 -0.4323 -0.2122 -0.2122 0.0107 0.0107 0.3415 0.3415 0.4667 0.4667 0.6221 0.6221 0.7905 0.7905 1.8166 1.8166 2.1747 2.1747 3.4115 3.4115 3.6507 3.6507 4.1262 4.1262 4.7523 4.7523 7.8838 7.8838 8.1972 8.1972 10.1356 10.1356 10.3274 10.3274 k =-0.2295 0.3954 0.4572 ( 3863 PWs) bands (ev): -9.1545 -9.1545 -8.7815 -8.7815 -2.9165 -2.9165 -2.1340 -2.1340 -1.7946 -1.7946 -1.5823 -1.5823 -0.4297 -0.4297 -0.2104 -0.2104 0.0110 0.0110 0.3465 0.3465 0.4706 0.4706 0.6280 0.6280 0.7879 0.7879 1.8254 1.8254 2.1486 2.1486 3.4195 3.4195 3.6373 3.6373 4.1141 4.1141 4.7537 4.7537 7.8724 7.8724 8.1903 8.1903 10.1335 10.1335 10.3519 10.3519 k =-0.2226 0.3834 0.4433 ( 3859 PWs) bands (ev): -9.1609 -9.1609 -8.7766 -8.7766 -2.9171 -2.9171 -2.1317 -2.1317 -1.7933 -1.7933 -1.5817 -1.5817 -0.4266 -0.4266 -0.2081 -0.2081 0.0120 0.0120 0.3521 0.3521 0.4751 0.4751 0.6350 0.6350 0.7856 0.7856 1.8355 1.8355 2.1220 2.1220 3.4249 3.4249 3.6224 3.6224 4.1001 4.1001 4.7480 4.7480 7.8651 7.8651 8.1834 8.1834 10.1357 10.1357 10.3852 10.3852 k =-0.2156 0.3714 0.4295 ( 3859 PWs) bands (ev): -9.1675 -9.1675 -8.7719 -8.7719 -2.9177 -2.9177 -2.1293 -2.1293 -1.7919 -1.7919 -1.5809 -1.5809 -0.4233 -0.4233 -0.2053 -0.2053 0.0138 0.0138 0.3582 0.3582 0.4801 0.4801 0.6432 0.6432 0.7836 0.7836 1.8469 1.8469 2.0951 2.0951 3.4277 3.4277 3.6060 3.6060 4.0843 4.0843 4.7353 4.7353 7.8609 7.8609 8.1784 8.1784 10.1424 10.1424 10.4266 10.4266 k =-0.2087 0.3595 0.4156 ( 3855 PWs) bands (ev): -9.1742 -9.1742 -8.7674 -8.7674 -2.9183 -2.9183 -2.1268 -2.1268 -1.7904 -1.7904 -1.5800 -1.5800 -0.4197 -0.4197 -0.2023 -0.2023 0.0164 0.0164 0.3649 0.3649 0.4857 0.4857 0.6527 0.6527 0.7821 0.7821 1.8594 1.8594 2.0680 2.0680 3.4279 3.4279 3.5882 3.5882 4.0668 4.0668 4.7157 4.7157 7.8573 7.8573 8.1782 8.1782 10.1535 10.1535 10.4752 10.4752 k =-0.2017 0.3475 0.4018 ( 3863 PWs) bands (ev): -9.1811 -9.1811 -8.7632 -8.7632 -2.9189 -2.9189 -2.1242 -2.1242 -1.7888 -1.7888 -1.5789 -1.5789 -0.4158 -0.4158 -0.1990 -0.1990 0.0197 0.0197 0.3720 0.3720 0.4917 0.4917 0.6635 0.6635 0.7812 0.7812 1.8730 1.8730 2.0408 2.0408 3.4257 3.4257 3.5692 3.5692 4.0475 4.0475 4.6893 4.6893 7.8515 7.8515 8.1861 8.1861 10.1691 10.1691 10.5299 10.5299 k =-0.1947 0.3355 0.3879 ( 3859 PWs) bands (ev): -9.1882 -9.1882 -8.7592 -8.7592 -2.9196 -2.9196 -2.1215 -2.1215 -1.7871 -1.7871 -1.5776 -1.5776 -0.4117 -0.4117 -0.1956 -0.1956 0.0239 0.0239 0.3795 0.3795 0.4981 0.4981 0.6755 0.6755 0.7811 0.7811 1.8878 1.8878 2.0136 2.0136 3.4210 3.4210 3.5491 3.5491 4.0265 4.0265 4.6564 4.6564 7.8407 7.8407 8.2054 8.2054 10.1889 10.1889 10.5896 10.5896 k =-0.1878 0.3235 0.3741 ( 3855 PWs) bands (ev): -9.1953 -9.1953 -8.7555 -8.7555 -2.9202 -2.9202 -2.1187 -2.1187 -1.7852 -1.7852 -1.5763 -1.5763 -0.4074 -0.4074 -0.1922 -0.1922 0.0288 0.0288 0.3873 0.3873 0.5050 0.5050 0.6885 0.6885 0.7823 0.7823 1.9033 1.9033 1.9868 1.9868 3.4141 3.4141 3.5279 3.5279 4.0038 4.0038 4.6175 4.6175 7.8235 7.8235 8.2375 8.2375 10.2128 10.2128 10.6531 10.6531 k =-0.1808 0.3115 0.3602 ( 3861 PWs) bands (ev): -9.2025 -9.2025 -8.7521 -8.7521 -2.9209 -2.9209 -2.1158 -2.1158 -1.7833 -1.7833 -1.5748 -1.5748 -0.4030 -0.4030 -0.1887 -0.1887 0.0344 0.0344 0.3952 0.3952 0.5123 0.5123 0.7019 0.7019 0.7857 0.7857 1.9184 1.9184 1.9618 1.9618 3.4050 3.4050 3.5058 3.5058 3.9795 3.9795 4.5730 4.5730 7.8001 7.8001 8.2825 8.2825 10.2408 10.2408 10.7193 10.7193 k =-0.1739 0.2995 0.3464 ( 3857 PWs) bands (ev): -9.2097 -9.2097 -8.7489 -8.7489 -2.9215 -2.9215 -2.1129 -2.1129 -1.7813 -1.7813 -1.5731 -1.5731 -0.3985 -0.3985 -0.1854 -0.1854 0.0405 0.0405 0.4032 0.4032 0.5199 0.5199 0.7144 0.7144 0.7925 0.7925 1.9208 1.9208 1.9509 1.9509 3.3939 3.3939 3.4829 3.4829 3.9535 3.9535 4.5234 4.5234 7.7717 7.7717 8.3390 8.3390 10.2724 10.2724 10.7870 10.7870 k =-0.1669 0.2876 0.3325 ( 3851 PWs) bands (ev): -9.2170 -9.2170 -8.7459 -8.7459 -2.9221 -2.9221 -2.1099 -2.1099 -1.7793 -1.7793 -1.5714 -1.5714 -0.3939 -0.3939 -0.1822 -0.1822 0.0472 0.0472 0.4112 0.4112 0.5280 0.5280 0.7245 0.7245 0.8045 0.8045 1.8994 1.8994 1.9652 1.9652 3.3810 3.3810 3.4594 3.4594 3.9260 3.9260 4.4693 4.4693 7.7395 7.7395 8.4058 8.4058 10.3076 10.3076 10.8551 10.8551 k =-0.1600 0.2756 0.3186 ( 3851 PWs) bands (ev): -9.2243 -9.2243 -8.7432 -8.7432 -2.9228 -2.9228 -2.1070 -2.1070 -1.7772 -1.7772 -1.5697 -1.5697 -0.3892 -0.3892 -0.1792 -0.1792 0.0542 0.0542 0.4191 0.4191 0.5364 0.5364 0.7314 0.7314 0.8225 0.8225 1.8738 1.8738 1.9852 1.9852 3.3663 3.3663 3.4354 3.4354 3.8969 3.8969 4.4111 4.4111 7.7048 7.7048 8.4815 8.4815 10.3458 10.3458 10.9225 10.9225 k =-0.1530 0.2636 0.3048 ( 3855 PWs) bands (ev): -9.2315 -9.2315 -8.7407 -8.7407 -2.9234 -2.9234 -2.1040 -2.1040 -1.7750 -1.7750 -1.5679 -1.5679 -0.3844 -0.3844 -0.1764 -0.1764 0.0615 0.0615 0.4267 0.4267 0.5452 0.5452 0.7355 0.7355 0.8463 0.8463 1.8478 1.8478 2.0074 2.0074 3.3502 3.3502 3.4109 3.4109 3.8664 3.8664 4.3494 4.3494 7.6685 7.6685 8.5647 8.5647 10.3868 10.3868 10.9882 10.9882 k =-0.1461 0.2516 0.2909 ( 3867 PWs) bands (ev): -9.2386 -9.2386 -8.7385 -8.7385 -2.9241 -2.9241 -2.1010 -2.1010 -1.7729 -1.7729 -1.5661 -1.5661 -0.3797 -0.3797 -0.1737 -0.1737 0.0690 0.0690 0.4341 0.4341 0.5544 0.5544 0.7376 0.7376 0.8749 0.8749 1.8221 1.8221 2.0310 2.0310 3.3328 3.3328 3.3862 3.3862 3.8343 3.8343 4.2847 4.2847 7.6314 7.6314 8.6545 8.6545 10.4301 10.4301 11.0513 11.0513 k =-0.1391 0.2396 0.2771 ( 3859 PWs) bands (ev): -9.2457 -9.2457 -8.7364 -8.7364 -2.9247 -2.9247 -2.0980 -2.0980 -1.7707 -1.7707 -1.5642 -1.5642 -0.3750 -0.3750 -0.1713 -0.1713 0.0765 0.0765 0.4412 0.4412 0.5640 0.5640 0.7386 0.7386 0.9075 0.9075 1.7968 1.7968 2.0561 2.0561 3.3144 3.3144 3.3614 3.3614 3.8009 3.8009 4.2174 4.2174 7.5940 7.5940 8.7500 8.7500 10.4753 10.4753 11.1112 11.1112 k =-0.1321 0.2277 0.2632 ( 3859 PWs) bands (ev): -9.2526 -9.2526 -8.7345 -8.7345 -2.9253 -2.9253 -2.0950 -2.0950 -1.7685 -1.7685 -1.5624 -1.5624 -0.3703 -0.3703 -0.1690 -0.1690 0.0841 0.0841 0.4479 0.4479 0.5738 0.5738 0.7389 0.7389 0.9436 0.9436 1.7720 1.7720 2.0825 2.0825 3.2951 3.2951 3.3364 3.3364 3.7661 3.7661 4.1479 4.1479 7.5568 7.5568 8.8503 8.8503 10.5217 10.5217 11.1674 11.1674 k =-0.1252 0.2157 0.2494 ( 3859 PWs) bands (ev): -9.2594 -9.2594 -8.7329 -8.7329 -2.9259 -2.9259 -2.0921 -2.0921 -1.7664 -1.7664 -1.5605 -1.5605 -0.3656 -0.3656 -0.1670 -0.1670 0.0915 0.0915 0.4543 0.4543 0.5838 0.5838 0.7389 0.7389 0.9827 0.9827 1.7480 1.7480 2.1102 2.1102 3.2753 3.2753 3.3116 3.3116 3.7301 3.7301 4.0766 4.0766 7.5203 7.5203 8.9548 8.9548 10.5689 10.5689 11.2199 11.2199 k =-0.1182 0.2037 0.2355 ( 3855 PWs) bands (ev): -9.2660 -9.2660 -8.7314 -8.7314 -2.9265 -2.9265 -2.0893 -2.0893 -1.7642 -1.7642 -1.5587 -1.5587 -0.3610 -0.3610 -0.1651 -0.1651 0.0988 0.0988 0.4603 0.4603 0.5939 0.5939 0.7387 0.7387 1.0246 1.0246 1.7247 1.7247 2.1393 2.1393 3.2550 3.2550 3.2869 3.2869 3.6928 3.6928 4.0041 4.0041 7.4846 7.4846 9.0628 9.0628 10.6160 10.6160 11.2690 11.2690 k =-0.1113 0.1917 0.2217 ( 3851 PWs) bands (ev): -9.2724 -9.2724 -8.7301 -8.7301 -2.9270 -2.9270 -2.0865 -2.0865 -1.7621 -1.7621 -1.5570 -1.5570 -0.3566 -0.3566 -0.1634 -0.1634 0.1059 0.1059 0.4660 0.4660 0.6040 0.6040 0.7384 0.7384 1.0690 1.0690 1.7022 1.7022 2.1697 2.1697 3.2347 3.2347 3.2625 3.2625 3.6545 3.6545 3.9305 3.9305 7.4500 7.4500 9.1735 9.1735 10.6624 10.6624 11.3150 11.3150 k =-0.1043 0.1797 0.2078 ( 3851 PWs) bands (ev): -9.2785 -9.2785 -8.7289 -8.7289 -2.9275 -2.9275 -2.0838 -2.0838 -1.7601 -1.7601 -1.5553 -1.5553 -0.3522 -0.3522 -0.1619 -0.1619 0.1128 0.1128 0.4714 0.4714 0.6140 0.6140 0.7382 0.7382 1.1156 1.1156 1.6807 1.6807 2.2014 2.2014 3.2144 3.2144 3.2384 3.2384 3.6150 3.6150 3.8565 3.8565 7.4168 7.4168 9.2864 9.2864 10.7072 10.7072 11.3586 11.3586 k =-0.0974 0.1677 0.1940 ( 3851 PWs) bands (ev): -9.2844 -9.2844 -8.7279 -8.7279 -2.9280 -2.9280 -2.0812 -2.0812 -1.7581 -1.7581 -1.5537 -1.5537 -0.3481 -0.3481 -0.1605 -0.1605 0.1193 0.1193 0.4765 0.4765 0.6237 0.6237 0.7382 0.7382 1.1640 1.1640 1.6602 1.6602 2.2343 2.2343 3.1945 3.1945 3.2147 3.2147 3.5747 3.5747 3.7823 3.7823 7.3851 7.3851 9.4008 9.4008 10.7496 10.7496 11.4005 11.4005 k =-0.0904 0.1558 0.1801 ( 3845 PWs) bands (ev): -9.2900 -9.2900 -8.7270 -8.7270 -2.9285 -2.9285 -2.0787 -2.0787 -1.7562 -1.7562 -1.5521 -1.5521 -0.3440 -0.3440 -0.1593 -0.1593 0.1256 0.1256 0.4814 0.4814 0.6329 0.6329 0.7383 0.7383 1.2140 1.2140 1.6408 1.6408 2.2684 2.2684 3.1751 3.1751 3.1916 3.1916 3.5336 3.5336 3.7084 3.7084 7.3551 7.3551 9.5160 9.5160 10.7887 10.7887 11.4414 11.4414 k =-0.0835 0.1438 0.1662 ( 3841 PWs) bands (ev): -9.2953 -9.2953 -8.7262 -8.7262 -2.9290 -2.9290 -2.0764 -2.0764 -1.7544 -1.7544 -1.5507 -1.5507 -0.3402 -0.3402 -0.1582 -0.1582 0.1314 0.1314 0.4859 0.4859 0.6416 0.6416 0.7386 0.7386 1.2651 1.2651 1.6227 1.6227 2.3036 2.3036 3.1563 3.1563 3.1691 3.1691 3.4919 3.4919 3.6353 3.6353 7.3268 7.3268 9.6313 9.6313 10.8237 10.8237 11.4821 11.4821 k =-0.0765 0.1318 0.1524 ( 3833 PWs) bands (ev): -9.3002 -9.3002 -8.7256 -8.7256 -2.9294 -2.9294 -2.0742 -2.0742 -1.7527 -1.7527 -1.5493 -1.5493 -0.3366 -0.3366 -0.1572 -0.1572 0.1369 0.1369 0.4902 0.4902 0.6495 0.6495 0.7393 0.7393 1.3168 1.3168 1.6058 1.6058 2.3397 2.3397 3.1382 3.1382 3.1473 3.1473 3.4497 3.4497 3.5634 3.5634 7.3005 7.3005 9.7460 9.7460 10.8537 10.8537 11.5229 11.5229 k =-0.0696 0.1198 0.1385 ( 3839 PWs) bands (ev): -9.3048 -9.3048 -8.7250 -8.7250 -2.9298 -2.9298 -2.0722 -2.0722 -1.7511 -1.7511 -1.5481 -1.5481 -0.3332 -0.3332 -0.1563 -0.1563 0.1420 0.1420 0.4943 0.4943 0.6566 0.6566 0.7404 0.7404 1.3687 1.3687 1.5904 1.5904 2.3768 2.3768 3.1206 3.1206 3.1266 3.1266 3.4072 3.4072 3.4936 3.4936 7.2761 7.2761 9.8594 9.8594 10.8782 10.8782 11.5643 11.5643 k =-0.0626 0.1078 0.1247 ( 3839 PWs) bands (ev): -9.3091 -9.3091 -8.7245 -8.7245 -2.9301 -2.9301 -2.0703 -2.0703 -1.7497 -1.7497 -1.5469 -1.5469 -0.3301 -0.3301 -0.1556 -0.1556 0.1467 0.1467 0.4981 0.4981 0.6627 0.6627 0.7418 0.7418 1.4198 1.4198 1.5768 1.5768 2.4145 2.4145 3.1021 3.1021 3.1084 3.1084 3.3648 3.3648 3.4264 3.4264 7.2538 7.2538 9.9706 9.9706 10.8966 10.8966 11.6063 11.6063 k =-0.0556 0.0959 0.1108 ( 3837 PWs) bands (ev): -9.3129 -9.3129 -8.7242 -8.7242 -2.9305 -2.9305 -2.0686 -2.0686 -1.7483 -1.7483 -1.5459 -1.5459 -0.3273 -0.3273 -0.1550 -0.1550 0.1510 0.1510 0.5016 0.5016 0.6679 0.6679 0.7436 0.7436 1.4687 1.4687 1.5659 1.5659 2.4526 2.4526 3.0823 3.0823 3.0931 3.0931 3.3226 3.3226 3.3631 3.3631 7.2337 7.2337 10.0789 10.0789 10.9085 10.9085 11.6486 11.6486 k =-0.0487 0.0839 0.0970 ( 3835 PWs) bands (ev): -9.3163 -9.3163 -8.7238 -8.7238 -2.9308 -2.9308 -2.0670 -2.0670 -1.7471 -1.7471 -1.5450 -1.5450 -0.3247 -0.3247 -0.1544 -0.1544 0.1547 0.1547 0.5047 0.5047 0.6720 0.6720 0.7457 0.7457 1.5101 1.5101 1.5622 1.5622 2.4908 2.4908 3.0624 3.0624 3.0794 3.0794 3.2803 3.2803 3.3055 3.3055 7.2159 7.2159 10.1832 10.1832 10.9137 10.9137 11.6906 11.6906 k =-0.0417 0.0719 0.0831 ( 3831 PWs) bands (ev): -9.3193 -9.3193 -8.7236 -8.7236 -2.9310 -2.9310 -2.0657 -2.0657 -1.7461 -1.7461 -1.5442 -1.5442 -0.3225 -0.3225 -0.1539 -0.1539 0.1581 0.1581 0.5076 0.5076 0.6753 0.6753 0.7479 0.7479 1.5260 1.5260 1.5827 1.5827 2.5287 2.5287 3.0424 3.0424 3.0667 3.0667 3.2364 3.2364 3.2570 3.2570 7.2003 7.2003 10.2828 10.2828 10.9119 10.9119 11.7316 11.7316 k =-0.0348 0.0599 0.0693 ( 3831 PWs) bands (ev): -9.3218 -9.3218 -8.7234 -8.7234 -2.9312 -2.9312 -2.0646 -2.0646 -1.7451 -1.7451 -1.5435 -1.5435 -0.3205 -0.3205 -0.1536 -0.1536 0.1609 0.1609 0.5101 0.5101 0.6778 0.6778 0.7501 0.7501 1.5232 1.5232 1.6197 1.6197 2.5655 2.5655 3.0225 3.0225 3.0546 3.0546 3.1924 3.1924 3.2186 3.2186 7.1870 7.1870 10.3767 10.3767 10.9031 10.9031 11.7704 11.7704 k =-0.0278 0.0479 0.0554 ( 3841 PWs) bands (ev): -9.3239 -9.3239 -8.7232 -8.7232 -2.9314 -2.9314 -2.0636 -2.0636 -1.7444 -1.7444 -1.5430 -1.5430 -0.3189 -0.3189 -0.1532 -0.1532 0.1632 0.1632 0.5121 0.5121 0.6797 0.6797 0.7521 0.7521 1.5178 1.5178 1.6559 1.6559 2.6003 2.6003 3.0034 3.0034 3.0423 3.0423 3.1538 3.1538 3.1874 3.1874 7.1761 7.1761 10.4641 10.4641 10.8870 10.8870 11.8055 11.8055 k =-0.0209 0.0359 0.0416 ( 3845 PWs) bands (ev): -9.3256 -9.3256 -8.7231 -8.7231 -2.9316 -2.9316 -2.0629 -2.0629 -1.7438 -1.7438 -1.5425 -1.5425 -0.3177 -0.3177 -0.1530 -0.1530 0.1650 0.1650 0.5138 0.5138 0.6810 0.6810 0.7539 0.7539 1.5130 1.5130 1.6866 1.6866 2.6315 2.6315 2.9862 2.9862 3.0289 3.0289 3.1238 3.1238 3.1630 3.1630 7.1676 7.1676 10.5442 10.5442 10.8636 10.8636 11.8354 11.8354 k =-0.0139 0.0240 0.0277 ( 3853 PWs) bands (ev): -9.3267 -9.3267 -8.7230 -8.7230 -2.9317 -2.9317 -2.0623 -2.0623 -1.7434 -1.7434 -1.5422 -1.5422 -0.3168 -0.3168 -0.1529 -0.1529 0.1663 0.1663 0.5150 0.5150 0.6818 0.6818 0.7552 0.7552 1.5093 1.5093 1.7101 1.7101 2.6571 2.6571 2.9727 2.9727 3.0145 3.0145 3.1037 3.1037 3.1454 3.1454 7.1615 7.1615 10.6160 10.6160 10.8330 10.8330 11.8583 11.8583 k =-0.0070 0.0120 0.0139 ( 3863 PWs) bands (ev): -9.3275 -9.3275 -8.7229 -8.7229 -2.9317 -2.9317 -2.0620 -2.0620 -1.7431 -1.7431 -1.5420 -1.5420 -0.3163 -0.3163 -0.1528 -0.1528 0.1671 0.1671 0.5157 0.5157 0.6823 0.6823 0.7560 0.7560 1.5071 1.5071 1.7248 1.7248 2.6743 2.6743 2.9646 2.9646 3.0022 3.0022 3.0929 3.0929 3.1350 3.1350 7.1578 7.1578 10.6775 10.6775 10.7964 10.7964 11.8729 11.8729 k = 0.0000 0.0000 0.0000 ( 3879 PWs) bands (ev): -9.3277 -9.3277 -8.7229 -8.7229 -2.9317 -2.9317 -2.0619 -2.0619 -1.7431 -1.7431 -1.5420 -1.5420 -0.3161 -0.3161 -0.1527 -0.1527 0.1674 0.1674 0.5160 0.5160 0.6824 0.6824 0.7563 0.7563 1.5063 1.5063 1.7298 1.7298 2.6804 2.6804 2.9621 2.9621 2.9972 2.9972 3.0895 3.0895 3.1315 3.1315 7.1566 7.1566 10.7131 10.7131 10.7692 10.7692 11.8778 11.8778 k = 0.0000 0.0000 0.0000 ( 3879 PWs) bands (ev): -9.3277 -9.3277 -8.7229 -8.7229 -2.9317 -2.9317 -2.0619 -2.0619 -1.7431 -1.7431 -1.5420 -1.5420 -0.3161 -0.3161 -0.1527 -0.1527 0.1674 0.1674 0.5160 0.5160 0.6824 0.6824 0.7563 0.7563 1.5063 1.5063 1.7298 1.7298 2.6804 2.6804 2.9621 2.9621 2.9972 2.9972 3.0895 3.0895 3.1315 3.1315 7.1566 7.1566 10.7131 10.7131 10.7692 10.7692 11.8778 11.8778 k = 0.0172 0.0100-0.0000 ( 3863 PWs) bands (ev): -9.3272 -9.3272 -8.7235 -8.7235 -2.9312 -2.9312 -2.0622 -2.0622 -1.7432 -1.7432 -1.5419 -1.5419 -0.3162 -0.3162 -0.1522 -0.1522 0.1674 0.1674 0.5159 0.5159 0.6831 0.6831 0.7505 0.7505 1.5069 1.5069 1.7283 1.7283 2.6904 2.6904 2.9498 2.9498 3.0095 3.0095 3.0811 3.0811 3.1393 3.1393 7.1484 7.1484 10.7167 10.7167 10.7732 10.7732 11.8799 11.8799 k = 0.0345 0.0200-0.0000 ( 3863 PWs) bands (ev): -9.3258 -9.3258 -8.7250 -8.7250 -2.9297 -2.9297 -2.0630 -2.0630 -1.7435 -1.7435 -1.5418 -1.5418 -0.3166 -0.3166 -0.1506 -0.1506 0.1674 0.1674 0.5159 0.5159 0.6850 0.6850 0.7333 0.7333 1.5083 1.5083 1.7247 1.7247 2.7196 2.7196 2.9286 2.9286 3.0312 3.0312 3.0640 3.0640 3.1548 3.1548 7.1242 7.1242 10.7266 10.7266 10.7858 10.7858 11.8862 11.8862 k = 0.0517 0.0300-0.0000 ( 3863 PWs) bands (ev): -9.3235 -9.3235 -8.7276 -8.7276 -2.9272 -2.9272 -2.0643 -2.0643 -1.7441 -1.7441 -1.5417 -1.5417 -0.3172 -0.3172 -0.1479 -0.1479 0.1673 0.1673 0.5159 0.5159 0.6881 0.6881 0.7062 0.7062 1.5094 1.5094 1.7207 1.7207 2.7648 2.7648 2.9067 2.9067 3.0440 3.0440 3.0550 3.0550 3.1720 3.1720 7.0849 7.0849 10.7406 10.7406 10.8082 10.8082 11.8966 11.8966 k = 0.0690 0.0400-0.0000 ( 3859 PWs) bands (ev): -9.3202 -9.3202 -8.7312 -8.7312 -2.9238 -2.9238 -2.0661 -2.0661 -1.7448 -1.7448 -1.5415 -1.5415 -0.3180 -0.3180 -0.1442 -0.1442 0.1673 0.1673 0.5159 0.5159 0.6710 0.6710 0.6925 0.6925 1.5085 1.5085 1.7186 1.7186 2.8175 2.8175 2.8903 2.8903 3.0226 3.0226 3.0806 3.0806 3.1895 3.1895 7.0323 7.0323 10.7569 10.7569 10.8402 10.8402 11.9111 11.9111 k = 0.0862 0.0500-0.0000 ( 3859 PWs) bands (ev): -9.3161 -9.3161 -8.7358 -8.7358 -2.9197 -2.9197 -2.0684 -2.0684 -1.7458 -1.7458 -1.5412 -1.5412 -0.3190 -0.3190 -0.1395 -0.1395 0.1672 0.1672 0.5158 0.5158 0.6298 0.6298 0.6980 0.6980 1.5042 1.5042 1.7204 1.7204 2.8370 2.8370 2.9158 2.9158 3.0003 3.0003 3.1093 3.1093 3.2069 3.2069 6.9681 6.9681 10.7750 10.7750 10.8801 10.8801 11.9294 11.9294 k = 0.1034 0.0601-0.0000 ( 3859 PWs) bands (ev): -9.3111 -9.3111 -8.7413 -8.7413 -2.9149 -2.9149 -2.0712 -2.0712 -1.7469 -1.7469 -1.5409 -1.5409 -0.3203 -0.3203 -0.1340 -0.1340 0.1672 0.1672 0.5158 0.5158 0.5847 0.5847 0.7046 0.7046 1.4959 1.4959 1.7272 1.7272 2.8188 2.8188 2.9772 2.9772 2.9808 2.9808 3.1449 3.1449 3.2240 3.2240 6.8947 6.8947 10.7952 10.7952 10.9253 10.9253 11.9513 11.9513 k = 0.1207 0.0701-0.0000 ( 3850 PWs) bands (ev): -9.3052 -9.3052 -8.7477 -8.7477 -2.9098 -2.9098 -2.0744 -2.0744 -1.7483 -1.7483 -1.5405 -1.5405 -0.3217 -0.3217 -0.1277 -0.1277 0.1671 0.1671 0.5158 0.5158 0.5377 0.5377 0.7123 0.7123 1.4836 1.4836 1.7393 1.7393 2.7947 2.7947 2.9534 2.9534 3.0433 3.0433 3.1949 3.1949 3.2409 3.2409 6.8146 6.8146 10.8174 10.8174 10.9729 10.9729 11.9767 11.9767 k = 0.1379 0.0801-0.0000 ( 3850 PWs) bands (ev): -9.2985 -9.2985 -8.7550 -8.7550 -2.9044 -2.9044 -2.0780 -2.0780 -1.7497 -1.7497 -1.5401 -1.5401 -0.3233 -0.3233 -0.1208 -0.1208 0.1670 0.1670 0.4905 0.4905 0.5158 0.5158 0.7210 0.7210 1.4681 1.4681 1.7561 1.7561 2.7692 2.7692 2.9291 2.9291 3.0905 3.0905 3.2575 3.2575 3.2649 3.2649 6.7303 6.7303 10.8415 10.8415 11.0204 11.0204 12.0053 12.0053 k = 0.1552 0.0901-0.0000 ( 3850 PWs) bands (ev): -9.2910 -9.2910 -8.7631 -8.7631 -2.8991 -2.8991 -2.0819 -2.0819 -1.7514 -1.7514 -1.5396 -1.5396 -0.3250 -0.3250 -0.1135 -0.1135 0.1669 0.1669 0.4448 0.4448 0.5158 0.5158 0.7307 0.7307 1.4501 1.4501 1.7769 1.7769 2.7432 2.7432 2.9043 2.9043 3.1241 3.1241 3.2737 3.2737 3.3501 3.3501 6.6447 6.6447 10.8673 10.8673 11.0652 11.0652 12.0367 12.0367 k = 0.1724 0.1001-0.0000 ( 3850 PWs) bands (ev): -9.2828 -9.2828 -8.7720 -8.7720 -2.8939 -2.8939 -2.0862 -2.0862 -1.7531 -1.7531 -1.5392 -1.5392 -0.3268 -0.3268 -0.1060 -0.1060 0.1668 0.1668 0.4018 0.4018 0.5158 0.5158 0.7411 0.7411 1.4303 1.4303 1.8010 1.8010 2.7169 2.7169 2.8790 2.8790 3.1502 3.1502 3.2896 3.2896 3.4412 3.4412 6.5603 6.5603 10.8942 10.8942 11.1055 11.1055 12.0706 12.0706 k = 0.1897 0.1101-0.0000 ( 3842 PWs) bands (ev): -9.2739 -9.2739 -8.7815 -8.7815 -2.8891 -2.8891 -2.0906 -2.0906 -1.7549 -1.7549 -1.5387 -1.5387 -0.3287 -0.3287 -0.0985 -0.0985 0.1666 0.1666 0.3626 0.3626 0.5159 0.5159 0.7523 0.7523 1.4092 1.4092 1.8279 1.8279 2.6906 2.6906 2.8535 2.8535 3.1723 3.1723 3.3052 3.3052 3.5321 3.5321 6.4803 6.4803 10.9215 10.9215 11.1393 11.1393 12.1065 12.1065 k = 0.2069 0.1201-0.0000 ( 3850 PWs) bands (ev): -9.2643 -9.2643 -8.7917 -8.7917 -2.8850 -2.8850 -2.0953 -2.0953 -1.7568 -1.7568 -1.5382 -1.5382 -0.3307 -0.3307 -0.0914 -0.0914 0.1664 0.1664 0.3282 0.3282 0.5159 0.5159 0.7642 0.7642 1.3872 1.3872 1.8575 1.8575 2.6644 2.6644 2.8278 2.8278 3.1920 3.1920 3.3203 3.3203 3.6180 3.6180 6.4077 6.4077 10.9484 10.9484 11.1658 11.1658 12.1440 12.1440 k = 0.2241 0.1301-0.0000 ( 3854 PWs) bands (ev): -9.2541 -9.2541 -8.8024 -8.8024 -2.8816 -2.8816 -2.1001 -2.1001 -1.7588 -1.7588 -1.5377 -1.5377 -0.3327 -0.3327 -0.0850 -0.0850 0.1663 0.1663 0.2993 0.2993 0.5160 0.5160 0.7765 0.7765 1.3645 1.3645 1.8894 1.8894 2.6385 2.6385 2.8020 2.8020 3.2102 3.2102 3.3350 3.3350 3.6954 3.6954 6.3455 6.3455 10.9733 10.9733 11.1844 11.1844 12.1825 12.1825 k = 0.2414 0.1401-0.0000 ( 3854 PWs) bands (ev): -9.2434 -9.2434 -8.8137 -8.8137 -2.8791 -2.8791 -2.1049 -2.1049 -1.7607 -1.7607 -1.5372 -1.5372 -0.3347 -0.3347 -0.0797 -0.0797 0.1661 0.1661 0.2766 0.2766 0.5161 0.5161 0.7892 0.7892 1.3412 1.3412 1.9237 1.9237 2.6131 2.6131 2.7764 2.7764 3.2270 3.2270 3.3493 3.3493 3.7609 3.7609 6.2969 6.2969 10.9939 10.9939 11.1963 11.1963 12.2214 12.2214 k = 0.2586 0.1501-0.0000 ( 3854 PWs) bands (ev): -9.2321 -9.2321 -8.8254 -8.8254 -2.8775 -2.8775 -2.1096 -2.1096 -1.7627 -1.7627 -1.5367 -1.5367 -0.3367 -0.3367 -0.0756 -0.0756 0.1659 0.1659 0.2602 0.2602 0.5163 0.5163 0.8023 0.8023 1.3175 1.3175 1.9601 1.9601 2.5882 2.5882 2.7510 2.7510 3.2426 3.2426 3.3630 3.3630 3.8116 3.8116 6.2644 6.2644 11.0068 11.0068 11.2039 11.2039 12.2600 12.2600 k = 0.2759 0.1601-0.0000 ( 3854 PWs) bands (ev): -9.2204 -9.2204 -8.8375 -8.8375 -2.8769 -2.8769 -2.1142 -2.1142 -1.7646 -1.7646 -1.5363 -1.5363 -0.3386 -0.3386 -0.0728 -0.0728 0.1657 0.1657 0.2502 0.2502 0.5164 0.5164 0.8154 0.8154 1.2935 1.2935 1.9986 1.9986 2.5641 2.5641 2.7261 2.7261 3.2571 3.2571 3.3761 3.3761 3.8452 3.8452 6.2501 6.2501 11.0074 11.0074 11.2113 11.2113 12.2935 12.2935 k = 0.2931 0.1701-0.0000 ( 3854 PWs) bands (ev): -9.2083 -9.2083 -8.8500 -8.8500 -2.8773 -2.8773 -2.1187 -2.1187 -1.7665 -1.7665 -1.5358 -1.5358 -0.3405 -0.3405 -0.0713 -0.0713 0.1654 0.1654 0.2463 0.2463 0.5166 0.5166 0.8285 0.8285 1.2694 1.2694 2.0391 2.0391 2.5410 2.5410 2.7019 2.7019 3.2705 3.2705 3.3887 3.3887 3.8608 3.8608 6.2548 6.2548 10.9923 10.9923 11.2223 11.2223 12.2767 12.2767 k = 0.3103 0.1802-0.0000 ( 3854 PWs) bands (ev): -9.1959 -9.1959 -8.8627 -8.8627 -2.8787 -2.8787 -2.1229 -2.1229 -1.7684 -1.7684 -1.5354 -1.5354 -0.3423 -0.3423 -0.0707 -0.0707 0.1652 0.1652 0.2477 0.2477 0.5167 0.5167 0.8415 0.8415 1.2453 1.2453 2.0816 2.0816 2.5190 2.5190 2.6785 2.6785 3.2828 3.2828 3.4005 3.4005 3.8586 3.8586 6.2779 6.2779 10.9609 10.9609 11.2379 11.2379 12.2520 12.2521 k = 0.3276 0.1902-0.0000 ( 3886 PWs) bands (ev): -9.1832 -9.1832 -8.8756 -8.8756 -2.8809 -2.8809 -2.1268 -2.1268 -1.7701 -1.7701 -1.5350 -1.5350 -0.3440 -0.3440 -0.0706 -0.0706 0.1650 0.1650 0.2535 0.2535 0.5169 0.5169 0.8541 0.8541 1.2213 1.2213 2.1258 2.1258 2.4983 2.4983 2.6561 2.6561 3.2938 3.2938 3.4116 3.4116 3.8400 3.8400 6.3176 6.3176 10.9157 10.9157 11.2566 11.2566 12.2291 12.2291 k = 0.3448 0.2002-0.0000 ( 3882 PWs) bands (ev): -9.1704 -9.1704 -8.8886 -8.8886 -2.8837 -2.8837 -2.1304 -2.1304 -1.7718 -1.7718 -1.5346 -1.5346 -0.3456 -0.3456 -0.0708 -0.0708 0.1648 0.1648 0.2629 0.2629 0.5171 0.5171 0.8662 0.8662 1.1979 1.1979 2.1714 2.1714 2.4793 2.4793 2.6350 2.6350 3.3035 3.3035 3.4218 3.4218 3.8075 3.8075 6.3708 6.3708 10.8602 10.8602 11.2766 11.2766 12.2082 12.2082 k = 0.3621 0.2102-0.0000 ( 3882 PWs) bands (ev): -9.1575 -9.1575 -8.9016 -8.9016 -2.8870 -2.8870 -2.1336 -2.1336 -1.7733 -1.7733 -1.5343 -1.5343 -0.3471 -0.3471 -0.0710 -0.0710 0.1646 0.1646 0.2749 0.2749 0.5172 0.5172 0.8777 0.8777 1.1751 1.1751 2.2179 2.2179 2.4622 2.4622 2.6154 2.6154 3.3116 3.3116 3.4312 3.4312 3.7644 3.7644 6.4339 6.4339 10.7978 10.7978 11.2964 11.2964 12.1895 12.1895 k = 0.3793 0.2202-0.0000 ( 3870 PWs) bands (ev): -9.1446 -9.1446 -8.9146 -8.9146 -2.8906 -2.8906 -2.1365 -2.1365 -1.7747 -1.7747 -1.5340 -1.5340 -0.3484 -0.3484 -0.0710 -0.0710 0.1644 0.1644 0.2884 0.2884 0.5174 0.5174 0.8883 0.8883 1.1533 1.1533 2.2643 2.2643 2.4475 2.4475 2.5975 2.5975 3.3179 3.3179 3.4397 3.4397 3.7143 3.7143 6.5028 6.5028 10.7317 10.7317 11.3151 11.3151 