Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:57:15 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: ./Li5Br2N.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 138 138 38 3680 3680 536 Max 139 139 39 3681 3681 537 Sum 4975 4975 1375 132487 132487 19315 bravais-lattice index = 14 lattice parameter (alat) = 13.0659 a.u. unit-cell volume = 938.9298 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.065926 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.840805 celldm(5)= -0.618707 celldm(6)= 0.459512 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.459512 0.888171 0.000000 ) a(3) = ( -0.618707 -0.626571 0.473932 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.517369 0.621479 ) b(2) = ( 0.000000 1.125909 1.488530 ) b(3) = ( 0.000000 0.000000 2.110009 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 351 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 2) = ( -0.0061615 0.0101251 0.0183432), wk = 0.0028490 k( 3) = ( -0.0123230 0.0202502 0.0366864), wk = 0.0028490 k( 4) = ( -0.0184846 0.0303753 0.0550296), wk = 0.0028490 k( 5) = ( -0.0246461 0.0405004 0.0733729), wk = 0.0028490 k( 6) = ( -0.0308076 0.0506255 0.0917161), wk = 0.0028490 k( 7) = ( -0.0369691 0.0607505 0.1100593), wk = 0.0028490 k( 8) = ( -0.0431306 0.0708756 0.1284025), wk = 0.0028490 k( 9) = ( -0.0492922 0.0810007 0.1467457), wk = 0.0028490 k( 10) = ( -0.0554537 0.0911258 0.1650889), wk = 0.0028490 k( 11) = ( -0.0616152 0.1012509 0.1834321), wk = 0.0028490 k( 12) = ( -0.0677767 0.1113760 0.2017753), wk = 0.0028490 k( 13) = ( -0.0739383 0.1215011 0.2201186), wk = 0.0028490 k( 14) = ( -0.0800998 0.1316262 0.2384618), wk = 0.0028490 k( 15) = ( -0.0862613 0.1417512 0.2568050), wk = 0.0028490 k( 16) = ( -0.0924228 0.1518763 0.2751482), wk = 0.0028490 k( 17) = ( -0.0985843 0.1620014 0.2934914), wk = 0.0028490 k( 18) = ( -0.1047459 0.1721265 0.3118346), wk = 0.0028490 k( 19) = ( -0.1109074 0.1822516 0.3301778), wk = 0.0028490 k( 20) = ( -0.1170689 0.1923767 0.3485210), wk = 0.0028490 k( 21) = ( -0.1232304 0.2025018 0.3668643), wk = 0.0028490 k( 22) = ( -0.1293920 0.2126269 0.3852075), wk = 0.0028490 k( 23) = ( -0.1355535 0.2227520 0.4035507), wk = 0.0028490 k( 24) = ( -0.1417150 0.2328770 0.4218939), wk = 0.0028490 k( 25) = ( -0.1478765 0.2430021 0.4402371), wk = 0.0028490 k( 26) = ( -0.1540380 0.2531272 0.4585803), wk = 0.0028490 k( 27) = ( -0.1601995 0.2632523 0.4769235), wk = 0.0028490 k( 28) = ( -0.1663611 0.2733774 0.4952668), wk = 0.0028490 k( 29) = ( -0.1725226 0.2835025 0.5136100), wk = 0.0028490 k( 30) = ( -0.1786841 0.2936276 0.5319532), wk = 0.0028490 k( 31) = ( -0.1848456 0.3037527 0.5502964), wk = 0.0028490 k( 32) = ( -0.1910072 0.3138778 0.5686396), wk = 0.0028490 k( 33) = ( -0.1971687 0.3240028 0.5869828), wk = 0.0028490 k( 34) = ( -0.2033302 0.3341279 0.6053260), wk = 0.0028490 k( 35) = ( -0.2094917 0.3442530 0.6236692), wk = 0.0028490 k( 36) = ( -0.2156532 0.3543781 0.6420125), wk = 0.0028490 k( 37) = ( -0.2218148 0.3645032 0.6603557), wk = 0.0028490 k( 38) = ( -0.2279763 0.3746283 0.6786989), wk = 0.0028490 k( 39) = ( -0.2341378 0.3847534 0.6970421), wk = 0.0028490 k( 40) = ( -0.2402993 0.3948785 0.7153853), wk = 0.0028490 k( 41) = ( -0.2464609 0.4050036 0.7337285), wk = 0.0028490 k( 42) = ( -0.2526224 0.4151286 0.7520717), wk = 0.0028490 k( 43) = ( -0.2587839 0.4252537 0.7704150), wk = 0.0028490 k( 44) = ( -0.2649454 0.4353788 0.7887582), wk = 0.0028490 k( 45) = ( -0.2711069 0.4455039 0.8071014), wk = 0.0028490 k( 46) = ( -0.2772685 0.4556290 0.8254446), wk = 0.0028490 k( 47) = ( -0.2772685 0.4556290 0.8254446), wk = 0.0028490 k( 48) = ( -0.2680341 0.4404543 0.8369226), wk = 0.0028490 k( 49) = ( -0.2587996 0.4252796 0.8484006), wk = 0.0028490 k( 50) = ( -0.2495652 0.4101049 0.8598786), wk = 0.0028490 k( 51) = ( -0.2403308 0.3949302 0.8713566), wk = 0.0028490 k( 52) = ( -0.2310964 0.3797555 0.8828346), wk = 0.0028490 k( 53) = ( -0.2218620 0.3645808 0.8943126), wk = 0.0028490 k( 54) = ( -0.2126276 0.3494061 0.9057905), wk = 0.0028490 k( 55) = ( -0.2033932 0.3342314 0.9172685), wk = 0.0028490 k( 56) = ( -0.1941587 0.3190567 0.9287465), wk = 0.0028490 k( 57) = ( -0.1849243 0.3038820 0.9402245), wk = 0.0028490 k( 58) = ( -0.1756899 0.2887073 0.9517025), wk = 0.0028490 k( 59) = ( -0.1664555 0.2735326 0.9631805), wk = 0.0028490 k( 60) = ( -0.1572211 0.2583579 0.9746585), wk = 0.0028490 k( 61) = ( -0.1479867 0.2431832 0.9861365), wk = 0.0028490 k( 62) = ( -0.1387523 0.2280085 0.9976144), wk = 0.0028490 k( 63) = ( -0.1295179 0.2128338 1.0090924), wk = 0.0028490 k( 64) = ( -0.1202835 0.1976591 1.0205704), wk = 0.0028490 k( 65) = ( -0.1110490 0.1824844 1.0320484), wk = 0.0028490 k( 66) = ( -0.1018146 0.1673097 1.0435264), wk = 0.0028490 k( 67) = ( -0.0925802 0.1521350 1.0550044), wk = 0.0028490 k( 68) = ( -0.0925802 0.1521350 1.0550044), wk = 0.0028490 k( 69) = ( -0.0822935 0.1352311 1.0550044), wk = 0.0028490 k( 70) = ( -0.0720068 0.1183272 1.0550044), wk = 0.0028490 k( 71) = ( -0.0617202 0.1014233 1.0550044), wk = 0.0028490 k( 72) = ( -0.0514335 0.0845194 1.0550044), wk = 0.0028490 k( 73) = ( -0.0411468 0.0676156 1.0550044), wk = 0.0028490 k( 74) = ( -0.0308601 0.0507117 1.0550044), wk = 0.0028490 k( 75) = ( -0.0205734 0.0338078 1.0550044), wk = 0.0028490 k( 76) = ( -0.0102867 0.0169039 1.0550044), wk = 0.0028490 k( 77) = ( 0.0000000 0.0000000 1.0550044), wk = 0.0028490 k( 78) = ( 0.0000000 0.0000000 1.0550044), wk = 0.0028490 k( 79) = ( 0.0178571 0.0108668 1.0550044), wk = 0.0028490 k( 80) = ( 0.0357143 0.0217336 1.0550044), wk = 0.0028490 k( 81) = ( 0.0535714 0.0326004 1.0550044), wk = 0.0028490 k( 82) = ( 0.0714286 0.0434671 1.0550044), wk = 0.0028490 k( 83) = ( 0.0892857 0.0543339 1.0550044), wk = 0.0028490 k( 84) = ( 0.1071429 0.0652007 1.0550044), wk = 0.0028490 k( 85) = ( 0.1250000 0.0760675 1.0550044), wk = 0.0028490 k( 86) = ( 0.1428571 0.0869343 1.0550044), wk = 0.0028490 k( 87) = ( 0.1607143 0.0978011 1.0550044), wk = 0.0028490 k( 88) = ( 0.1785714 0.1086679 1.0550044), wk = 0.0028490 k( 89) = ( 0.1964286 0.1195346 1.0550044), wk = 0.0028490 k( 90) = ( 0.2142857 0.1304014 1.0550044), wk = 0.0028490 k( 91) = ( 0.2321429 0.1412682 1.0550044), wk = 0.0028490 k( 92) = ( 0.2500000 0.1521350 1.0550044), wk = 0.0028490 k( 93) = ( 0.2500000 0.1521350 1.0550044), wk = 0.0028490 k( 94) = ( 0.2407407 0.1673505 1.0434955), wk = 0.0028490 k( 95) = ( 0.2314815 0.1825661 1.0319866), wk = 0.0028490 k( 96) = ( 0.2222222 0.1977816 1.0204778), wk = 0.0028490 k( 97) = ( 0.2129630 0.2129971 1.0089689), wk = 0.0028490 k( 98) = ( 0.2037037 0.2282127 0.9974600), wk = 0.0028490 k( 99) = ( 0.1944444 0.2434282 0.9859511), wk = 0.0028490 k( 100) = ( 0.1851852 0.2586437 0.9744423), wk = 0.0028490 k( 101) = ( 0.1759259 0.2738592 0.9629334), wk = 0.0028490 k( 102) = ( 0.1666667 0.2890748 0.9514245), wk = 0.0028490 k( 103) = ( 0.1574074 0.3042903 0.9399157), wk = 0.0028490 k( 104) = ( 0.1481482 0.3195058 0.9284068), wk = 0.0028490 k( 105) = ( 0.1388889 0.3347214 0.9168979), wk = 0.0028490 k( 106) = ( 0.1296296 0.3499369 0.9053890), wk = 0.0028490 k( 107) = ( 0.1203704 0.3651524 0.8938802), wk = 0.0028490 k( 108) = ( 0.1111111 0.3803680 0.8823713), wk = 0.0028490 k( 109) = ( 0.1018518 0.3955835 0.8708624), wk = 0.0028490 k( 110) = ( 0.0925926 0.4107990 0.8593535), wk = 0.0028490 k( 111) = ( 0.0833333 0.4260146 0.8478447), wk = 0.0028490 k( 112) = ( 0.0740741 0.4412301 0.8363358), wk = 0.0028490 k( 113) = ( 0.0648148 0.4564456 0.8248269), wk = 0.0028490 k( 114) = ( 0.0555556 0.4716612 0.8133180), wk = 0.0028490 k( 115) = ( 0.0462963 0.4868767 0.8018092), wk = 0.0028490 k( 116) = ( 0.0370370 0.5020922 0.7903003), wk = 0.0028490 k( 117) = ( 0.0277778 0.5173078 0.7787914), wk = 0.0028490 k( 118) = ( 0.0185185 0.5325233 0.7672825), wk = 0.0028490 k( 119) = ( 0.0092593 0.5477388 0.7557737), wk = 0.0028490 k( 120) = ( 0.0000000 0.5629544 0.7442648), wk = 0.0028490 k( 121) = ( 0.0000000 0.5629544 0.7442648), wk = 0.0028490 k( 122) = ( 0.0184846 0.5701094 0.7388528), wk = 0.0028490 k( 123) = ( 0.0369691 0.5772644 0.7334408), wk = 0.0028490 k( 124) = ( 0.0554537 0.5844194 0.7280288), wk = 0.0028490 k( 125) = ( 0.0739383 0.5915744 0.7226168), wk = 0.0028490 k( 126) = ( 0.0924228 0.5987295 0.7172049), wk = 0.0028490 k( 127) = ( 0.1109074 0.6058845 0.7117929), wk = 0.0028490 k( 128) = ( 0.1293920 0.6130395 0.7063809), wk = 0.0028490 k( 129) = ( 0.1478765 0.6201945 0.7009689), wk = 0.0028490 k( 130) = ( 0.1663611 0.6273496 0.6955569), wk = 0.0028490 k( 131) = ( 0.1848456 0.6345046 0.6901449), wk = 0.0028490 k( 132) = ( 0.2033302 0.6416596 0.6847329), wk = 0.0028490 k( 133) = ( 0.2218148 0.6488146 0.6793209), wk = 0.0028490 k( 134) = ( 0.2402993 0.6559697 0.6739090), wk = 0.0028490 k( 135) = ( 0.2587839 0.6631247 0.6684970), wk = 0.0028490 k( 136) = ( 0.2772685 0.6702797 0.6630850), wk = 0.0028490 k( 137) = ( 0.2772685 0.6702797 0.6630850), wk = 0.0028490 k( 138) = ( 0.2834554 0.6601128 0.6446660), wk = 0.0028490 k( 139) = ( 0.2896424 0.6499458 0.6262469), wk = 0.0028490 k( 140) = ( 0.2958294 0.6397789 0.6078279), wk = 0.0028490 k( 141) = ( 0.3020164 0.6296120 0.5894089), wk = 0.0028490 k( 142) = ( 0.3082034 0.6194450 0.5709899), wk = 0.0028490 k( 143) = ( 0.3143904 0.6092781 0.5525708), wk = 0.0028490 k( 144) = ( 0.3205774 0.5991111 0.5341518), wk = 0.0028490 k( 145) = ( 0.3267644 0.5889442 0.5157328), wk = 0.0028490 k( 146) = ( 0.3329513 0.5787773 0.4973137), wk = 0.0028490 k( 147) = ( 0.3391383 0.5686103 0.4788947), wk = 0.0028490 k( 148) = ( 0.3453253 0.5584434 0.4604757), wk = 0.0028490 k( 149) = ( 0.3515123 0.5482765 0.4420567), wk = 0.0028490 k( 150) = ( 0.3576993 0.5381095 0.4236376), wk = 0.0028490 k( 151) = ( 0.3638863 0.5279426 0.4052186), wk = 0.0028490 k( 152) = ( 0.3700733 0.5177756 0.3867996), wk = 0.0028490 k( 153) = ( 0.3762603 0.5076087 0.3683806), wk = 0.0028490 k( 154) = ( 0.3824472 0.4974418 0.3499615), wk = 0.0028490 k( 155) = ( 0.3886342 0.4872748 0.3315425), wk = 0.0028490 k( 156) = ( 0.3948212 0.4771079 0.3131235), wk = 0.0028490 k( 157) = ( 0.4010082 0.4669410 0.2947044), wk = 0.0028490 k( 158) = ( 0.4071952 0.4567740 0.2762854), wk = 0.0028490 k( 159) = ( 0.4133822 0.4466071 0.2578664), wk = 0.0028490 k( 160) = ( 0.4195692 0.4364402 0.2394474), wk = 0.0028490 k( 161) = ( 0.4257561 0.4262732 0.2210283), wk = 0.0028490 k( 162) = ( 0.4319431 0.4161063 0.2026093), wk = 0.0028490 k( 163) = ( 0.4381301 0.4059393 0.1841903), wk = 0.0028490 k( 164) = ( 0.4443171 0.3957724 0.1657713), wk = 0.0028490 k( 165) = ( 0.4505041 0.3856055 0.1473522), wk = 0.0028490 k( 166) = ( 0.4566911 0.3754385 0.1289332), wk = 0.0028490 k( 167) = ( 0.4628781 0.3652716 0.1105142), wk = 0.0028490 k( 168) = ( 0.4690651 0.3551047 0.0920951), wk = 0.0028490 k( 169) = ( 0.4752520 0.3449377 0.0736761), wk = 0.0028490 k( 170) = ( 0.4814390 0.3347708 0.0552571), wk = 0.0028490 k( 171) = ( 0.4876260 0.3246039 0.0368380), wk = 0.0028490 k( 172) = ( 0.4938130 0.3144369 0.0184190), wk = 0.0028490 k( 173) = ( 0.5000000 0.3042700 0.0000000), wk = 0.0028490 k( 174) = ( 0.5000000 0.3042700 0.0000000), wk = 0.0028490 k( 175) = ( 0.4814815 0.2930007 0.0000000), wk = 0.0028490 k( 176) = ( 0.4629630 0.2817315 0.0000000), wk = 0.0028490 k( 177) = ( 0.4444444 0.2704622 0.0000000), wk = 0.0028490 k( 178) = ( 0.4259259 0.2591930 0.0000000), wk = 0.0028490 k( 179) = ( 0.4074074 0.2479237 0.0000000), wk = 0.0028490 k( 180) = ( 0.3888889 0.2366544 0.0000000), wk = 0.0028490 k( 181) = ( 0.3703704 0.2253852 0.0000000), wk = 0.0028490 k( 182) = ( 0.3518519 0.2141159 0.0000000), wk = 0.0028490 k( 183) = ( 0.3333333 0.2028467 0.0000000), wk = 0.0028490 k( 184) = ( 0.3148148 0.1915774 0.0000000), wk = 0.0028490 k( 185) = ( 0.2962963 0.1803081 0.0000000), wk = 0.0028490 k( 186) = ( 0.2777778 0.1690389 0.0000000), wk = 0.0028490 k( 187) = ( 0.2592593 0.1577696 0.0000000), wk = 0.0028490 k( 188) = ( 0.2407407 0.1465004 0.0000000), wk = 0.0028490 k( 189) = ( 0.2222222 0.1352311 0.0000000), wk = 0.0028490 k( 190) = ( 0.2037037 0.1239618 0.0000000), wk = 0.0028490 k( 191) = ( 0.1851852 0.1126926 0.0000000), wk = 0.0028490 k( 192) = ( 0.1666667 0.1014233 0.0000000), wk = 0.0028490 k( 193) = ( 0.1481482 0.0901541 0.0000000), wk = 0.0028490 k( 194) = ( 0.1296296 0.0788848 0.0000000), wk = 0.0028490 k( 195) = ( 0.1111111 0.0676156 0.0000000), wk = 0.0028490 k( 196) = ( 0.0925926 0.0563463 0.0000000), wk = 0.0028490 k( 197) = ( 0.0740741 0.0450770 0.0000000), wk = 0.0028490 k( 198) = ( 0.0555556 0.0338078 0.0000000), wk = 0.0028490 k( 199) = ( 0.0370370 0.0225385 0.0000000), wk = 0.0028490 k( 200) = ( 0.0185185 0.0112693 0.0000000), wk = 0.0028490 k( 201) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 202) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 203) = ( 0.0095549 -0.0157014 0.0118763), wk = 0.0028490 k( 204) = ( 0.0191098 -0.0314027 0.0237527), wk = 0.0028490 k( 205) = ( 0.0286647 -0.0471041 0.0356290), wk = 0.0028490 k( 206) = ( 0.0382196 -0.0628054 0.0475054), wk = 0.0028490 k( 207) = ( 0.0477745 -0.0785068 0.0593817), wk = 0.0028490 k( 208) = ( 0.0573294 -0.0942081 0.0712581), wk = 0.0028490 k( 209) = ( 0.0668843 -0.1099095 0.0831344), wk = 0.0028490 k( 210) = ( 0.0764392 -0.1256108 0.0950108), wk = 0.0028490 k( 211) = ( 0.0859941 -0.1413122 0.1068871), wk = 0.0028490 k( 212) = ( 0.0955490 -0.1570135 0.1187635), wk = 0.0028490 k( 213) = ( 0.1051039 -0.1727149 0.1306398), wk = 0.0028490 k( 214) = ( 0.1146588 -0.1884163 0.1425161), wk = 0.0028490 k( 215) = ( 0.1242137 -0.2041176 0.1543925), wk = 0.0028490 k( 216) = ( 0.1337686 -0.2198190 0.1662688), wk = 0.0028490 k( 217) = ( 0.1433235 -0.2355203 0.1781452), wk = 0.0028490 k( 218) = ( 0.1528784 -0.2512217 0.1900215), wk = 0.0028490 k( 219) = ( 0.1624333 -0.2669230 0.2018979), wk = 0.0028490 k( 220) = ( 0.1719882 -0.2826244 0.2137742), wk = 0.0028490 k( 221) = ( 0.1815431 -0.2983257 0.2256506), wk = 0.0028490 k( 222) = ( 0.1910980 -0.3140271 0.2375269), wk = 0.0028490 k( 223) = ( 0.2006529 -0.3297284 0.2494033), wk = 0.0028490 k( 224) = ( 0.2102078 -0.3454298 0.2612796), wk = 0.0028490 k( 225) = ( 0.2197628 -0.3611312 0.2731560), wk = 0.0028490 k( 226) = ( 0.2293177 -0.3768325 0.2850323), wk = 0.0028490 k( 227) = ( 0.2388725 -0.3925339 0.2969086), wk = 0.0028490 k( 228) = ( 0.2484274 -0.4082352 0.3087850), wk = 0.0028490 k( 229) = ( 0.2579824 -0.4239366 0.3206613), wk = 0.0028490 k( 230) = ( 0.2675373 -0.4396379 0.3325377), wk = 0.0028490 k( 231) = ( 0.2770922 -0.4553393 0.3444140), wk = 0.0028490 k( 232) = ( 0.2866471 -0.4710406 0.3562904), wk = 0.0028490 k( 233) = ( 0.2962020 -0.4867420 0.3681667), wk = 0.0028490 k( 234) = ( 0.3057569 -0.5024433 0.3800431), wk = 0.0028490 k( 235) = ( 0.3153118 -0.5181447 0.3919194), wk = 0.0028490 k( 236) = ( 0.3153118 -0.5181447 0.3919194), wk = 0.0028490 k( 237) = ( 0.3276243 -0.5008474 0.3865074), wk = 0.0028490 k( 238) = ( 0.3399369 -0.4835500 0.3810954), wk = 0.0028490 k( 239) = ( 0.3522494 -0.4662526 0.3756834), wk = 0.0028490 k( 240) = ( 0.3645620 -0.4489553 0.3702715), wk = 0.0028490 k( 241) = ( 0.3768745 -0.4316579 0.3648595), wk = 0.0028490 k( 242) = ( 0.3891871 -0.4143606 0.3594475), wk = 0.0028490 k( 243) = ( 0.4014996 -0.3970632 0.3540355), wk = 0.0028490 k( 244) = ( 0.4138122 -0.3797659 0.3486235), wk = 0.0028490 k( 245) = ( 0.4261247 -0.3624685 0.3432115), wk = 0.0028490 k( 246) = ( 0.4384373 -0.3451711 0.3377995), wk = 0.0028490 k( 247) = ( 0.4507498 -0.3278738 0.3323875), wk = 0.0028490 k( 248) = ( 0.4630624 -0.3105764 0.3269756), wk = 0.0028490 k( 249) = ( 0.4753749 -0.2932791 0.3215636), wk = 0.0028490 k( 250) = ( 0.4876875 -0.2759817 0.3161516), wk = 0.0028490 k( 251) = ( 0.5000000 -0.2586844 0.3107396), wk = 0.0028490 k( 252) = ( 0.5000000 -0.2586844 0.3107396), wk = 0.0028490 k( 253) = ( 0.4939024 -0.2486644 0.3288924), wk = 0.0028490 k( 254) = ( 0.4878049 -0.2386444 0.3470452), wk = 0.0028490 k( 255) = ( 0.4817073 -0.2286244 0.3651980), wk = 0.0028490 k( 256) = ( 0.4756098 -0.2186044 0.3833508), wk = 0.0028490 k( 257) = ( 0.4695122 -0.2085845 0.4015036), wk = 0.0028490 k( 258) = ( 0.4634146 -0.1985645 0.4196564), wk = 0.0028490 k( 259) = ( 0.4573171 -0.1885445 0.4378092), wk = 0.0028490 k( 260) = ( 0.4512195 -0.1785245 0.4559620), wk = 0.0028490 k( 261) = ( 0.4451219 -0.1685045 0.4741148), wk = 0.0028490 k( 262) = ( 0.4390244 -0.1584845 0.4922676), wk = 0.0028490 k( 263) = ( 0.4329268 -0.1484645 0.5104204), wk = 0.0028490 k( 264) = ( 0.4268293 -0.1384446 0.5285732), wk = 0.0028490 k( 265) = ( 0.4207317 -0.1284246 0.5467260), wk = 0.0028490 k( 266) = ( 0.4146341 -0.1184046 0.5648788), wk = 0.0028490 k( 267) = ( 0.4085366 -0.1083846 0.5830316), wk = 0.0028490 k( 268) = ( 0.4024390 -0.0983646 0.6011844), wk = 0.0028490 k( 269) = ( 0.3963415 -0.0883446 0.6193372), wk = 0.0028490 k( 270) = ( 0.3902439 -0.0783246 0.6374900), wk = 0.0028490 k( 271) = ( 0.3841463 -0.0683047 0.6556428), wk = 0.0028490 k( 272) = ( 0.3780488 -0.0582847 0.6737956), wk = 0.0028490 k( 273) = ( 0.3719512 -0.0482647 0.6919484), wk = 0.0028490 k( 274) = ( 0.3658537 -0.0382447 0.7101012), wk = 0.0028490 k( 275) = ( 0.3597561 -0.0282247 0.7282540), wk = 0.0028490 k( 276) = ( 0.3536585 -0.0182047 0.7464068), wk = 0.0028490 k( 277) = ( 0.3475610 -0.0081848 0.7645596), wk = 0.0028490 k( 278) = ( 0.3414634 0.0018352 0.7827124), wk = 0.0028490 k( 279) = ( 0.3353659 0.0118552 0.8008652), wk = 0.0028490 k( 280) = ( 0.3292683 0.0218752 0.8190180), wk = 0.0028490 k( 281) = ( 0.3231707 0.0318952 0.8371708), wk = 0.0028490 k( 282) = ( 0.3170732 0.0419152 0.8553236), wk = 0.0028490 k( 283) = ( 0.3109756 0.0519351 0.8734764), wk = 0.0028490 k( 284) = ( 0.3048781 0.0619551 0.8916292), wk = 0.0028490 k( 285) = ( 0.2987805 0.0719751 0.9097820), wk = 0.0028490 k( 286) = ( 0.2926829 0.0819951 0.9279348), wk = 0.0028490 k( 287) = ( 0.2865854 0.0920151 0.9460876), wk = 0.0028490 k( 288) = ( 0.2804878 0.1020351 0.9642404), wk = 0.0028490 k( 289) = ( 0.2743902 0.1120551 0.9823932), wk = 0.0028490 k( 290) = ( 0.2682927 0.1220750 1.0005460), wk = 0.0028490 k( 291) = ( 0.2621951 0.1320950 1.0186988), wk = 0.0028490 k( 292) = ( 0.2560976 0.1421150 1.0368516), wk = 0.0028490 k( 293) = ( 0.2500000 0.1521350 1.0550044), wk = 0.0028490 k( 294) = ( 0.0925802 -0.1521350 1.0550044), wk = 0.0028490 k( 295) = ( 0.0987672 -0.1623019 1.0365854), wk = 0.0028490 k( 296) = ( 0.1049542 -0.1724689 1.0181663), wk = 0.0028490 k( 297) = ( 0.1111412 -0.1826358 0.9997473), wk = 0.0028490 k( 298) = ( 0.1173282 -0.1928027 0.9813283), wk = 0.0028490 k( 299) = ( 0.1235152 -0.2029697 0.9629093), wk = 0.0028490 k( 300) = ( 0.1297021 -0.2131366 0.9444902), wk = 0.0028490 k( 301) = ( 0.1358891 -0.2233035 0.9260712), wk = 0.0028490 k( 302) = ( 0.1420761 -0.2334705 0.9076522), wk = 0.0028490 k( 303) = ( 0.1482631 -0.2436374 0.8892331), wk = 0.0028490 k( 304) = ( 0.1544501 -0.2538044 0.8708141), wk = 0.0028490 k( 305) = ( 0.1606371 -0.2639713 0.8523951), wk = 0.0028490 k( 306) = ( 0.1668241 -0.2741382 0.8339761), wk = 0.0028490 k( 307) = ( 0.1730111 -0.2843052 0.8155570), wk = 0.0028490 k( 308) = ( 0.1791980 -0.2944721 0.7971380), wk = 0.0028490 k( 309) = ( 0.1853850 -0.3046390 0.7787190), wk = 0.0028490 k( 310) = ( 0.1915720 -0.3148060 0.7603000), wk = 0.0028490 k( 311) = ( 0.1977590 -0.3249729 0.7418809), wk = 0.0028490 k( 312) = ( 0.2039460 -0.3351399 0.7234619), wk = 0.0028490 k( 313) = ( 0.2101330 -0.3453068 0.7050429), wk = 0.0028490 k( 314) = ( 0.2163200 -0.3554737 0.6866238), wk = 0.0028490 k( 315) = ( 0.2225070 -0.3656407 0.6682048), wk = 0.0028490 k( 316) = ( 0.2286939 -0.3758076 0.6497858), wk = 0.0028490 k( 317) = ( 0.2348809 -0.3859745 0.6313668), wk = 0.0028490 k( 318) = ( 0.2410679 -0.3961415 0.6129477), wk = 0.0028490 k( 319) = ( 0.2472549 -0.4063084 0.5945287), wk = 0.0028490 k( 320) = ( 0.2534419 -0.4164753 0.5761097), wk = 0.0028490 k( 321) = ( 0.2596289 -0.4266423 0.5576907), wk = 0.0028490 k( 322) = ( 0.2658159 -0.4368092 0.5392716), wk = 0.0028490 k( 323) = ( 0.2720029 -0.4469762 0.5208526), wk = 0.0028490 k( 324) = ( 0.2781898 -0.4571431 0.5024336), wk = 0.0028490 k( 325) = ( 0.2843768 -0.4673100 0.4840145), wk = 0.0028490 k( 326) = ( 0.2905638 -0.4774770 0.4655955), wk = 0.0028490 k( 327) = ( 0.2967508 -0.4876439 0.4471765), wk = 0.0028490 k( 328) = ( 0.3029378 -0.4978108 0.4287575), wk = 0.0028490 k( 329) = ( 0.3091248 -0.5079778 0.4103384), wk = 0.0028490 k( 330) = ( 0.3153118 -0.5181447 0.3919194), wk = 0.0028490 k( 331) = ( 0.6846882 0.0007760 0.2295598), wk = 0.0028490 k( 332) = ( 0.6754538 0.0159507 0.2180818), wk = 0.0028490 k( 333) = ( 0.6662194 0.0311254 0.2066038), wk = 0.0028490 k( 334) = ( 0.6569850 0.0463001 0.1951258), wk = 0.0028490 k( 335) = ( 0.6477506 0.0614748 0.1836478), wk = 0.0028490 k( 336) = ( 0.6385162 0.0766495 0.1721698), wk = 0.0028490 k( 337) = ( 0.6292818 0.0918242 0.1606919), wk = 0.0028490 k( 338) = ( 0.6200473 0.1069989 0.1492139), wk = 0.0028490 k( 339) = ( 0.6108129 0.1221736 0.1377359), wk = 0.0028490 k( 340) = ( 0.6015785 0.1373483 0.1262579), wk = 0.0028490 k( 341) = ( 0.5923441 0.1525230 0.1147799), wk = 0.0028490 k( 342) = ( 0.5831097 0.1676977 0.1033019), wk = 0.0028490 k( 343) = ( 0.5738753 0.1828724 0.0918239), wk = 0.0028490 k( 344) = ( 0.5646409 0.1980471 0.0803459), wk = 0.0028490 k( 345) = ( 0.5554065 0.2132218 0.0688679), wk = 0.0028490 k( 346) = ( 0.5461721 0.2283965 0.0573900), wk = 0.0028490 k( 347) = ( 0.5369377 0.2435712 0.0459120), wk = 0.0028490 k( 348) = ( 0.5277032 0.2587459 0.0344340), wk = 0.0028490 k( 349) = ( 0.5184688 0.2739206 0.0229560), wk = 0.0028490 k( 350) = ( 0.5092344 0.2890953 0.0114780), wk = 0.0028490 k( 351) = ( 0.5000000 0.3042700 0.0000000), wk = 0.0028490 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 2) = ( -0.0061615 0.0061615 0.0061615), wk = 0.0028490 k( 3) = ( -0.0123230 0.0123230 0.0123230), wk = 0.0028490 k( 4) = ( -0.0184846 0.0184846 0.0184846), wk = 0.0028490 k( 5) = ( -0.0246461 0.0246461 0.0246461), wk = 0.0028490 k( 6) = ( -0.0308076 0.0308076 0.0308076), wk = 0.0028490 k( 7) = ( -0.0369691 0.0369691 0.0369691), wk = 0.0028490 k( 8) = ( -0.0431306 0.0431307 0.0431307), wk = 0.0028490 k( 9) = ( -0.0492922 0.0492922 0.0492922), wk = 0.0028490 k( 10) = ( -0.0554537 0.0554537 0.0554537), wk = 0.0028490 k( 11) = ( -0.0616152 0.0616152 0.0616152), wk = 0.0028490 k( 12) = ( -0.0677767 0.0677767 0.0677767), wk = 0.0028490 k( 13) = ( -0.0739383 0.0739383 0.0739383), wk = 0.0028490 k( 14) = ( -0.0800998 0.0800998 0.0800998), wk = 0.0028490 k( 15) = ( -0.0862613 0.0862613 0.0862613), wk = 0.0028490 k( 16) = ( -0.0924228 0.0924228 0.0924228), wk = 0.0028490 k( 17) = ( -0.0985843 0.0985843 0.0985843), wk = 0.0028490 k( 18) = ( -0.1047459 0.1047459 0.1047459), wk = 0.0028490 k( 19) = ( -0.1109074 0.1109074 0.1109074), wk = 0.0028490 k( 20) = ( -0.1170689 0.1170689 0.1170689), wk = 0.0028490 k( 21) = ( -0.1232304 0.1232304 0.1232304), wk = 0.0028490 k( 22) = ( -0.1293920 0.1293920 0.1293920), wk = 0.0028490 k( 23) = ( -0.1355535 0.1355535 0.1355535), wk = 0.0028490 k( 24) = ( -0.1417150 0.1417150 0.1417150), wk = 0.0028490 k( 25) = ( -0.1478765 0.1478765 0.1478765), wk = 0.0028490 k( 26) = ( -0.1540380 0.1540380 0.1540380), wk = 0.0028490 k( 27) = ( -0.1601995 0.1601995 0.1601996), wk = 0.0028490 k( 28) = ( -0.1663611 0.1663611 0.1663611), wk = 0.0028490 k( 29) = ( -0.1725226 0.1725226 0.1725226), wk = 0.0028490 k( 30) = ( -0.1786841 0.1786841 0.1786841), wk = 0.0028490 k( 31) = ( -0.1848456 0.1848456 0.1848456), wk = 0.0028490 k( 32) = ( -0.1910072 0.1910072 0.1910072), wk = 0.0028490 k( 33) = ( -0.1971687 0.1971687 0.1971687), wk = 0.0028490 k( 34) = ( -0.2033302 0.2033302 0.2033302), wk = 0.0028490 k( 35) = ( -0.2094917 0.2094917 0.2094917), wk = 0.0028490 k( 36) = ( -0.2156532 0.2156532 0.2156532), wk = 0.0028490 k( 37) = ( -0.2218148 0.2218148 0.2218148), wk = 0.0028490 k( 38) = ( -0.2279763 0.2279763 0.2279763), wk = 0.0028490 k( 39) = ( -0.2341378 0.2341378 0.2341378), wk = 0.0028490 k( 40) = ( -0.2402993 0.2402993 0.2402993), wk = 0.0028490 k( 41) = ( -0.2464609 0.2464609 0.2464609), wk = 0.0028490 k( 42) = ( -0.2526224 0.2526224 0.2526224), wk = 0.0028490 k( 43) = ( -0.2587839 0.2587839 0.2587839), wk = 0.0028490 k( 44) = ( -0.2649454 0.2649454 0.2649454), wk = 0.0028490 k( 45) = ( -0.2711069 0.2711069 0.2711069), wk = 0.0028490 k( 46) = ( -0.2772685 0.2772685 0.2772685), wk = 0.0028490 k( 47) = ( -0.2772685 0.2772685 0.2772685), wk = 0.0028490 k( 48) = ( -0.2680341 0.2680341 0.2865029), wk = 0.0028490 k( 49) = ( -0.2587996 0.2587996 0.2957373), wk = 0.0028490 k( 50) = ( -0.2495652 0.2495652 0.3049717), wk = 0.0028490 k( 51) = ( -0.2403308 0.2403308 0.3142061), wk = 0.0028490 k( 52) = ( -0.2310964 0.2310964 0.3234405), wk = 0.0028490 k( 53) = ( -0.2218620 0.2218620 0.3326749), wk = 0.0028490 k( 54) = ( -0.2126276 0.2126276 0.3419093), wk = 0.0028490 k( 55) = ( -0.2033932 0.2033932 0.3511438), wk = 0.0028490 k( 56) = ( -0.1941587 0.1941588 0.3603782), wk = 0.0028490 k( 57) = ( -0.1849243 0.1849243 0.3696126), wk = 0.0028490 k( 58) = ( -0.1756899 0.1756899 0.3788470), wk = 0.0028490 k( 59) = ( -0.1664555 0.1664555 0.3880814), wk = 0.0028490 k( 60) = ( -0.1572211 0.1572211 0.3973158), wk = 0.0028490 k( 61) = ( -0.1479867 0.1479867 0.4065502), wk = 0.0028490 k( 62) = ( -0.1387523 0.1387523 0.4157846), wk = 0.0028490 k( 63) = ( -0.1295179 0.1295179 0.4250190), wk = 0.0028490 k( 64) = ( -0.1202835 0.1202835 0.4342535), wk = 0.0028490 k( 65) = ( -0.1110490 0.1110490 0.4434879), wk = 0.0028490 k( 66) = ( -0.1018146 0.1018146 0.4527223), wk = 0.0028490 k( 67) = ( -0.0925802 0.0925802 0.4619567), wk = 0.0028490 k( 68) = ( -0.0925802 0.0925802 0.4619567), wk = 0.0028490 k( 69) = ( -0.0822935 0.0822935 0.4661837), wk = 0.0028490 k( 70) = ( -0.0720068 0.0720068 0.4704108), wk = 0.0028490 k( 71) = ( -0.0617202 0.0617202 0.4746378), wk = 0.0028490 k( 72) = ( -0.0514335 0.0514335 0.4788648), wk = 0.0028490 k( 73) = ( -0.0411468 0.0411468 0.4830919), wk = 0.0028490 k( 74) = ( -0.0308601 0.0308601 0.4873189), wk = 0.0028490 k( 75) = ( -0.0205734 0.0205734 0.4915459), wk = 0.0028490 k( 76) = ( -0.0102867 0.0102867 0.4957730), wk = 0.0028490 k( 77) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028490 k( 78) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028490 k( 79) = ( 0.0178571 0.0178571 0.4821429), wk = 0.0028490 k( 80) = ( 0.0357143 0.0357143 0.4642857), wk = 0.0028490 k( 81) = ( 0.0535714 0.0535714 0.4464286), wk = 0.0028490 k( 82) = ( 0.0714286 0.0714286 0.4285714), wk = 0.0028490 k( 83) = ( 0.0892857 0.0892857 0.4107143), wk = 0.0028490 k( 84) = ( 0.1071429 0.1071429 0.3928571), wk = 0.0028490 k( 85) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0028490 k( 86) = ( 0.1428571 0.1428571 0.3571429), wk = 0.0028490 k( 87) = ( 0.1607143 0.1607143 0.3392857), wk = 0.0028490 k( 88) = ( 0.1785714 0.1785714 0.3214286), wk = 0.0028490 k( 89) = ( 0.1964286 0.1964286 0.3035714), wk = 0.0028490 k( 90) = ( 0.2142857 0.2142857 0.2857143), wk = 0.0028490 k( 91) = ( 0.2321429 0.2321429 0.2678571), wk = 0.0028490 k( 92) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028490 k( 93) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028490 k( 94) = ( 0.2407407 0.2592593 0.2407407), wk = 0.0028490 k( 95) = ( 0.2314815 0.2685185 0.2314815), wk = 0.0028490 k( 96) = ( 0.2222222 0.2777778 0.2222222), wk = 0.0028490 k( 97) = ( 0.2129630 0.2870370 0.2129630), wk = 0.0028490 k( 98) = ( 0.2037037 0.2962963 0.2037037), wk = 0.0028490 k( 99) = ( 0.1944444 0.3055556 0.1944444), wk = 0.0028490 k( 100) = ( 0.1851852 0.3148148 0.1851852), wk = 0.0028490 k( 101) = ( 0.1759259 0.3240741 0.1759259), wk = 0.0028490 k( 102) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0028490 k( 103) = ( 0.1574074 0.3425926 0.1574074), wk = 0.0028490 k( 104) = ( 0.1481482 0.3518519 0.1481482), wk = 0.0028490 k( 105) = ( 0.1388889 0.3611111 0.1388889), wk = 0.0028490 k( 106) = ( 0.1296296 0.3703704 0.1296296), wk = 0.0028490 k( 107) = ( 0.1203704 0.3796296 0.1203704), wk = 0.0028490 k( 108) = ( 0.1111111 0.3888889 0.1111111), wk = 0.0028490 k( 109) = ( 0.1018518 0.3981482 0.1018519), wk = 0.0028490 k( 110) = ( 0.0925926 0.4074074 0.0925926), wk = 0.0028490 k( 111) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0028490 k( 112) = ( 0.0740741 0.4259259 0.0740741), wk = 0.0028490 k( 113) = ( 0.0648148 0.4351852 0.0648148), wk = 0.0028490 k( 114) = ( 0.0555556 0.4444444 0.0555556), wk = 0.0028490 k( 115) = ( 0.0462963 0.4537037 0.0462963), wk = 0.0028490 k( 116) = ( 0.0370370 0.4629630 0.0370370), wk = 0.0028490 k( 117) = ( 0.0277778 0.4722222 0.0277778), wk = 0.0028490 k( 118) = ( 0.0185185 0.4814815 0.0185185), wk = 0.0028490 k( 119) = ( 0.0092593 0.4907407 0.0092593), wk = 0.0028490 k( 120) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028490 k( 121) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028490 k( 122) = ( 0.0184846 0.5148488 -0.0184846), wk = 0.0028490 k( 123) = ( 0.0369691 0.5296975 -0.0369691), wk = 0.0028490 k( 124) = ( 0.0554537 0.5445463 -0.0554537), wk = 0.0028490 k( 125) = ( 0.0739383 0.5593951 -0.0739383), wk = 0.0028490 k( 126) = ( 0.0924228 0.5742439 -0.0924228), wk = 0.0028490 k( 127) = ( 0.1109074 0.5890926 -0.1109074), wk = 0.0028490 k( 128) = ( 0.1293920 0.6039414 -0.1293920), wk = 0.0028490 k( 129) = ( 0.1478765 0.6187902 -0.1478765), wk = 0.0028490 k( 130) = ( 0.1663611 0.6336389 -0.1663611), wk = 0.0028490 k( 131) = ( 0.1848456 0.6484877 -0.1848456), wk = 0.0028490 k( 132) = ( 0.2033302 0.6633365 -0.2033302), wk = 0.0028490 k( 133) = ( 0.2218148 0.6781852 -0.2218148), wk = 0.0028490 k( 134) = ( 0.2402993 0.6930340 -0.2402993), wk = 0.0028490 k( 135) = ( 0.2587839 0.7078828 -0.2587839), wk = 0.0028490 k( 136) = ( 0.2772685 0.7227315 -0.2772685), wk = 0.0028490 k( 137) = ( 0.2772685 0.7227315 -0.2772685), wk = 0.0028490 k( 138) = ( 0.2834554 0.7165446 -0.2834554), wk = 0.0028490 k( 139) = ( 0.2896424 0.7103576 -0.2896424), wk = 0.0028490 k( 140) = ( 0.2958294 0.7041706 -0.2958294), wk = 0.0028490 k( 141) = ( 0.3020164 0.6979836 -0.3020164), wk = 0.0028490 k( 142) = ( 0.3082034 0.6917966 -0.3082034), wk = 0.0028490 k( 143) = ( 0.3143904 0.6856096 -0.3143904), wk = 0.0028490 k( 144) = ( 0.3205774 0.6794226 -0.3205774), wk = 0.0028490 k( 145) = ( 0.3267644 0.6732356 -0.3267644), wk = 0.0028490 k( 146) = ( 0.3329513 0.6670487 -0.3329513), wk = 0.0028490 k( 147) = ( 0.3391383 0.6608617 -0.3391383), wk = 0.0028490 k( 148) = ( 0.3453253 0.6546747 -0.3453253), wk = 0.0028490 k( 149) = ( 0.3515123 0.6484877 -0.3515123), wk = 0.0028490 k( 150) = ( 0.3576993 0.6423007 -0.3576993), wk = 0.0028490 k( 151) = ( 0.3638863 0.6361137 -0.3638863), wk = 0.0028490 k( 152) = ( 0.3700733 0.6299267 -0.3700733), wk = 0.0028490 k( 153) = ( 0.3762603 0.6237398 -0.3762603), wk = 0.0028490 k( 154) = ( 0.3824472 0.6175528 -0.3824472), wk = 0.0028490 k( 155) = ( 0.3886342 0.6113658 -0.3886342), wk = 0.0028490 k( 156) = ( 0.3948212 0.6051788 -0.3948212), wk = 0.0028490 k( 157) = ( 0.4010082 0.5989918 -0.4010082), wk = 0.0028490 k( 158) = ( 0.4071952 0.5928048 -0.4071952), wk = 0.0028490 k( 159) = ( 0.4133822 0.5866178 -0.4133822), wk = 0.0028490 k( 160) = ( 0.4195692 0.5804308 -0.4195692), wk = 0.0028490 k( 161) = ( 0.4257561 0.5742439 -0.4257561), wk = 0.0028490 k( 162) = ( 0.4319431 0.5680569 -0.4319431), wk = 0.0028490 k( 163) = ( 0.4381301 0.5618699 -0.4381301), wk = 0.0028490 k( 164) = ( 0.4443171 0.5556829 -0.4443171), wk = 0.0028490 k( 165) = ( 0.4505041 0.5494959 -0.4505041), wk = 0.0028490 k( 166) = ( 0.4566911 0.5433089 -0.4566911), wk = 0.0028490 k( 167) = ( 0.4628781 0.5371219 -0.4628781), wk = 0.0028490 k( 168) = ( 0.4690651 0.5309349 -0.4690651), wk = 0.0028490 k( 169) = ( 0.4752520 0.5247479 -0.4752521), wk = 0.0028490 k( 170) = ( 0.4814390 0.5185610 -0.4814390), wk = 0.0028490 k( 171) = ( 0.4876260 0.5123740 -0.4876260), wk = 0.0028490 k( 172) = ( 0.4938130 0.5061870 -0.4938130), wk = 0.0028490 k( 173) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028490 k( 174) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028490 k( 175) = ( 0.4814815 0.4814815 -0.4814815), wk = 0.0028490 k( 176) = ( 0.4629630 0.4629630 -0.4629630), wk = 0.0028490 k( 177) = ( 0.4444444 0.4444444 -0.4444444), wk = 0.0028490 k( 178) = ( 0.4259259 0.4259259 -0.4259259), wk = 0.0028490 k( 179) = ( 0.4074074 0.4074074 -0.4074074), wk = 0.0028490 k( 180) = ( 0.3888889 0.3888889 -0.3888889), wk = 0.0028490 k( 181) = ( 0.3703704 0.3703704 -0.3703704), wk = 0.0028490 k( 182) = ( 0.3518519 0.3518519 -0.3518519), wk = 0.0028490 k( 183) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0028490 k( 184) = ( 0.3148148 0.3148148 -0.3148148), wk = 0.0028490 k( 185) = ( 0.2962963 0.2962963 -0.2962963), wk = 0.0028490 k( 186) = ( 0.2777778 0.2777778 -0.2777778), wk = 0.0028490 k( 187) = ( 0.2592593 0.2592593 -0.2592593), wk = 0.0028490 k( 188) = ( 0.2407407 0.2407407 -0.2407407), wk = 0.0028490 k( 189) = ( 0.2222222 0.2222222 -0.2222222), wk = 0.0028490 k( 190) = ( 0.2037037 0.2037037 -0.2037037), wk = 0.0028490 k( 191) = ( 0.1851852 0.1851852 -0.1851852), wk = 0.0028490 k( 192) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0028490 k( 193) = ( 0.1481482 0.1481482 -0.1481482), wk = 0.0028490 k( 194) = ( 0.1296296 0.1296296 -0.1296296), wk = 0.0028490 k( 195) = ( 0.1111111 0.1111111 -0.1111111), wk = 0.0028490 k( 196) = ( 0.0925926 0.0925926 -0.0925926), wk = 0.0028490 k( 197) = ( 0.0740741 0.0740741 -0.0740741), wk = 0.0028490 k( 198) = ( 0.0555556 0.0555556 -0.0555556), wk = 0.0028490 k( 199) = ( 0.0370370 0.0370370 -0.0370370), wk = 0.0028490 k( 200) = ( 0.0185185 0.0185185 -0.0185185), wk = 0.0028490 k( 201) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 202) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 203) = ( 0.0095549 -0.0095549 0.0095549), wk = 0.0028490 k( 204) = ( 0.0191098 -0.0191098 0.0191098), wk = 0.0028490 k( 205) = ( 0.0286647 -0.0286647 0.0286647), wk = 0.0028490 k( 206) = ( 0.0382196 -0.0382196 0.0382196), wk = 0.0028490 k( 207) = ( 0.0477745 -0.0477745 0.0477745), wk = 0.0028490 k( 208) = ( 0.0573294 -0.0573294 0.0573294), wk = 0.0028490 k( 209) = ( 0.0668843 -0.0668843 0.0668843), wk = 0.0028490 k( 210) = ( 0.0764392 -0.0764392 0.0764392), wk = 0.0028490 k( 211) = ( 0.0859941 -0.0859941 0.0859941), wk = 0.0028490 k( 212) = ( 0.0955490 -0.0955490 0.0955490), wk = 0.0028490 k( 213) = ( 0.1051039 -0.1051039 0.1051039), wk = 0.0028490 k( 214) = ( 0.1146588 -0.1146588 0.1146588), wk = 0.0028490 k( 215) = ( 0.1242137 -0.1242137 0.1242137), wk = 0.0028490 k( 216) = ( 0.1337686 -0.1337686 0.1337686), wk = 0.0028490 k( 217) = ( 0.1433235 -0.1433235 0.1433235), wk = 0.0028490 k( 218) = ( 0.1528784 -0.1528784 0.1528784), wk = 0.0028490 k( 219) = ( 0.1624333 -0.1624333 0.1624333), wk = 0.0028490 k( 220) = ( 0.1719882 -0.1719882 0.1719882), wk = 0.0028490 k( 221) = ( 0.1815431 -0.1815431 0.1815431), wk = 0.0028490 k( 222) = ( 0.1910980 -0.1910980 0.1910980), wk = 0.0028490 k( 223) = ( 0.2006529 -0.2006529 0.2006529), wk = 0.0028490 k( 224) = ( 0.2102078 -0.2102078 0.2102078), wk = 0.0028490 k( 225) = ( 0.2197628 -0.2197628 0.2197628), wk = 0.0028490 k( 226) = ( 0.2293177 -0.2293177 0.2293177), wk = 0.0028490 k( 227) = ( 0.2388725 -0.2388725 0.2388725), wk = 0.0028490 k( 228) = ( 0.2484274 -0.2484274 0.2484274), wk = 0.0028490 k( 229) = ( 0.2579824 -0.2579824 0.2579824), wk = 0.0028490 k( 230) = ( 0.2675373 -0.2675373 0.2675373), wk = 0.0028490 k( 231) = ( 0.2770922 -0.2770922 0.2770922), wk = 0.0028490 k( 232) = ( 0.2866471 -0.2866471 0.2866471), wk = 0.0028490 k( 233) = ( 0.2962020 -0.2962020 0.2962020), wk = 0.0028490 k( 234) = ( 0.3057569 -0.3057569 0.3057569), wk = 0.0028490 k( 235) = ( 0.3153118 -0.3153118 0.3153118), wk = 0.0028490 k( 236) = ( 0.3153118 -0.3153118 0.3153118), wk = 0.0028490 k( 237) = ( 0.3276243 -0.2942910 0.2942910), wk = 0.0028490 k( 238) = ( 0.3399369 -0.2732702 0.2732702), wk = 0.0028490 k( 239) = ( 0.3522494 -0.2522494 0.2522494), wk = 0.0028490 k( 240) = ( 0.3645620 -0.2312286 0.2312286), wk = 0.0028490 k( 241) = ( 0.3768745 -0.2102078 0.2102078), wk = 0.0028490 k( 242) = ( 0.3891871 -0.1891871 0.1891871), wk = 0.0028490 k( 243) = ( 0.4014996 -0.1681663 0.1681663), wk = 0.0028490 k( 244) = ( 0.4138122 -0.1471455 0.1471455), wk = 0.0028490 k( 245) = ( 0.4261247 -0.1261247 0.1261247), wk = 0.0028490 k( 246) = ( 0.4384373 -0.1051039 0.1051039), wk = 0.0028490 k( 247) = ( 0.4507498 -0.0840831 0.0840831), wk = 0.0028490 k( 248) = ( 0.4630624 -0.0630624 0.0630624), wk = 0.0028490 k( 249) = ( 0.4753749 -0.0420416 0.0420416), wk = 0.0028490 k( 250) = ( 0.4876875 -0.0210208 0.0210208), wk = 0.0028490 k( 251) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028490 k( 252) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028490 k( 253) = ( 0.4939024 0.0060976 0.0060976), wk = 0.0028490 k( 254) = ( 0.4878049 0.0121951 0.0121951), wk = 0.0028490 k( 255) = ( 0.4817073 0.0182927 0.0182927), wk = 0.0028490 k( 256) = ( 0.4756098 0.0243902 0.0243902), wk = 0.0028490 k( 257) = ( 0.4695122 0.0304878 0.0304878), wk = 0.0028490 k( 258) = ( 0.4634146 0.0365854 0.0365854), wk = 0.0028490 k( 259) = ( 0.4573171 0.0426829 0.0426829), wk = 0.0028490 k( 260) = ( 0.4512195 0.0487805 0.0487805), wk = 0.0028490 k( 261) = ( 0.4451219 0.0548781 0.0548780), wk = 0.0028490 k( 262) = ( 0.4390244 0.0609756 0.0609756), wk = 0.0028490 k( 263) = ( 0.4329268 0.0670732 0.0670732), wk = 0.0028490 k( 264) = ( 0.4268293 0.0731707 0.0731707), wk = 0.0028490 k( 265) = ( 0.4207317 0.0792683 0.0792683), wk = 0.0028490 k( 266) = ( 0.4146341 0.0853659 0.0853658), wk = 0.0028490 k( 267) = ( 0.4085366 0.0914634 0.0914634), wk = 0.0028490 k( 268) = ( 0.4024390 0.0975610 0.0975610), wk = 0.0028490 k( 269) = ( 0.3963415 0.1036585 0.1036585), wk = 0.0028490 k( 270) = ( 0.3902439 0.1097561 0.1097561), wk = 0.0028490 k( 271) = ( 0.3841463 0.1158537 0.1158537), wk = 0.0028490 k( 272) = ( 0.3780488 0.1219512 0.1219512), wk = 0.0028490 k( 273) = ( 0.3719512 0.1280488 0.1280488), wk = 0.0028490 k( 274) = ( 0.3658537 0.1341463 0.1341463), wk = 0.0028490 k( 275) = ( 0.3597561 0.1402439 0.1402439), wk = 0.0028490 k( 276) = ( 0.3536585 0.1463415 0.1463415), wk = 0.0028490 k( 277) = ( 0.3475610 0.1524390 0.1524390), wk = 0.0028490 k( 278) = ( 0.3414634 0.1585366 0.1585366), wk = 0.0028490 k( 279) = ( 0.3353659 0.1646342 0.1646342), wk = 0.0028490 k( 280) = ( 0.3292683 0.1707317 0.1707317), wk = 0.0028490 k( 281) = ( 0.3231707 0.1768293 0.1768293), wk = 0.0028490 k( 282) = ( 0.3170732 0.1829268 0.1829268), wk = 0.0028490 k( 283) = ( 0.3109756 0.1890244 0.1890244), wk = 0.0028490 k( 284) = ( 0.3048781 0.1951220 0.1951219), wk = 0.0028490 k( 285) = ( 0.2987805 0.2012195 0.2012195), wk = 0.0028490 k( 286) = ( 0.2926829 0.2073171 0.2073171), wk = 0.0028490 k( 287) = ( 0.2865854 0.2134146 0.2134146), wk = 0.0028490 k( 288) = ( 0.2804878 0.2195122 0.2195122), wk = 0.0028490 k( 289) = ( 0.2743902 0.2256098 0.2256098), wk = 0.0028490 k( 290) = ( 0.2682927 0.2317073 0.2317073), wk = 0.0028490 k( 291) = ( 0.2621951 0.2378049 0.2378049), wk = 0.0028490 k( 292) = ( 0.2560976 0.2439024 0.2439024), wk = 0.0028490 k( 293) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028490 k( 294) = ( 0.0925802 -0.0925802 0.5380433), wk = 0.0028490 k( 295) = ( 0.0987672 -0.0987672 0.5318563), wk = 0.0028490 k( 296) = ( 0.1049542 -0.1049542 0.5256693), wk = 0.0028490 k( 297) = ( 0.1111412 -0.1111412 0.5194823), wk = 0.0028490 k( 298) = ( 0.1173282 -0.1173282 0.5132954), wk = 0.0028490 k( 299) = ( 0.1235152 -0.1235152 0.5071084), wk = 0.0028490 k( 300) = ( 0.1297021 -0.1297021 0.5009214), wk = 0.0028490 k( 301) = ( 0.1358891 -0.1358891 0.4947344), wk = 0.0028490 k( 302) = ( 0.1420761 -0.1420761 0.4885474), wk = 0.0028490 k( 303) = ( 0.1482631 -0.1482631 0.4823604), wk = 0.0028490 k( 304) = ( 0.1544501 -0.1544501 0.4761734), wk = 0.0028490 k( 305) = ( 0.1606371 -0.1606371 0.4699865), wk = 0.0028490 k( 306) = ( 0.1668241 -0.1668241 0.4637995), wk = 0.0028490 k( 307) = ( 0.1730111 -0.1730111 0.4576125), wk = 0.0028490 k( 308) = ( 0.1791980 -0.1791980 0.4514255), wk = 0.0028490 k( 309) = ( 0.1853850 -0.1853850 0.4452385), wk = 0.0028490 k( 310) = ( 0.1915720 -0.1915720 0.4390515), wk = 0.0028490 k( 311) = ( 0.1977590 -0.1977590 0.4328645), wk = 0.0028490 k( 312) = ( 0.2039460 -0.2039460 0.4266775), wk = 0.0028490 k( 313) = ( 0.2101330 -0.2101330 0.4204906), wk = 0.0028490 k( 314) = ( 0.2163200 -0.2163200 0.4143036), wk = 0.0028490 k( 315) = ( 0.2225070 -0.2225070 0.4081166), wk = 0.0028490 k( 316) = ( 0.2286939 -0.2286939 0.4019296), wk = 0.0028490 k( 317) = ( 0.2348809 -0.2348809 0.3957426), wk = 0.0028490 k( 318) = ( 0.2410679 -0.2410679 0.3895556), wk = 0.0028490 k( 319) = ( 0.2472549 -0.2472549 0.3833686), wk = 0.0028490 k( 320) = ( 0.2534419 -0.2534419 0.3771816), wk = 0.0028490 k( 321) = ( 0.2596289 -0.2596289 0.3709946), wk = 0.0028490 k( 322) = ( 0.2658159 -0.2658159 0.3648077), wk = 0.0028490 k( 323) = ( 0.2720029 -0.2720029 0.3586207), wk = 0.0028490 k( 324) = ( 0.2781898 -0.2781898 0.3524337), wk = 0.0028490 k( 325) = ( 0.2843768 -0.2843768 0.3462467), wk = 0.0028490 k( 326) = ( 0.2905638 -0.2905638 0.3400597), wk = 0.0028490 k( 327) = ( 0.2967508 -0.2967508 0.3338727), wk = 0.0028490 k( 328) = ( 0.3029378 -0.3029378 0.3276857), wk = 0.0028490 k( 329) = ( 0.3091248 -0.3091248 0.3214987), wk = 0.0028490 k( 330) = ( 0.3153118 -0.3153118 0.3153118), wk = 0.0028490 k( 331) = ( 0.6846882 0.3153118 -0.3153118), wk = 0.0028490 k( 332) = ( 0.6754538 0.3245462 -0.3245462), wk = 0.0028490 k( 333) = ( 0.6662194 0.3337806 -0.3337806), wk = 0.0028490 k( 334) = ( 0.6569850 0.3430150 -0.3430150), wk = 0.0028490 k( 335) = ( 0.6477506 0.3522494 -0.3522494), wk = 0.0028490 k( 336) = ( 0.6385162 0.3614838 -0.3614838), wk = 0.0028490 k( 337) = ( 0.6292818 0.3707182 -0.3707182), wk = 0.0028490 k( 338) = ( 0.6200473 0.3799527 -0.3799527), wk = 0.0028490 k( 339) = ( 0.6108129 0.3891871 -0.3891871), wk = 0.0028490 k( 340) = ( 0.6015785 0.3984215 -0.3984215), wk = 0.0028490 k( 341) = ( 0.5923441 0.4076559 -0.4076559), wk = 0.0028490 k( 342) = ( 0.5831097 0.4168903 -0.4168903), wk = 0.0028490 k( 343) = ( 0.5738753 0.4261247 -0.4261247), wk = 0.0028490 k( 344) = ( 0.5646409 0.4353591 -0.4353591), wk = 0.0028490 k( 345) = ( 0.5554065 0.4445935 -0.4445935), wk = 0.0028490 k( 346) = ( 0.5461721 0.4538279 -0.4538279), wk = 0.0028490 k( 347) = ( 0.5369377 0.4630624 -0.4630624), wk = 0.0028490 k( 348) = ( 0.5277032 0.4722968 -0.4722968), wk = 0.0028490 k( 349) = ( 0.5184688 0.4815312 -0.4815312), wk = 0.0028490 k( 350) = ( 0.5092344 0.4907656 -0.4907656), wk = 0.0028490 k( 351) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028490 Dense grid: 132487 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 934, 42) NL pseudopotentials 0.80 Mb ( 467, 112) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.03 Mb ( 3681) G-vector shells 0.03 Mb ( 3423) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.39 Mb ( 934, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.14 Mb ( 112, 2, 42) The potential is recalculated from file : ./Li5Br2N.save/charge-density.dat Starting wfc are 74 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.7 secs Computing kpt #: 2 total cpu time spent up to now is 6.0 secs Computing kpt #: 3 total cpu time spent up to now is 7.4 secs Computing kpt #: 4 total cpu time spent up to now is 8.7 secs Computing kpt #: 5 total cpu time spent up to now is 10.0 secs Computing kpt #: 6 total cpu time spent up to now is 11.4 secs Computing kpt #: 7 total cpu time spent up to now is 12.7 secs Computing kpt #: 8 total cpu time spent up to now is 14.1 secs Computing kpt #: 9 total cpu time spent up to now is 15.8 secs Computing kpt #: 10 total cpu time spent up to now is 17.5 secs Computing kpt #: 11 total cpu time spent up to now is 19.2 secs Computing kpt #: 12 total cpu time spent up to now is 20.9 secs Computing kpt #: 13 total cpu time spent up to now is 22.6 secs Computing kpt #: 14 total cpu time spent up to now is 24.0 secs Computing kpt #: 15 total cpu time spent up to now is 25.4 secs Computing kpt #: 16 total cpu time spent up to now is 26.7 secs Computing kpt #: 17 total cpu time spent up to now is 28.1 secs Computing kpt #: 18 total cpu time spent up to now is 29.4 secs Computing kpt #: 19 total cpu time spent up to now is 30.7 secs Computing kpt #: 20 total cpu time spent up to now is 32.1 secs Computing kpt #: 21 total cpu time spent up to now is 33.3 secs Computing kpt #: 22 total cpu time spent up to now is 34.7 secs Computing kpt #: 23 total cpu time spent up to now is 36.0 secs Computing kpt #: 24 total cpu time spent up to now is 37.3 secs Computing kpt #: 25 total cpu time spent up to now is 38.6 secs Computing kpt #: 26 total cpu time spent up to now is 39.9 secs Computing kpt #: 27 total cpu time spent up to now is 41.2 secs Computing kpt #: 28 total cpu time spent up to now is 42.5 secs Computing kpt #: 29 total cpu time spent up to now is 43.8 secs Computing kpt #: 30 total cpu time spent up to now is 45.1 secs Computing kpt #: 31 total cpu time spent up to now is 46.4 secs Computing kpt #: 32 total cpu time spent up to now is 47.7 secs Computing kpt #: 33 total cpu time spent up to now is 49.0 secs Computing kpt #: 34 total cpu time spent up to now is 50.3 secs Computing kpt #: 35 total cpu time spent up to now is 51.7 secs Computing kpt #: 36 total cpu time spent up to now is 53.0 secs Computing kpt #: 37 total cpu time spent up to now is 54.3 secs Computing kpt #: 38 total cpu time spent up to now is 55.6 secs Computing kpt #: 39 total cpu time spent up to now is 56.9 secs Computing kpt #: 40 total cpu time spent up to now is 58.2 secs Computing kpt #: 41 total cpu time spent up to now is 59.6 secs Computing kpt #: 42 total cpu time spent up to now is 60.9 secs Computing kpt #: 43 total cpu time spent up to now is 62.3 secs Computing kpt #: 44 total cpu time spent up to now is 63.9 secs Computing kpt #: 45 total cpu time spent up to now is 65.5 secs Computing kpt #: 46 total cpu time spent up to now is 67.1 secs Computing kpt #: 47 total cpu time spent up to now is 68.8 secs Computing kpt #: 48 total cpu time spent up to now is 70.4 secs Computing kpt #: 49 total cpu time spent up to now is 72.0 secs Computing kpt #: 50 total cpu time spent up to now is 73.4 secs Computing kpt #: 51 total cpu time spent up to now is 75.0 secs Computing kpt #: 52 total cpu time spent up to now is 76.6 secs Computing kpt #: 53 total cpu time spent up to now is 78.0 secs Computing kpt #: 54 total cpu time spent up to now is 79.4 secs Computing kpt #: 55 total cpu time spent up to now is 80.8 secs Computing kpt #: 56 total cpu time spent up to now is 82.1 secs Computing kpt #: 57 total cpu time spent up to now is 83.5 secs Computing kpt #: 58 total cpu time spent up to now is 84.9 secs Computing kpt #: 59 total cpu time spent up to now is 86.3 secs Computing kpt #: 60 total cpu time spent up to now is 87.7 secs Computing kpt #: 61 total cpu time spent up to now is 89.1 secs Computing kpt #: 62 total cpu time spent up to now is 90.7 secs Computing kpt #: 63 total cpu time spent up to now is 92.1 secs Computing kpt #: 64 total cpu time spent up to now is 93.5 secs Computing kpt #: 65 total cpu time spent up to now is 94.9 secs Computing kpt #: 66 total cpu time spent up to now is 96.6 secs Computing kpt #: 67 total cpu time spent up to now is 98.2 secs Computing kpt #: 68 total cpu time spent up to now is 99.9 secs Computing kpt #: 69 total cpu time spent up to now is 101.5 secs Computing kpt #: 70 total