12.1730 12.1730 k = 0.3966 0.2302-0.0000 ( 3874 PWs) bands (ev): -9.1319 -9.1319 -8.9273 -8.9273 -2.8942 -2.8942 -2.1390 -2.1390 -1.7759 -1.7759 -1.5337 -1.5337 -0.3496 -0.3496 -0.0707 -0.0707 0.1643 0.1643 0.3026 0.3026 0.5175 0.5175 0.8979 0.8979 1.1330 1.1330 2.3090 2.3090 2.4362 2.4362 2.5815 2.5815 3.3220 3.3220 3.4471 3.4471 3.6608 3.6608 6.5734 6.5734 10.6651 10.6651 11.3320 11.3320 12.1587 12.1587 k = 0.4138 0.2402-0.0000 ( 3858 PWs) bands (ev): -9.1195 -9.1195 -8.9397 -8.9397 -2.8977 -2.8977 -2.1411 -2.1411 -1.7769 -1.7769 -1.5335 -1.5335 -0.3506 -0.3506 -0.0702 -0.0702 0.1641 0.1641 0.3166 0.3166 0.5176 0.5176 0.9063 0.9063 1.1145 1.1145 2.3478 2.3478 2.4316 2.4316 2.5676 2.5676 3.3233 3.3233 3.4535 3.4535 3.6080 3.6080 6.6417 6.6417 10.6014 10.6014 11.3467 11.3467 12.1465 12.1465 k = 0.4310 0.2502-0.0000 ( 3850 PWs) bands (ev): -9.1079 -9.1079 -8.9514 -8.9514 -2.9009 -2.9009 -2.1428 -2.1428 -1.7778 -1.7778 -1.5333 -1.5333 -0.3514 -0.3514 -0.0697 -0.0697 0.1640 0.1640 0.3295 0.3295 0.5177 0.5177 0.9134 0.9134 1.0983 1.0983 2.3717 2.3717 2.4410 2.4410 2.5559 2.5559 3.3213 3.3213 3.4588 3.4588 3.5600 3.5600 6.7040 6.7040 10.5436 10.5436 11.3589 11.3589 12.1366 12.1366 k = 0.4483 0.2602-0.0000 ( 3854 PWs) bands (ev): -9.0973 -9.0973 -8.9619 -8.9619 -2.9036 -2.9036 -2.1441 -2.1441 -1.7785 -1.7785 -1.5331 -1.5331 -0.3520 -0.3520 -0.0691 -0.0691 0.1639 0.1639 0.3406 0.3406 0.5178 0.5178 0.9191 0.9191 1.0850 1.0850 2.3778 2.3778 2.4654 2.4654 2.5467 2.5467 3.3155 3.3155 3.4630 3.4630 3.5207 3.5207 6.7565 6.7565 10.4949 10.4949 11.3686 11.3686 12.1288 12.1288 k = 0.4655 0.2702-0.0000 ( 3858 PWs) bands (ev): -9.0886 -9.0886 -8.9707 -8.9707 -2.9056 -2.9056 -2.1451 -2.1451 -1.7790 -1.7790 -1.5330 -1.5330 -0.3525 -0.3525 -0.0686 -0.0686 0.1638 0.1638 0.3490 0.3490 0.5179 0.5179 0.9232 0.9232 1.0751 1.0751 2.3770 2.3770 2.4912 2.4912 2.5400 2.5400 3.3071 3.3071 3.4660 3.4660 3.4929 3.4929 6.7965 6.7965 10.4578 10.4578 11.3755 11.3755 12.1233 12.1233 k = 0.4828 0.2802-0.0000 ( 3858 PWs) bands (ev): -9.0826 -9.0826 -8.9766 -8.9766 -2.9068 -2.9068 -2.1456 -2.1456 -1.7793 -1.7793 -1.5330 -1.5330 -0.3528 -0.3528 -0.0682 -0.0682 0.1638 0.1638 0.3544 0.3544 0.5179 0.5179 0.9257 0.9257 1.0690 1.0690 2.3754 2.3754 2.5093 2.5093 2.5360 2.5360 3.2993 3.2993 3.4678 3.4678 3.4770 3.4770 6.8214 6.8214 10.4346 10.4346 11.3797 11.3797 12.1200 12.1200 k = 0.5000 0.2902-0.0000 ( 3858 PWs) bands (ev): -9.0805 -9.0805 -8.9788 -8.9788 -2.9073 -2.9073 -2.1458 -2.1458 -1.7794 -1.7794 -1.5330 -1.5330 -0.3529 -0.3529 -0.0681 -0.0681 0.1638 0.1638 0.3562 0.3562 0.5179 0.5179 0.9266 0.9266 1.0669 1.0669 2.3748 2.3748 2.5158 2.5158 2.5346 2.5346 3.2962 3.2962 3.4684 3.4684 3.4719 3.4719 6.8299 6.8299 10.4267 10.4267 11.3811 11.3811 12.1189 12.1189 k = 0.5000 0.2902-0.0000 ( 3858 PWs) bands (ev): -9.0805 -9.0805 -8.9788 -8.9788 -2.9073 -2.9073 -2.1458 -2.1458 -1.7794 -1.7794 -1.5330 -1.5330 -0.3529 -0.3529 -0.0681 -0.0681 0.1638 0.1638 0.3562 0.3562 0.5179 0.5179 0.9266 0.9266 1.0669 1.0669 2.3748 2.3748 2.5158 2.5158 2.5346 2.5346 3.2962 3.2962 3.4684 3.4684 3.4719 3.4719 6.8299 6.8299 10.4267 10.4267 11.3811 11.3811 12.1189 12.1189 k = 0.4931 0.3022 0.0138 ( 3858 PWs) bands (ev): -9.0805 -9.0805 -8.9785 -8.9785 -2.9073 -2.9073 -2.1458 -2.1458 -1.7795 -1.7795 -1.5330 -1.5330 -0.3531 -0.3531 -0.0682 -0.0682 0.1634 0.1634 0.3562 0.3562 0.5177 0.5177 0.9264 0.9264 1.0651 1.0651 2.3760 2.3760 2.5123 2.5123 2.5354 2.5354 3.2987 3.2987 3.4702 3.4702 3.4738 3.4738 6.8314 6.8314 10.4268 10.4268 11.3709 11.3709 12.1176 12.1176 k = 0.4861 0.3141 0.0276 ( 3862 PWs) bands (ev): -9.0804 -9.0804 -8.9779 -8.9779 -2.9073 -2.9073 -2.1459 -2.1459 -1.7796 -1.7796 -1.5332 -1.5332 -0.3536 -0.3536 -0.0685 -0.0685 0.1624 0.1624 0.3562 0.3562 0.5170 0.5170 0.9258 0.9258 1.0600 1.0600 2.3795 2.3795 2.5020 2.5020 2.5378 2.5378 3.3061 3.3061 3.4741 3.4741 3.4810 3.4810 6.8359 6.8359 10.4268 10.4268 11.3412 11.3412 12.1130 12.1130 k = 0.4792 0.3261 0.0414 ( 3868 PWs) bands (ev): -9.0804 -9.0804 -8.9768 -8.9768 -2.9073 -2.9073 -2.1460 -2.1460 -1.7798 -1.7798 -1.5336 -1.5336 -0.3545 -0.3545 -0.0690 -0.0690 0.1606 0.1606 0.3563 0.3563 0.5159 0.5159 0.9247 0.9247 1.0515 1.0515 2.3847 2.3847 2.4858 2.4858 2.5419 2.5419 3.3177 3.3177 3.4796 3.4796 3.4939 3.4939 6.8434 6.8434 10.4269 10.4269 11.2941 11.2941 12.1028 12.1028 k = 0.4723 0.3380 0.0552 ( 3864 PWs) bands (ev): -9.0803 -9.0803 -8.9753 -8.9753 -2.9073 -2.9073 -2.1462 -2.1462 -1.7801 -1.7801 -1.5341 -1.5341 -0.3558 -0.3558 -0.0697 -0.0697 0.1582 0.1582 0.3563 0.3563 0.5144 0.5144 0.9233 0.9233 1.0400 1.0400 2.3905 2.3905 2.4659 2.4659 2.5475 2.5475 3.3328 3.3328 3.4871 3.4871 3.5119 3.5119 6.8539 6.8539 10.4269 10.4269 11.2323 11.2323 12.0850 12.0850 k = 0.4654 0.3499 0.0690 ( 3864 PWs) bands (ev): -9.0802 -9.0802 -8.9734 -8.9734 -2.9074 -2.9074 -2.1464 -2.1464 -1.7805 -1.7805 -1.5347 -1.5347 -0.3574 -0.3574 -0.0706 -0.0706 0.1551 0.1551 0.3564 0.3564 0.5126 0.5126 0.9214 0.9214 1.0258 1.0258 2.3922 2.3922 2.4473 2.4473 2.5548 2.5548 3.3504 3.3504 3.4970 3.4970 3.5344 3.5344 6.8674 6.8674 10.4267 10.4267 11.1585 11.1585 12.0584 12.0584 k = 0.4584 0.3619 0.0828 ( 3854 PWs) bands (ev): -9.0800 -9.0800 -8.9711 -8.9711 -2.9074 -2.9074 -2.1466 -2.1466 -1.7810 -1.7810 -1.5355 -1.5355 -0.3593 -0.3593 -0.0718 -0.0718 0.1515 0.1515 0.3564 0.3564 0.5104 0.5104 0.9189 0.9189 1.0093 1.0093 2.3798 2.3798 2.4409 2.4409 2.5637 2.5637 3.3697 3.3697 3.5095 3.5095 3.5608 3.5608 6.8839 6.8839 10.4261 10.4261 11.0752 11.0752 12.0228 12.0228 k = 0.4515 0.3738 0.0966 ( 3842 PWs) bands (ev): -9.0799 -9.0799 -8.9683 -8.9683 -2.9075 -2.9075 -2.1469 -2.1469 -1.7816 -1.7816 -1.5364 -1.5364 -0.3615 -0.3615 -0.0733 -0.0733 0.1473 0.1473 0.3564 0.3564 0.5078 0.5078 0.9158 0.9158 0.9911 0.9911 2.3528 2.3528 2.4474 2.4474 2.5744 2.5744 3.3901 3.3901 3.5251 3.5251 3.5905 3.5905 6.9033 6.9033 10.4248 10.4248 10.9845 10.9845 11.9790 11.9790 k = 0.4446 0.3857 0.1104 ( 3848 PWs) bands (ev): -9.0798 -9.0798 -8.9652 -8.9652 -2.9076 -2.9076 -2.1472 -2.1472 -1.7822 -1.7822 -1.5375 -1.5375 -0.3640 -0.3640 -0.0751 -0.0751 0.1426 0.1426 0.3563 0.3563 0.5050 0.5050 0.9117 0.9117 0.9719 0.9719 2.3196 2.3196 2.4585 2.4585 2.5872 2.5872 3.4108 3.4108 3.5440 3.5440 3.6227 3.6227 6.9256 6.9256 10.4220 10.4220 10.8885 10.8885 11.9279 11.9279 k = 0.4376 0.3977 0.1242 ( 3851 PWs) bands (ev): -9.0797 -9.0797 -8.9617 -8.9617 -2.9076 -2.9076 -2.1475 -2.1475 -1.7829 -1.7829 -1.5387 -1.5387 -0.3668 -0.3668 -0.0773 -0.0773 0.1374 0.1374 0.3562 0.3562 0.5019 0.5019 0.9059 0.9059 0.9528 0.9528 2.2839 2.2839 2.4707 2.4707 2.6023 2.6023 3.4313 3.4313 3.5666 3.5666 3.6566 3.6566 6.9508 6.9508 10.4166 10.4166 10.7898 10.7898 11.8706 11.8706 k = 0.4307 0.4096 0.1380 ( 3863 PWs) bands (ev): -9.0797 -9.0797 -8.9579 -8.9579 -2.9077 -2.9077 -2.1479 -2.1479 -1.7837 -1.7837 -1.5400 -1.5400 -0.3699 -0.3699 -0.0799 -0.0799 0.1319 0.1319 0.3560 0.3560 0.4987 0.4987 0.8967 0.8967 0.9359 0.9359 2.2470 2.2470 2.4823 2.4823 2.6202 2.6202 3.4512 3.4512 3.5931 3.5931 3.6917 3.6917 6.9788 6.9788 10.4052 10.4052 10.6926 10.6926 11.8080 11.8080 k = 0.4238 0.4216 0.1518 ( 3867 PWs) bands (ev): -9.0797 -9.0797 -8.9537 -8.9537 -2.9078 -2.9078 -2.1483 -2.1483 -1.7845 -1.7845 -1.5415 -1.5415 -0.3731 -0.3731 -0.0830 -0.0830 0.1260 0.1260 0.3557 0.3557 0.4954 0.4954 0.8823 0.8823 0.9233 0.9233 2.2099 2.2099 2.4925 2.4925 2.6410 2.6410 3.4704 3.4704 3.6235 3.6235 3.7273 3.7273 7.0096 7.0096 10.3803 10.3803 10.6053 10.6053 11.7410 11.7410 k = 0.4168 0.4335 0.1656 ( 3869 PWs) bands (ev): -9.0797 -9.0797 -8.9491 -8.9491 -2.9080 -2.9080 -2.1486 -2.1486 -1.7854 -1.7854 -1.5431 -1.5431 -0.3766 -0.3766 -0.0865 -0.0865 0.1200 0.1200 0.3553 0.3553 0.4919 0.4919 0.8633 0.8633 0.9149 0.9149 2.1731 2.1731 2.5008 2.5008 2.6647 2.6647 3.4888 3.4888 3.6576 3.6576 3.7630 3.7630 7.0432 7.0432 10.3282 10.3282 10.5423 10.5423 11.6706 11.6706 k = 0.4099 0.4454 0.1794 ( 3877 PWs) bands (ev): -9.0798 -9.0798 -8.9443 -8.9443 -2.9081 -2.9081 -2.1490 -2.1490 -1.7863 -1.7863 -1.5448 -1.5448 -0.3802 -0.3802 -0.0906 -0.0906 0.1138 0.1138 0.3547 0.3547 0.4885 0.4885 0.8419 0.8419 0.9086 0.9086 2.1371 2.1371 2.5070 2.5070 2.6911 2.6911 3.5066 3.5066 3.6950 3.6950 3.7984 3.7984 7.0794 7.0794 10.2442 10.2442 10.5089 10.5089 11.5975 11.5975 k = 0.4030 0.4574 0.1932 ( 3877 PWs) bands (ev): -9.0801 -9.0801 -8.9392 -8.9392 -2.9082 -2.9082 -2.1494 -2.1494 -1.7873 -1.7873 -1.5466 -1.5466 -0.3840 -0.3840 -0.0952 -0.0952 0.1076 0.1076 0.3540 0.3540 0.4851 0.4851 0.8199 0.8199 0.9032 0.9032 2.1020 2.1020 2.5111 2.5111 2.7199 2.7199 3.5238 3.5238 3.7353 3.7353 3.8331 3.8331 7.1181 7.1181 10.1406 10.1406 10.4933 10.4933 11.5224 11.5224 k = 0.3961 0.4693 0.2070 ( 3873 PWs) bands (ev): -9.0804 -9.0804 -8.9337 -8.9337 -2.9083 -2.9083 -2.1498 -2.1498 -1.7883 -1.7883 -1.5485 -1.5485 -0.3879 -0.3879 -0.1003 -0.1003 0.1014 0.1014 0.3530 0.3530 0.4817 0.4817 0.7979 0.7979 0.8981 0.8981 2.0684 2.0684 2.5132 2.5132 2.7507 2.7507 3.5404 3.5404 3.7781 3.7781 3.8670 3.8670 7.1592 7.1592 10.0280 10.0280 10.4855 10.4855 11.4458 11.4458 k = 0.3891 0.4812 0.2208 ( 3891 PWs) bands (ev): -9.0808 -9.0808 -8.9281 -8.9281 -2.9085 -2.9085 -2.1502 -2.1502 -1.7893 -1.7893 -1.5505 -1.5505 -0.3919 -0.3919 -0.1061 -0.1061 0.0953 0.0953 0.3519 0.3519 0.4785 0.4785 0.7764 0.7764 0.8931 0.8931 2.0362 2.0362 2.5135 2.5135 2.7832 2.7832 3.5567 3.5567 3.8230 3.8230 3.8997 3.8997 7.2026 7.2026 9.9113 9.9113 10.4809 10.4809 11.3685 11.3685 k = 0.3822 0.4932 0.2346 ( 3891 PWs) bands (ev): -9.0814 -9.0814 -8.9222 -8.9222 -2.9087 -2.9087 -2.1505 -2.1505 -1.7903 -1.7903 -1.5526 -1.5526 -0.3960 -0.3960 -0.1123 -0.1123 0.0893 0.0893 0.3505 0.3505 0.4754 0.4754 0.7557 0.7557 0.8880 0.8880 2.0058 2.0058 2.5119 2.5119 2.8170 2.8170 3.5724 3.5724 3.8694 3.8694 3.9314 3.9314 7.2482 7.2482 9.7927 9.7927 10.4778 10.4778 11.2908 11.2908 k = 0.3753 0.5051 0.2484 ( 3887 PWs) bands (ev): -9.0821 -9.0821 -8.9160 -8.9160 -2.9088 -2.9088 -2.1508 -2.1508 -1.7913 -1.7913 -1.5547 -1.5547 -0.4000 -0.4000 -0.1190 -0.1190 0.0835 0.0835 0.3489 0.3489 0.4725 0.4725 0.7361 0.7361 0.8829 0.8829 1.9773 1.9773 2.5087 2.5087 2.8518 2.8518 3.5877 3.5877 3.9165 3.9165 3.9625 3.9625 7.2957 7.2957 9.6735 9.6735 10.4750 10.4750 11.2133 11.2133 k = 0.3683 0.5170 0.2622 ( 3885 PWs) bands (ev): -9.0831 -9.0831 -8.9097 -8.9097 -2.9090 -2.9090 -2.1510 -2.1510 -1.7923 -1.7923 -1.5569 -1.5569 -0.4041 -0.4041 -0.1262 -0.1262 0.0780 0.0780 0.3471 0.3471 0.4698 0.4698 0.7177 0.7177 0.8776 0.8776 1.9508 1.9508 2.5039 2.5039 2.8873 2.8873 3.6023 3.6023 3.9619 3.9619 3.9948 3.9948 7.3449 7.3449 9.5547 9.5547 10.4719 10.4719 11.1365 11.1365 k = 0.3614 0.5290 0.2760 ( 3885 PWs) bands (ev): -9.0842 -9.0842 -8.9033 -8.9033 -2.9092 -2.9092 -2.1512 -2.1512 -1.7933 -1.7933 -1.5591 -1.5591 -0.4081 -0.4081 -0.1337 -0.1337 0.0726 0.0726 0.3450 0.3450 0.4673 0.4673 0.7007 0.7007 0.8723 0.8723 1.9264 1.9264 2.4976 2.4976 2.9233 2.9233 3.6163 3.6163 3.9998 3.9998 4.0338 4.0338 7.3955 7.3955 9.4368 9.4368 10.4681 10.4681 11.0608 11.0608 k = 0.3545 0.5409 0.2899 ( 3881 PWs) bands (ev): -9.0855 -9.0855 -8.8967 -8.8967 -2.9094 -2.9094 -2.1513 -2.1513 -1.7942 -1.7942 -1.5613 -1.5613 -0.4121 -0.4121 -0.1413 -0.1413 0.0674 0.0674 0.3428 0.3428 0.4650 0.4650 0.6850 0.6850 0.8670 0.8670 1.9040 1.9040 2.4897 2.4897 2.9594 2.9594 3.6296 3.6296 4.0284 4.0284 4.0811 4.0811 7.4473 7.4473 9.3204 9.3204 10.4631 10.4631 10.9865 10.9865 k = 0.3476 0.5529 0.3037 ( 3877 PWs) bands (ev): -9.0870 -9.0870 -8.8900 -8.8900 -2.9097 -2.9097 -2.1514 -2.1514 -1.7951 -1.7951 -1.5635 -1.5635 -0.4159 -0.4159 -0.1492 -0.1492 0.0625 0.0625 0.3405 0.3405 0.4629 0.4629 0.6709 0.6709 0.8616 0.8616 1.8838 1.8838 2.4805 2.4805 2.9956 2.9956 3.6419 3.6419 4.0521 4.0521 4.1318 4.1318 7.5000 7.5000 9.2060 9.2060 10.4563 10.4563 10.9141 10.9141 k = 0.3406 0.5648 0.3175 ( 3877 PWs) bands (ev): -9.0887 -9.0887 -8.8832 -8.8832 -2.9099 -2.9099 -2.1513 -2.1513 -1.7960 -1.7960 -1.5657 -1.5657 -0.4195 -0.4195 -0.1569 -0.1569 0.0577 0.0577 0.3381 0.3381 0.4610 0.4610 0.6582 0.6582 0.8561 0.8561 1.8657 1.8657 2.4698 2.4698 3.0316 3.0316 3.6533 3.6533 4.0727 4.0727 4.1838 4.1838 7.5531 7.5531 9.0942 9.0942 10.4473 10.4473 10.8440 10.8440 k = 0.3337 0.5767 0.3313 ( 3873 PWs) bands (ev): -9.0907 -9.0907 -8.8763 -8.8763 -2.9102 -2.9102 -2.1512 -2.1512 -1.7967 -1.7967 -1.5678 -1.5678 -0.4230 -0.4230 -0.1646 -0.1646 0.0532 0.0532 0.3357 0.3357 0.4592 0.4592 0.6471 0.6471 0.8508 0.8508 1.8497 1.8497 2.4578 2.4578 3.0671 3.0671 3.6636 3.6636 4.0909 4.0909 4.2361 4.2361 7.6063 7.6063 8.9854 8.9854 10.4356 10.4356 10.7766 10.7766 k = 0.3268 0.5887 0.3451 ( 3869 PWs) bands (ev): -9.0930 -9.0930 -8.8694 -8.8694 -2.9104 -2.9104 -2.1510 -2.1510 -1.7974 -1.7974 -1.5698 -1.5698 -0.4262 -0.4262 -0.1720 -0.1720 0.0487 0.0487 0.3333 0.3333 0.4577 0.4577 0.6375 0.6375 0.8454 0.8454 1.8358 1.8358 2.4445 2.4445 3.1019 3.1019 3.6728 3.6728 4.1069 4.1069 4.2884 4.2884 7.6589 7.6589 8.8802 8.8802 10.4206 10.4206 10.7120 10.7120 k = 0.3198 0.6006 0.3589 ( 3869 PWs) bands (ev): -9.0955 -9.0955 -8.8625 -8.8625 -2.9107 -2.9107 -2.1507 -2.1507 -1.7981 -1.7981 -1.5718 -1.5718 -0.4292 -0.4292 -0.1791 -0.1791 0.0444 0.0444 0.3311 0.3311 0.4564 0.4564 0.6294 0.6294 0.8401 0.8401 1.8240 1.8240 2.4300 2.4300 3.1358 3.1358 3.6806 3.6806 4.1207 4.1207 4.3400 4.3400 7.7105 7.7105 8.7791 8.7791 10.4021 10.4021 10.6508 10.6508 k = 0.3129 0.6125 0.3727 ( 3869 PWs) bands (ev): -9.0984 -9.0984 -8.8556 -8.8556 -2.9111 -2.9111 -2.1502 -2.1502 -1.7986 -1.7986 -1.5736 -1.5736 -0.4318 -0.4318 -0.1856 -0.1856 0.0402 0.0402 0.3291 0.3291 0.4553 0.4553 0.6226 0.6226 0.8350 0.8350 1.8141 1.8141 2.4142 2.4142 3.1687 3.1687 3.6871 3.6871 4.1323 4.1323 4.3908 4.3908 7.7601 7.7601 8.6828 8.6828 10.3799 10.3799 10.5932 10.5932 k = 0.3060 0.6245 0.3865 ( 3875 PWs) bands (ev): -9.1014 -9.1014 -8.8488 -8.8488 -2.9114 -2.9114 -2.1497 -2.1497 -1.7990 -1.7990 -1.5754 -1.5754 -0.4341 -0.4341 -0.1917 -0.1917 0.0362 0.0362 0.3275 0.3275 0.4545 0.4545 0.6172 0.6172 0.8300 0.8300 1.8061 1.8061 2.3973 2.3973 3.2003 3.2003 3.6921 3.6921 4.1419 4.1419 4.4401 4.4401 7.8071 7.8071 8.5920 8.5920 10.3544 10.3544 10.5395 10.5395 k = 0.2991 0.6364 0.4003 ( 3887 PWs) bands (ev): -9.1048 -9.1048 -8.8420 -8.8420 -2.9118 -2.9118 -2.1490 -2.1490 -1.7993 -1.7993 -1.5769 -1.5769 -0.4360 -0.4360 -0.1971 -0.1971 0.0322 0.0322 0.3262 0.3262 0.4539 0.4539 0.6130 0.6130 0.8251 0.8251 1.7999 1.7999 2.3792 2.3792 3.2304 3.2304 3.6956 3.6956 4.1493 4.1493 4.4878 4.4878 7.8502 7.8502 8.5076 8.5076 10.3263 10.3263 10.4900 10.4900 k = 0.2921 0.6484 0.4141 ( 3879 PWs) bands (ev): -9.1085 -9.1085 -8.8353 -8.8353 -2.9122 -2.9122 -2.1481 -2.1481 -1.7994 -1.7994 -1.5783 -1.5783 -0.4375 -0.4375 -0.2018 -0.2018 0.0285 0.0285 0.3254 0.3254 0.4536 0.4536 0.6101 0.6101 0.8204 0.8204 1.7955 1.7955 2.3601 2.3601 3.2590 3.2590 3.6974 3.6974 4.1547 4.1547 4.5332 4.5332 7.8880 7.8880 8.4310 8.4310 10.2966 10.2966 10.4452 10.4452 k = 0.2921 0.6484 0.4141 ( 3879 PWs) bands (ev): -9.1085 -9.1085 -8.8353 -8.8353 -2.9122 -2.9122 -2.1481 -2.1481 -1.7994 -1.7994 -1.5783 -1.5783 -0.4375 -0.4375 -0.2018 -0.2018 0.0285 0.0285 0.3254 0.3254 0.4536 0.4536 0.6101 0.6101 0.8204 0.8204 1.7955 1.7955 2.3601 2.3601 3.2590 3.2590 3.6974 3.6974 4.1547 4.1547 4.5332 4.5332 7.8880 7.8880 8.4310 8.4310 10.2966 10.2966 10.4452 10.4452 k = 0.2739 0.6438 0.4193 ( 3877 PWs) bands (ev): -9.1101 -9.1101 -8.8327 -8.8327 -2.9119 -2.9119 -2.1478 -2.1478 -1.7994 -1.7994 -1.5789 -1.5789 -0.4377 -0.4377 -0.2038 -0.2038 0.0277 0.0277 0.3247 0.3247 0.4531 0.4531 0.6089 0.6089 0.8194 0.8194 1.7841 1.7841 2.3657 2.3657 3.2698 3.2698 3.6973 3.6973 4.1536 4.1536 4.5506 4.5506 7.8942 7.8942 8.4064 8.4064 10.2828 10.2828 10.4288 10.4288 k = 0.2556 0.6393 0.4246 ( 3874 PWs) bands (ev): -9.1118 -9.1118 -8.8301 -8.8301 -2.9109 -2.9109 -2.1475 -2.1475 -1.7994 -1.7994 -1.5794 -1.5794 -0.4376 -0.4376 -0.2067 -0.2067 0.0281 0.0281 0.3229 0.3229 0.4520 0.4520 0.6070 0.6070 0.8198 0.8198 1.7544 1.7544 2.3955 2.3955 3.2813 3.2813 3.6962 3.6962 4.1472 4.1472 4.5692 4.5692 7.8871 7.8871 8.3872 8.3872 10.2649 10.2649 10.4118 10.4118 k = 0.2373 0.6347 0.4298 ( 3878 PWs) bands (ev): -9.1136 -9.1136 -8.8274 -8.8274 -2.9092 -2.9092 -2.1472 -2.1472 -1.7992 -1.7992 -1.5800 -1.5800 -0.4370 -0.4370 -0.2104 -0.2104 0.0297 0.0297 0.3200 0.3200 0.4503 0.4503 0.6042 0.6042 0.8219 0.8219 1.7118 1.7118 2.4441 2.4441 3.2934 3.2934 3.6942 3.6942 4.1353 4.1353 4.5886 4.5886 7.8680 7.8680 8.3728 8.3728 10.2437 10.2437 10.3946 10.3946 k = 0.2191 0.6302 0.4350 ( 3876 PWs) bands (ev): -9.1154 -9.1154 -8.8248 -8.8248 -2.9068 -2.9068 -2.1469 -2.1469 -1.7990 -1.7990 -1.5806 -1.5806 -0.4360 -0.4360 -0.2148 -0.2148 0.0323 0.0323 0.3162 0.3162 0.4482 0.4482 0.6003 0.6003 0.8258 0.8258 1.6618 1.6618 2.5062 2.5062 3.3059 3.3059 3.6913 3.6913 4.1183 4.1183 4.6085 4.6085 7.8395 7.8395 8.3616 8.3616 10.2204 10.2204 10.3780 10.3780 k = 0.2008 0.6257 0.4403 ( 3876 PWs) bands (ev): -9.1172 -9.1172 -8.8224 -8.8224 -2.9039 -2.9039 -2.1467 -2.1467 -1.7987 -1.7987 -1.5812 -1.5812 -0.4346 -0.4346 -0.2198 -0.2198 0.0360 0.0360 0.3112 0.3112 0.4460 0.4460 0.5952 0.5952 0.8316 0.8316 1.6085 1.6085 2.5773 2.5773 3.3188 3.3188 3.6875 3.6875 4.0959 4.0959 4.6285 4.6285 7.8042 7.8042 8.3521 8.3521 10.1962 10.1962 10.3624 10.3624 k = 0.1826 0.6211 0.4455 ( 3872 PWs) bands (ev): -9.1190 -9.1190 -8.8201 -8.8201 -2.9005 -2.9005 -2.1466 -2.1466 -1.7984 -1.7984 -1.5818 -1.5818 -0.4328 -0.4328 -0.2252 -0.2252 0.0405 0.0405 0.3053 0.3053 0.4439 0.4439 0.5888 0.5888 0.8393 0.8393 1.5547 1.5547 2.6546 2.6546 3.3319 3.3319 3.6829 3.6829 4.0685 4.0685 4.6483 4.6483 7.7648 7.7648 8.3433 8.3433 10.1723 10.1723 10.3481 10.3481 k = 0.1643 0.6166 0.4508 ( 3870 PWs) bands (ev): -9.1206 -9.1206 -8.8180 -8.8180 -2.8967 -2.8967 -2.1465 -2.1465 -1.7981 -1.7981 -1.5825 -1.5825 -0.4306 -0.4306 -0.2309 -0.2309 0.0456 0.0456 0.2985 0.2985 0.4421 0.4421 0.5812 0.5812 0.8489 0.8489 1.5020 1.5020 2.7360 2.7360 3.3450 3.3450 3.6776 3.6776 4.0359 4.0359 4.6675 4.6675 7.7234 7.7234 8.3345 8.3345 10.1493 10.1493 10.3354 10.3354 k = 0.1461 0.6121 0.4560 ( 3873 PWs) bands (ev): -9.1221 -9.1221 -8.8160 -8.8160 -2.8928 -2.8928 -2.1465 -2.1465 -1.7978 -1.7978 -1.5831 -1.5831 -0.4282 -0.4282 -0.2368 -0.2368 0.0513 0.0513 0.2909 0.2909 0.4408 0.4408 0.5727 0.5727 0.8603 0.8603 1.4515 1.4515 2.8202 2.8202 3.3580 3.3580 3.6718 3.6718 3.9983 3.9983 4.6857 4.6857 7.6819 7.6819 8.3256 8.3256 10.1280 10.1280 10.3242 10.3242 k = 0.1278 0.6075 0.4613 ( 3877 PWs) bands (ev): -9.1235 -9.1235 -8.8143 -8.8143 -2.8889 -2.8889 -2.1465 -2.1465 -1.7974 -1.7974 -1.5837 -1.5837 -0.4255 -0.4255 -0.2427 -0.2427 0.0572 0.0572 0.2828 0.2828 0.4402 0.4402 0.5634 0.5634 0.8731 0.8731 1.4040 1.4040 2.9058 2.9058 3.3706 3.3706 3.6656 3.6656 3.9557 3.9557 4.7028 4.7028 7.6419 7.6419 8.3166 8.3166 10.1089 10.1089 10.3145 10.3145 k = 0.1095 0.6030 0.4665 ( 3881 PWs) bands (ev): -9.1247 -9.1247 -8.8128 -8.8128 -2.8851 -2.8851 -2.1465 -2.1465 -1.7971 -1.7971 -1.5842 -1.5842 -0.4226 -0.4226 -0.2484 -0.2484 0.0633 0.0633 0.2743 0.2743 0.4403 0.4403 0.5539 0.5539 0.8871 0.8871 1.3601 1.3601 2.9920 2.9920 3.3827 3.3827 3.6593 3.6593 3.9085 3.9085 4.7183 4.7183 7.6046 7.6046 8.3078 8.3078 10.0920 10.0920 10.3062 10.3062 k = 0.0913 0.5985 0.4718 ( 3877 PWs) bands (ev): -9.1258 -9.1258 -8.8116 -8.8116 -2.8815 -2.8815 -2.1466 -2.1466 -1.7968 -1.7968 -1.5847 -1.5847 -0.4198 -0.4198 -0.2537 -0.2537 0.0693 0.0693 0.2659 0.2659 0.4410 0.4410 0.5444 0.5444 0.9018 0.9018 1.3203 1.3203 3.0777 3.0777 3.3938 3.3938 3.6530 3.6530 3.8568 3.8568 4.7320 4.7320 7.5711 7.5711 8.2996 8.2996 10.0776 10.0776 10.2994 10.2994 k = 0.0730 0.5939 0.4770 ( 3878 PWs) bands (ev): -9.1267 -9.1267 -8.8105 -8.8105 -2.8784 -2.8784 -2.1467 -2.1467 -1.7965 -1.7965 -1.5851 -1.5851 -0.4171 -0.4171 -0.2584 -0.2584 0.0748 0.0748 0.2580 0.2580 0.4424 0.4424 0.5356 0.5356 0.9165 0.9165 1.2852 1.2852 3.1617 3.1617 3.4037 3.4037 3.6471 3.6471 3.8013 3.8013 4.7437 4.7437 7.5424 7.5424 8.2924 8.2924 10.0659 10.0659 10.2939 10.2939 k = 0.0548 0.5894 0.4822 ( 3875 PWs) bands (ev): -9.1273 -9.1273 -8.8097 -8.8097 -2.8759 -2.8759 -2.1467 -2.1467 -1.7963 -1.7963 -1.5855 -1.5855 -0.4147 -0.4147 -0.2624 -0.2624 0.0797 0.0797 0.2510 0.2510 0.4441 0.4441 0.5277 0.5277 0.9304 0.9304 1.2556 1.2556 3.2427 3.2427 3.4120 3.4120 3.6419 3.6419 3.7430 3.7430 4.7530 4.7530 7.5192 7.5192 8.2864 8.2864 10.0567 10.0567 10.2897 10.2897 k = 0.0365 0.5849 0.4875 ( 3874 PWs) bands (ev): -9.1278 -9.1278 -8.8092 -8.8092 -2.8739 -2.8739 -2.1468 -2.1468 -1.7962 -1.7962 -1.5857 -1.5857 -0.4129 -0.4129 -0.2654 -0.2654 0.0835 0.0835 0.2455 0.2455 0.4458 0.4458 0.5214 0.5214 0.9421 0.9421 1.2328 1.2328 3.3179 3.3179 3.4184 3.4184 3.6375 3.6375 3.6845 3.6845 4.7598 4.7598 7.5023 7.5023 8.2819 8.2819 10.0501 10.0501 10.2867 10.2867 k = 0.0183 0.5803 0.4927 ( 3877 PWs) bands (ev): -9.1281 -9.1281 -8.8088 -8.8088 -2.8728 -2.8728 -2.1468 -2.1468 -1.7961 -1.7961 -1.5859 -1.5859 -0.4117 -0.4117 -0.2673 -0.2673 0.0860 0.0860 0.2419 0.2419 0.4471 0.4471 0.5173 0.5173 0.9501 0.9501 1.2181 1.2181 3.3801 3.3801 3.4223 3.4223 3.6280 3.6280 3.6392 3.6392 4.7639 4.7639 7.4919 7.4919 8.2791 8.2791 10.0462 10.0462 10.2849 10.2849 k = 0.0000 0.5758 0.4980 ( 3880 PWs) bands (ev): -9.1282 -9.1282 -8.8087 -8.8087 -2.8724 -2.8724 -2.1468 -2.1468 -1.7960 -1.7960 -1.5859 -1.5859 -0.4113 -0.4113 -0.2679 -0.2679 0.0869 0.0869 0.2407 0.2407 0.4476 0.4476 0.5159 0.5159 0.9530 0.9530 1.2130 1.2130 3.4082 3.4082 3.4235 3.4235 3.6060 3.6060 3.6356 3.6356 4.7653 4.7653 7.4884 7.4884 8.2782 8.2782 10.0449 10.0449 10.2844 10.2844 k = 0.0000 0.5758 0.4980 ( 3880 PWs) bands (ev): -9.1282 -9.1282 -8.8087 -8.8087 -2.8724 -2.8724 -2.1468 -2.1468 -1.7960 -1.7960 -1.5859 -1.5859 -0.4113 -0.4113 -0.2679 -0.2679 0.0869 0.0869 0.2407 0.2407 0.4476 0.4476 0.5159 0.5159 0.9530 0.9530 1.2130 1.2130 3.4082 3.4082 3.4235 3.4235 3.6060 3.6060 3.6356 3.6356 4.7653 4.7653 7.4884 7.4884 8.2782 8.2782 10.0449 10.0449 10.2844 10.2844 k = 0.0069 0.5638 0.5118 ( 3882 PWs) bands (ev): -9.1282 -9.1282 -8.8087 -8.8087 -2.8724 -2.8724 -2.1468 -2.1468 -1.7959 -1.7959 -1.5857 -1.5857 -0.4112 -0.4112 -0.2673 -0.2673 0.0871 0.0871 0.2411 0.2411 0.4477 0.4477 0.5165 0.5165 0.9532 0.9532 1.2137 1.2137 3.3913 3.3913 3.4371 3.4371 3.6034 3.6034 3.6362 3.6362 4.7625 4.7625 7.4867 7.4867 8.2816 8.2816 10.0445 10.0445 10.2876 10.2876 k = 0.0139 0.5519 0.5256 ( 3886 PWs) bands (ev): -9.1281 -9.1281 -8.8086 -8.8086 -2.8724 -2.8724 -2.1468 -2.1468 -1.7957 -1.7957 -1.5849 -1.5849 -0.4111 -0.4111 -0.2653 -0.2653 0.0876 0.0876 0.2422 0.2422 0.4479 0.4479 