cpu time spent up to now is 103.2 secs Computing kpt #: 71 total cpu time spent up to now is 104.8 secs Computing kpt #: 72 total cpu time spent up to now is 106.2 secs Computing kpt #: 73 total cpu time spent up to now is 107.6 secs Computing kpt #: 74 total cpu time spent up to now is 108.9 secs Computing kpt #: 75 total cpu time spent up to now is 110.3 secs Computing kpt #: 76 total cpu time spent up to now is 111.6 secs Computing kpt #: 77 total cpu time spent up to now is 113.0 secs Computing kpt #: 78 total cpu time spent up to now is 114.3 secs Computing kpt #: 79 total cpu time spent up to now is 115.7 secs Computing kpt #: 80 total cpu time spent up to now is 117.0 secs Computing kpt #: 81 total cpu time spent up to now is 118.4 secs Computing kpt #: 82 total cpu time spent up to now is 119.8 secs Computing kpt #: 83 total cpu time spent up to now is 121.2 secs Computing kpt #: 84 total cpu time spent up to now is 122.6 secs Computing kpt #: 85 total cpu time spent up to now is 124.0 secs Computing kpt #: 86 total cpu time spent up to now is 125.4 secs Computing kpt #: 87 total cpu time spent up to now is 126.8 secs Computing kpt #: 88 total cpu time spent up to now is 128.2 secs Computing kpt #: 89 total cpu time spent up to now is 129.7 secs Computing kpt #: 90 total cpu time spent up to now is 131.1 secs Computing kpt #: 91 total cpu time spent up to now is 132.7 secs Computing kpt #: 92 total cpu time spent up to now is 134.4 secs Computing kpt #: 93 total cpu time spent up to now is 136.1 secs Computing kpt #: 94 total cpu time spent up to now is 137.7 secs Computing kpt #: 95 total cpu time spent up to now is 139.4 secs Computing kpt #: 96 total cpu time spent up to now is 141.1 secs Computing kpt #: 97 total cpu time spent up to now is 142.8 secs Computing kpt #: 98 total cpu time spent up to now is 144.5 secs Computing kpt #: 99 total cpu time spent up to now is 146.2 secs Computing kpt #: 100 total cpu time spent up to now is 147.9 secs Computing kpt #: 101 total cpu time spent up to now is 149.6 secs Computing kpt #: 102 total cpu time spent up to now is 151.2 secs Computing kpt #: 103 total cpu time spent up to now is 152.6 secs Computing kpt #: 104 total cpu time spent up to now is 154.0 secs Computing kpt #: 105 total cpu time spent up to now is 155.4 secs Computing kpt #: 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cpu time spent up to now is 176.8 secs Computing kpt #: 122 total cpu time spent up to now is 178.9 secs Computing kpt #: 123 total cpu time spent up to now is 180.3 secs Computing kpt #: 124 total cpu time spent up to now is 181.6 secs Computing kpt #: 125 total cpu time spent up to now is 183.0 secs Computing kpt #: 126 total cpu time spent up to now is 184.3 secs Computing kpt #: 127 total cpu time spent up to now is 185.7 secs Computing kpt #: 128 total cpu time spent up to now is 187.6 secs Computing kpt #: 129 total cpu time spent up to now is 188.9 secs Computing kpt #: 130 total cpu time spent up to now is 190.3 secs Computing kpt #: 131 total cpu time spent up to now is 191.7 secs Computing kpt #: 132 total cpu time spent up to now is 193.0 secs Computing kpt #: 133 total cpu time spent up to now is 194.4 secs Computing kpt #: 134 total cpu time spent up to now is 195.8 secs Computing kpt #: 135 total cpu time spent up to now is 197.2 secs Computing kpt #: 136 total cpu time spent up to now is 198.8 secs Computing kpt #: 137 total cpu time spent up to now is 200.4 secs Computing kpt #: 138 total cpu time spent up to now is 201.7 secs Computing kpt #: 139 total cpu time spent up to now is 203.1 secs Computing kpt #: 140 total cpu time spent up to now is 204.4 secs Computing kpt #: 141 total cpu time spent up to now is 205.7 secs Computing kpt #: 142 total cpu time spent up to now is 207.0 secs Computing kpt #: 143 total cpu time spent up to now is 208.3 secs Computing kpt #: 144 total cpu time spent up to now is 209.6 secs Computing kpt #: 145 total cpu time spent up to now is 210.9 secs Computing kpt #: 146 total cpu time spent up to now is 212.2 secs Computing kpt #: 147 total cpu time spent up to now is 213.5 secs Computing kpt #: 148 total cpu time spent up to now is 214.8 secs Computing kpt #: 149 total cpu time spent up to now is 216.1 secs Computing kpt #: 150 total cpu time spent up to now is 217.4 secs Computing kpt #: 151 total cpu time spent up to now is 218.7 secs Computing kpt #: 152 total cpu time spent up to now is 220.0 secs Computing kpt #: 153 total cpu time spent up to now is 221.3 secs Computing kpt #: 154 total cpu time spent up to now is 222.6 secs Computing kpt #: 155 total cpu time spent up to now is 223.9 secs Computing kpt #: 156 total cpu time spent up to now is 225.2 secs Computing kpt #: 157 total cpu time spent up to now is 226.5 secs Computing kpt #: 158 total cpu time spent up to now is 227.8 secs Computing kpt #: 159 total cpu time spent up to now is 229.0 secs Computing kpt #: 160 total cpu time spent up to now is 230.4 secs Computing kpt #: 161 total cpu time spent up to now is 231.7 secs Computing kpt #: 162 total cpu time spent up to now is 233.0 secs Computing kpt #: 163 total cpu time spent up to now is 234.3 secs Computing kpt #: 164 total cpu time spent up to now is 235.6 secs Computing kpt #: 165 total cpu time spent up to now is 236.9 secs Computing kpt #: 166 total cpu time spent up to now is 238.5 secs Computing kpt #: 167 total cpu time spent up to now is 240.1 secs Computing kpt #: 168 total cpu time spent up to now is 241.7 secs Computing kpt #: 169 total cpu time spent up to now is 243.3 secs Computing kpt #: 170 total cpu time spent up to now is 244.9 secs Computing kpt #: 171 total cpu time spent up to now is 246.5 secs Computing kpt #: 172 total cpu time spent up to now is 248.1 secs Computing kpt #: 173 total cpu time spent up to now is 249.7 secs Computing kpt #: 174 total cpu time spent up to now is 251.3 secs Computing kpt #: 175 total cpu time spent up to now is 252.8 secs Computing kpt #: 176 total cpu time spent up to now is 254.4 secs Computing kpt #: 177 total cpu time spent up to now is 256.0 secs Computing kpt #: 178 total cpu time spent up to now is 257.6 secs Computing kpt #: 179 total cpu time spent up to now is 259.2 secs Computing kpt #: 180 total cpu time spent up to now is 260.8 secs Computing kpt #: 181 total cpu time spent up to now is 262.4 secs Computing kpt #: 182 total cpu time spent up to now is 264.0 secs Computing kpt #: 183 total cpu time spent up to now is 265.7 secs Computing kpt #: 184 total cpu time spent up to now is 267.3 secs Computing kpt #: 185 total cpu time spent up to now is 268.9 secs Computing kpt #: 186 total cpu time spent up to now is 270.5 secs Computing kpt #: 187 total cpu time spent up to now is 272.2 secs Computing kpt #: 188 total cpu time spent up to now is 273.8 secs Computing kpt #: 189 total cpu time spent up to now is 275.5 secs Computing kpt #: 190 total cpu time spent up to now is 277.1 secs Computing kpt #: 191 total cpu time spent up to now is 278.7 secs Computing kpt #: 192 total cpu time spent up to now is 280.2 secs Computing kpt #: 193 total cpu time spent up to now is 281.8 secs Computing kpt #: 194 total cpu time spent up to now is 283.3 secs Computing kpt #: 195 total cpu time spent up to now is 284.7 secs Computing kpt #: 196 total cpu time spent up to now is 286.1 secs Computing kpt #: 197 total cpu time spent up to now is 287.4 secs Computing kpt #: 198 total cpu time spent up to now is 288.8 secs Computing kpt #: 199 total cpu time spent up to now is 290.1 secs Computing kpt #: 200 total cpu time spent up to now is 291.5 secs Computing kpt #: 201 total cpu time spent up to now is 292.8 secs Computing kpt #: 202 total cpu time spent up to now is 294.1 secs Computing kpt #: 203 total cpu time spent up to now is 295.4 secs Computing kpt #: 204 total cpu time spent up to now is 296.8 secs Computing kpt #: 205 total cpu time spent up to now is 298.2 secs Computing kpt #: 206 total cpu time spent up to now is 299.8 secs Computing kpt #: 207 total cpu time spent up to now is 301.4 secs Computing kpt #: 208 total cpu time spent up to now is 303.1 secs Computing kpt #: 209 total cpu time spent up to now is 304.8 secs Computing kpt #: 210 total cpu time spent up to now is 306.5 secs Computing kpt #: 211 total cpu time spent up to now is 308.2 secs Computing kpt #: 212 total cpu time spent up to now is 309.6 secs Computing kpt #: 213 total cpu time spent up to now is 311.0 secs Computing kpt #: 214 total cpu time spent up to now is 312.4 secs Computing kpt #: 215 total cpu time spent up to now is 313.8 secs Computing kpt #: 216 total cpu time spent up to now is 315.2 secs Computing kpt #: 217 total cpu time spent up to now is 316.6 secs Computing kpt #: 218 total cpu time spent up to now is 318.3 secs Computing kpt #: 219 total cpu time spent up to now is 319.7 secs Computing kpt #: 220 total cpu time spent up to now is 321.1 secs Computing kpt #: 221 total cpu time spent up to now is 322.8 secs Computing kpt #: 222 total cpu time spent up to now is 324.4 secs Computing kpt #: 223 total cpu time spent up to now is 326.0 secs Computing kpt #: 224 total cpu time spent up to now is 327.7 secs Computing kpt #: 225 total cpu time spent up to now is 329.3 secs Computing kpt #: 226 total cpu time spent up to now is 330.9 secs Computing kpt #: 227 total cpu time spent up to now is 332.5 secs Computing kpt #: 228 total cpu time spent up to now is 334.2 secs Computing kpt #: 229 total cpu time spent up to now is 335.8 secs Computing kpt #: 230 total cpu time spent up to now is 337.5 secs Computing kpt #: 231 total cpu time spent up to now is 339.1 secs Computing kpt #: 232 total cpu time spent up to now is 340.7 secs Computing kpt #: 233 total cpu time spent up to now is 342.4 secs Computing kpt #: 234 total cpu time spent up to now is 344.0 secs Computing kpt #: 235 total cpu time spent up to now is 345.7 secs Computing kpt #: 236 total cpu time spent up to now is 347.3 secs Computing kpt #: 237 total cpu time spent up to now is 348.9 secs Computing kpt #: 238 total cpu time spent up to now is 350.5 secs Computing kpt #: 239 total cpu time spent up to now is 352.2 secs Computing kpt #: 240 total cpu time spent up to now is 353.8 secs Computing kpt #: 241 total cpu time spent up to now is 355.4 secs Computing kpt #: 242 total cpu time spent up to now is 357.1 secs Computing kpt #: 243 total cpu time spent up to now is 358.7 secs Computing kpt #: 244 total cpu time spent up to now is 360.4 secs Computing kpt #: 245 total cpu time spent up to now is 362.0 secs Computing kpt #: 246 total cpu time spent up to now is 363.7 secs Computing kpt #: 247 total cpu time spent up to now is 365.3 secs Computing kpt #: 248 total cpu time spent up to now is 366.9 secs Computing kpt #: 249 total cpu time spent up to now is 368.6 secs Computing kpt #: 250 total cpu time spent up to now is 370.0 secs Computing kpt #: 251 total cpu time spent up to now is 371.6 secs Computing kpt #: 252 total cpu time spent up to now is 373.2 secs Computing kpt #: 253 total cpu time spent up to now is 374.9 secs Computing kpt #: 254 total cpu time spent up to now is 376.5 secs Computing kpt #: 255 total cpu time spent up to now is 378.1 secs Computing kpt #: 256 total cpu time spent up to now is 379.8 secs Computing kpt #: 257 total cpu time spent up to now is 381.4 secs Computing kpt #: 258 total cpu time spent up to now is 383.0 secs Computing kpt #: 259 total cpu time spent up to now is 384.7 secs Computing kpt #: 260 total cpu time spent up to now is 386.3 secs Computing kpt #: 261 total cpu time spent up to now is 388.0 secs Computing kpt #: 262 total cpu time spent up to now is 389.6 secs Computing kpt #: 263 total cpu time spent up to now is 391.0 secs Computing kpt #: 264 total cpu time spent up to now is 392.4 secs Computing kpt #: 265 total cpu time spent up to now is 393.9 secs Computing kpt #: 266 total cpu time spent up to now is 395.3 secs Computing kpt #: 267 total cpu time spent up to now is 396.7 secs Computing kpt #: 268 total cpu time spent up to now is 398.1 secs Computing kpt #: 269 total cpu time spent up to now is 399.5 secs Computing kpt #: 270 total cpu time spent up to now is 400.9 secs Computing kpt #: 271 total cpu time spent up to now is 402.3 secs Computing kpt #: 272 total cpu time spent up to now is 403.7 secs Computing kpt #: 273 total cpu time spent up to now is 405.1 secs Computing kpt #: 274 total cpu time spent up to now is 406.5 secs Computing kpt #: 275 total cpu time spent up to now is 407.9 secs Computing kpt #: 276 total cpu time spent up to now is 409.4 secs Computing kpt #: 277 total cpu time spent up to now is 410.9 secs Computing kpt #: 278 total cpu time spent up to now is 412.3 secs Computing kpt #: 279 total cpu time spent up to now is 414.0 secs Computing kpt #: 280 total cpu time spent up to now is 415.7 secs Computing kpt #: 281 total cpu time spent up to now is 417.4 secs Computing kpt #: 282 total cpu time spent up to now is 418.9 secs Computing kpt #: 283 total cpu time spent up to now is 420.6 secs Computing kpt #: 284 total cpu time spent up to now is 422.3 secs Computing kpt #: 285 total cpu time spent up to now is 424.0 secs Computing kpt #: 286 total cpu time spent up to now is 425.6 secs Computing kpt #: 287 total cpu time spent up to now is 427.3 secs Computing kpt #: 288 total cpu time spent up to now is 429.0 secs Computing kpt #: 289 total cpu time spent up to now is 430.7 secs Computing kpt #: 290 total cpu time spent up to now is 432.3 secs Computing kpt #: 291 total cpu time spent up to now is 434.0 secs Computing kpt #: 292 total cpu time spent up to now is 435.7 secs Computing kpt #: 293 total cpu time spent up to now is 437.3 secs Computing kpt #: 294 total cpu time spent up to now is 439.0 secs Computing kpt #: 295 total cpu time spent up to now is 440.6 secs Computing kpt #: 296 total cpu time spent up to now is 442.3 secs Computing kpt #: 297 total cpu time spent up to now is 444.0 secs Computing kpt #: 298 total cpu time spent up to now is 445.7 secs Computing kpt #: 299 total cpu time spent up to now is 447.3 secs Computing kpt #: 300 total cpu time spent up to now is 448.8 secs Computing kpt #: 301 total cpu time spent up to now is 450.2 secs Computing kpt #: 302 total cpu time spent up to now is 451.6 secs Computing kpt #: 303 total cpu time spent up to now is 453.0 secs Computing kpt #: 304 total cpu time spent up to now is 454.4 secs Computing kpt #: 305 total cpu time spent up to now is 455.8 secs Computing kpt #: 306 total cpu time spent up to now is 457.2 secs Computing kpt #: 307 total cpu time spent up to now is 458.6 secs Computing kpt #: 308 total cpu time spent up to now is 460.0 secs Computing kpt #: 309 total cpu time spent up to now is 461.7 secs Computing kpt #: 310 total cpu time spent up to now is 463.4 secs Computing kpt #: 311 total cpu time spent up to now is 465.1 secs Computing kpt #: 312 total cpu time spent up to now is 466.5 secs Computing kpt #: 313 total cpu time spent up to now is 468.2 secs Computing kpt #: 314 total cpu time spent up to now is 469.8 secs Computing kpt #: 315 total cpu time spent up to now is 471.5 secs Computing kpt #: 316 total cpu time spent up to now is 473.2 secs Computing kpt #: 317 total cpu time spent up to now is 474.8 secs Computing kpt #: 318 total cpu time spent up to now is 476.6 secs Computing kpt #: 319 total cpu time spent up to now is 478.8 secs Computing kpt #: 320 total cpu time spent up to now is 480.5 secs Computing kpt #: 321 total cpu time spent up to now is 482.2 secs Computing kpt #: 322 total cpu time spent up to now is 483.9 secs Computing kpt #: 323 total cpu time spent up to now is 485.5 secs Computing kpt #: 324 total cpu time spent up to now is 487.7 secs Computing kpt #: 325 total cpu time spent up to now is 489.4 secs Computing kpt #: 326 total cpu time spent up to now is 491.0 secs Computing kpt #: 327 total cpu time spent up to now is 492.7 secs Computing kpt #: 328 total cpu time spent up to now is 494.3 secs Computing kpt #: 329 total cpu time spent up to now is 495.9 secs Computing kpt #: 330 total cpu time spent up to now is 497.6 secs Computing kpt #: 331 total cpu time spent up to now is 499.2 secs Computing kpt #: 332 total cpu time spent up to now is 500.8 secs Computing kpt #: 333 total cpu time spent up to now is 502.4 secs Computing kpt #: 334 total cpu time spent up to now is 504.1 secs Computing kpt #: 335 total cpu time spent up to now is 505.7 secs Computing kpt #: 336 total cpu time spent up to now is 507.3 secs Computing kpt #: 337 total cpu time spent up to now is 508.9 secs Computing kpt #: 338 total cpu time spent up to now is 510.5 secs Computing kpt #: 339 total cpu time spent up to now is 512.1 secs Computing kpt #: 340 total cpu time spent up to now is 513.7 secs Computing kpt #: 341 total cpu time spent up to now is 515.3 secs Computing kpt #: 342 total cpu time spent up to now is 516.9 secs Computing kpt #: 343 total cpu time spent up to now is 518.4 secs Computing kpt #: 344 total cpu time spent up to now is 520.0 secs Computing kpt #: 345 total cpu time spent up to now is 521.6 secs Computing kpt #: 346 total cpu time spent up to now is 523.2 secs Computing kpt #: 347 total cpu time spent up to now is 524.8 secs Computing kpt #: 348 total cpu time spent up to now is 526.3 secs Computing kpt #: 349 total cpu time spent up to now is 527.9 secs Computing kpt #: 350 total cpu time spent up to now is 529.5 secs Computing kpt #: 351 total cpu time spent up to now is 531.1 secs ethr = 2.94E-08, avg # of iterations = 19.8 total cpu time spent up to now is 531.