0.5184 0.5184 0.9536 0.9536 1.2158 1.2158 3.3652 3.3652 3.4529 3.4529 3.5959 3.5959 3.6374 3.6374 4.7540 4.7540 7.4816 7.4816 8.2917 8.2917 10.0435 10.0435 10.2974 10.2974 k = 0.0208 0.5399 0.5395 ( 3884 PWs) bands (ev): -9.1279 -9.1279 -8.8084 -8.8084 -2.8724 -2.8724 -2.1468 -2.1468 -1.7953 -1.7953 -1.5836 -1.5836 -0.4109 -0.4109 -0.2621 -0.2621 0.0885 0.0885 0.2441 0.2441 0.4484 0.4484 0.5215 0.5215 0.9544 0.9544 1.2192 1.2192 3.3353 3.3353 3.4658 3.4658 3.5844 3.5844 3.6387 3.6387 4.7400 4.7400 7.4730 7.4730 8.3087 8.3087 10.0422 10.0422 10.3133 10.3133 k = 0.0278 0.5279 0.5533 ( 3880 PWs) bands (ev): -9.1277 -9.1277 -8.8082 -8.8082 -2.8724 -2.8724 -2.1468 -2.1468 -1.7947 -1.7947 -1.5818 -1.5818 -0.4106 -0.4106 -0.2578 -0.2578 0.0898 0.0898 0.2467 0.2467 0.4491 0.4491 0.5258 0.5258 0.9556 0.9556 1.2239 1.2239 3.3021 3.3021 3.4754 3.4754 3.5692 3.5692 3.6397 3.6397 4.7206 4.7206 7.4608 7.4608 8.3324 8.3324 10.0410 10.0410 10.3349 10.3349 k = 0.0347 0.5160 0.5671 ( 3882 PWs) bands (ev): -9.1274 -9.1274 -8.8079 -8.8079 -2.8724 -2.8724 -2.1467 -2.1467 -1.7940 -1.7940 -1.5795 -1.5795 -0.4101 -0.4101 -0.2523 -0.2523 0.0914 0.0914 0.2500 0.2500 0.4501 0.4501 0.5312 0.5312 0.9572 0.9572 1.2301 1.2301 3.2657 3.2657 3.4816 3.4816 3.5506 3.5506 3.6404 3.6404 4.6958 4.6958 7.4449 7.4449 8.3629 8.3629 10.0403 10.0403 10.3618 10.3618 k = 0.0417 0.5040 0.5810 ( 3884 PWs) bands (ev): -9.1270 -9.1270 -8.8076 -8.8076 -2.8724 -2.8724 -2.1466 -2.1466 -1.7931 -1.7931 -1.5767 -1.5767 -0.4094 -0.4094 -0.2459 -0.2459 0.0934 0.0934 0.2540 0.2540 0.4515 0.4515 0.5377 0.5377 0.9592 0.9592 1.2376 1.2376 3.2264 3.2264 3.4842 3.4842 3.5292 3.5292 3.6408 3.6408 4.6660 4.6660 7.4255 7.4255 8.4000 8.4000 10.0403 10.0403 10.3937 10.3937 k = 0.0486 0.4921 0.5948 ( 3886 PWs) bands (ev): -9.1265 -9.1265 -8.8072 -8.8072 -2.8724 -2.8724 -2.1466 -2.1466 -1.7921 -1.7921 -1.5735 -1.5735 -0.4085 -0.4085 -0.2387 -0.2387 0.0958 0.0958 0.2587 0.2587 0.4532 0.4532 0.5453 0.5453 0.9617 0.9617 1.2465 1.2465 3.1843 3.1843 3.4813 3.4813 3.5071 3.5071 3.6408 3.6408 4.6312 4.6312 7.4026 7.4026 8.4436 8.4436 10.0415 10.0415 10.4300 10.4300 k = 0.0556 0.4801 0.6086 ( 3882 PWs) bands (ev): -9.1260 -9.1260 -8.8067 -8.8067 -2.8725 -2.8725 -2.1465 -2.1465 -1.7909 -1.7909 -1.5698 -1.5698 -0.4074 -0.4074 -0.2307 -0.2307 0.0987 0.0987 0.2640 0.2640 0.4553 0.4553 0.5539 0.5539 0.9648 0.9648 1.2568 1.2568 3.1398 3.1398 3.4650 3.4650 3.4925 3.4925 3.6404 3.6404 4.5919 4.5919 7.3763 7.3763 8.4931 8.4931 10.0440 10.0440 10.4705 10.4705 k = 0.0625 0.4681 0.6225 ( 3880 PWs) bands (ev): -9.1255 -9.1255 -8.8062 -8.8062 -2.8725 -2.8725 -2.1464 -2.1464 -1.7896 -1.7896 -1.5658 -1.5658 -0.4061 -0.4061 -0.2221 -0.2221 0.1019 0.1019 0.2699 0.2699 0.4578 0.4578 0.5634 0.5634 0.9687 0.9687 1.2684 1.2684 3.0930 3.0930 3.4365 3.4365 3.4846 3.4846 3.6396 3.6396 4.5483 4.5483 7.3469 7.3469 8.5484 8.5484 10.0481 10.0481 10.5146 10.5146 k = 0.0694 0.4562 0.6363 ( 3872 PWs) bands (ev): -9.1249 -9.1249 -8.8057 -8.8057 -2.8725 -2.8725 -2.1464 -2.1464 -1.7881 -1.7881 -1.5613 -1.5613 -0.4044 -0.4044 -0.2132 -0.2132 0.1055 0.1055 0.2764 0.2764 0.4608 0.4608 0.5737 0.5737 0.9734 0.9734 1.2814 1.2814 3.0443 3.0443 3.4032 3.4032 3.4764 3.4764 3.6381 3.6381 4.5008 4.5008 7.3148 7.3148 8.6088 8.6088 10.0539 10.0539 10.5621 10.5621 k = 0.0764 0.4442 0.6501 ( 3872 PWs) bands (ev): -9.1243 -9.1243 -8.8051 -8.8051 -2.8725 -2.8725 -2.1463 -2.1463 -1.7866 -1.7866 -1.5565 -1.5565 -0.4026 -0.4026 -0.2039 -0.2039 0.1095 0.1095 0.2835 0.2835 0.4642 0.4642 0.5849 0.5849 0.9792 0.9792 1.2959 1.2959 2.9940 2.9940 3.3669 3.3669 3.4664 3.4664 3.6358 3.6358 4.4500 4.4500 7.2803 7.2803 8.6737 8.6737 10.0615 10.0615 10.6124 10.6124 k = 0.0833 0.4322 0.6640 ( 3876 PWs) bands (ev): -9.1236 -9.1236 -8.8045 -8.8045 -2.8726 -2.8726 -2.1462 -2.1462 -1.7850 -1.7850 -1.5514 -1.5514 -0.4004 -0.4004 -0.1946 -0.1946 0.1140 0.1140 0.2910 0.2910 0.4682 0.4682 0.5966 0.5966 0.9862 0.9862 1.3117 1.3117 2.9423 2.9423 3.3284 3.3284 3.4543 3.4543 3.6325 3.6325 4.3963 4.3963 7.2437 7.2437 8.7426 8.7426 10.0709 10.0709 10.6652 10.6652 k = 0.0903 0.4203 0.6778 ( 3872 PWs) bands (ev): -9.1228 -9.1228 -8.8038 -8.8038 -2.8726 -2.8726 -2.1461 -2.1461 -1.7832 -1.7832 -1.5460 -1.5460 -0.3980 -0.3980 -0.1853 -0.1853 0.1188 0.1188 0.2991 0.2991 0.4726 0.4726 0.6089 0.6089 0.9946 0.9946 1.3288 1.3288 2.8897 2.8897 3.2879 3.2879 3.4402 3.4402 3.6279 3.6279 4.3405 4.3405 7.2055 7.2055 8.8147 8.8147 10.0823 10.0823 10.7199 10.7199 k = 0.0972 0.4083 0.6916 ( 3872 PWs) bands (ev): -9.1221 -9.1221 -8.8031 -8.8031 -2.8726 -2.8726 -2.1460 -2.1460 -1.7814 -1.7814 -1.5404 -1.5404 -0.3954 -0.3954 -0.1761 -0.1761 0.1240 0.1240 0.3075 0.3075 0.4776 0.4776 0.6215 0.6215 1.0047 1.0047 1.3473 1.3473 2.8363 2.8363 3.2457 3.2457 3.4240 3.4240 3.6215 3.6215 4.2832 4.2832 7.1661 7.1661 8.8895 8.8895 10.0957 10.0957 10.7759 10.7759 k = 0.1042 0.3963 0.7055 ( 3876 PWs) bands (ev): -9.1213 -9.1213 -8.8024 -8.8024 -2.8727 -2.8727 -2.1459 -2.1459 -1.7795 -1.7795 -1.5346 -1.5346 -0.3925 -0.3925 -0.1673 -0.1673 0.1294 0.1294 0.3163 0.3163 0.4831 0.4831 0.6342 0.6342 1.0169 1.0169 1.3672 1.3672 2.7826 2.7826 3.2021 3.2021 3.4059 3.4059 3.6129 3.6129 4.2255 4.2255 7.1259 7.1259 8.9662 8.9662 10.1110 10.1110 10.8329 10.8329 k = 0.1111 0.3844 0.7193 ( 3874 PWs) bands (ev): -9.1205 -9.1205 -8.8017 -8.8017 -2.8727 -2.8727 -2.1459 -2.1459 -1.7776 -1.7776 -1.5286 -1.5286 -0.3894 -0.3894 -0.1588 -0.1588 0.1352 0.1352 0.3254 0.3254 0.4890 0.4890 0.6468 0.6468 1.0314 1.0314 1.3883 1.3883 2.7288 2.7288 3.1574 3.1574 3.3860 3.3860 3.6014 3.6014 4.1684 4.1684 7.0853 7.0853 9.0440 9.0440 10.1284 10.1284 10.8901 10.8901 k = 0.1181 0.3724 0.7331 ( 3870 PWs) bands (ev): -9.1197 -9.1197 -8.8010 -8.8010 -2.8727 -2.8727 -2.1458 -2.1458 -1.7756 -1.7756 -1.5225 -1.5225 -0.3861 -0.3861 -0.1508 -0.1508 0.1413 0.1413 0.3347 0.3347 0.4955 0.4955 0.6589 0.6589 1.0487 1.0487 1.4107 1.4107 2.6752 2.6752 3.1116 3.1116 3.3644 3.3644 3.5860 3.5860 4.1132 4.1132 7.0446 7.0446 9.1223 9.1223 10.1477 10.1477 10.9471 10.9471 k = 0.1250 0.3605 0.7470 ( 3864 PWs) bands (ev): -9.1189 -9.1189 -8.8002 -8.8002 -2.8727 -2.8727 -2.1457 -2.1457 -1.7736 -1.7736 -1.5163 -1.5163 -0.3826 -0.3826 -0.1434 -0.1434 0.1474 0.1474 0.3442 0.3442 0.5024 0.5024 0.6704 0.6704 1.0689 1.0689 1.4343 1.4343 2.6221 2.6221 3.0650 3.0650 3.3412 3.3412 3.5659 3.5659 4.0614 4.0614 7.0042 7.0042 9.2004 9.2004 10.1690 10.1690 11.0033 11.0033 k = 0.1319 0.3485 0.7608 ( 3868 PWs) bands (ev): -9.1181 -9.1181 -8.7995 -8.7995 -2.8728 -2.8728 -2.1457 -2.1457 -1.7716 -1.7716 -1.5101 -1.5101 -0.3791 -0.3791 -0.1365 -0.1365 0.1537 0.1537 0.3539 0.3539 0.5097 0.5097 0.6809 0.6809 1.0925 1.0925 1.4589 1.4589 2.5698 2.5698 3.0176 3.0176 3.3165 3.3165 3.5401 3.5401 4.0144 4.0144 6.9644 6.9644 9.2774 9.2774 10.1922 10.1922 11.0582 11.0582 k = 0.1389 0.3365 0.7746 ( 3874 PWs) bands (ev): -9.1173 -9.1173 -8.7988 -8.7988 -2.8728 -2.8728 -2.1457 -2.1457 -1.7696 -1.7696 -1.5039 -1.5039 -0.3754 -0.3754 -0.1303 -0.1303 0.1600 0.1600 0.3637 0.3637 0.5175 0.5175 0.6903 0.6903 1.1196 1.1196 1.4846 1.4846 2.5186 2.5186 2.9695 2.9695 3.2906 3.2906 3.5079 3.5079 3.9734 3.9734 6.9256 6.9256 9.3527 9.3527 10.2172 10.2172 11.1113 11.1113 k = 0.1458 0.3246 0.7885 ( 3874 PWs) bands (ev): -9.1165 -9.1165 -8.7980 -8.7980 -2.8728 -2.8728 -2.1456 -2.1456 -1.7677 -1.7677 -1.4978 -1.4978 -0.3716 -0.3716 -0.1247 -0.1247 0.1662 0.1662 0.3735 0.3735 0.5256 0.5256 0.6984 0.6984 1.1504 1.1504 1.5112 1.5112 2.4688 2.4688 2.9207 2.9207 3.2635 3.2635 3.4692 3.4692 3.9392 3.9392 6.8879 6.8879 9.4255 9.4255 10.2440 10.2440 11.1621 11.1621 k = 0.1528 0.3126 0.8023 ( 3874 PWs) bands (ev): -9.1157 -9.1157 -8.7973 -8.7973 -2.8728 -2.8728 -2.1456 -2.1456 -1.7657 -1.7657 -1.4918 -1.4918 -0.3678 -0.3678 -0.1197 -0.1197 0.1723 0.1723 0.3832 0.3832 0.5340 0.5340 0.7051 0.7051 1.1849 1.1849 1.5385 1.5385 2.4205 2.4205 2.8711 2.8711 3.2356 3.2356 3.4247 3.4247 3.9115 3.9115 6.8517 6.8517 9.4952 9.4952 10.2724 10.2724 11.2103 11.2103 k = 0.1597 0.3006 0.8161 ( 3868 PWs) bands (ev): -9.1150 -9.1150 -8.7967 -8.7967 -2.8729 -2.8729 -2.1456 -2.1456 -1.7638 -1.7638 -1.4860 -1.4860 -0.3640 -0.3640 -0.1153 -0.1153 0.1782 0.1782 0.3929 0.3929 0.5426 0.5426 0.7105 0.7105 1.2232 1.2232 1.5664 1.5664 2.3740 2.3740 2.8205 2.8205 3.2070 3.2070 3.3758 3.3758 3.8898 3.8898 6.8171 6.8171 9.5611 9.5611 10.3022 10.3022 11.2556 11.2556 k = 0.1667 0.2887 0.8300 ( 3874 PWs) bands (ev): -9.1142 -9.1142 -8.7960 -8.7960 -2.8729 -2.8729 -2.1455 -2.1455 -1.7620 -1.7620 -1.4803 -1.4803 -0.3603 -0.3603 -0.1115 -0.1115 0.1838 0.1838 0.4024 0.4024 0.5515 0.5515 0.7144 0.7144 1.2651 1.2651 1.5947 1.5947 2.3296 2.3296 2.7688 2.7688 3.1780 3.1780 3.3241 3.3241 3.8731 3.8731 6.7844 6.7844 9.6227 9.6227 10.3332 10.3332 11.2977 11.2977 k = 0.1736 0.2767 0.8438 ( 3874 PWs) bands (ev): -9.1135 -9.1135 -8.7954 -8.7954 -2.8729 -2.8729 -2.1455 -2.1455 -1.7603 -1.7603 -1.4750 -1.4750 -0.3566 -0.3566 -0.1081 -0.1081 0.1891 0.1891 0.4117 0.4117 0.5604 0.5604 0.7172 0.7172 1.3105 1.3105 1.6232 1.6232 2.2875 2.2875 2.7156 2.7156 3.1488 3.1488 3.2715 3.2715 3.8604 3.8604 6.7538 6.7538 9.6796 9.6796 10.3649 10.3649 11.3365 11.3365 k = 0.1806 0.2648 0.8576 ( 3870 PWs) bands (ev): -9.1129 -9.1129 -8.7948 -8.7948 -2.8729 -2.8729 -2.1455 -2.1455 -1.7587 -1.7587 -1.4699 -1.4699 -0.3531 -0.3531 -0.1053 -0.1053 0.1940 0.1940 0.4207 0.4207 0.5694 0.5694 0.7187 0.7187 1.3592 1.3592 1.6516 1.6516 2.2479 2.2479 2.6608 2.6608 3.1199 3.1199 3.2196 3.2196 3.8507 3.8507 6.7253 6.7253 9.7315 9.7315 10.3969 10.3969 11.3719 11.3719 k = 0.1875 0.2528 0.8715 ( 3870 PWs) bands (ev): -9.1123 -9.1123 -8.7942 -8.7942 -2.8730 -2.8730 -2.1455 -2.1455 -1.7572 -1.7572 -1.4652 -1.4652 -0.3497 -0.3497 -0.1029 -0.1029 0.1985 0.1985 0.4293 0.4293 0.5783 0.5783 0.7191 0.7191 1.4110 1.4110 1.6795 1.6795 2.2110 2.2110 2.6040 2.6040 3.0915 3.0915 3.1699 3.1699 3.8434 3.8434 6.6993 6.6993 9.7781 9.7781 10.4286 10.4286 11.4037 11.4037 k = 0.1944 0.2408 0.8853 ( 3866 PWs) bands (ev): -9.1117 -9.1117 -8.7937 -8.7937 -2.8730 -2.8730 -2.1455 -2.1455 -1.7558 -1.7558 -1.4608 -1.4608 -0.3466 -0.3466 -0.1008 -0.1008 0.2026 0.2026 0.4374 0.4374 0.5870 0.5870 0.7186 0.7186 1.4656 1.4656 1.7068 1.7068 2.1771 2.1771 2.5451 2.5451 3.0642 3.0642 3.1235 3.1235 3.8378 3.8378 6.6757 6.6757 9.8194 9.8194 10.4595 10.4595 11.4321 11.4321 k = 0.2014 0.2289 0.8991 ( 3862 PWs) bands (ev): -9.1112 -9.1112 -8.7933 -8.7933 -2.8730 -2.8730 -2.1455 -2.1455 -1.7545 -1.7545 -1.4569 -1.4569 -0.3437 -0.3437 -0.0992 -0.0992 0.2063 0.2063 0.4449 0.4449 0.5955 0.5955 0.7172 0.7172 1.5227 1.5227 1.7329 1.7329 2.1462 2.1462 2.4842 2.4842 3.0383 3.0383 3.0814 3.0814 3.8336 3.8336 6.6546 6.6546 9.8555 9.8555 10.4887 10.4887 11.4570 11.4570 k = 0.2083 0.2169 0.9130 ( 3862 PWs) bands (ev): -9.1108 -9.1108 -8.7929 -8.7929 -2.8730 -2.8730 -2.1455 -2.1455 -1.7534 -1.7534 -1.4534 -1.4534 -0.3411 -0.3411 -0.0978 -0.0978 0.2094 0.2094 0.4518 0.4518 0.6036 0.6036 0.7152 0.7152 1.5819 1.5819 1.7576 1.7576 2.1185 2.1185 2.4212 2.4212 3.0143 3.0143 3.0444 3.0444 3.8304 3.8304 6.6362 6.6362 9.8864 9.8864 10.5157 10.5157 11.4784 11.4784 k = 0.2153 0.2049 0.9268 ( 3864 PWs) bands (ev): -9.1104 -9.1104 -8.7925 -8.7925 -2.8730 -2.8730 -2.1455 -2.1455 -1.7525 -1.7525 -1.4504 -1.4504 -0.3388 -0.3388 -0.0967 -0.0967 0.2121 0.2121 0.4578 0.4578 0.6113 0.6113 0.7127 0.7127 1.6426 1.6426 1.7805 1.7805 2.0944 2.0944 2.3567 2.3567 2.9929 2.9929 3.0127 3.0127 3.8281 3.8281 6.6206 6.6206 9.9122 9.9122 10.5397 10.5397 11.4965 11.4965 k = 0.2222 0.1930 0.9406 ( 3864 PWs) bands (ev): -9.1101 -9.1101 -8.7923 -8.7923 -2.8730 -2.8730 -2.1455 -2.1455 -1.7517 -1.7517 -1.4479 -1.4479 -0.3369 -0.3369 -0.0959 -0.0959 0.2143 0.2143 0.4629 0.4629 0.6181 0.6181 0.7099 0.7099 1.7038 1.7038 1.8014 1.8014 2.0741 2.0741 2.2911 2.2911 2.9744 2.9744 2.9867 2.9867 3.8263 3.8263 6.6077 6.6077 9.9331 9.9331 10.5603 10.5603 11.5112 11.5112 k = 0.2292 0.1810 0.9544 ( 3860 PWs) bands (ev): -9.1099 -9.1099 -8.7920 -8.7920 -2.8730 -2.8730 -2.1455 -2.1455 -1.7511 -1.7511 -1.4460 -1.4460 -0.3354 -0.3354 -0.0952 -0.0952 0.2161 0.2161 0.4670 0.4670 0.6241 0.6241 0.7072 0.7072 1.7630 1.7630 1.8210 1.8210 2.0581 2.0581 2.2255 2.2255 2.9594 2.9594 2.9664 2.9664 3.8251 3.8251 6.5976 6.5976 9.9493 9.9493 10.5768 10.5768 11.5227 11.5227 k = 0.2361 0.1690 0.9683 ( 3856 PWs) bands (ev): -9.1097 -9.1097 -8.7919 -8.7919 -2.8730 -2.8730 -2.1455 -2.1455 -1.7506 -1.7506 -1.4446 -1.4446 -0.3343 -0.3343 -0.0948 -0.0948 0.2173 0.2173 0.4700 0.4700 0.6287 0.6287 0.7047 0.7047 1.8092 1.8092 1.8473 1.8473 2.0475 2.0475 2.1618 2.1618 2.9483 2.9483 2.9519 2.9519 3.8242 3.8242 6.5904 6.5904 9.9607 9.9607 10.5888 10.5888 11.5308 11.5308 k = 0.2431 0.1571 0.9821 ( 3858 PWs) bands (ev): -9.1096 -9.1096 -8.7918 -8.7918 -2.8730 -2.8730 -2.1456 -2.1456 -1.7504 -1.7504 -1.4437 -1.4437 -0.3337 -0.3337 -0.0946 -0.0946 0.2180 0.2180 0.4718 0.4718 0.6317 0.6317 0.7031 0.7031 1.8275 1.8275 1.8876 1.8876 2.0456 2.0456 2.1041 2.1041 2.9417 2.9417 2.9431 2.9431 3.8237 3.8237 6.5861 6.5861 9.9675 9.9675 10.5962 10.5962 11.5357 11.5357 k = 0.2500 0.1451 0.9959 ( 3860 PWs) bands (ev): -9.1095 -9.1095 -8.7918 -8.7918 -2.8730 -2.8730 -2.1456 -2.1456 -1.7503 -1.7503 -1.4434 -1.4434 -0.3334 -0.3334 -0.0945 -0.0945 0.2183 0.2183 0.4724 0.4724 0.6328 0.6328 0.7025 0.7025 1.8319 1.8319 1.9088 1.9088 2.0582 2.0582 2.0657 2.0657 2.9397 2.9397 2.9399 2.9399 3.8236 3.8236 6.5846 6.5846 9.9698 9.9698 10.5987 10.5987 11.5373 11.5373 k = 0.2500 0.1451 0.9959 ( 3860 PWs) bands (ev): -9.1095 -9.1095 -8.7918 -8.7918 -2.8730 -2.8730 -2.1456 -2.1456 -1.7503 -1.7503 -1.4434 -1.4434 -0.3334 -0.3334 -0.0945 -0.0945 0.2183 0.2183 0.4724 0.4724 0.6328 0.6328 0.7025 0.7025 1.8319 1.8319 1.9088 1.9088 2.0582 2.0582 2.0657 2.0657 2.9397 2.9397 2.9399 2.9399 3.8236 3.8236 6.5846 6.5846 9.9698 9.9698 10.5987 10.5987 11.5373 11.5373 k = 0.2647 0.1537 0.9861 ( 3860 PWs) bands (ev): -9.1096 -9.1096 -8.7917 -8.7917 -2.8734 -2.8734 -2.1455 -2.1455 -1.7503 -1.7503 -1.4435 -1.4435 -0.3334 -0.3334 -0.0953 -0.0953 0.2194 0.2194 0.4728 0.4728 0.6327 0.6327 0.7032 0.7032 1.8236 1.8236 1.9074 1.9074 2.0367 2.0367 2.0988 2.0988 2.9232 2.9232 2.9570 2.9570 3.8171 3.8171 6.5915 6.5915 9.9677 9.9677 10.5996 10.5996 11.5332 11.5332 k = 0.2794 0.1622 0.9762 ( 3856 PWs) bands (ev): -9.1099 -9.1099 -8.7914 -8.7914 -2.8744 -2.8744 -2.1455 -2.1455 -1.7503 -1.7503 -1.4436 -1.4436 -0.3331 -0.3331 -0.0977 -0.0977 0.2226 0.2226 0.4738 0.4738 0.6323 0.6323 0.7053 0.7053 1.8023 1.8023 1.9044 1.9044 2.0166 2.0166 2.1492 2.1492 2.9081 2.9081 2.9735 2.9735 3.7982 3.7982 6.6119 6.6119 9.9614 9.9614 10.6024 10.6024 11.5215 11.5215 k = 0.2941 0.1707 0.9663 ( 3860 PWs) bands (ev): -9.1102 -9.1102 -8.7910 -8.7910 -2.8760 -2.8760 -2.1454 -2.1454 -1.7503 -1.7503 -1.4438 -1.4438 -0.3327 -0.3327 -0.1015 -0.1015 0.2276 0.2276 0.4755 0.4755 0.6317 0.6317 0.7088 0.7088 1.7736 1.7736 1.8980 1.8980 2.0040 2.0040 2.2072 2.2072 2.8944 2.8944 2.9895 2.9895 3.7677 3.7677 6.6448 6.6448 9.9505 9.9505 10.6069 10.6069 11.5026 11.5026 k = 0.3088 0.1793 0.9565 ( 3855 PWs) bands (ev): -9.1107 -9.1107 -8.7906 -8.7906 -2.8782 -2.8782 -2.1454 -2.1454 -1.7503 -1.7503 -1.4440 -1.4440 -0.3322 -0.3322 -0.1065 -0.1065 0.2340 0.2340 0.4780 0.4780 0.6308 0.6308 0.7136 0.7136 1.7412 1.7412 1.8859 1.8859 2.0008 2.0008 2.2696 2.2696 2.8817 2.8817 3.0048 3.0048 3.7273 3.7273 6.6887 6.6887 9.9352 9.9352 10.6131 10.6131 11.4776 11.4776 k = 0.3235 0.1878 0.9466 ( 3853 PWs) bands (ev): -9.1112 -9.1112 -8.7901 -8.7901 -2.8808 -2.8808 -2.1453 -2.1453 -1.7503 -1.7503 -1.4443 -1.4443 -0.3317 -0.3317 -0.1121 -0.1121 0.2412 0.2412 0.4811 0.4811 0.6298 0.6298 0.7194 0.7194 1.7069 1.7069 1.8688 1.8688 2.0063 2.0063 2.3350 2.3350 2.8696 2.8696 3.0194 3.0194 3.6789 3.6789 6.7418 6.7418 9.9153 9.9153 10.6203 10.6203 11.4473 11.4473 k = 0.3382 0.1963 0.9367 ( 3859 PWs) bands (ev): -9.1118 -9.1118 -8.7895 -8.7895 -2.8839 -2.8839 -2.1452 -2.1452 -1.7504 -1.7504 -1.4448 -1.4448 -0.3311 -0.3311 -0.1182 -0.1182 0.2487 0.2487 0.4850 0.4850 0.6287 0.6287 0.7261 0.7261 1.6717 1.6717 1.8492 1.8492 2.0183 2.0183 2.4023 2.4023 2.8575 2.8575 3.0332 3.0332 3.6246 3.6246 6.8022 6.8022 9.8913 9.8913 10.6283 10.6283 11.4129 11.4129 k = 0.3529 0.2049 0.9269 ( 3863 PWs) bands (ev): -9.1123 -9.1123 -8.7890 -8.7890 -2.8873 -2.8873 -2.1452 -2.1452 -1.7505 -1.7505 -1.4453 -1.4453 -0.3307 -0.3307 -0.1244 -0.1244 0.2560 0.2560 0.4895 0.4895 0.6276 0.6276 0.7335 0.7335 1.6362 1.6362 1.8291 1.8291 2.0351 2.0351 2.4709 2.4709 2.8448 2.8448 3.0463 3.0463 3.5669 3.5669 6.8676 6.8676 9.8632 9.8632 10.6363 10.6363 11.3759 11.3759 k = 0.3676 0.2134 0.9170 ( 3865 PWs) bands (ev): -9.1128 -9.1128 -8.7885 -8.7885 -2.8908 -2.8908 -2.1451 -2.1451 -1.7507 -1.7507 -1.4459 -1.4459 -0.3304 -0.3304 -0.1305 -0.1304 0.2627 0.2627 0.4945 0.4945 0.6265 0.6265 0.7413 0.7413 1.6008 1.6008 1.8095 1.8095 2.0560 2.0560 2.5400 2.5400 2.8306 2.8306 3.0584 3.0584 3.5082 3.5082 6.9361 6.9361 9.8315 9.8315 10.6440 10.6440 11.3377 11.3377 k = 0.3824 0.2220 0.9071 ( 3860 PWs) bands (ev): -9.1133 -9.1133 -8.7882 -8.7882 -2.8943 -2.8943 -2.1451 -2.1451 -1.7509 -1.7509 -1.4467 -1.4467 -0.3304 -0.3304 -0.1360 -0.1360 0.2683 0.2683 0.4998 0.4998 0.6254 0.6254 0.7492 0.7492 1.5658 1.5658 1.7915 1.7915 2.0804 2.0804 2.6081 2.6081 2.8148 2.8148 3.0698 3.0698 3.4513 3.4513 7.0056 7.0056 9.7965 9.7965 10.6507 10.6507 11.3000 11.3000 k = 0.3971 0.2305 0.8972 ( 3866 PWs) bands (ev): -9.1137 -9.1137 -8.7880 -8.7880 -2.8978 -2.8978 -2.1450 -2.1450 -1.7512 -1.7512 -1.4475 -1.4475 -0.3307 -0.3307 -0.1408 -0.1408 0.2727 0.2727 0.5050 0.5050 0.6243 0.6243 0.7572 0.7572 1.5316 1.5316 1.7754 1.7754 2.1084 2.1084 2.6701 2.6701 2.8007 2.8007 3.0803 3.0803 3.3988 3.3988 7.0739 7.0739 9.7587 9.7587 10.6561 10.6561 11.2642 11.2642 k = 0.4118 0.2390 0.8874 ( 3870 PWs) bands (ev): -9.1139 -9.1139 -8.7879 -8.7879 -2.9011 -2.9011 -2.1450 -2.1450 -1.7516 -1.7516 -1.4485 -1.4485 -0.3313 -0.3313 -0.1448 -0.1448 0.2757 0.2757 0.5100 0.5100 0.6229 0.6229 0.7648 0.7648 1.4984 1.4984 1.7617 1.7617 2.1397 2.1397 2.7043 2.7043 2.8081 2.8081 3.0900 3.0900 3.3532 3.3532 7.1393 7.1393 9.7186 9.7186 10.6600 10.6600 11.2319 11.2319 k = 0.4265 0.2476 0.8775 ( 3873 PWs) bands (ev): -9.1140 -9.1140 -8.7880 -8.7880 -2.9040 -2.9040 -2.1451 -2.1451 -1.7521 -1.7521 -1.4497 -1.4497 -0.3325 -0.3325 -0.1478 -0.1478 0.2773 0.2773 0.5144 0.5144 0.6211 0.6211 0.7720 0.7720 1.4665 1.4665 1.7507 1.7507 2.1743 2.1743 2.6895 2.6895 2.8570 2.8570 3.0990 3.0990 3.3166 3.3166 7.1997 7.1997 9.6768 9.6768 10.6621 10.6621 11.2043 11.2043 k = 0.4412 0.2561 0.8676 ( 3876 PWs) bands (ev): -9.1140 -9.1140 -8.7884 -8.7884 -2.9066 -2.9066 -2.1451 -2.1451 -1.7527 -1.7527 -1.4510 -1.4510 -0.3340 -0.3340 -0.1498 -0.1498 0.2775 0.2775 0.5181 0.5181 0.6188 0.6188 0.7783 0.7783 1.4362 1.4362 1.7428 1.7428 2.2118 2.2118 2.6509 2.6509 2.9211 2.9211 3.1075 3.1075 3.2904 3.2904 7.2533 7.2533 9.6342 9.6342 10.6626 10.6626 11.1821 11.1821 k = 0.4559 0.2646 0.8578 ( 3868 PWs) bands (ev): -9.1138 -9.1138 -8.7890 -8.7890 -2.9087 -2.9087 -2.1452 -2.1452 -1.7533 -1.7533 -1.4524 -1.4524 -0.3361 -0.3361 -0.1506 -0.1506 0.2763 0.2763 0.5207 0.5207 0.6156 0.6156 0.7836 0.7836 1.4077 1.4077 1.7382 1.7382 2.2516 2.2516 2.6025 2.6025 2.9863 2.9863 3.1157 3.1157 3.2754 3.2754 7.2987 7.2987 9.5917 9.5917 10.6616 10.6616 11.1661 11.1661 k = 0.4706 0.2732 0.8479 ( 3866 PWs) bands (ev): -9.1135 -9.1135 -8.7898 -8.7898 -2.9102 -2.9102 -2.1453 -2.1453 -1.7540 -1.7540 -1.4540 -1.4540 -0.3385 -0.3385 -0.1504 -0.1504 0.2740 0.2740 0.5223 0.5223 0.6113 0.6113 0.7878 0.7878 1.3811 1.3811 1.7369 1.7369 2.2918 2.2918 2.5501 2.5501 3.0466 3.0466 3.1240 3.1240 3.2736 3.2736 7.3342 7.3342 9.5503 9.5503 10.6594 10.6594 11.1562 11.1562 k = 0.4853 0.2817 0.8380 ( 3868 PWs) bands (ev): -9.1130 -9.1130 -8.7908 -8.7908 -2.9111 -2.9111 -2.1454 -2.1454 -1.7549 -1.7549 -1.4558 -1.4558 -0.3413 -0.3413 -0.1493 -0.1493 0.2705 0.2705 0.5226 0.5226 0.6058 0.6058 0.7908 0.7908 1.3566 1.3566 1.7391 1.7391 2.3266 2.3266 2.5019 2.5019 3.0949 3.0949 3.1339 3.1339 3.2883 3.2883 7.3589 7.3589 9.5109 9.5109 10.6563 10.6563 11.1523 11.1523 k = 0.5000 0.2902 0.8281 ( 3868 PWs) bands (ev): -9.1124 -9.1124 -8.7920 -8.7920 -2.9114 -2.9114 -2.1455 -2.1455 -1.7558 -1.7558 -1.4577 -1.4577 -0.3443 -0.3443 -0.1473 -0.1473 0.2661 0.2661 0.5217 0.5217 0.5990 0.5990 0.7924 0.7924 1.3344 1.3344 1.7449 1.7449 2.3359 2.3359 2.4795 2.4795 3.1221 3.1221 3.1490 3.1490 3.3231 3.3231 7.3718 7.3718 9.4746 9.4746 10.6524 10.6524 11.1540 11.1540 k = 0.5000 0.2902 0.8281 ( 3868 PWs) bands (ev): -9.1124 -9.1124 -8.7920 -8.7920 -2.9114 -2.9114 -2.1455 -2.1455 -1.7558 -1.7558 -1.4577 -1.4577 -0.3443 -0.3443 -0.1473 -0.1473 0.2661 0.2661 0.5217 0.5217 0.5990 0.5990 0.7924 0.7924 1.3344 1.3344 1.7449 1.7449 2.3359 2.3359 2.4795 2.4795 3.1221 3.1221 3.1490 3.1490 3.3231 3.3231 7.3718 7.3718 9.4746 9.4746 10.6524 10.6524 11.1540 11.1540 k = 0.5000 0.2902 0.8084 ( 3872 PWs) bands (ev): -9.1111 -9.1111 -8.7948 -8.7948 -2.9113 -2.9113 -2.1458 -2.1458 -1.7577 -1.7577 -1.4619 -1.4619 -0.3507 -0.3507 -0.1425 -0.1425 0.2559 0.2559 0.5184 0.5184 0.5840 0.5840 0.7940 0.7940 1.2928 1.2928 1.7607 1.7607 2.3095 2.3095 2.4829 2.4829 3.1407 3.1407 3.1982 3.1982 3.4137 3.4137 7.3864 7.3864 9.4051 9.4051 10.6445 10.6445 11.1591 11.1591 k = 0.5000 0.2902 0.7887 ( 3870 PWs) bands (ev): -9.1096 -9.1096 -8.7979 -8.7979 -2.9112 -2.9112 -2.1461 -2.1461 -1.7597 -1.7597 -1.4664 -1.4664 -0.3571 -0.3571 -0.1377 -0.1377 0.2449 0.2449 0.5147 0.5147 0.5690 0.5690 0.7950 0.7950 1.2528 1.2528 1.7777 1.7777 2.2847 2.2847 2.4880 2.4880 3.1509 3.1509 3.2555 3.2555 3.5063 3.5063 7.4020 7.4020 9.3351 9.3351 10.6377 10.6377 11.1579 11.1579 k = 0.5000 0.2902 0.7690 ( 3876 PWs) bands (ev): -9.1081 -9.1081 -8.8013 -8.8013 -2.9111 -2.9111 -2.1465 -2.1465 -1.7618 -1.7618 -1.4711 -1.4711 -0.3635 -0.3635 -0.1329 -0.1329 0.2333 0.2333 0.5105 0.5105 0.5543 0.5543 0.7955 0.7955 1.2150 1.2150 1.7960 1.7960 2.2614 2.2614 2.4947 2.4947 3.1600 3.1600 3.3137 3.3137 3.5993 3.5993 7.4185 7.4185 9.2661 9.2661 10.6319 10.6319 11.1504 11.1504 k = 0.5000 0.2902 0.7493 ( 3880 PWs) bands (ev): -9.1065 -9.1065 -8.8050 -8.8050 -2.9110 -2.9110 -2.1469 -2.1469 -1.7639 -1.7639 -1.4760 -1.4760 -0.3698 -0.3698 -0.1283 -0.1283 0.2211 0.2211 0.5056 0.5056 0.5401 0.5401 0.7955 0.7955 1.1797 1.1797 1.8155 1.8155 2.2396 2.2396 2.5026 2.5026 3.1691 3.1691 3.3718 3.3718 3.6912 3.6912 7.4354 7.4354 9.1993 9.1993 10.6271 10.6271 11.1367 11.1367 k = 0.5000 0.2902 0.7296 ( 3876 PWs) bands (ev): -9.1048 -9.1048 -8.8090 -8.8090 -2.9108 -2.9108 -2.1473 -2.1473 -1.7661 -1.7661 -1.4811 -1.4811 -0.3758 -0.3758 -0.1239 -0.1239 0.2085 0.2085 0.4996 0.4996 0.5273 0.5273 0.7949 0.7949 1.1472 1.1472 1.8359 1.8359 2.2192 2.2192 2.5116 2.5116 3.1783 3.1783 3.4291 3.4291 3.7811 3.7811 7.4526 7.4526 9.1360 9.1360 10.6232 10.6232 11.1174 11.1174 k = 0.5000 0.2902 0.7098 ( 3872 PWs) bands (ev): -9.1031 -9.1031 -8.8132 -8.8132 -2.9107 -2.9107 -2.1477 -2.1477 -1.7683 -1.7683 -1.4862 -1.4862 -0.3816 -0.3816 -0.1196 -0.1196 0.1958 0.1958 0.4918 0.4918 0.5165 0.5165 0.7938 0.7938 1.1176 1.1176 1.8573 1.8573 2.2002 2.2002 2.5216 2.5216 3.1877 3.1877 3.4854 3.4854 3.8676 3.8676 7.4697 7.4697 9.0774 9.0774 10.6201 10.6201 11.0933 11.0933 k = 0.5000 0.2902 0.6901 ( 3860 PWs) bands (ev): -9.1014 -9.1014 -8.8177 -8.8177 -2.9106 -2.9106 -2.1480 -2.1480 -1.7705 -1.7705 -1.4914 -1.4914 -0.3871 -0.3871 -0.1157 -0.1157 0.1831 0.1831 0.4820 0.4820 0.5082 0.5082 0.7923 0.7923 1.0910 1.0910 1.8794 1.8794 2.1825 2.1825 2.5323 2.5323 3.1974 3.1974 3.5401 3.5401 3.9499 3.9499 7.4862 7.4862 9.0248 9.0248 10.6179 10.6179 11.0654 11.0654 k = 0.5000 0.2902 0.6704 ( 3858 PWs) bands (ev): -9.0997 -9.0997 -8.8224 -8.8224 -2.9104 -2.9104 -2.1484 -2.1484 -1.7726 -1.7726 -1.4966 -1.4966 -0.3921 -0.3921 -0.1120 -0.1120 0.1706 0.1706 0.4708 0.4708 0.5019 0.5019 0.7904 0.7904 1.0673 1.0673 1.9021 1.9021 2.1663 2.1663 2.5436 2.5436 3.2072 3.2072 3.5930 3.5930 4.0267 4.0267 7.5017 7.5017 8.9792 8.9792 10.6164 10.6164 11.0349 11.0349 k = 0.5000 0.2902 0.6507 ( 3874 PWs) bands (ev): -9.0979 -9.0979 -8.8274 -8.8274 -2.9103 -2.9103 -2.1488 -2.1488 -1.7747 -1.7747 -1.5017 -1.5017 -0.3968 -0.3968 -0.1088 -0.1088 0.1586 0.1586 0.4593 0.4593 0.4968 0.4968 0.7883 0.7883 1.0465 1.0465 1.9254 1.9254 2.1513 2.1513 2.5554 2.5554 3.2172 3.2172 3.6436 3.6436 4.0969 4.0969 7.5156 7.5156 8.9418 8.9418 10.6156 10.6156 11.0033 11.0033 k = 0.5000 0.2902 0.6310 ( 3874 PWs) bands (ev): -9.0962 -9.0962 -8.8325 -8.8325 -2.9102 -2.9102 -2.1492 -2.1492 -1.7767 -1.7767 -1.5066 -1.5066 -0.4009 -0.4009 -0.1059 -0.1059 0.1471 0.1471 0.4479 0.4479 0.4923 0.4923 0.7860 0.7860 1.0283 1.0283 1.9491 1.9491 2.1378 2.1378 2.5676 2.5676 3.2273 3.2273 3.6917 3.6917 4.1596 4.1596 7.5275 7.5275 8.9138 8.9138 10.6155 10.6155 10.9718 10.9718 k = 0.5000 0.2902 0.6112 ( 3870 PWs) bands (ev): -9.0945 -9.0945 -8.8379 -8.8379 -2.9100 -2.9100 -2.1496 -2.1496 -1.7785 -1.7785 -1.5114 -1.5114 -0.4045 -0.4045 -0.1034 -0.1034 0.1366 0.1366 0.4370 0.4370 0.4883 0.4883 0.7836 0.7836 1.0127 1.0127 1.9731 1.9731 2.1256 2.1256 2.5800 2.5800 3.2374 3.2374 3.7369 3.7369 4.2138 4.2138 7.5367 7.5367 8.8961 8.8961 10.6160 10.6160 10.9419 10.9419 k = 0.5000 0.2902 0.5915 ( 3866 PWs) bands (ev): -9.0929 -9.0929 -8.8435 -8.8435 -2.9099 -2.9099 -2.1499 -2.1499 -1.7802 -1.7802 -1.5160 -1.5160 -0.4076 -0.4076 -0.1013 -0.1013 0.1270 0.1270 0.4269 0.4269 0.4847 0.4847 0.7813 0.7813 0.9992 0.9992 1.9971 1.9971 2.1149 2.1149 2.5925 2.5925 3.2476 3.2476 3.7790 3.7790 4.2586 4.2586 7.5428 7.5428 8.8896 8.8896 10.6168 10.6168 10.9149 10.9149 k = 0.5000 0.2902 0.5718 ( 3866 PWs) bands (ev): -9.0914 -9.0914 -8.8492 -8.8492 -2.9097 -2.9097 -2.1502 -2.1502 -1.7818 -1.7818 -1.5202 -1.5202 -0.4101 -0.4101 -0.0997 -0.0997 0.1185 0.1185 0.4175 0.4175 0.4815 0.4815 0.7791 0.7791 0.9879 0.9879 2.0211 2.0211 2.1057 2.1057 2.6050 2.6050 3.2577 3.2577 3.8175 3.8175 4.2935 4.2935 7.5452 7.5452 8.8950 8.8950 10.6177 10.6177 10.8920 10.8920 k = 0.5000 0.2902 0.5521 ( 3868 PWs) bands (ev): -9.0899 -9.0899 -8.8551 -8.8551 -2.9096 -2.9096 -2.1505 -2.1505 -1.7832 -1.7832 -1.5242 -1.5242 -0.4120 -0.4120 -0.0985 -0.0985 0.1112 0.1112 0.4089 0.4089 0.4786 0.4786 0.7773 0.7773 0.9783 0.9783 2.0445 2.0445 2.0987 2.0987 2.6174 2.6174 3.2677 3.2677 3.8523 3.8523 4.3179 4.3179 7.5434 7.5434 8.9127 8.9127 10.6185 10.6185 10.8743 10.8743 k = 0.5000 0.2902 0.5324 ( 3868 PWs) bands (ev): -9.0885 -9.0885 -8.8611 -8.8611 -2.9095 -2.9095 -2.1507 -2.1507 -1.7844 -1.7844 -1.5278 -1.5278 -0.4132 -0.4132 -0.0976 -0.0976 0.1051 0.1051 0.4012 0.4012 0.4762 0.4762 0.7760 0.7760 0.9703 0.9703 2.0654 2.0654 2.0955 2.0955 2.6294 2.6294 3.2776 3.2776 3.8832 3.8832 4.3316 4.3316 7.5370 7.5370 8.9431 8.9431 10.6188 10.6188 10.8626 10.8626 k = 0.5000 0.2902 0.5127 ( 3872 PWs) bands (ev): -9.0872 -9.0872 -8.8672 -8.8672 -2.9093 -2.9093 -2.1509 -2.1509 -1.7855 -1.7855 -1.5311 -1.5311 -0.4139 -0.4139 -0.0970 -0.0970 0.1003 0.1003 0.3943 0.3943 0.4742 0.4742 0.7752 0.7752 0.9637 0.9637 2.0761 2.0761 2.1039 2.1039 2.6411 2.6411 3.2873 3.2873 3.9099 3.9099 4.3348 4.3348 7.5258 7.5258 8.9862 8.9862 10.6184 10.6184 10.8572 10.8572 k = 0.5000 0.2902 0.4929 ( 3868 PWs) bands (ev): -9.0859 -9.0859 -8.8734 -8.8734 -2.9092 -2.9092 -2.1510 -2.1510 -1.7864 -1.7864 -1.5340 -1.5340 -0.4140 -0.4140 -0.0966 -0.0966 0.0966 0.0966 0.3882 0.3882 0.4726 0.4726 0.7751 0.7751 0.9583 0.9583 2.0767 2.0767 2.1237 2.1237 2.6523 2.6523 3.2967 3.2967 3.9322 3.9322 4.3277 4.3277 7.5097 7.5097 9.0416 9.0416 10.6170 10.6170 10.8583 10.8583 k = 0.5000 0.2902 0.4732 ( 3874 PWs) bands (ev): -9.0848 -9.0848 -8.8796 -8.8796 -2.9091 -2.9091 -2.1511 -2.1511 -1.7871 -1.7871 -1.5365 -1.5365 -0.4134 -0.4134 -0.0963 -0.0963 0.0941 0.0941 0.3829 0.3829 0.4715 0.4715 0.7758 0.7758 0.9540 0.9540 2.0761 2.0761 2.1461 2.1461 2.6628 2.6628 3.3059 3.3059 3.9499 3.9499 4.3108 4.3108 7.4887 7.4887 9.1088 9.1088 10.6147 10.6147 10.8659 10.8659 k = 0.5000 0.2902 0.4535 ( 3882 PWs) bands (ev): -9.0838 -9.0838 -8.8859 -8.8859 -2.9090 -2.9090 -2.1512 -2.1512 -1.7876 -1.7876 -1.5386 -1.5386 -0.4124 -0.4124 -0.0960 -0.0960 0.0927 0.0927 0.3783 0.3783 0.4709 0.4709 0.7775 0.7775 0.9506 0.9506 2.0766 2.0766 2.1687 2.1687 2.6724 2.6724 3.3148 3.3148 3.9630 3.9630 4.2851 4.2851 7.4632 7.4632 9.1871 9.1871 10.6114 10.6114 10.8796 10.8796 k = 0.5000 0.2902 0.4338 ( 3874 PWs) bands (ev): -9.0829 -9.0829 -8.8921 -8.8921 -2.9089 -2.9089 -2.1511 -2.1511 -1.7880 -1.7880 -1.5403 -1.5403 -0.4107 -0.4107 -0.0956 -0.0956 0.0922 0.0922 0.3744 0.3744 0.4708 0.4708 0.7800 0.7800 0.9480 0.9480 2.0788 2.0788 2.1910 2.1910 2.6811 2.6811 3.3234 3.3234 3.9713 3.9713 4.2512 4.2512 7.4334 7.4334 9.2753 9.2753 10.6073 10.6073 10.8991 10.8991 k = 0.5000 0.2902 0.4141 ( 3870 PWs) bands (ev): -9.0822 -9.0822 -8.8984 -8.8984 -2.9088 -2.9088 -2.1511 -2.1511 -1.7882 -1.7882 -1.5416 -1.5416 -0.4086 -0.4086 -0.0951 -0.0951 0.0926 0.0926 0.3711 0.3711 0.4712 0.4712 0.7837 0.7837 0.9461 0.9461 2.0829 2.0829 2.2128 2.2128 2.6887 2.6887 3.3315 3.3315 3.9748 3.9748 4.2104 4.2104 7.4000 7.4000 9.3723 9.3723 10.6024 10.6024 10.9242 10.9242 k = 0.5000 0.2902 0.3944 ( 3882 PWs) bands (ev): -9.0815 -9.0815 -8.9046 -8.9046 -2.9087 -2.9087 -2.1509 -2.1509 -1.7882 -1.7882 -1.5426 -1.5426 -0.4061 -0.4061 -0.0944 -0.0944 0.0938 0.0938 0.3683 0.3683 0.4721 0.4721 0.7884 0.7884 0.9448 0.9448 2.0889 2.0889 2.2340 2.2340 2.6949 2.6949 3.3392 3.3392 3.9734 3.9734 4.1637 4.1637 7.3637 7.3637 9.4768 9.4768 10.5969 10.5969 10.9548 10.9548 k = 0.5000 0.2902 0.3746 ( 3878 PWs) bands (ev): -9.0809 -9.0809 -8.9107 -8.9107 -2.9085 -2.9085 -2.1508 -2.1508 -1.7881 -1.7881 -1.5432 -1.5432 -0.4032 -0.4032 -0.0934 -0.0934 0.0957 0.0957 0.3660 0.3660 0.4735 0.4735 0.7943 0.7943 0.9442 0.9442 2.0971 2.0971 2.2545 2.2545 2.6996 2.6996 3.3465 3.3465 3.9670 3.9670 4.1125 4.1125 7.3251 7.3251 9.5871 9.5871 10.5912 10.5912 10.9909 10.9909 k = 0.5000 0.2902 0.3549 ( 3882 PWs) bands (ev): -9.0804 -9.0804 -8.9167 -8.9167 -2.9084 -2.9084 -2.1505 -2.1505 -1.7879 -1.7879 -1.5436 -1.5436 -0.3999 -0.3999 -0.0922 -0.0922 0.0982 0.0982 0.3640 0.3640 0.4753 0.4753 0.8014 0.8014 0.9441 0.9441 2.1076 2.1076 2.2741 2.2741 2.7027 2.7027 3.3533 3.3533 3.9556 3.9556 4.0579 4.0579 7.2849 7.2849 9.7016 9.7016 10.5858 10.5858 11.0327 11.0327 k = 0.5000 0.2902 0.3352 ( 3874 PWs) bands (ev): -9.0801 -9.0801 -8.9225 -8.9225 -2.9083 -2.9083 -2.1503 -2.1503 -1.7876 -1.7876 -1.5436 -1.5436 -0.3964 -0.3964 -0.0907 -0.0907 0.1013 0.1013 0.3625 0.3625 0.4774 0.4774 0.8096 0.8096 0.9445 0.9445 2.1203 2.1203 2.2929 2.2929 2.7038 2.7038 3.3595 3.3595 3.9386 3.9386 4.0019 4.0019 7.2440 7.2440 9.8183 9.8183 10.5813 10.5813 11.0803 11.0803 k = 0.5000 0.2902 0.3155 ( 3870 PWs) bands (ev): -9.0798 -9.0798 -8.9283 -8.9283 -2.9082 -2.9082 -2.1500 -2.1500 -1.7871 -1.7871 -1.5434 -1.5434 -0.3927 -0.3927 -0.0891 -0.0891 0.1049 0.1049 0.3612 0.3612 0.4799 0.4799 0.8190 0.8190 0.9454 0.9454 2.1354 2.1354 2.3107 2.3107 2.7028 2.7028 3.3652 3.3652 3.9132 3.9132 3.9486 3.9486 7.2028 7.2028 9.9349 9.9349 10.5788 10.5788 11.1340 11.1340 k = 0.5000 0.2902 0.2958 ( 3864 PWs) bands (ev): -9.0796 -9.0796 -8.9338 -8.9338 -2.9081 -2.9081 -2.1497 -2.1497 -1.7866 -1.7866 -1.5430 -1.5430 -0.3889 -0.3889 -0.0873 -0.0873 0.1090 0.1090 0.3601 0.3601 0.4827 0.4827 0.8295 0.8295 0.9469 0.9469 2.1528 2.1528 2.3275 2.3275 2.6995 2.6995 3.3702 3.3702 3.8705 3.8705 3.9082 3.9082 7.1622 7.1622 10.0486 10.0486 10.5797 10.5797 11.1940 11.1940 k = 0.5000 0.2902 0.2760 ( 3860 PWs) bands (ev): -9.0795 -9.0795 -8.9391 -8.9391 -2.9080 -2.9080 -2.1493 -2.1493 -1.7860 -1.7860 -1.5424 -1.5424 -0.3851 -0.3851 -0.0854 -0.0854 0.1134 0.1134 0.3593 0.3593 0.4857 0.4857 0.8409 0.8409 0.9490 0.9490 2.1726 2.1726 2.3432 2.3432 2.6938 2.6938 3.3744 3.3744 3.8166 3.8166 3.8763 3.8763 7.1226 7.1226 10.1554 10.1554 10.5869 10.5869 11.2605 11.2605 k = 0.5000 0.2902 0.2563 ( 3858 PWs) bands (ev): -9.0794 -9.0794 -8.9442 -8.9442 -2.9079 -2.9079 -2.1490 -2.1490 -1.7854 -1.7854 -1.5416 -1.5416 -0.3813 -0.3813 -0.0834 -0.0834 0.1181 0.1181 0.3586 0.3586 0.4889 0.4889 0.8529 0.8529 0.9518 0.9518 2.1946 2.1946 2.3577 2.3577 2.6854 2.6854 3.3778 3.3778 3.7619 3.7619 3.8438 3.8438 7.0844 7.0844 10.2493 10.2493 10.6049 10.6049 11.3334 11.3334 k = 0.5000 0.2902 0.2366 ( 3864 PWs) bands (ev): -9.0794 -9.0794 -8.9490 -8.9490 -2.9078 -2.9078 -2.1486 -2.1486 -1.7847 -1.7847 -1.5408 -1.5408 -0.3776 -0.3776 -0.0814 -0.0814 0.1230 0.1230 0.3581 0.3581 0.4922 0.4922 0.8653 0.8653 0.9557 0.9557 2.2187 2.2187 2.3709 2.3709 2.6744 2.6744 3.3802 3.3802 3.7095 3.7095 3.8091 3.8091 7.0482 7.0482 10.3228 10.3228 10.6402 10.6402 11.4124 11.4124 k = 0.5000 0.2902 0.2169 ( 3862 PWs) bands (ev): -9.0794 -9.0794 -8.9535 -8.9535 -2.9078 -2.9078 -2.1482 -2.1482 -1.7841 -1.7841 -1.5399 -1.5399 -0.3740 -0.3740 -0.0795 -0.0795 0.1281 0.1281 0.3577 0.3577 0.4955 0.4955 0.8775 0.8775 0.9609 0.9609 2.2446 2.2446 2.3828 2.3828 2.6609 2.6609 3.3814 3.3814 3.6609 3.6609 3.7723 3.7723 7.0143 7.0143 10.3714 10.3714 10.6966 10.6966 11.4967 11.4967 k = 0.5000 0.2902 0.1972 ( 3866 PWs) bands (ev): -9.0795 -9.0795 -8.9577 -8.9577 -2.9077 -2.9077 -2.1479 -2.1479 -1.7834 -1.7834 -1.5390 -1.5390 -0.3705 -0.3705 -0.0776 -0.0776 0.1332 0.1332 0.3573 0.3573 0.4987 0.4987 0.8888 0.8888 0.9679 0.9679 2.2720 2.2720 2.3932 2.3932 2.6453 2.6453 3.3810 3.3810 3.6171 3.6171 3.7339 3.7339 6.9828 6.9828 10.3988 10.3988 10.7697 10.7697 11.5850 11.5850 k = 0.5000 0.2902 0.1775 ( 3862 PWs) bands (ev): -9.0796 -9.0796 -8.9615 -8.9615 -2.9076 -2.9076 -2.1475 -2.1475 -1.7827 -1.7827 -1.5380 -1.5380 -0.3674 -0.3674 -0.0759 -0.0759 0.1381 0.1381 0.3570 0.3570 0.5019 0.5019 0.8986 0.8986 0.9769 0.9769 2.3003 2.3003 2.4023 2.4023 2.6280 2.6280 3.3787 3.3787 3.5790 3.5790 3.6947 3.6947 6.9540 6.9540 10.4132 10.4132 10.8511 10.8511 11.6755 11.6755 k = 0.5000 0.2902 0.1577 ( 3864 PWs) bands (ev): -9.0797 -9.0797 -8.9650 -8.9650 -2.9076 -2.9076 -2.1472 -2.1472 -1.7821 -1.7821 -1.5371 -1.5371 -0.3644 -0.3644 -0.0743 -0.0743 0.1429 0.1429 0.3568 0.3568 0.5049 0.5049 0.9066 0.9066 0.9881 0.9881 2.3286 2.3286 2.4102 2.4102 2.6098 2.6098 3.3739 3.3739 3.5472 3.5472 3.6554 3.6554 6.9281 6.9281 10.4205 10.4205 10.9347 10.9347 11.7656 11.7656 k = 0.5000 0.2902 0.1380 ( 3866 PWs) bands (ev): -9.0799 -9.0799 -8.9682 -8.9682 -2.9075 -2.9075 -2.1469 -2.1469 -1.7815 -1.7815 -1.5362 -1.5362 -0.3618 -0.3618 -0.0728 -0.0728 0.1474 0.1474 0.3567 0.3567 0.5077 0.5077 0.9127 0.9127 1.0009 1.0009 2.3547 2.3547 2.4180 2.4180 2.5919 2.5919 3.3664 3.3664 3.5220 3.5220 3.6173 3.6173 6.9051 6.9051 10.4242 10.4242 11.0170 11.0170 11.8522 11.8522 k = 0.5000 0.2902 0.1183 ( 3870 PWs) bands (ev): -9.0800 -9.0800 -8.9710 -8.9710 -2.9074 -2.9074 -2.1466 -2.1466 -1.7810 -1.7810 -1.5354 -1.5354 -0.3595 -0.3595 -0.0716 -0.0716 0.1515 0.1515 0.3565 0.3565 0.5102 0.5102 0.9172 0.9172 1.0146 1.0146 2.3750 2.3750 2.4285 2.4285 2.5755 2.5755 3.3560 3.3560 3.5033 3.5033 3.5814 3.5814 6.8852 6.8852 10.4259 10.4259 11.0959 11.0959 11.9318 11.9318 k = 0.5000 0.2902 0.0986 ( 3870 PWs) bands (ev): -9.0801 -9.0801 -8.9733 -8.9733 -2.9074 -2.9074 -2.1464 -2.1464 -1.7805 -1.7805 -1.5347 -1.5347 -0.3575 -0.3575 -0.0705 -0.0705 0.1551 0.1551 0.3564 0.3564 0.5125 0.5125 0.9206 0.9206 1.0282 1.0282 2.3849 2.3849 2.4452 2.4452 2.5615 2.5615 3.3435 3.3435 3.4903 3.4903 3.5490 3.5490 6.8683 6.8683 10.4267 10.4267 11.1699 11.1699 12.0005 12.0005 k = 0.5000 0.2902 0.0789 ( 3870 PWs) bands (ev): -9.0803 -9.0803 -8.9753 -8.9753 -2.9073 -2.9073 -2.1462 -2.1462 -1.7801 -1.7801 -1.5341 -1.5341 -0.3558 -0.3558 -0.0697 -0.0697 0.1581 0.1581 0.3564 0.3564 0.5144 0.5144 0.9229 0.9229 1.0408 1.0408 2.3863 2.3863 2.4658 2.4658 2.5506 2.5506 3.3299 3.3299 3.4816 3.4816 3.5212 3.5212 6.8545 6.8545 10.4269 10.4269 11.2372 11.2372 12.0543 12.0543 k = 0.5000 0.2902 0.0592 ( 3866 PWs) bands (ev): -9.0804 -9.0804 -8.9768 -8.9768 -2.9073 -2.9073 -2.1460 -2.1460 -1.7798 -1.7798 -1.5336 -1.5336 -0.3546 -0.3546 -0.0690 -0.0690 0.1606 0.1606 0.3563 0.3563 0.5159 0.5159 0.9246 0.9246 1.0516 1.0516 2.3833 2.3833 2.4857 2.4857 2.5430 2.5430 3.3169 3.3169 3.4760 3.4760 3.4990 3.4990 6.8437 6.8437 10.4269 10.4269 11.2953 11.2953 12.0907 12.0907 k = 0.5000 0.2902 0.0394 ( 3862 PWs) bands (ev): -9.0804 -9.0804 -8.9779 -8.9779 -2.9073 -2.9073 -2.1459 -2.1459 -1.7796 -1.7796 -1.5332 -1.5332 -0.3536 -0.3536 -0.0685 -0.0685 0.1623 0.1623 0.3563 0.3563 0.5170 0.5170 0.9257 0.9257 1.0599 1.0599 2.3792 2.3792 2.5018 2.5018 2.5381 2.5381 3.3060 3.3060 3.4724 3.4724 3.4831 3.4831 6.8361 6.8361 10.4268 10.4268 11.3410 11.3410 12.1102 12.1102 k = 0.5000 0.2902 0.0197 ( 3858 PWs) bands (ev): -9.0805 -9.0805 -8.9785 -8.9785 -2.9073 -2.9073 -2.1458 -2.1458 -1.7795 -1.7795 -1.5330 -1.5330 -0.3531 -0.3531 -0.0682 -0.0682 0.1634 0.1634 0.3562 0.3562 0.5177 0.5177 0.9264 0.9264 1.0651 1.0651 2.3760 2.3760 2.5122 2.5122 2.5354 2.5354 3.2987 3.2987 3.4700 3.4700 3.4741 3.4741 6.8315 6.8315 10.4268 10.4268 11.3707 11.3707 12.1174 12.1174 k = 0.5000 0.2902-0.0000 ( 3858 PWs) bands (ev): -9.0805 -9.0805 -8.9788 -8.9788 -2.9073 -2.9073 -2.1458 -2.1458 -1.7794 -1.7794 -1.5330 -1.5330 -0.3529 -0.3529 -0.0681 -0.0681 0.1638 0.1638 0.3562 0.3562 0.5179 0.5179 0.9266 0.9266 1.0669 1.0669 2.3748 2.3748 2.5158 2.5158 2.5346 2.5346 3.2962 3.2962 3.4684 3.4684 3.4719 3.4719 6.8299 6.8299 10.4267 10.4267 11.3811 11.3811 12.1189 12.1189 k = 0.0000 0.0000 0.9959 ( 3884 PWs) bands (ev): -9.1183 -9.1183 -8.7806 -8.7806 -2.9118 -2.9118 -2.1442 -2.1442 -1.7472 -1.7472 -1.4396 -1.4396 -0.3105 -0.3105 -0.1736 -0.1736 0.3096 0.3096 0.5352 0.5352 0.6837 0.6837 0.7690 0.7690 1.5923 1.5923 1.6779 1.6779 2.5444 2.5444 2.5632 2.5632 2.7347 2.7347 2.7797 2.7797 3.1199 3.1199 7.3088 7.3088 9.8392 9.8392 10.7434 10.7434 11.0040 11.0040 k = 0.0167 0.0097 0.9959 ( 3888 PWs) bands (ev): -9.1182 -9.1182 -8.7807 -8.7807 -2.9114 -2.9114 -2.1442 -2.1442 -1.7473 -1.7473 -1.4396 -1.4396 -0.3109 -0.3109 -0.1728 -0.1728 0.3090 0.3090 0.5346 0.5346 0.6827 0.6827 0.7682 0.7682 1.5938 1.5938 1.6801 1.6801 2.5217 2.5217 2.5842 2.5842 2.6762 2.6762 2.8413 2.8413 3.1202 3.1202 7.3009 7.3009 9.8404 9.8404 10.7419 10.7419 11.0110 11.0110 k = 0.0333 0.0193 0.9959 ( 3888 PWs) bands (ev): -9.1180 -9.1180 -8.7811 -8.7811 -2.9101 -2.9101 -2.1443 -2.1443 -1.7474 -1.7474 -1.4397 -1.4397 -0.3118 -0.3118 -0.1704 -0.1704 0.3071 0.3071 0.5328 0.5328 0.6797 0.6797 0.7660 0.7660 1.5984 1.5984 1.6866 1.6866 2.4910 2.4910 2.5897 2.5897 2.6250 2.6250 2.9213 2.9213 3.1222 3.1222 7.2778 7.2778 9.8438 9.8438 10.7377 10.7377 11.0313 11.0313 k = 0.0500 0.0290 0.9959 ( 3882 PWs) bands (ev): -9.1175 -9.1175 -8.7816 -8.7816 -2.9082 -2.9082 -2.1443 -2.1443 -1.7475 -1.7475 -1.4399 -1.4399 -0.3134 -0.3134 -0.1666 -0.1666 0.3040 0.3040 0.5298 0.5298 0.6752 0.6752 0.7623 0.7623 1.6059 1.6059 1.6973 1.6973 2.4589 2.4589 2.5246 2.5246 2.6468 2.6468 2.9966 2.9966 3.1308 3.1308 7.2404 7.2404 9.8495 9.8495 10.7309 10.7309 11.0636 11.0636 k = 0.0667 0.0387 0.9959 ( 3886 PWs) bands (ev): -9.1169 -9.1169 -8.7824 -8.7824 -2.9055 -2.9055 -2.1444 -2.1444 -1.7477 -1.7477 -1.4402 -1.4402 -0.3153 -0.3153 -0.1615 -0.1615 0.2996 0.2996 0.5256 0.5256 0.6696 0.6696 0.7574 0.7574 1.6162 1.6162 1.7117 1.7117 2.4256 2.4256 2.4574 2.4574 2.6742 2.6742 3.0486 3.0486 3.1633 3.1633 7.1906 7.1906 9.8572 9.8572 10.7219 10.7219 11.1058 11.1058 k = 0.0833 0.0484 0.9959 ( 3876 PWs) bands (ev): -9.1162 -9.1162 -8.7833 -8.7833 -2.9023 -2.9023 -2.1445 -2.1445 -1.7480 -1.7480 -1.4405 -1.4405 -0.3176 -0.3176 -0.1553 -0.1553 0.2938 0.2938 0.5203 0.5203 0.6634 0.6634 0.7516 0.7516 1.6293 1.6293 1.7295 1.7295 2.3856 2.3856 2.3995 2.3995 2.7017 2.7017 3.0650 3.0650 3.2306 3.2306 7.1305 7.1305 9.8669 9.8669 10.7109 10.7109 11.1555 11.1555 k = 0.1000 0.0580 0.9959 ( 3872 PWs) bands (ev): -9.1154 -9.1154 -8.7844 -8.7844 -2.8986 -2.8986 -2.1446 -2.1446 -1.7483 -1.7483 -1.4408 -1.4408 -0.3200 -0.3200 -0.1483 -0.1483 0.2868 0.2868 0.5141 0.5141 0.6573 0.6573 0.7451 0.7451 1.6449 1.6449 1.7501 1.7501 2.3284 2.3284 2.3619 2.3619 2.7286 2.7286 3.0648 3.0648 3.3128 3.3128 7.0627 7.0627 9.8782 9.8782 10.6983 10.6983 11.2100 11.2100 k = 0.1167 0.0677 0.9959 ( 3872 PWs) bands (ev): -9.1145 -9.1145 -8.7855 -8.7855 -2.8947 -2.8947 -2.1447 -2.1447 -1.7486 -1.7486 -1.4412 -1.4412 -0.3224 -0.3224 -0.1407 -0.1407 0.2785 0.2785 0.5073 0.5073 0.6517 0.6517 0.7382 0.7382 1.6628 1.6628 1.7733 1.7733 2.2717 2.2717 2.3273 2.3273 2.7549 2.7549 3.0586 3.0586 3.3979 3.3979 6.9900 6.9900 9.8908 9.8908 10.6844 10.6844 11.2664 11.2664 k = 0.1333 0.0774 0.9959 ( 3868 PWs) bands (ev): -9.1136 -9.1136 -8.7867 -8.7867 -2.8906 -2.8906 -2.1449 -2.1449 -1.7489 -1.7489 -1.4416 -1.4416 -0.3247 -0.3247 -0.1327 -0.1327 0.2692 0.2692 0.5004 0.5004 0.6467 0.6467 0.7313 0.7313 1.6828 1.6828 1.7983 1.7983 2.2185 2.2185 2.2928 2.2928 2.7807 2.7807 3.0493 3.0493 3.4815 3.4815 6.9154 6.9154 9.9042 9.9042 10.6697 10.6697 11.3221 11.3221 k = 0.1500 0.0871 0.9959 ( 3860 PWs) bands (ev): -9.1126 -9.1126 -8.7878 -8.7878 -2.8866 -2.8866 -2.1450 -2.1450 -1.7492 -1.7492 -1.4420 -1.4420 -0.3268 -0.3268 -0.1246 -0.1246 0.2593 0.2593 0.4937 0.4937 0.6426 0.6426 0.7246 0.7246 1.7046 1.7046 1.8247 1.8247 2.1692 2.1692 2.2581 2.2581 2.8057 2.8057 3.0379 3.0379 3.5609 3.5609 6.8417 6.8417 9.9179 9.9179 10.6548 10.6548 11.3747 11.3747 k = 0.1667 0.0967 0.9959 ( 3856 PWs) bands (ev): -9.1118 -9.1118 -8.7889 -8.7889 -2.8829 -2.8829 -2.1451 -2.1451 -1.7495 -1.7495 -1.4424 -1.4424 -0.3288 -0.3288 -0.1168 -0.1168 0.2491 0.2491 0.4875 0.4875 0.6393 0.6393 0.7184 0.7184 1.7280 1.7280 1.8516 1.8516 2.1244 2.1244 2.2234 2.2234 2.8300 2.8300 3.0248 3.0248 3.6338 3.6338 6.7722 6.7722 9.9314 9.9314 10.6402 10.6402 11.4220 11.4220 k = 0.1833 0.1064 0.9959 ( 3846 PWs) bands (ev): -9.1110 -9.1110 -8.7899 -8.7899 -2.8796 -2.8796 -2.1453 -2.1453 -1.7498 -1.7498 -1.4427 -1.4427 -0.3304 -0.3304 -0.1096 -0.1096 0.2394 0.2394 0.4822 0.4822 0.6368 0.6368 0.7130 0.7130 1.7525 1.7525 1.8776 1.8776 2.0852 2.0852 2.1889 2.1889 2.8536 2.8536 3.0102 3.0102 3.6979 3.6979 6.7098 6.7098 9.9438 9.9438 10.6268 10.6268 11.4625 11.4625 k = 0.2000 0.1161 0.9959 ( 3848 PWs) bands (ev): -9.1104 -9.1104 -8.7907 -8.7907 -2.8768 -2.8768 -2.1454 -2.1454 -1.7500 -1.7500 -1.4430 -1.4430 -0.3317 -0.3317 -0.1034 -0.1034 0.2309 0.2309 0.4780 0.4780 0.6350 0.6350 0.7085 0.7085 1.7776 1.7776 1.9000 1.9000 2.0543 2.0543 2.1548 2.1548 2.8764 2.8764 2.9943 2.9943 3.7509 3.7509 6.6574 6.6574 9.9545 9.9545 10.6152 10.6152 11.4948 11.4948 k = 0.2167 0.1258 0.9959 ( 3858 PWs) bands (ev): -9.1099 -9.1099 -8.7913 -8.7913 -2.8747 -2.8747 -2.1455 -2.1455 -1.7501 -1.7501 -1.4432 -1.4432 -0.3327 -0.3327 -0.0986 -0.0986 0.2241 0.2241 0.4749 0.4749 0.6337 0.6337 0.7052 0.7052 1.8021 1.8021 1.9129 1.9129 2.0378 2.0378 2.1216 2.1216 2.8984 2.8984 2.9772 2.9772 3.7906 3.7906 6.6177 6.6177 9.9628 9.9628 10.6063 10.6063 11.5183 11.5183 k = 0.2333 0.1354 0.9959 ( 3858 PWs) bands (ev): -9.1096 -9.1096 -8.7916 -8.7916 -2.8734 -2.8734 -2.1455 -2.1455 -1.7502 -1.7502 -1.4434 -1.4434 -0.3332 -0.3332 -0.0955 -0.0955 0.2198 0.2198 0.4731 0.4731 0.6330 0.6330 0.7032 0.7032 1.8227 1.8227 1.9124 1.9124 2.0416 2.0416 2.0902 2.0902 2.9196 2.9196 2.9590 2.9590 3.8152 3.8152 6.5930 6.5930 9.9680 9.9680 10.6006 10.6006 11.5325 11.5325 k = 0.2500 0.1451 0.9959 ( 3860 PWs) bands (ev): -9.1095 -9.1095 -8.7918 -8.7918 -2.8730 -2.8730 -2.1456 -2.1456 -1.7503 -1.7503 -1.4434 -1.4434 -0.3334 -0.3334 -0.0945 -0.0945 0.2183 0.2183 0.4724 0.4724 0.6328 0.6328 0.7025 0.7025 1.8319 1.8319 1.9088 1.9088 2.0582 2.0582 2.0657 2.0657 2.9397 2.9397 2.9399 2.9399 3.8236 3.8236 6.5846 6.5846 9.9698 9.9698 10.5987 10.5987 11.5373 11.5373 Writing output data file HgCl.save init_run : 0.39s CPU 0.69s WALL ( 1 calls) electrons : 239.97s CPU 243.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.12s WALL ( 1 calls) potinit : 0.05s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 239.96s CPU 243.36s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.10s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 327 calls) cegterg : 224.91s CPU 227.11s WALL ( 570 calls) Called by sum_band: Called by *egterg: h_psi : 168.88s CPU 170.66s WALL ( 8322 calls) s_psi : 6.12s CPU 6.17s WALL ( 8322 calls) g_psi : 0.22s CPU 0.28s WALL ( 7425 calls) cdiaghg : 44.38s CPU 45.09s WALL ( 7752 calls) cegterg:over : 6.58s CPU 6.46s WALL ( 7425 calls) cegterg:upda : 5.08s CPU 5.03s WALL ( 7425 calls) cegterg:last : 3.27s CPU 3.35s WALL ( 1849 calls) cdiaghg:chol : 2.62s CPU 2.61s WALL ( 7752 calls) cdiaghg:inve : 1.48s CPU 1.62s WALL ( 7752 calls) cdiaghg:para : 2.77s CPU 2.73s WALL ( 15504 calls) Called by h_psi: h_psi:vloc : 154.54s CPU 156.29s WALL ( 8322 calls) h_psi:vnl : 14.03s CPU 14.10s WALL ( 8322 calls) add_vuspsi : 7.25s CPU 7.25s WALL ( 8322 calls) General routines calbec : 6.76s CPU 6.82s WALL ( 8322 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 140.84s CPU 142.10s WALL ( 971820 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.19s WALL ( 654 calls) Parallel routines fft_scatter : 43.72s CPU 44.47s WALL ( 971843 calls) PWSCF : 4m14.21s CPU 4m41.26s WALL This run was terminated on: 17:10:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=