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 16505 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7472 -12.7472 -12.4553 -12.4553 -7.9435 -7.9435 -1.7109 -1.7109 -1.3938 -1.3938 -0.7551 -0.7551 -0.4006 -0.4006 -0.2509 -0.2509 0.1452 0.1452 2.2125 2.2125 2.3404 2.3404 2.4559 2.4559 4.8388 4.8388 7.2944 7.2944 7.6105 7.6105 8.5399 8.5399 k =-0.0062 0.0101 0.0183 ( 16519 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7469 -12.7469 -12.4552 -12.4552 -7.9436 -7.9436 -1.7104 -1.7104 -1.3932 -1.3932 -0.7552 -0.7552 -0.4007 -0.4007 -0.2538 -0.2538 0.1417 0.1417 2.2132 2.2132 2.3408 2.3408 2.4549 2.4549 4.8433 4.8433 7.2985 7.2985 7.6114 7.6114 8.5393 8.5393 k =-0.0123 0.0203 0.0367 ( 16533 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7459 -12.7459 -12.4548 -12.4548 -7.9440 -7.9440 -1.7088 -1.7088 -1.3915 -1.3915 -0.7556 -0.7556 -0.4010 -0.4010 -0.2622 -0.2622 0.1313 0.1313 2.2152 2.2152 2.3419 2.3419 2.4520 2.4520 4.8567 4.8567 7.3104 7.3104 7.6137 7.6137 8.5375 8.5375 k =-0.0185 0.0304 0.0550 ( 16527 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7444 -12.7444 -12.4540 -12.4540 -7.9447 -7.9447 -1.7062 -1.7062 -1.3887 -1.3887 -0.7564 -0.7564 -0.4017 -0.4017 -0.2760 -0.2760 0.1141 0.1141 2.2185 2.2185 2.3438 2.3438 2.4472 2.4472 4.8788 4.8788 7.3297 7.3297 7.6171 7.6171 8.5350 8.5350 k =-0.0246 0.0405 0.0734 ( 16519 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7422 -12.7422 -12.4530 -12.4530 -7.9457 -7.9457 -1.7025 -1.7025 -1.3847 -1.3847 -0.7575 -0.7575 -0.4029 -0.4029 -0.2946 -0.2946 0.0904 0.0904 2.2230 2.2230 2.3464 2.3464 2.4407 2.4407 4.9091 4.9091 7.3552 7.3552 7.6208 7.6208 8.5325 8.5325 k =-0.0308 0.0506 0.0917 ( 16527 PWs) bands (ev): -42.1762 -42.1762 -42.1663 -42.1663 -42.1545 -42.1545 -42.1472 -42.1472 -40.7734 -40.7734 -12.7395 -12.7395 -12.4517 -12.4517 -7.9470 -7.9470 -1.6979 -1.6979 -1.3796 -1.3796 -0.7592 -0.7592 -0.4054 -0.4054 -0.3171 -0.3171 0.0607 0.0607 2.2288 2.2288 2.3498 2.3498 2.4327 2.4327 4.9473 4.9473 7.3856 7.3856 7.6236 7.6236 8.5311 8.5311 k =-0.0370 0.0608 0.1101 ( 16527 PWs) bands (ev): -42.1762 -42.1762 -42.1663 -42.1663 -42.1545 -42.1545 -42.1472 -42.1472 -40.7734 -40.7734 -12.7361 -12.7361 -12.4501 -12.4501 -7.9485 -7.9485 -1.6923 -1.6923 -1.3734 -1.3734 -0.7616 -0.7616 -0.4108 -0.4108 -0.3413 -0.3413 0.0255 0.0255 2.2356 2.2356 2.3538 2.3538 2.4235 2.4235 4.9926 4.9926 7.4187 7.4187 7.6245 7.6245 8.5325 8.5325 k =-0.0431 0.0709 0.1284 ( 16519 PWs) bands (ev): -42.1762 -42.1762 -42.1663 -42.1663 -42.1545 -42.1545 -42.1472 -42.1472 -40.7734 -40.7734 -12.7322 -12.7322 -12.4483 -12.4483 -7.9503 -7.9503 -1.6857 -1.6857 -1.3662 -1.3662 -0.7649 -0.7649 -0.4236 -0.4236 -0.3623 -0.3623 -0.0146 -0.0146 2.2436 2.2436 2.3586 2.3586 2.4132 2.4132 5.0446 5.0446 7.4518 7.4518 7.6219 7.6219 8.5389 8.5389 k =-0.0493 0.0810 0.1467 ( 16528 PWs) bands (ev): -42.1762 -42.1762 -42.1663 -42.1663 -42.1545 -42.1545 -42.1472 -42.1472 -40.7734 -40.7734 -12.7277 -12.7277 -12.4462 -12.4462 -7.9523 -7.9523 -1.6782 -1.6782 -1.3580 -1.3580 -0.7694 -0.7694 -0.4484 -0.4484 -0.3749 -0.3749 -0.0589 -0.0589 2.2525 2.2525 2.3639 2.3639 2.4022 2.4022 5.1024 5.1024 7.4816 7.4816 7.6148 7.6148 8.5531 8.5531 k =-0.0555 0.0911 0.1651 ( 16524 PWs) bands (ev): -42.1762 -42.1762 -42.1663 -42.1663 -42.1545 -42.1545 -42.1472 -42.1472 -40.7734 -40.7734 -12.7226 -12.7226 -12.4439 -12.4439 -7.9545 -7.9545 -1.6698 -1.6698 -1.3488 -1.3488 -0.7756 -0.7756 -0.4833 -0.4833 -0.3803 -0.3803 -0.1066 -0.1066 2.2622 2.2622 2.3695 2.3695 2.3909 2.3909 5.1656 5.1656 7.5043 7.5043 7.6023 7.6023 8.5783 8.5783 k =-0.0616 0.1013 0.1834 ( 16536 PWs) bands (ev): -42.1761 -42.1761 -42.1663 -42.1663 -42.1545 -42.1545 -42.1472 -42.1472 -40.7734 -40.7734 -12.7171 -12.7171 -12.4414 -12.4414 -7.9570 -7.9570 -1.6607 -1.6607 -1.3388 -1.3388 -0.7839 -0.7839 -0.5237 -0.5237 -0.3824 -0.3824 -0.1568 -0.1568 2.2728 2.2728 2.3726 2.3726 2.3823 2.3823 5.2334 5.2334 7.5164 7.5164 7.5839 7.5839 8.6176 8.6176 k =-0.0678 0.1114 0.2018 ( 16544 PWs) bands (ev): -42.1761 -42.1761 -42.1663 -42.1663 -42.1545 -42.1545 -42.1472 -42.1472 -40.7733 -40.7733 -12.7110 -12.7110 -12.4388 -12.4388 -7.9597 -7.9597 -1.6508 -1.6508 -1.3279 -1.3279 -0.7952 -0.7952 -0.5671 -0.5671 -0.3829 -0.3829 -0.2086 -0.2086 2.2841 2.2841 2.3638 2.3638 2.3861 2.3861 5.3051 5.3051 7.5152 7.5152 7.5596 7.5596 8.6727 8.6727 k =-0.0739 0.1215 0.2201 ( 16538 PWs) bands (ev): -42.1761 -42.1761 -42.1663 -42.1663 -42.1545 -42.1545 -42.1472 -42.1472 -40.7733 -40.7733 -12.7044 -12.7044 -12.4359 -12.4359 -7.9625 -7.9625 -1.6402 -1.6402 -1.3163 -1.3163 -0.8104 -0.8104 -0.6117 -0.6117 -0.3825 -0.3825 -0.2608 -0.2608 2.2959 2.2959 2.3519 2.3519 2.3935 2.3935 5.3804 5.3804 7.4992 7.4992 7.5299 7.5299 8.7298 8.7298 k =-0.0801 0.1316 0.2385 ( 16538 PWs) bands (ev): -42.1760 -42.1760 -42.1663 -42.1663 -42.1545 -42.1545 -42.1472 -42.1472 -40.7733 -40.7733 -12.6974 -12.6974 -12.4330 -12.4330 -7.9655 -7.9655 -1.6292 -1.6292 -1.3042 -1.3042 -0.8305 -0.8305 -0.6562 -0.6562 -0.3816 -0.3816 -0.3123 -0.3123 2.3080 2.3080 2.3399 2.3399 2.4019 2.4019 5.4585 5.4585 7.4696 7.4696 7.4944 7.4944 8.6936 8.6936 k =-0.0863 0.1418 0.2568 ( 16558 PWs) bands (ev): -42.1760 -42.1760 -42.1663 -42.1663 -42.1545 -42.1545 -42.1471 -42.1471 -40.7733 -40.7733 -12.6900 -12.6900 -12.4299 -12.4299 -7.9687 -7.9687 -1.6177 -1.6177 -1.2915 -1.2915 -0.8567 -0.8567 -0.6996 -0.6996 -0.3807 -0.3807 -0.3612 -0.3612 2.3179 2.3179 2.3307 2.3307 2.4109 2.4109 5.5390 5.5390 7.4294 7.4294 7.4522 7.4522 8.6444 8.6444 k =-0.0924 0.1519 0.2751 ( 16570 PWs) bands (ev): -42.1760 -42.1760 -42.1663 -42.1663 -42.1545 -42.1545 -42.1471 -42.1471 -40.7733 -40.7733 -12.6822 -12.6822 -12.4268 -12.4268 -7.9720 -7.9720 -1.6061 -1.6061 -1.2787 -1.2787 -0.8895 -0.8895 -0.7414 -0.7414 -0.4088 -0.4088 -0.3774 -0.3774 2.3124 2.3124 2.3376 2.3376 2.4204 2.4204 5.6214 5.6214 7.3803 7.3803 7.4043 7.4043 8.5921 8.5921 k =-0.0986 0.1620 0.2935 ( 16574 PWs) bands (ev): -42.1759 -42.1759 -42.1663 -42.1663 -42.1545 -42.1545 -42.1471 -42.1471 -40.7733 -40.7733 -12.6740 -12.6740 -12.4236 -12.4236 -7.9754 -7.9754 -1.5944 -1.5944 -1.2659 -1.2659 -0.9283 -0.9283 -0.7820 -0.7820 -0.4504 -0.4504 -0.3754 -0.3754 2.3013 2.3013 2.3508 2.3508 2.4303 2.4303 5.7053 5.7053 7.3225 7.3225 7.3532 7.3532 8.5375 8.5375 k =-0.1047 0.1721 0.3118 ( 16580 PWs) bands (ev): -42.1759 -42.1759 -42.1663 -42.1663 -42.1545 -42.1545 -42.1471 -42.1471 -40.7733 -40.7733 -12.6655 -12.6655 -12.4204 -12.4204 -7.9789 -7.9789 -1.5831 -1.5831 -1.2536 -1.2536 -0.9716 -0.9716 -0.8220 -0.8220 -0.4873 -0.4873 -0.3728 -0.3728 2.2900 2.2900 2.3649 2.3649 2.4406 2.4406 5.7902 5.7902 7.2569 7.2569 7.3010 7.3010 8.4808 8.4808 k =-0.1109 0.1823 0.3302 ( 16572 PWs) bands (ev): -42.1759 -42.1759 -42.1663 -42.1663 -42.1545 -42.1545 -42.1471 -42.1471 -40.7733 -40.7733 -12.6567 -12.6567 -12.4172 -12.4172 -7.9825 -7.9825 -1.5724 -1.5724 -1.2425 -1.2425 -1.0175 -1.0175 -0.8617 -0.8617 -0.5191 -0.5191 -0.3698 -0.3698 2.2791 2.2791 2.3794 2.3794 2.4513 2.4513 5.8757 5.8757 7.1851 7.1851 7.2483 7.2483 8.4224 8.4224 k =-0.1171 0.1924 0.3485 ( 16572 PWs) bands (ev): -42.1758 -42.1758 -42.1663 -42.1663 -42.1545 -42.1545 -42.1470 -42.1470 -40.7733 -40.7733 -12.6476 -12.6476 -12.4141 -12.4141 -7.9861 -7.9861 -1.5630 -1.5630 -1.2340 -1.2340 -1.0641 -1.0641 -0.9003 -0.9003 -0.5463 -0.5463 -0.3664 -0.3664 2.2687 2.2687 2.3941 2.3941 2.4622 2.4622 5.9611 5.9611 7.1089 7.1089 7.1959 7.1959 8.3626 8.3626 k =-0.1232 0.2025 0.3669 ( 16584 PWs) bands (ev): -42.1758 -42.1758 -42.1663 -42.1663 -42.1545 -42.1545 -42.1470 -42.1470 -40.7733 -40.7733 -12.6384 -12.6384 -12.4111 -12.4111 -7.9898 -7.9898 -1.5554 -1.5554 -1.2306 -1.2306 -1.1084 -1.1084 -0.9358 -0.9358 -0.5698 -0.5698 -0.3627 -0.3627 2.2589 2.2589 2.4090 2.4090 2.4734 2.4734 6.0457 6.0457 7.0297 7.0297 7.1447 7.1447 8.3017 8.3017 k =-0.1294 0.2126 0.3852 ( 16586 PWs) bands (ev): -42.1758 -42.1758 -42.1663 -42.1663 -42.1545 -42.1545 -42.1470 -42.1470 -40.7733 -40.7733 -12.6289 -12.6289 -12.4081 -12.4081 -7.9934 -7.9934 -1.5505 -1.5505 -1.2382 -1.2382 -1.1451 -1.1451 -0.9659 -0.9659 -0.5905 -0.5905 -0.3587 -0.3587 2.2497 2.2497 2.4239 2.4239 2.4848 2.4848 6.1286 6.1286 6.9485 6.9485 7.0959 7.0959 8.2400 8.2400 k =-0.1356 0.2228 0.4036 ( 16590 PWs) bands (ev): -42.1757 -42.1757 -42.1663 -42.1663 -42.1545 -42.1545 -42.1470 -42.1470 -40.7733 -40.7733 -12.6193 -12.6193 -12.4054 -12.4054 -7.9971 -7.9971 -1.5491 -1.5491 -1.2637 -1.2637 -1.1676 -1.1676 -0.9878 -0.9878 -0.6092 -0.6092 -0.3546 -0.3546 2.2413 2.2413 2.4389 2.4389 2.4962 2.4962 6.2084 6.2084 6.8662 6.8662 7.0513 7.0513 8.1779 8.1779 k =-0.1417 0.2329 0.4219 ( 16586 PWs) bands (ev): -42.1757 -42.1757 -42.1663 -42.1663 -42.1545 -42.1545 -42.1469 -42.1469 -40.7733 -40.7733 -12.6096 -12.6096 -12.4028 -12.4028 -8.0007 -8.0007 -1.5522 -1.5522 -1.3038 -1.3038 -1.1788 -1.1788 -1.0001 -1.0001 -0.6265 -0.6265 -0.3503 -0.3503 2.2336 2.2336 2.4538 2.4538 2.5077 2.5077 6.2829 6.2829 6.7836 6.7836 7.0131 7.0131 8.1156 8.1156 k =-0.1479 0.2430 0.4402 ( 16582 PWs) bands (ev): -42.1756 -42.1756 -42.1663 -42.1663 -42.1545 -42.1545 -42.1469 -42.1469 -40.7733 -40.7733 -12.5999 -12.5999 -12.4004 -12.4004 -8.0042 -8.0042 -1.5604 -1.5604 -1.3502 -1.3502 -1.1851 -1.1851 -1.0032 -1.0032 -0.6432 -0.6432 -0.3458 -0.3458 2.2267 2.2267 2.4685 2.4685 2.5191 2.5191 6.3489 6.3489 6.7014 6.7014 6.9849 6.9849 8.0536 8.0536 k =-0.1540 0.2531 0.4586 ( 16582 PWs) bands (ev): -42.1756 -42.1756 -42.1663 -42.1663 -42.1545 -42.1545 -42.1469 -42.1469 -40.7733 -40.7733 -12.5902 -12.5902 -12.3983 -12.3983 -8.0077 -8.0077 -1.5736 -1.5736 -1.3988 -1.3988 -1.1878 -1.1878 -0.9990 -0.9990 -0.6595 -0.6595 -0.3414 -0.3414 2.2207 2.2207 2.4829 2.4829 2.5305 2.5305 6.4019 6.4019 6.6203 6.6203 6.9713 6.9713 7.9921 7.9921 k =-0.1602 0.2633 0.4769 ( 16596 PWs) bands (ev): -42.1755 -42.1755 -42.1663 -42.1663 -42.1545 -42.1545 -42.1469 -42.1469 -40.7732 -40.7732 -12.5804 -12.5804 -12.3965 -12.3965 -8.0111 -8.0111 -1.5914 -1.5914 -1.4476 -1.4476 -1.1865 -1.1865 -0.9898 -0.9898 -0.6757 -0.6757 -0.3370 -0.3370 2.2156 2.2156 2.4970 2.4970 2.5417 2.5417 6.4367 6.4367 6.5411 6.5411 6.9773 6.9773 7.9314 7.9314 k =-0.1664 0.2734 0.4953 ( 16596 PWs) bands (ev): -42.1755 -42.1755 -42.1663 -42.1663 -42.1545 -42.1545 -42.1469 -42.1469 -40.7732 -40.7732 -12.5708 -12.5708 -12.3950 -12.3950 -8.0143 -8.0143 -1.6126 -1.6126 -1.4958 -1.4958 -1.1812 -1.1812 -0.9772 -0.9772 -0.6922 -0.6922 -0.3328 -0.3328 2.2115 2.2115 2.5107 2.5107 2.5526 2.5526 6.4462 6.4462 6.4690 6.4690 7.0055 7.0055 7.8719 7.8719 k =-0.1725 0.2835 0.5136 ( 16594 PWs) bands (ev): -42.1755 -42.1755 -42.1663 -42.1663 -42.1545 -42.1545 -42.1468 -42.1468 -40.7732 -40.7732 -12.5613 -12.5613 -12.3938 -12.3938 -8.0174 -8.0174 -1.6361 -1.6361 -1.5426 -1.5426 -1.1722 -1.1722 -0.9626 -0.9626 -0.7089 -0.7089 -0.3288 -0.3288 2.2083 2.2083 2.5238 2.5238 2.5632 2.5632 6.3850 6.3850 6.4519 6.4519 7.0540 7.0540 7.8139 7.8139 k =-0.1787 0.2936 0.5320 ( 16602 PWs) bands (ev): -42.1754 -42.1754 -42.1663 -42.1663 -42.1545 -42.1545 -42.1468 -42.1468 -40.7732 -40.7732 -12.5519 -12.5519 -12.3931 -12.3931 -8.0204 -8.0204 -1.6608 -1.6608 -1.5873 -1.5873 -1.1602 -1.1602 -0.9467 -0.9467 -0.7259 -0.7259 -0.3251 -0.3251 2.2060 2.2060 2.5363 2.5363 2.5733 2.5733 6.3131 6.3131 6.4351 6.4351 7.1178 7.1178 7.7577 7.7577 k =-0.1848 0.3038 0.5503 ( 16602 PWs) bands (ev): -42.1754 -42.1754 -42.1663 -42.1663 -42.1545 -42.1545 -42.1468 -42.1468 -40.7732 -40.7732 -12.5427 -12.5427 -12.3927 -12.3927 -8.0232 -8.0232 -1.6859 -1.6859 -1.6293 -1.6293 -1.1458 -1.1458 -0.9301 -0.9301 -0.7434 -0.7434 -0.3218 -0.3218 2.2048 2.2048 2.5481 2.5481 2.5829 2.5829 6.2437 6.2437 6.4109 6.4109 7.1920 7.1920 7.7035 7.7035 k =-0.1910 0.3139 0.5686 ( 16616 PWs) bands (ev): -42.1753 -42.1753 -42.1663 -42.1663 -42.1545 -42.1545 -42.1468 -42.1468 -40.7732 -40.7732 -12.5338 -12.5338 -12.3927 -12.3927 -8.0258 -8.0258 -1.7114 -1.7114 -1.6674 -1.6674 -1.1296 -1.1296 -0.9132 -0.9132 -0.7610 -0.7610 -0.3189 -0.3189 2.2046 2.2046 2.5590 2.5590 2.5920 2.5920 6.1777 6.1777 6.3825 6.3825 7.2728 7.2728 7.6518 7.6518 k =-0.1972 0.3240 0.5870 ( 16598 PWs) bands (ev): -42.1753 -42.1753 -42.1663 -42.1663 -42.1545 -42.1545 -42.1468 -42.1468 -40.7732 -40.7732 -12.5251 -12.5251 -12.3932 -12.3932 -8.0282 -8.0282 -1.7378 -1.7378 -1.7002 -1.7002 -1.1122 -1.1122 -0.8968 -0.8968 -0.7785 -0.7785 -0.3166 -0.3166 2.2054 2.2054 2.5689 2.5689 2.6003 2.6003 6.1153 6.1153 6.3524 6.3524 7.3576 7.3576 7.6029 7.6029 k =-0.2033 0.3341 0.6053 ( 16600 PWs) bands (ev): -42.1753 -42.1753 -42.1663 -42.1663 -42.1545 -42.1545 -42.1467 -42.1467 -40.7732 -40.7732 -12.5167 -12.5167 -12.3941 -12.3941 -8.0304 -8.0304 -1.7658 -1.7658 -1.7264 -1.7264 -1.0940 -1.0940 -0.8819 -0.8819 -0.7949 -0.7949 -0.3148 -0.3148 2.2072 2.2072 2.5778 2.5778 2.6079 2.6079 6.0569 6.0569 6.3221 6.3221 7.4441 7.4441 7.5576 7.5576 k =-0.2095 0.3443 0.6237 ( 16606 PWs) bands (ev): -42.1752 -42.1752 -42.1663 -42.1663 -42.1545 -42.1545 -42.1467 -42.1467 -40.7732 -40.7732 -12.5087 -12.5087 -12.3956 -12.3956 -8.0323 -8.0323 -1.7942 -1.7942 -1.7466 -1.7466 -1.0754 -1.0754 -0.8714 -0.8714 -0.8074 -0.8074 -0.3137 -0.3137 2.2100 2.2100 2.5855 2.5855 2.6146 2.6146 6.0027 6.0027 6.2926 6.2926 7.5041 7.5041 7.5433 7.5433 k =-0.2157 0.3544 0.6420 ( 16594 PWs) bands (ev): -42.1752 -42.1752 -42.1663 -42.1663 -42.1545 -42.1545 -42.1467 -42.1467 -40.7732 -40.7732 -12.5010 -12.5010 -12.3975 -12.3975 -8.0341 -8.0341 -1.8214 -1.8214 -1.7620 -1.7620 -1.0567 -1.0567 -0.8712 -0.8712 -0.8099 -0.8099 -0.3134 -0.3134 2.2137 2.2137 2.5918 2.5918 2.6204 2.6204 5.9530 5.9530 6.2648 6.2648 7.4703 7.4703 7.6265 7.6265 k =-0.2218 0.3645 0.6604 ( 16594 PWs) bands (ev): -42.1752 -42.1752 -42.1663 -42.1663 -42.1545 -42.1545 -42.1467 -42.1467 -40.7732 -40.7732 -12.4937 -12.4937 -12.3999 -12.3999 -8.0356 -8.0356 -1.8461 -1.8461 -1.7734 -1.7734 -1.0384 -1.0384 -0.8830 -0.8830 -0.8011 -0.8011 -0.3137 -0.3137 2.2184 2.2184 2.5968 2.5968 2.6252 2.6252 5.9080 5.9080 6.2389 6.2389 7.4344 7.4344 7.7147 7.7147 k =-0.2280 0.3746 0.6787 ( 16594 PWs) bands (ev): -42.1752 -42.1752 -42.1664 -42.1664 -42.1545 -42.1545 -42.1467 -42.1467 -40.7732 -40.7732 -12.4869 -12.4869 -12.4028 -12.4028 -8.0368 -8.0368 -1.8680 -1.8680 -1.7810 -1.7810 -1.0206 -1.0206 -0.9007 -0.9007 -0.7864 -0.7864 -0.3149 -0.3149 2.2240 2.2240 2.6003 2.6003 2.6290 2.6290 5.8677 5.8677 6.2155 6.2155 7.4018 7.4018 7.8019 7.8019 k =-0.2341 0.3848 0.6970 ( 16596 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1545 -42.1545 -42.1466 -42.1466 -40.7732 -40.7732 -12.4805 -12.4805 -12.4062 -12.4062 -8.0378 -8.0378 -1.8865 -1.8865 -1.7851 -1.7851 -1.0041 -1.0041 -0.9205 -0.9205 -0.7695 -0.7695 -0.3169 -0.3169 2.2305 2.2305 2.6023 2.6023 2.6316 2.6316 5.8325 5.8325 6.1947 6.1947 7.3729 7.3729 7.8862 7.8862 k =-0.2403 0.3949 0.7154 ( 16580 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1545 -42.1545 -42.1466 -42.1466 -40.7732 -40.7732 -12.4746 -12.4746 -12.4102 -12.4102 -8.0385 -8.0385 -1.9017 -1.9017 -1.7857 -1.7857 -0.9901 -0.9901 -0.9400 -0.9400 -0.7516 -0.7516 -0.3197 -0.3197 2.2377 2.2377 2.6026 2.6026 2.6330 2.6330 5.8023 5.8023 6.1767 6.1767 7.3479 7.3479 7.9653 7.9653 k =-0.2465 0.4050 0.7337 ( 16596 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4691 -12.4691 -12.4146 -12.4146 -8.0389 -8.0389 -1.9133 -1.9133 -1.7827 -1.7827 -0.9854 -0.9854 -0.9521 -0.9521 -0.7331 -0.7331 -0.3234 -0.3234 2.2457 2.2457 2.6012 2.6012 2.6331 2.6331 5.7772 5.7772 6.1617 6.1617 7.3270 7.3270 8.0350 8.0350 k =-0.2526 0.4151 0.7521 ( 16600 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4642 -12.4642 -12.4196 -12.4196 -8.0391 -8.0391 -1.9213 -1.9213 -1.7762 -1.7762 -0.9994 -0.9994 -0.9472 -0.9472 -0.7141 -0.7141 -0.3279 -0.3279 2.2544 2.2544 2.5981 2.5981 2.6321 2.6321 5.7573 5.7573 6.1497 6.1497 7.3103 7.3103 8.0883 8.0883 k =-0.2588 0.4253 0.7704 ( 16606 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4598 -12.4598 -12.4250 -12.4250 -8.0390 -8.0390 -1.9257 -1.9257 -1.7662 -1.7662 -1.0211 -1.0211 -0.9362 -0.9362 -0.6949 -0.6949 -0.3332 -0.3332 2.2636 2.2636 2.5933 2.5933 2.6297 2.6297 5.7425 5.7425 6.1407 6.1407 7.2979 7.2979 8.1148 8.1148 k =-0.2649 0.4354 0.7888 ( 16610 PWs) bands (ev): -42.1751 -42.1751 -42.1665 -42.1665 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4559 -12.4559 -12.4309 -12.4309 -8.0386 -8.0386 -1.9265 -1.9265 -1.7527 -1.7527 -1.0446 -1.0446 -0.9250 -0.9250 -0.6753 -0.6753 -0.3393 -0.3393 2.2734 2.2734 2.5867 2.5867 2.6260 2.6260 5.7329 5.7329 6.1348 6.1348 7.2898 7.2898 8.1075 8.1075 k =-0.2711 0.4455 0.8071 ( 16600 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1546 -42.1546 -42.1465 -42.1465 -40.7732 -40.7732 -12.4525 -12.4525 -12.4373 -12.4373 -8.0380 -8.0380 -1.9237 -1.9237 -1.7358 -1.7358 -1.0688 -1.0688 -0.9146 -0.9146 -0.6557 -0.6557 -0.3461 -0.3461 2.2836 2.2836 2.5786 2.5786 2.6210 2.6210 5.7283 5.7283 6.1319 6.1319 7.2861 7.2861 8.0706 8.0706 k =-0.2773 0.4556 0.8254 ( 16604 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1546 -42.1546 -42.1465 -42.1465 -40.7732 -40.7732 -12.4497 -12.4497 -12.4441 -12.4441 -8.0371 -8.0371 -1.9173 -1.9173 -1.7155 -1.7155 -1.0932 -1.0932 -0.9052 -0.9052 -0.6359 -0.6359 -0.3535 -0.3535 2.2941 2.2941 2.5688 2.5688 2.6147 2.6147 5.7286 5.7286 6.1320 6.1320 7.2868 7.2868 8.0148 8.0148 k =-0.2773 0.4556 0.8254 ( 16604 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1546 -42.1546 -42.1465 -42.1465 -40.7732 -40.7732 -12.4497 -12.4497 -12.4441 -12.4441 -8.0371 -8.0371 -1.9173 -1.9173 -1.7155 -1.7155 -1.0932 -1.0932 -0.9052 -0.9052 -0.6359 -0.6359 -0.3535 -0.3535 2.2941 2.2941 2.5688 2.5688 2.6147 2.6147 5.7286 5.7286 6.1320 6.1320 7.2868 7.2868 8.0148 8.0148 k =-0.2680 0.4405 0.8369 ( 16609 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1546 -42.1546 -42.1465 -42.1465 -40.7732 -40.7732 -12.4497 -12.4497 -12.4441 -12.4441 -8.0371 -8.0371 -1.9179 -1.9179 -1.7163 -1.7163 -1.0938 -1.0938 -0.9039 -0.9039 -0.6354 -0.6354 -0.3536 -0.3536 2.2945 2.2945 2.5688 2.5688 2.6143 2.6143 5.7312 5.7312 6.1338 6.1338 7.2897 7.2897 8.0157 8.0157 k =-0.2588 0.4253 0.8484 ( 16619 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1547 -42.1547 -42.1466 -42.1466 -40.7732 -40.7732 -12.4498 -12.4498 -12.4440 -12.4440 -8.0371 -8.0371 -1.9199 -1.9199 -1.7187 -1.7187 -1.0953 -1.0953 -0.9001 -0.9001 -0.6338 -0.6338 -0.3539 -0.3539 2.2956 2.2956 2.5690 2.5690 2.6132 2.6132 5.7387 5.7387 6.1393 6.1393 7.2984 7.2984 8.0183 8.0183 k =-0.2496 0.4101 0.8599 ( 16625 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1547 -42.1547 -42.1466 -42.1466 -40.7732 -40.7732 -12.4499 -12.4499 -12.4437 -12.4437 -8.0370 -8.0370 -1.9232 -1.9232 -1.7226 -1.7226 -1.0975 -1.0975 -0.8941 -0.8941 -0.6312 -0.6312 -0.3543 -0.3543 2.2974 2.2974 2.5692 2.5692 2.6113 2.6113 5.7512 5.7512 6.1483 6.1483 7.3127 7.3127 8.0220 8.0220 k =-0.2403 0.3949 0.8714 ( 16619 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1547 -42.1547 -42.1466 -42.1466 -40.7732 -40.7732 -12.4501 -12.4501 -12.4434 -12.4434 -8.0370 -8.0370 -1.9277 -1.9277 -1.7280 -1.7280 -1.1002 -1.1002 -0.8863 -0.8863 -0.6276 -0.6276 -0.3549 -0.3549 2.3000 2.3000 2.5694 2.5694 2.6087 2.6087 5.7687 5.7687 6.1609 6.1609 7.3324 7.3324 8.0260 8.0260 k =-0.2311 0.3798 0.8828 ( 16613 PWs) bands (ev): -42.1750 -42.1750 -42.1664 -42.1664 -42.1547 -42.1547 -42.1466 -42.1466 -40.7732 -40.7732 -12.4504 -12.4504 -12.4430 -12.4430 -8.0369 -8.0369 -1.9334 -1.9334 -1.7348 -1.7348 -1.1029 -1.1029 -0.8772 -0.8772 -0.6231 -0.6231 -0.3557 -0.3557 2.3034 2.3034 2.5698 2.5698 2.6054 2.6054 5.7912 5.7912 6.1770 6.1770 7.3574 7.3574 8.0281 8.0281 k =-0.2219 0.3646 0.8943 ( 16594 PWs) bands (ev): -42.1749 -42.1749 -42.1664 -42.1664 -42.1547 -42.1547 -42.1466 -42.1466 -40.7732 -40.7732 -12.4507 -12.4507 -12.4426 -12.4426 -8.0369 -8.0369 -1.9401 -1.9401 -1.7428 -1.7428 -1.1054 -1.1054 -0.8671 -0.8671 -0.6177 -0.6177 -0.3568 -0.3568 2.3076 2.3076 2.5701 2.5701 2.6016 2.6016 5.8187 5.8187 6.1963 6.1963 7.3871 7.3871 8.0248 8.0248 k =-0.2126 0.3494 0.9058 ( 16596 PWs) bands (ev): -42.1749 -42.1749 -42.1664 -42.1664 -42.1548 -42.1548 -42.1467 -42.1467 -40.7732 -40.7732 -12.4511 -12.4511 -12.4420 -12.4420 -8.0368 -8.0368 -1.9476 -1.9476 -1.7519 -1.7519 -1.1075 -1.1075 -0.8566 -0.8566 -0.6116 -0.6116 -0.3580 -0.3580 2.3126 2.3126 2.5706 2.5706 2.5972 2.5972 5.8509 5.8509 6.2188 6.2188 7.4210 7.4210 8.0102 8.0102 k =-0.2034 0.3342 0.9173 ( 16592 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1548 -42.1548 -42.1467 -42.1467 -40.7732 -40.7732 -12.4515 -12.4515 -12.4414 -12.4414 -8.0367 -8.0367 -1.9559 -1.9559 -1.7621 -1.7621 -1.1089 -1.1089 -0.8459 -0.8459 -0.6048 -0.6048 -0.3595 -0.3595 2.3185 2.3185 2.5710 2.5710 2.5923 2.5923 5.8880 5.8880 6.2442 6.2442 7.4581 7.4581 7.9796 7.9796 k =-0.1942 0.3191 0.9287 ( 16587 PWs) bands (ev): -42.1748 -42.1748 -42.1663 -42.1663 -42.1548 -42.1548 -42.1467 -42.1467 -40.7732 -40.7732 -12.4520 -12.4520 -12.4407 -12.4407 -8.0367 -8.0367 -1.9648 -1.9648 -1.7730 -1.7730 -1.1095 -1.1095 -0.8354 -0.8354 -0.5974 -0.5974 -0.3612 -0.3612 2.3253 2.3253 2.5714 2.5714 2.5872 2.5872 5.9299 5.9299 6.2721 6.2721 7.4970 7.4970 7.9355 7.9355 k =-0.1849 0.3039 0.9402 ( 16591 PWs) bands (ev): -42.1748 -42.1748 -42.1662 -42.1662 -42.1549 -42.1549 -42.1468 -42.1468 -40.7732 -40.7732 -12.4525 -12.4525 -12.4399 -12.4399 -8.0366 -8.0366 -1.9742 -1.9742 -1.7846 -1.7846 -1.1092 -1.1092 -0.8254 -0.8254 -0.5896 -0.5896 -0.3631 -0.3631 2.3330 2.3330 2.5715 2.5715 2.5820 2.5820 5.9764 5.9764 6.3024 6.3024 7.5345 7.5345 7.8868 7.8868 k =-0.1757 0.2887 0.9517 ( 16595 PWs) bands (ev): -42.1747 -42.1747 -42.1662 -42.1662 -42.1549 -42.1549 -42.1468 -42.1468 -40.7732 -40.7732 -12.4531 -12.4531 -12.4390 -12.4390 -8.0365 -8.0365 -1.9838 -1.9838 -1.7967 -1.7967 -1.1081 -1.1081 -0.8160 -0.8160 -0.5815 -0.5815 -0.3653 -0.3653 2.3415 2.3415 2.5705 2.5705 2.5777 2.5777 6.0274 6.0274 6.3345 6.3345 7.5643 7.5643 7.8448 7.8448 k =-0.1665 0.2735 0.9632 ( 16591 PWs) bands (ev): -42.1747 -42.1747 -42.1661 -42.1661 -42.1550 -42.1550 -42.1469 -42.1469 -40.7732 -40.7732 -12.4538 -12.4538 -12.4381 -12.4381 -8.0364 -8.0364 -1.9936 -1.9936 -1.8092 -1.8092 -1.1060 -1.1060 -0.8075 -0.8075 -0.5732 -0.5732 -0.3676 -0.3676 2.3510 2.3510 2.5669 2.5669 2.5759 2.5759 6.0828 6.0828 6.3679 6.3679 7.5746 7.5746 7.8245 7.8245 k =-0.1572 0.2584 0.9747 ( 16573 PWs) bands (ev): -42.1746 -42.1746 -42.1661 -42.1661 -42.1550 -42.1550 -42.1469 -42.1469 -40.7732 -40.7732 -12.4545 -12.4545 -12.4372 -12.4372 -8.0363 -8.0363 -2.0033 -2.0033 -1.8218 -1.8218 -1.1031 -1.1031 -0.8000 -0.8000 -0.5648 -0.5648 -0.3700 -0.3700 2.3612 2.3612 2.5616 2.5616 2.5759 2.5759 6.1424 6.1424 6.4019 6.4019 7.5566 7.5566 7.8364 7.8364 k =-0.1480 0.2432 0.9861 ( 16579 PWs) bands (ev): -42.1746 -42.1746 -42.1660 -42.1660 -42.1551 -42.1551 -42.1470 -42.1470 -40.7732 -40.7732 -12.4552 -12.4552 -12.4361 -12.4361 -8.0362 -8.0362 -2.0129 -2.0129 -1.8344 -1.8344 -1.0993 -1.0993 -0.7936 -0.7936 -0.5566 -0.5566 -0.3725 -0.3725 2.3721 2.3721 2.5558 2.5558 2.5764 2.5764 6.2060 6.2060 6.4359 6.4359 7.5181 7.5181 7.8737 7.8737 k =-0.1388 0.2280 0.9976 ( 16587 PWs) bands (ev): -42.1746 -42.1746 -42.1660 -42.1660 -42.1551 -42.1551 -42.1470 -42.1470 -40.7732 -40.7732 -12.4560 -12.4560 -12.4351 -12.4351 -8.0361 -8.0361 -2.0221 -2.0221 -1.8469 -1.8469 -1.0947 -1.0947 -0.7884 -0.7884 -0.5488 -0.5488 -0.3750 -0.3750 2.3836 2.3836 2.5501 2.5501 2.5770 2.5770 6.2735 6.2735 6.4689 6.4689 7.4714 7.4714 7.9247 7.9247 k =-0.1295 0.2128 1.0091 ( 16588 PWs) bands (ev): -42.1745 -42.1745 -42.1659 -42.1659 -42.1552 -42.1552 -42.1471 -42.1471 -40.7732 -40.7732 -12.4569 -12.4569 -12.4339 -12.4339 -8.0360 -8.0360 -2.0309 -2.0309 -1.8591 -1.8591 -1.0894 -1.0894 -0.7844 -0.7844 -0.5416 -0.5416 -0.3772 -0.3772 2.3955 2.3955 2.5445 2.5445 2.5777 2.5777 6.3443 6.3443 6.4997 6.4997 7.4239 7.4239 7.9828 7.9828 k =-0.1203 0.1977 1.0206 ( 16584 PWs) bands (ev): -42.1745 -42.1745 -42.1659 -42.1659 -42.1552 -42.1552 -42.1471 -42.1471 -40.7732 -40.7732 -12.4578 -12.4578 -12.4328 -12.4328 -8.0359 -8.0359 -2.0391 -2.0391 -1.8708 -1.8708 -1.0835 -1.0835 -0.7817 -0.7817 -0.5354 -0.5354 -0.3790 -0.3790 2.4078 2.4078 2.5392 2.5392 2.5784 2.5784 6.4183 6.4183 6.5273 6.5273 7.3795 7.3795 8.0445 8.0445 k =-0.1110 0.1825 1.0320 ( 16586 PWs) bands (ev): -42.1744 -42.1744 -42.1658 -42.1658 -42.1553 -42.1553 -42.1472 -42.1472 -40.7732 -40.7732 -12.4587 -12.4587 -12.4316 -12.4316 -8.0358 -8.0358 -2.0466 -2.0466 -1.8821 -1.8821 -1.0769 -1.0769 -0.7802 -0.7802 -0.5303 -0.5303 -0.3801 -0.3801 2.4201 2.4201 2.5343 2.5343 2.5792 2.5792 6.4946 6.4946 6.5505 6.5505 7.3403 7.3403 8.1081 8.1081 k =-0.1018 0.1673 1.0435 ( 16588 PWs) bands (ev): -42.1744 -42.1744 -42.1658 -42.1658 -42.1553 -42.1553 -42.1472 -42.1472 -40.7732 -40.7732 -12.4597 -12.4597 -12.4304 -12.4304 -8.0357 -8.0357 -2.0533 -2.0533 -1.8927 -1.8927 -1.0698 -1.0698 -0.7799 -0.7799 -0.5268 -0.5268 -0.3803 -0.3803 2.4324 2.4324 2.5300 2.5300 2.5800 2.5800 6.5645 6.5645 6.5764 6.5764 7.3079 7.3079 8.1457 8.1457 k =-0.0926 0.1521 1.0550 ( 16583 PWs) bands (ev): -42.1743 -42.1743 -42.1658 -42.1658 -42.1553 -42.1553 -42.1473 -42.1473 -40.7732 -40.7732 -12.4608 -12.4608 -12.4291 -12.4291 -8.0356 -8.0356 -2.0592 -2.0592 -1.9026 -1.9026 -1.0623 -1.0623 -0.7806 -0.7806 -0.5251 -0.5251 -0.3794 -0.3794 2.4444 2.4444 2.5261 2.5261 2.5808 2.5808 6.5775 6.5775 6.6534 6.6534 7.2828 7.2828 8.0753 8.0753 k =-0.0926 0.1521 1.0550 ( 16583 PWs) bands (ev): -42.1743 -42.1743 -42.1658 -42.1658 -42.1553 -42.1553 -42.1473 -42.1473 -40.7732 -40.7732 -12.4608 -12.4608 -12.4291 -12.4291 -8.0356 -8.0356 -2.0592 -2.0592 -1.9026 -1.9026 -1.0623 -1.0623 -0.7806 -0.7806 -0.5251 -0.5251 -0.3794 -0.3794 2.4444 2.4444 2.5261 2.5261 2.5808 2.5808 6.5775 6.5775 6.6534 6.6534 7.2828 7.2828 8.0753 8.0753 k =-0.0823 0.1352 1.0550 ( 16580 PWs) bands (ev): -42.1743 -42.1743 -42.1657 -42.1657 -42.1554 -42.1554 -42.1473 -42.1473 -40.7732 -40.7732 -12.4614 -12.4614 -12.4262 -12.4262 -8.0360 -8.0360 -2.0683 -2.0683 -1.9175 -1.9175 -1.0464 -1.0464 -0.7874 -0.7874 -0.5275 -0.5275 -0.3795 -0.3795 2.4549 2.4549 2.5261 2.5261 2.5849 2.5849 6.5675 6.5675 6.7046 6.7046 7.2555 7.2555 8.0228 8.0228 k =-0.0720 0.1183 1.0550 ( 16575 PWs) bands (ev): -42.1743 -42.1743 -42.1657 -42.1657 -42.1554 -42.1554 -42.1473 -42.1473 -40.7732 -40.7732 -12.4620 -12.4620 -12.4237 -12.4237 -8.0364 -8.0364 -2.0765 -2.0765 -1.9309 -1.9309 -1.0305 -1.0305 -0.7951 -0.7951 -0.5298 -0.5298 -0.3797 -0.3797 2.4649 2.4649 2.5263 2.5263 2.5885 2.5885 6.5541 6.5541 6.7551 6.7551 7.2354 7.2354 7.9705 7.9705 k =-0.0617 0.1014 1.0550 ( 16578 PWs) bands (ev): -42.1743 -42.1743 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4625 -12.4625 -12.4214 -12.4214 -8.0367 -8.0367 -2.0835 -2.0835 -1.9425 -1.9425 -1.0148 -1.0148 -0.8036 -0.8036 -0.5319 -0.5319 -0.3799 -0.3799 2.4741 2.4741 2.5267 2.5267 2.5917 2.5917 6.5386 6.5386 6.8039 6.8039 7.2214 7.2214 7.9194 7.9194 k =-0.0514 0.0845 1.0550 ( 16581 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4629 -12.4629 -12.4195 -12.4195 -8.0370 -8.0370 -2.0895 -2.0895 -1.9525 -1.9525 -0.9995 -0.9995 -0.8127 -0.8127 -0.5337 -0.5337 -0.3802 -0.3802 2.4820 2.4820 2.5274 2.5274 2.5944 2.5944 6.5225 6.5225 6.8500 6.8500 7.2123 7.2123 7.8709 7.8709 k =-0.0411 0.0676 1.0550 ( 16577 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4633 -12.4633 -12.4179 -12.4179 -8.0373 -8.0373 -2.0944 -2.0944 -1.9606 -1.9606 -0.9851 -0.9851 -0.8221 -0.8221 -0.5353 -0.5353 -0.3804 -0.3804 2.4884 2.4884 2.5284 2.5284 2.5966 2.5966 6.5072 6.5072 6.8921 6.8921 7.2067 7.2067 7.8267 7.8267 k =-0.0309 0.0507 1.0550 ( 16581 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4636 -12.4636 -12.4167 -12.4167 -8.0375 -8.0375 -2.0983 -2.0983 -1.9670 -1.9670 -0.9720 -0.9720 -0.8313 -0.8313 -0.5366 -0.5366 -0.3807 -0.3807 2.4932 2.4932 2.5296 2.5296 2.5984 2.5984 6.4941 6.4941 6.9282 6.9282 7.2036 7.2036 7.7886 7.7886 k =-0.0206 0.0338 1.0550 ( 16590 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4638 -12.4638 -12.4158 -12.4158 -8.0376 -8.0376 -2.1010 -2.1010 -1.9716 -1.9716 -0.9611 -0.9611 -0.8393 -0.8393 -0.5375 -0.5375 -0.3808 -0.3808 2.4965 2.4965 2.5308 2.5308 2.5997 2.5997 6.4840 6.4840 6.9565 6.9565 7.2021 7.2021 7.7590 7.7590 k =-0.0103 0.0169 1.0550 ( 16590 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4153 -12.4153 -8.0377 -8.0377 -2.1027 -2.1027 -1.9744 -1.9744 -0.9537 -0.9537 -0.8450 -0.8450 -0.5380 -0.5380 -0.3809 -0.3809 2.4983 2.4983 2.5316 2.5316 2.6005 2.6005 6.4777 6.4777 6.9745 6.9745 7.2014 7.2014 7.7400 7.7400 k = 0.0000 0.0000 1.0550 ( 16580 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4640 -12.4640 -12.4151 -12.4151 -8.0377 -8.0377 -2.1032 -2.1032 -1.9753 -1.9753 -0.9510 -0.9510 -0.8472 -0.8472 -0.5382 -0.5382 -0.3810 -0.3810 2.4989 2.4989 2.5319 2.5319 2.6007 2.6007 6.4755 6.4755 6.9808 6.9808 7.2012 7.2012 7.7334 7.7334 k = 0.0000 0.0000 1.0550 ( 16580 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4640 -12.4640 -12.4151 -12.4151 -8.0377 -8.0377 -2.1032 -2.1032 -1.9753 -1.9753 -0.9510 -0.9510 -0.8472 -0.8472 -0.5382 -0.5382 -0.3810 -0.3810 2.4989 2.4989 2.5319 2.5319 2.6007 2.6007 6.4755 6.4755 6.9808 6.9808 7.2012 7.2012 7.7334 7.7334 k = 0.0179 0.0109 1.0550 ( 16580 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4640 -12.4640 -12.4151 -12.4151 -8.0377 -8.0377 -2.1030 -2.1030 -1.9756 -1.9756 -0.9519 -0.9519 -0.8459 -0.8459 -0.5391 -0.5391 -0.3802 -0.3802 2.4990 2.4990 2.5319 2.5319 2.6002 2.6002 6.4764 6.4764 6.9705 6.9705 7.2148 7.2148 7.7311 7.7311 k = 0.0357 0.0217 1.0550 ( 16590 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4640 -12.4640 -12.4151 -12.4151 -8.0377 -8.0377 -2.1022 -2.1022 -1.9766 -1.9766 -0.9544 -0.9544 -0.8423 -0.8423 -0.5415 -0.5415 -0.3781 -0.3781 2.4991 2.4991 2.5318 2.5318 2.5987 2.5987 6.4791 6.4791 6.9452 6.9452 7.2500 7.2500 7.7244 7.7244 k = 0.0536 0.0326 1.0550 ( 16590 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4640 -12.4640 -12.4151 -12.4151 -8.0377 -8.0377 -2.1010 -2.1010 -1.9782 -1.9782 -0.9582 -0.9582 -0.8368 -0.8368 -0.5455 -0.5455 -0.3746 -0.3746 2.4993 2.4993 2.5318 2.5318 2.5963 2.5963 6.4833 6.4833 6.9134 6.9134 7.2980 7.2980 7.7139 7.7139 k = 0.0714 0.0435 1.0550 ( 16578 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4640 -12.4640 -12.4151 -12.4151 -8.0377 -8.0377 -2.0993 -2.0993 -1.9804 -1.9804 -0.9629 -0.9629 -0.8296 -0.8296 -0.5508 -0.5508 -0.3702 -0.3702 2.4996 2.4996 2.5316 2.5316 2.5931 2.5931 6.4890 6.4890 6.8804 6.8804 7.3537 7.3537 7.7003 7.7003 k = 0.0893 0.0543 1.0550 ( 16574 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4151 -12.4151 -8.0377 -8.0377 -2.0972 -2.0972 -1.9832 -1.9832 -0.9680 -0.9680 -0.8214 -0.8214 -0.5571 -0.5571 -0.3650 -0.3650 2.4999 2.4999 2.5315 2.5315 2.5893 2.5893 6.4959 6.4959 6.8484 6.8484 7.4145 7.4145 7.6846 7.6846 k = 0.1071 0.0652 1.0550 ( 16568 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4151 -12.4151 -8.0377 -8.0377 -2.0948 -2.0948 -1.9863 -1.9863 -0.9733 -0.9733 -0.8123 -0.8123 -0.5643 -0.5643 -0.3595 -0.3595 2.5003 2.5003 2.5313 2.5313 2.5850 2.5850 6.5036 6.5036 6.8186 6.8186 7.4787 7.4787 7.6678 7.6678 k = 0.1250 0.0761 1.0550 ( 16568 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4151 -12.4151 -8.0377 -8.0377 -2.0920 -2.0920 -1.9898 -1.9898 -0.9784 -0.9784 -0.8028 -0.8028 -0.5719 -0.5719 -0.3539 -0.3539 2.5007 2.5007 2.5312 2.5312 2.5804 2.5804 6.5117 6.5117 6.7917 6.7917 7.5452 7.5452 7.6511 7.6511 k = 0.1429 0.0869 1.0550 ( 16574 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4151 -12.4151 -8.0377 -8.0377 -2.0891 -2.0891 -1.9934 -1.9934 -0.9832 -0.9832 -0.7932 -0.7932 -0.5799 -0.5799 -0.3484 -0.3484 2.5011 2.5011 2.5310 2.5310 2.5759 2.5759 6.5199 6.5199 6.7679 6.7679 7.6102 7.6102 7.6379 7.6379 k = 0.1607 0.0978 1.0550 ( 16566 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4151 -12.4151 -8.0377 -8.0377 -2.0861 -2.0861 -1.9971 -1.9971 -0.9875 -0.9875 -0.7839 -0.7839 -0.5879 -0.5879 -0.3433 -0.3433 2.5015 2.5015 2.5308 2.5308 2.5716 2.5716 6.5278 6.5278 6.7476 6.7476 7.6166 7.6166 7.6848 7.6848 k = 0.1786 0.1087 1.0550 ( 16576 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4152 -12.4152 -8.0377 -8.0377 -2.0832 -2.0832 -2.0007 -2.0007 -0.9912 -0.9912 -0.7751 -0.7751 -0.5955 -0.5955 -0.3389 -0.3389 2.5019 2.5019 2.5307 2.5307 2.5677 2.5677 6.5350 6.5350 6.7309 6.7309 7.6040 7.6040 7.7511 7.7511 k = 0.1964 0.1195 1.0550 ( 16570 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4152 -12.4152 -8.0377 -8.0377 -2.0806 -2.0806 -2.0038 -2.0038 -0.9941 -0.9941 -0.7674 -0.7674 -0.6022 -0.6022 -0.3352 -0.3352 2.5023 2.5023 2.5305 2.5305 2.5644 2.5644 6.5409 6.5409 6.7178 6.7178 7.5931 7.5931 7.8136 7.8136 k = 0.2143 0.1304 1.0550 ( 16580 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4152 -12.4152 -8.0376 -8.0376 -2.0784 -2.0784 -2.0063 -2.0063 -0.9963 -0.9963 -0.7613 -0.7613 -0.6076 -0.6076 -0.3325 -0.3325 2.5026 2.5026 2.5304 2.5304 2.5620 2.5620 6.5455 6.5455 6.7084 6.7084 7.5850 7.5850 7.8674 7.8674 k = 0.2321 0.1413 1.0550 ( 16580 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4152 -12.4152 -8.0376 -8.0376 -2.0770 -2.0770 -2.0080 -2.0080 -0.9976 -0.9976 -0.7573 -0.7573 -0.6112 -0.6112 -0.3308 -0.3308 2.5027 2.5027 2.5304 2.5304 2.5604 2.5604 6.5483 6.5483 6.7028 6.7028 7.5800 7.5800 7.9054 7.9054 k = 0.2500 0.1521 1.0550 ( 16580 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4152 -12.4152 -8.0376 -8.0376 -2.0765 -2.0765 -2.0085 -2.0085 -0.9980 -0.9980 -0.7560 -0.7560 -0.6124 -0.6124 -0.3303 -0.3303 2.5028 2.5028 2.5304 2.5304 2.5599 2.5599 6.5493 6.5493 6.7009 6.7009 7.5784 7.5784 7.9194 7.9194 k = 0.2500 0.1521 1.0550 ( 16580 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4152 -12.4152 -8.0376 -8.0376 -2.0765 -2.0765 -2.0085 -2.0085 -0.9980 -0.9980 -0.7560 -0.7560 -0.6124 -0.6124 -0.3303 -0.3303 2.5028 2.5028 2.5304 2.5304 2.5599 2.5599 6.5493 6.5493 6.7009 6.7009 7.5784 7.5784 7.9194 7.9194 k = 0.2407 0.1674 1.0435 ( 16582 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4152 -12.4152 -8.0377 -8.0377 -2.0760 -2.0760 -2.0079 -2.0079 -0.9985 -0.9985 -0.7559 -0.7559 -0.6130 -0.6130 -0.3299 -0.3299 2.5012 2.5012 2.5307 2.5307 2.5605 2.5605 6.5510 6.5510 6.6913 6.6913 7.5799 7.5799 7.9237 7.9237 k = 0.2315 0.1826 1.0320 ( 16590 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4152 -12.4152 -8.0377 -8.0377 -2.0745 -2.0745 -2.0060 -2.0060 -1.0000 -1.0000 -0.7558 -0.7558 -0.6148 -0.6148 -0.3290 -0.3290 2.4967 2.4967 2.5316 2.5316 2.5621 2.5621 6.5561 6.5561 6.6639 6.6639 7.5832 7.5832 7.9370 7.9370 k = 0.2222 0.1978 1.0205 ( 16582 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4640 -12.4640 -12.4152 -12.4152 -8.0377 -8.0377 -2.0720 -2.0720 -2.0028 -2.0028 -1.0023 -1.0023 -0.7557 -0.7557 -0.6177 -0.6177 -0.3274 -0.3274 2.4898 2.4898 2.5331 2.5331 2.5643 2.5643 6.5643 6.5643 6.6216 6.6216 7.5845 7.5845 7.9605 7.9605 k = 0.2130 0.2130 1.0090 ( 16586 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4640 -12.4640 -12.4153 -12.4153 -8.0377 -8.0377 -2.0684 -2.0684 -1.9983 -1.9983 -1.0054 -1.0054 -0.7558 -0.7558 -0.6217 -0.6217 -0.3254 -0.3254 2.4808 2.4808 2.5351 2.5351 2.5669 2.5669 6.5619 6.5619 6.5815 6.5815 7.5807 7.5807 7.9943 7.9943 k = 0.2037 0.2282 0.9975 ( 16594 PWs) bands (ev): -42.1743 -42.1743 -42.1657 -42.1657 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4641 -12.4641 -12.4154 -12.4154 -8.0378 -8.0378 -2.0640 -2.0640 -1.9927 -1.9927 -1.0092 -1.0092 -0.7561 -0.7561 -0.6265 -0.6265 -0.3229 -0.3229 2.4702 2.4702 2.5376 2.5376 2.5695 2.5695 6.5022 6.5022 6.5932 6.5932 7.5706 7.5706 8.0370 8.0370 k = 0.1944 0.2434 0.9860 ( 16584 PWs) bands (ev): -42.1743 -42.1743 -42.1657 -42.1657 -42.1553 -42.1553 -42.1473 -42.1473 -40.7732 -40.7732 -12.4642 -12.4642 -12.4154 -12.4154 -8.0378 -8.0378 -2.0586 -2.0586 -1.9860 -1.9860 -1.0135 -1.0135 -0.7568 -0.7568 -0.6321 -0.6321 -0.3201 -0.3201 2.4582 2.4582 2.5407 2.5407 2.5720 2.5720 6.4339 6.4339 6.6109 6.6109 7.5547 7.5547 8.0856 8.0856 k = 0.1852 0.2586 0.9744 ( 16570 PWs) bands (ev): -42.1743 -42.1743 -42.1657 -42.1657 -42.1553 -42.1553 -42.1473 -42.1473 -40.7732 -40.7732 -12.4643 -12.4643 -12.4155 -12.4155 -8.0379 -8.0379 -2.0524 -2.0524 -1.9782 -1.9782 -1.0182 -1.0182 -0.7582 -0.7582 -0.6382 -0.6382 -0.3171 -0.3171 2.4451 2.4451 2.5442 2.5442 2.5744 2.5744 6.3619 6.3619 6.6313 6.6313 7.5345 7.5345 8.1369 8.1369 k = 0.1759 0.2739 0.9629 ( 16568 PWs) bands (ev): -42.1744 -42.1744 -42.1658 -42.1658 -42.1553 -42.1553 -42.1473 -42.1473 -40.7732 -40.7732 -12.4644 -12.4644 -12.4156 -12.4156 -8.0379 -8.0379 -2.0453 -2.0453 -1.9694 -1.9694 -1.0230 -1.0230 -0.7604 -0.7604 -0.6446 -0.6446 -0.3141 -0.3141 2.4310 2.4310 2.5482 2.5482 2.5767 2.5767 6.2880 6.2880 6.6541 6.6541 7.5115 7.5115 8.1876 8.1876 k = 0.1667 0.2891 0.9514 ( 16574 PWs) bands (ev): -42.1744 -42.1744 -42.1658 -42.1658 -42.1552 -42.1552 -42.1472 -42.1472 -40.7732 -40.7732 -12.4645 -12.4645 -12.4158 -12.4158 -8.0380 -8.0380 -2.0376 -2.0376 -1.9597 -1.9597 -1.0279 -1.0279 -0.7635 -0.7635 -0.6512 -0.6512 -0.3111 -0.3111 2.4163 2.4163 2.5525 2.5525 2.5788 2.5788 6.2136 6.2136 6.6788 6.6788 7.4871 7.4871 8.2060 8.2060 k = 0.1574 0.3043 0.9399 ( 16580 PWs) bands (ev): -42.1745 -42.1745 -42.1658 -42.1658 -42.1552 -42.1552 -42.1472 -42.1472 -40.7732 -40.7732 -12.4646 -12.4646 -12.4159 -12.4159 -8.0381 -8.0381 -2.0292 -2.0292 -1.9493 -1.9493 -1.0326 -1.0326 -0.7678 -0.7678 -0.6578 -0.6578 -0.3082 -0.3082 2.4011 2.4011 2.5572 2.5572 2.5809 2.5809 6.1396 6.1396 6.7051 6.7051 7.4624 7.4624 8.1404 8.1404 k = 0.1481 0.3195 0.9284 ( 16590 PWs) bands (ev): -42.1745 -42.1745 -42.1659 -42.1659 -42.1551 -42.1551 -42.1471 -42.1471 -40.7732 -40.7732 -12.4647 -12.4647 -12.4160 -12.4160 -8.0381 -8.0381 -2.0202 -2.0202 -1.9382 -1.9382 -1.0370 -1.0370 -0.7733 -0.7733 -0.6644 -0.6644 -0.3055 -0.3055 2.3857 2.3857 2.5622 2.5622 2.5829 2.5829 6.0669 6.0669 6.7327 6.7327 7.4384 7.4384 8.0713 8.0713 k = 0.1389 0.3347 0.9169 ( 16594 PWs) bands (ev): -42.1746 -42.1746 -42.1659 -42.1659 -42.1551 -42.1551 -42.1471 -42.1471 -40.7732 -40.7732 -12.4648 -12.4648 -12.4161 -12.4161 -8.0382 -8.0382 -2.0109 -2.0109 -1.9266 -1.9266 -1.0410 -1.0410 -0.7801 -0.7801 -0.6706 -0.6706 -0.3030 -0.3030 2.3701 2.3701 2.5674 2.5674 2.5848 2.5848 5.9961 5.9961 6.7610 6.7610 7.4156 7.4156 8.0020 8.0020 k = 0.1296 0.3499 0.9054 ( 16600 PWs) bands (ev): -42.1746 -42.1746 -42.1660 -42.1660 -42.1550 -42.1550 -42.1470 -42.1470 -40.7732 -40.7732 -12.4650 -12.4650 -12.4163 -12.4163 -8.0383 -8.0383 -2.0011 -2.0011 -1.9147 -1.9147 -1.0444 -1.0444 -0.7882 -0.7882 -0.6767 -0.6767 -0.3007 -0.3007 2.3547 2.3547 2.5726 2.5726 2.5868 2.5868 5.9277 5.9277 6.7899 6.7899 7.3945 7.3945 7.9338 7.9338 k = 0.1204 0.3652 0.8939 ( 16604 PWs) bands (ev): -42.1747 -42.1747 -42.1660 -42.1660 -42.1550 -42.1550 -42.1470 -42.1470 -40.7732 -40.7732 -12.4651 -12.4651 -12.4164 -12.4164 -8.0384 -8.0384 -1.9912 -1.9912 -1.9025 -1.9025 -1.0470 -1.0470 -0.7975 -0.7975 -0.6824 -0.6824 -0.2988 -0.2988 2.3396 2.3396 2.5776 2.5776 2.5891 2.5891 5.8623 5.8623 6.8190 6.8190 7.3755 7.3755 7.8675 7.8675 k = 0.1111 0.3804 0.8824 ( 16598 PWs) bands (ev): -42.1747 -42.1747 -42.1661 -42.1661 -42.1549 -42.1549 -42.1469 -42.1469 -40.7732 -40.7732 -12.4652 -12.4652 -12.4165 -12.4165 -8.0384 -8.0384 -1.9812 -1.9812 -1.8903 -1.8903 -1.0487 -1.0487 -0.8080 -0.8080 -0.6879 -0.6879 -0.2972 -0.2972 2.3250 2.3250 2.5820 2.5820 2.5919 2.5919 5.8001 5.8001 6.8479 6.8479 7.3589 7.3589 7.8036 7.8036 k = 0.1019 0.3956 0.8709 ( 16594 PWs) bands (ev): -42.1748 -42.1748 -42.1661 -42.1661 -42.1549 -42.1549 -42.1469 -42.1469 -40.7732 -40.7732 -12.4654 -12.4654 -12.4167 -12.4167 -8.0385 -8.0385 -1.9712 -1.9712 -1.8783 -1.8783 -1.0495 -1.0495 -0.8196 -0.8196 -0.6931 -0.6931 -0.2959 -0.2959 2.3111 2.3111 2.5855 2.5855 2.5957 2.5957 5.7416 5.7416 6.8764 6.8764 7.3446 7.3446 7.7426 7.7426 k = 0.0926 0.4108 0.8594 ( 16604 PWs) bands (ev): -42.1748 -42.1748 -42.1662 -42.1662 -42.1548 -42.1548 -42.1468 -42.1468 -40.7732 -40.7732 -12.4655 -12.4655 -12.4168 -12.4168 -8.0386 -8.0386 -1.9613 -1.9613 -1.8665 -1.8665 -1.0491 -1.0491 -0.8320 -0.8320 -0.6981 -0.6981 -0.2948 -0.2948 2.2979 2.2979 2.5879 2.5879 2.6002 2.6002 5.6871 5.6871 6.9043 6.9043 7.3327 7.3327 7.6845 7.6845 k = 0.0833 0.4260 0.8478 ( 16600 PWs) bands (ev): -42.1749 -42.1749 -42.1662 -42.1662 -42.1548 -42.1548 -42.1468 -42.1468 -40.7732 -40.7732 -12.4656 -12.4656 -12.4169 -12.4169 -8.0387 -8.0387 -1.9519 -1.9519 -1.8552 -1.8552 -1.0476 -1.0476 -0.8452 -0.8452 -0.7028 -0.7028 -0.2941 -0.2941 2.2857 2.2857 2.5897 2.5897 2.6052 2.6052 5.6369 5.6369 6.9314 6.9314 7.3231 7.3231 7.6297 7.6297 k = 0.0741 0.4412 0.8363 ( 16592 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1547 -42.1547 -42.1468 -42.1468 -40.7732 -40.7732 -12.4657 -12.4657 -12.4170 -12.4170 -8.0387 -8.0387 -1.9428 -1.9428 -1.8447 -1.8447 -1.0448 -1.0448 -0.8591 -0.8591 -0.7072 -0.7072 -0.2935 -0.2935 2.2745 2.2745 2.5911 2.5911 2.6101 2.6101 5.5912 5.5912 6.9577 6.9577 7.3157 7.3157 7.5783 7.5783 k = 0.0648 0.4564 0.8248 ( 16590 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1547 -42.1547 -42.1467 -42.1467 -40.7732 -40.7732 -12.4658 -12.4658 -12.4171 -12.4171 -8.0388 -8.0388 -1.9344 -1.9344 -1.8349 -1.8349 -1.0406 -1.0406 -0.8734 -0.8734 -0.7112 -0.7112 -0.2932 -0.2932 2.2644 2.2644 2.5923 2.5923 2.6149 2.6149 5.5503 5.5503 6.9830 6.9830 7.3102 7.3102 7.5306 7.5306 k = 0.0556 0.4717 0.8133 ( 16584 PWs) bands (ev): -42.1750 -42.1750 -42.1663 -42.1663 -42.1547 -42.1547 -42.1467 -42.1467 -40.7732 -40.7732 -12.4659 -12.4659 -12.4172 -12.4172 -8.0388 -8.0388 -1.9268 -1.9268 -1.8261 -1.8261 -1.0352 -1.0352 -0.8882 -0.8882 -0.7149 -0.7149 -0.2930 -0.2930 2.2556 2.2556 2.5932 2.5932 2.6193 2.6193 5.5143 5.5143 7.0072 7.0072 7.3063 7.3063 7.4866 7.4866 k = 0.0463 0.4869 0.8018 ( 16582 PWs) bands (ev): -42.1750 -42.1750 -42.1663 -42.1663 -42.1546 -42.1546 -42.1467 -42.1467 -40.7732 -40.7732 -12.4660 -12.4660 -12.4173 -12.4173 -8.0389 -8.0389 -1.9201 -1.9201 -1.8184 -1.8184 -1.0283 -1.0283 -0.9031 -0.9031 -0.7182 -0.7182 -0.2929 -0.2929 2.2480 2.2480 2.5940 2.5940 2.6232 2.6232 5.4836 5.4836 7.0301 7.0301 7.3037 7.3037 7.4469 7.4469 k = 0.0370 0.5021 0.7903 ( 16574 PWs) bands (ev): -42.1750 -42.1750 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4660 -12.4660 -12.4174 -12.4174 -8.0389 -8.0389 -1.9143 -1.9143 -1.8120 -1.8120 -1.0202 -1.0202 -0.9180 -0.9180 -0.7209 -0.7209 -0.2929 -0.2929 2.2417 2.2417 2.5947 2.5947 2.6265 2.6265 5.4582 5.4582 7.0514 7.0514 7.3020 7.3020 7.4118 7.4118 k = 0.0278 0.5173 0.7788 ( 16570 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4661 -12.4661 -12.4174 -12.4174 -8.0390 -8.0390 -1.9098 -1.9098 -1.8069 -1.8069 -1.0108 -1.0108 -0.9328 -0.9328 -0.7231 -0.7231 -0.2929 -0.2929 2.2368 2.2368 2.5952 2.5952 2.6292 2.6292 5.4383 5.4383 7.0704 7.0704 7.3007 7.3007 7.3823 7.3823 k = 0.0185 0.5325 0.7673 ( 16568 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4661 -12.4661 -12.4175 -12.4175 -8.0390 -8.0390 -1.9064 -1.9064 -1.8032 -1.8032 -1.0003 -1.0003 -0.9472 -0.9472 -0.7247 -0.7247 -0.2930 -0.2930 2.2333 2.2333 2.5956 2.5956 2.6311 2.6311 5.4240 5.4240 7.0860 7.0860 7.2995 7.2995 7.3598 7.3598 k = 0.0093 0.5477 0.7558 ( 16570 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4662 -12.4662 -12.4175 -12.4175 -8.0390 -8.0390 -1.9044 -1.9044 -1.8010 -1.8010 -0.9890 -0.9890 -0.9608 -0.9608 -0.7257 -0.7257 -0.2930 -0.2930 2.2312 2.2312 2.5958 2.5958 2.6323 2.6323 5.4154 5.4154 7.0965 7.0965 7.2981 7.2981 7.3456 7.3456 k = 0.0000 0.5630 0.7443 ( 16582 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4662 -12.4662 -12.4175 -12.4175 -8.0390 -8.0390 -1.9037 -1.9037 -1.8002 -1.8002 -0.9805 -0.9805 -0.9701 -0.9701 -0.7260 -0.7260 -0.2930 -0.2930 2.2305 2.2305 2.5959 2.5959 2.6327 2.6327 5.4125 5.4125 7.1003 7.1003 7.2975 7.2975 7.3409 7.3409 k = 0.0000 0.5630 0.7443 ( 16582 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4662 -12.4662 -12.4175 -12.4175 -8.0390 -8.0390 -1.9037 -1.9037 -1.8002 -1.8002 -0.9805 -0.9805 -0.9701 -0.9701 -0.7260 -0.7260 -0.2930 -0.2930 2.2305 2.2305 2.5959 2.5959 2.6327 2.6327 5.4125 5.4125 7.1003 7.1003 7.2975 7.2975 7.3409 7.3409 k = 0.0185 0.5701 0.7389 ( 16577 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4661 -12.4661 -12.4176 -12.4176 -8.0390 -8.0390 -1.9041 -1.9041 -1.7995 -1.7995 -0.9837 -0.9837 -0.9673 -0.9673 -0.7253 -0.7253 -0.2935 -0.2935 2.2310 2.2310 2.5958 2.5958 2.6326 2.6326 5.4147 5.4147 7.0629 7.0629 7.3241 7.3241 7.3509 7.3509 k = 0.0370 0.5773 0.7334 ( 16579 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4658 -12.4658 -12.4180 -12.4180 -8.0390 -8.0390 -1.9052 -1.9052 -1.7973 -1.7973 -0.9897 -0.9897 -0.9623 -0.9623 -0.7232 -0.7232 -0.2950 -0.2950 2.2324 2.2324 2.5954 2.5954 2.6323 2.6323 5.4211 5.4211 6.9873 6.9873 7.3317 7.3317 7.4168 7.4168 k = 0.0555 0.5844 0.7280 ( 16585 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4654 -12.4654 -12.4187 -12.4187 -8.0389 -8.0389 -1.9069 -1.9069 -1.7939 -1.7939 -0.9967 -0.9967 -0.9571 -0.9571 -0.7199 -0.7199 -0.2974 -0.2974 2.2348 2.2348 2.5948 2.5948 2.6319 2.6319 5.4319 5.4319 6.9020 6.9020 7.3299 7.3299 7.5000 7.5000 k = 0.0739 0.5916 0.7226 ( 16592 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4648 -12.4648 -12.4196 -12.4196 -8.0389 -8.0389 -1.9090 -1.9090 -1.7894 -1.7894 -1.0041 -1.0041 -0.9519 -0.9519 -0.7153 -0.7153 -0.3007 -0.3007 2.2380 2.2380 2.5940 2.5940 2.6312 2.6312 5.4467 5.4467 6.8146 6.8146 7.3265 7.3265 7.5851 7.5851 k = 0.0924 0.5987 0.7172 ( 16594 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4641 -12.4641 -12.4208 -12.4208 -8.0388 -8.0388 -1.9114 -1.9114 -1.7840 -1.7840 -1.0120 -1.0120 -0.9469 -0.9469 -0.7097 -0.7097 -0.3048 -0.3048 2.2421 2.2421 2.5929 2.5929 2.6304 2.6304 5.4656 5.4656 6.7276 6.7276 7.3222 7.3222 7.6685 7.6685 k = 0.1109 0.6059 0.7118 ( 16591 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4631 -12.4631 -12.4222 -12.4222 -8.0387 -8.0387 -1.9137 -1.9137 -1.7780 -1.7780 -1.0201 -1.0201 -0.9419 -0.9419 -0.7032 -0.7032 -0.3095 -0.3095 2.2468 2.2468 2.5916 2.5916 2.6294 2.6294 5.4882 5.4882 6.6422 6.6422 7.3174 7.3174 7.7480 7.7480 k = 0.1294 0.6130 0.7064 ( 16602 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4621 -12.4621 -12.4238 -12.4238 -8.0386 -8.0386 -1.9160 -1.9160 -1.7714 -1.7714 -1.0284 -1.0284 -0.9371 -0.9371 -0.6961 -0.6961 -0.3148 -0.3148 2.2520 2.2520 2.5900 2.5900 2.6283 2.6283 5.5143 5.5143 6.5593 6.5593 7.3122 7.3122 7.8217 7.8217 k = 0.1479 0.6202 0.7010 ( 16604 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4609 -12.4609 -12.4258 -12.4258 -8.0385 -8.0385 -1.9179 -1.9179 -1.7645 -1.7645 -1.0368 -1.0368 -0.9323 -0.9323 -0.6884 -0.6884 -0.3204 -0.3204 2.2576 2.2576 2.5881 2.5881 2.6270 2.6270 5.5434 5.5434 6.4797 6.4797 7.3070 7.3070 7.8876 7.8876 k = 0.1664 0.6273 0.6956 ( 16599 PWs) bands (ev): -42.1751 -42.1751 -42.1665 -42.1665 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4595 -12.4595 -12.4279 -12.4279 -8.0384 -8.0384 -1.9195 -1.9195 -1.7574 -1.7574 -1.0453 -1.0453 -0.9277 -0.9277 -0.6805 -0.6805 -0.3261 -0.3261 2.2635 2.2635 2.5860 2.5860 2.6256 2.6256 5.5750 5.5750 6.4042 6.4042 7.3019 7.3019 7.9435 7.9435 k = 0.1848 0.6345 0.6901 ( 16602 PWs) bands (ev): -42.1751 -42.1751 -42.1665 -42.1665 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4580 -12.4580 -12.4303 -12.4303 -8.0382 -8.0382 -1.9207 -1.9207 -1.7502 -1.7502 -1.0537 -1.0537 -0.9233 -0.9233 -0.6724 -0.6724 -0.3319 -0.3319 2.2695 2.2695 2.5836 2.5836 2.6240 2.6240 5.6082 5.6082 6.3338 6.3338 7.2973 7.2973 7.9873 7.9873 k = 0.2033 0.6417 0.6847 ( 16609 PWs) bands (ev): -42.1751 -42.1751 -42.1665 -42.1665 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4564 -12.4564 -12.4328 -12.4328 -8.0381 -8.0381 -1.9213 -1.9213 -1.7430 -1.7430 -1.0620 -1.0620 -0.9190 -0.9190 -0.6643 -0.6643 -0.3374 -0.3374 2.2754 2.2754 2.5809 2.5809 2.6223 2.6223 5.6418 5.6418 6.2700 6.2700 7.2932 7.2932 8.0174 8.0174 k = 0.2218 0.6488 0.6793 ( 16605 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4546 -12.4546 -12.4356 -12.4356 -8.0379 -8.0379 -1.9213 -1.9213 -1.7359 -1.7359 -1.0702 -1.0702 -0.9150 -0.9150 -0.6565 -0.6565 -0.3425 -0.3425 2.2809 2.2809 2.5781 2.5781 2.6206 2.6206 5.6739 5.6739 6.2146 6.2146 7.2900 7.2900 8.0336 8.0336 k = 0.2403 0.6560 0.6739 ( 16612 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1546 -42.1546 -42.1466 -42.1466 -40.7732 -40.7732 -12.4528 -12.4528 -12.4385 -12.4385 -8.0376 -8.0376 -1.9206 -1.9206 -1.7289 -1.7289 -1.0781 -1.0781 -0.9113 -0.9113 -0.6490 -0.6490 -0.3470 -0.3470 2.2861 2.2861 2.5750 2.5750 2.6187 2.6187 5.7016 5.7016 6.1705 6.1705 7.2877 7.2877 8.0370 8.0370 k = 0.2588 0.6631 0.6685 ( 16615 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1546 -42.1546 -42.1465 -42.1465 -40.7732 -40.7732 -12.4510 -12.4510 -12.4415 -12.4415 -8.0374 -8.0374 -1.9193 -1.9193 -1.7221 -1.7221 -1.0858 -1.0858 -0.9081 -0.9081 -0.6421 -0.6421 -0.3507 -0.3507 2.2905 2.2905 2.5719 2.5719 2.6167 2.6167 5.7211 5.7211 6.1418 6.1418 7.2866 7.2866 8.0299 8.0299 k = 0.2773 0.6703 0.6631 ( 16604 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1546 -42.1546 -42.1465 -42.1465 -40.7732 -40.7732 -12.4497 -12.4497 -12.4441 -12.4441 -8.0371 -8.0371 -1.9173 -1.9173 -1.7155 -1.7155 -1.0932 -1.0932 -0.9052 -0.9052 -0.6359 -0.6359 -0.3535 -0.3535 2.2941 2.2941 2.5688 2.5688 2.6147 2.6147 5.7286 5.7286 6.1320 6.1320 7.2868 7.2868 8.0148 8.0148 k = 0.2773 0.6703 0.6631 ( 16604 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1546 -42.1546 -42.1465 -42.1465 -40.7732 -40.7732 -12.4497 -12.4497 -12.4441 -12.4441 -8.0371 -8.0371 -1.9173 -1.9173 -1.7155 -1.7155 -1.0932 -1.0932 -0.9052 -0.9052 -0.6359 -0.6359 -0.3535 -0.3535 2.2941 2.2941 2.5688 2.5688 2.6147 2.6147 5.7286 5.7286 6.1320 6.1320 7.2868 7.2868 8.0148 8.0148 k = 0.2835 0.6601 0.6447 ( 16606 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1547 -42.1547 -42.1465 -42.1465 -40.7732 -40.7732 -12.4514 -12.4514 -12.4473 -12.4473 -8.0359 -8.0359 -1.9073 -1.9073 -1.6920 -1.6920 -1.1178 -1.1178 -0.8969 -0.8969 -0.6160 -0.6160 -0.3616 -0.3616 2.3050 2.3050 2.5575 2.5575 2.6071 2.6071 5.7338 5.7338 6.1348 6.1348 7.2918 7.2918 7.9485 7.9485 k = 0.2896 0.6499 0.6262 ( 16610 PWs) bands (ev): -42.1750 -42.1750 -42.1666 -42.1666 -42.1547 -42.1547 -42.1465 -42.1465 -40.7732 -40.7732 -12.4591 -12.4591 -12.4455 -12.4455 -8.0345 -8.0345 -1.8940 -1.8940 -1.6653 -1.6653 -1.1422 -1.1422 -0.8897 -0.8897 -0.5963 -0.5963 -0.3701 -0.3701 2.3160 2.3160 2.5447 2.5447 2.5982 2.5982 5.7435 5.7435 6.1404 6.1404 7.3012 7.3012 7.8772 7.8772 k = 0.2958 0.6398 0.6078 ( 16610 PWs) bands (ev): -42.1750 -42.1750 -42.1666 -42.1666 -42.1547 -42.1547 -42.1465 -42.1465 -40.7732 -40.7732 -12.4671 -12.4671 -12.4442 -12.4442 -8.0329 -8.0329 -1.8774 -1.8774 -1.6357 -1.6357 -1.1663 -1.1663 -0.8835 -0.8835 -0.5769 -0.5769 -0.3790 -0.3790 2.3271 2.3271 2.5306 2.5306 2.5882 2.5882 5.7577 5.7577 6.1483 6.1483 7.3148 7.3148 7.8035 7.8035 k = 0.3020 0.6296 0.5894 ( 16598 PWs) bands (ev): -42.1750 -42.1750 -42.1666 -42.1666 -42.1547 -42.1547 -42.1465 -42.1465 -40.7732 -40.7732 -12.4754 -12.4754 -12.4434 -12.4434 -8.0310 -8.0310 -1.8576 -1.8576 -1.6034 -1.6034 -1.1899 -1.1899 -0.8781 -0.8781 -0.5580 -0.5580 -0.3878 -0.3878 2.3382 2.3382 2.5154 2.5154 2.5770 2.5770 5.7759 5.7759 6.1585 6.1585 7.3326 7.3326 7.7292 7.7292 k = 0.3082 0.6194 0.5710 ( 16594 PWs) bands (ev): -42.1750 -42.1750 -42.1666 -42.1666 -42.1547 -42.1547 -42.1465 -42.1465 -40.7732 -40.7732 -12.4841 -12.4841 -12.4430 -12.4430 -8.0289 -8.0289 -1.8349 -1.8349 -1.5688 -1.5688 -1.2126 -1.2126 -0.8735 -0.8735 -0.5400 -0.5400 -0.3963 -0.3963 2.3492 2.3492 2.4990 2.4990 2.5648 2.5648 5.7979 5.7979 6.1705 6.1705 7.3543 7.3543 7.6552 7.6552 k = 0.3144 0.6093 0.5526 ( 16594 PWs) bands (ev): -42.1750 -42.1750 -42.1667 -42.1667 -42.1548 -42.1548 -42.1465 -42.1465 -40.7732 -40.7732 -12.4930 -12.4930 -12.4432 -12.4432 -8.0266 -8.0266 -1.8096 -1.8096 -1.5321 -1.5321 -1.2340 -1.2340 -0.8694 -0.8694 -0.5232 -0.5232 -0.4040 -0.4040 2.3601 2.3601 2.4818 2.4818 2.5515 2.5515 5.8235 5.8235 6.1839 6.1839 7.3799 7.3799 7.5823 7.5823 k = 0.3206 0.5991 0.5342 ( 16610 PWs) bands (ev): -42.1750 -42.1750 -42.1667 -42.1667 -42.1548 -42.1548 -42.1465 -42.1465 -40.7732 -40.7732 -12.5021 -12.5021 -12.4437 -12.4437 -8.0241 -8.0241 -1.7821 -1.7821 -1.4942 -1.4942 -1.2536 -1.2536 -0.8656 -0.8656 -0.5087 -0.5087 -0.4097 -0.4097 2.3707 2.3707 2.4637 2.4637 2.5374 2.5374 5.8521 5.8521 6.1984 6.1984 7.4091 7.4091 7.5111 7.5111 k = 0.3268 0.5889 0.5157 ( 16598 PWs) bands (ev): -42.1750 -42.1750 -42.1667 -42.1667 -42.1548 -42.1548 -42.1465 -42.1465 -40.7732 -40.7732 -12.5115 -12.5115 -12.4447 -12.4447 -8.0214 -8.0214 -1.7528 -1.7528 -1.4561 -1.4561 -1.2701 -1.2701 -0.8618 -0.8618 -0.4978 -0.4978 -0.4121 -0.4121 2.3811 2.3811 2.4450 2.4450 2.5225 2.5225 5.8834 5.8834 6.2132 6.2132 7.4387 7.4387 7.4452 7.4452 k = 0.3330 0.5788 0.4973 ( 16602 PWs) bands (ev): -42.1750 -42.1750 -42.1667 -42.1667 -42.1548 -42.1548 -42.1465 -42.1465 -40.7732 -40.7732 -12.5210 -12.5210 -12.4460 -12.4460 -8.0186 -8.0186 -1.7224 -1.7224 -1.4200 -1.4200 -1.2813 -1.2813 -0.8579 -0.8579 -0.4919 -0.4919 -0.4095 -0.4095 2.3911 2.3911 2.4258 2.4258 2.5070 2.5070 5.9170 5.9170 6.2278 6.2278 7.3754 7.3754 7.4780 7.4780 k = 0.3391 0.5686 0.4789 ( 16594 PWs) bands (ev): -42.1751 -42.1751 -42.1668 -42.1668 -42.1549 -42.1549 -42.1465 -42.1465 -40.7732 -40.7732 -12.5306 -12.5306 -12.4478 -12.4478 -8.0157 -8.0157 -1.6919 -1.6919 -1.3906 -1.3906 -1.2823 -1.2823 -0.8534 -0.8534 -0.4912 -0.4912 -0.4017 -0.4017 2.4007 2.4007 2.4064 2.4064 2.4909 2.4909 5.9524 5.9524 6.2413 6.2413 7.3123 7.3123 7.5169 7.5169 k = 0.3453 0.5584 0.4605 ( 16594 PWs) bands (ev): -42.1751 -42.1751 -42.1668 -42.1668 -42.1549 -42.1549 -42.1465 -42.1465 -40.7733 -40.7733 -12.5403 -12.5403 -12.4498 -12.4498 -8.0126 -8.0126 -1.6627 -1.6627 -1.3734 -1.3734 -1.2670 -1.2670 -0.8480 -0.8480 -0.4939 -0.4939 -0.3898 -0.3898 2.3865 2.3865 2.4100 2.4100 2.4744 2.4744 5.9892 5.9892 6.2530 6.2530 7.2529 7.2529 7.5585 7.5585 k = 0.3515 0.5483 0.4421 ( 16610 PWs) bands (ev): -42.1751 -42.1751 -42.1668 -42.1668 -42.1549 -42.1549 -42.1465 -42.1465 -40.7733 -40.7733 -12.5500 -12.5500 -12.4521 -12.4521 -8.0094 -8.0094 -1.6366 -1.6366 -1.3654 -1.3654 -1.2375 -1.2375 -0.8411 -0.8411 -0.4981 -0.4981 -0.3755 -0.3755 2.3666 2.3666 2.4186 2.4186 2.4577 2.4577 6.0267 6.0267 6.2618 6.2618 7.1981 7.1981 7.6026 7.6026 k = 0.3577 0.5381 0.4236 ( 16618 PWs) bands (ev): -42.1751 -42.1751 -42.1668 -42.1668 -42.1549 -42.1549 -42.1465 -42.1465 -40.7733 -40.7733 -12.5596 -12.5596 -12.4547 -12.4547 -8.0061 -8.0061 -1.6159 -1.6159 -1.3580 -1.3580 -1.2017 -1.2017 -0.8325 -0.8325 -0.5023 -0.5023 -0.3599 -0.3599 2.3467 2.3467 2.4255 2.4255 2.4420 2.4420 6.0645 6.0645 6.2666 6.2666 7.1484 7.1484 7.6487 7.6487 k = 0.3639 0.5279 0.4052 ( 16630 PWs) bands (ev): -42.1751 -42.1751 -42.1669 -42.1669 -42.1550 -42.1550 -42.1465 -42.1465 -40.7733 -40.7733 -12.5693 -12.5693 -12.4575 -12.4575 -8.0028 -8.0028 -1.6024 -1.6024 -1.3453 -1.3453 -1.1645 -1.1645 -0.8216 -0.8216 -0.5053 -0.5053 -0.3434 -0.3434 2.3270 2.3270 2.4201 2.4201 2.4381 2.4381 6.1019 6.1019 6.2665 6.2665 7.1047 7.1047 7.6966 7.6966 k = 0.3701 0.5178 0.3868 ( 16624 PWs) bands (ev): -42.1751 -42.1751 -42.1669 -42.1669 -42.1550 -42.1550 -42.1465 -42.1465 -40.7733 -40.7733 -12.5788 -12.5788 -12.4605 -12.4605 -7.9994 -7.9994 -1.5967 -1.5967 -1.3259 -1.3259 -1.1285 -1.1285 -0.8084 -0.8084 -0.5059 -0.5059 -0.3263 -0.3263 2.3075 2.3075 2.4040 2.4040 2.4444 2.4444 6.1383 6.1383 6.2603 6.2603 7.0676 7.0676 7.7458 7.7458 k = 0.3763 0.5076 0.3684 ( 16620 PWs) bands (ev): -42.1752 -42.1752 -42.1669 -42.1669 -42.1550 -42.1550 -42.1465 -42.1465 -40.7733 -40.7733 -12.5882 -12.5882 -12.4637 -12.4637 -7.9960 -7.9960 -1.5978 -1.5978 -1.3007 -1.3007 -1.0948 -1.0948 -0.7928 -0.7928 -0.5034 -0.5034 -0.3085 -0.3085 2.2884 2.2884 2.3870 2.3870 2.4511 2.4511 6.1731 6.1731 6.2475 6.2475 7.0374 7.0374 7.7961 7.7961 k = 0.3824 0.4974 0.3500 ( 16604 PWs) bands (ev): -42.1752 -42.1752 -42.1670 -42.1670 -42.1550 -42.1550 -42.1465 -42.1465 -40.7733 -40.7733 -12.5975 -12.5975 -12.4670 -12.4670 -7.9926 -7.9926 -1.6038 -1.6038 -1.2723 -1.2723 -1.0637 -1.0637 -0.7756 -0.7756 -0.4967 -0.4967 -0.2898 -0.2898 2.2696 2.2696 2.3700 2.3700 2.4576 2.4576 6.2056 6.2056 6.2277 6.2277 7.0143 7.0143 7.8470 7.8470 k = 0.3886 0.4873 0.3315 ( 16610 PWs) bands (ev): -42.1752 -42.1752 -42.1670 -42.1670 -42.1551 -42.1551 -42.1465 -42.1465 -40.7733 -40.7733 -12.6065 -12.6065 -12.4703 -12.4703 -7.9892 -7.9892 -1.6130 -1.6130 -1.2433 -1.2433 -1.0349 -1.0349 -0.7576 -0.7576 -0.4853 -0.4853 -0.2698 -0.2698 2.2514 2.2514 2.3533 2.3533 2.4637 2.4637 6.2011 6.2011 6.2351 6.2351 6.9977 6.9977 7.8981 7.8981 k = 0.3948 0.4771 0.3131 ( 16598 PWs) bands (ev): -42.1752 -42.1752 -42.1670 -42.1670 -42.1551 -42.1551 -42.1465 -42.1465 -40.7733 -40.7733 -12.6152 -12.6152 -12.4738 -12.4738 -7.9858 -7.9858 -1.6242 -1.6242 -1.2162 -1.2162 -1.0076 -1.0076 -0.7394 -0.7394 -0.4692 -0.4692 -0.2481 -0.2481 2.2338 2.2338 2.3369 2.3369 2.4694 2.4694 6.1683 6.1683 6.2610 6.2610 6.9870 6.9870 7.9490 7.9490 k = 0.4010 0.4669 0.2947 ( 16596 PWs) bands (ev): -42.1752 -42.1752 -42.1670 -42.1670 -42.1551 -42.1551 -42.1465 -42.1465 -40.7733 -40.7733 -12.6237 -12.6237 -12.4772 -12.4772 -7.9825 -7.9825 -1.6363 -1.6363 -1.1924 -1.1924 -0.9816 -0.9816 -0.7211 -0.7211 -0.4491 -0.4491 -0.2239 -0.2239 2.2169 2.2169 2.3209 2.3209 2.4746 2.4746 6.1302 6.1302 6.2828 6.2828 6.9810 6.9810 7.9993 7.9993 k = 0.4072 0.4568 0.2763 ( 16584 PWs) bands (ev): -42.1752 -42.1752 -42.1671 -42.1671 -42.1551 -42.1551 -42.1465 -42.1465 -40.7733 -40.7733 -12.6318 -12.6318 -12.4806 -12.4806 -7.9793 -7.9793 -1.6489 -1.6489 -1.1729 -1.1729 -0.9570 -0.9570 -0.7018 -0.7018 -0.4267 -0.4267 -0.1967 -0.1967 2.2007 2.2007 2.3055 2.3055 2.4794 2.4794 6.0879 6.0879 6.2999 6.2999 6.9789 6.9789 8.0485 8.0485 k = 0.4134 0.4466 0.2579 ( 16588 PWs) bands (ev): -42.1753 -42.1753 -42.1671 -42.1671 -42.1551 -42.1551 -42.1465 -42.1465 -40.7733 -40.7733 -12.6396 -12.6396 -12.4840 -12.4840 -7.9762 -7.9762 -1.6615 -1.6615 -1.1577 -1.1577 -0.9348 -0.9348 -0.6803 -0.6803 -0.4038 -0.4038 -0.1659 -0.1659 2.1852 2.1852 2.2908 2.2908 2.4839 2.4839 6.0424 6.0424 6.3120 6.3120 6.9794 6.9794 8.0963 8.0963 k = 0.4196 0.4364 0.2394 ( 16568 PWs) bands (ev): -42.1753 -42.1753 -42.1671 -42.1671 -42.1552 -42.1552 -42.1465 -42.1465 -40.7733 -40.7733 -12.6470 -12.6470 -12.4872 -12.4872 -7.9732 -7.9732 -1.6739 -1.6739 -1.1464 -1.1464 -0.9163 -0.9163 -0.6554 -0.6554 -0.3820 -0.3820 -0.1315 -0.1315 2.1707 2.1707 2.2767 2.2767 2.4879 2.4879 5.9949 5.9949 6.3190 6.3190 6.9818 6.9818 8.1423 8.1423 k = 0.4258 0.4263 0.2210 ( 16572 PWs) bands (ev): -42.1753 -42.1753 -42.1671 -42.1671 -42.1552 -42.1552 -42.1465 -42.1465 -40.7733 -40.7733 -12.6540 -12.6540 -12.4904 -12.4904 -7.9704 -7.9704 -1.6857 -1.6857 -1.1382 -1.1382 -0.9020 -0.9020 -0.6266 -0.6266 -0.3624 -0.3624 -0.0938 -0.0938 2.1570 2.1570 2.2634 2.2634 2.4916 2.4916 5.9462 5.9462 6.3209 6.3209 6.9854 6.9854 8.1860 8.1860 k = 0.4319 0.4161 0.2026 ( 16568 PWs) bands (ev): -42.1753 -42.1753 -42.1671 -42.1671 -42.1552 -42.1552 -42.1465 -42.1465 -40.7734 -40.7734 -12.6605 -12.6605 -12.4934 -12.4934 -7.9677 -7.9677 -1.6970 -1.6970 -1.1324 -1.1324 -0.8920 -0.8920 -0.5944 -0.5944 -0.3453 -0.3453 -0.0539 -0.0539 2.1443 2.1443 2.2509 2.2509 2.4949 2.4949 5.8975 5.8975 6.3179 6.3179 6.9895 6.9895 8.2272 8.2272 k = 0.4381 0.4059 0.1842 ( 16562 PWs) bands (ev): -42.1753 -42.1753 -42.1671 -42.1671 -42.1552 -42.1552 -42.1465 -42.1465 -40.7734 -40.7734 -12.6666 -12.6666 -12.4962 -12.4962 -7.9652 -7.9652 -1.7075 -1.7075 -1.1285 -1.1285 -0.8856 -0.8856 -0.5600 -0.5600 -0.3307 -0.3307 -0.0127 -0.0127 2.1326 2.1326 2.2394 2.2394 2.4979 2.4979 5.8494 5.8494 6.3106 6.3106 6.9938 6.9938 8.2655 8.2655 k = 0.4443 0.3958 0.1658 ( 16566 PWs) bands (ev): -42.1753 -42.1753 -42.1672 -42.1672 -42.1552 -42.1552 -42.1465 -42.1465 -40.7734 -40.7734 -12.6721 -12.6721 -12.4989 -12.4989 -7.9628 -7.9628 -1.7172 -1.7172 -1.1259 -1.1259 -0.8820 -0.8820 -0.5246 -0.5246 -0.3185 -0.3185 0.0284 0.0284 2.1218 2.1218 2.2287 2.2287 2.5006 2.5006 5.8030 5.8030 6.2996 6.2996 6.9980 6.9980 8.3008 8.3008 k = 0.4505 0.3856 0.1474 ( 16550 PWs) bands (ev): -42.1753 -42.1753 -42.1672 -42.1672 -42.1552 -42.1552 -42.1465 -42.1465 -40.7734 -40.7734 -12.6771 -12.6771 -12.5013 -12.5013 -7.9607 -7.9607 -1.7260 -1.7260 -1.1243 -1.1243 -0.8803 -0.8803 -0.4896 -0.4896 -0.3082 -0.3082 0.0683 0.0683 2.1122 2.1122 2.2191 2.2191 2.5029 2.5029 5.7589 5.7589 6.2859 6.2859 7.0019 7.0019 8.3326 8.3326 k = 0.4567 0.3754 0.1289 ( 16548 PWs) bands (ev): -42.1753 -42.1753 -42.1672 -42.1672 -42.1552 -42.1552 -42.1465 -42.1465 -40.7734 -40.7734 -12.6816 -12.6816 -12.5035 -12.5035 -7.9588 -7.9588 -1.7339 -1.7339 -1.1234 -1.1234 -0.8800 -0.8800 -0.4561 -0.4561 -0.2997 -0.2997 0.1059 0.1059 2.1036 2.1036 2.2105 2.2105 2.5049 2.5049 5.7179 5.7179 6.2704 6.2704 7.0054 7.0054 8.3279 8.3279 k = 0.4629 0.3653 0.1105 ( 16554 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1552 -42.1552 -42.1465 -42.1465 -40.7734 -40.7734 -12.6855 -12.6855 -12.5055 -12.5055 -7.9571 -7.9571 -1.7408 -1.7408 -1.1229 -1.1229 -0.8805 -0.8805 -0.4252 -0.4252 -0.2927 -0.2927 0.1404 0.1404 2.0961 2.0961 2.2030 2.2030 2.5067 2.5067 5.6807 5.6807 6.2543 6.2543 7.0084 7.0084 8.2733 8.2733 k = 0.4691 0.3551 0.0921 ( 16550 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1552 -42.1552 -42.1465 -42.1465 -40.7734 -40.7734 -12.6889 -12.6889 -12.5072 -12.5072 -7.9557 -7.9557 -1.7467 -1.7467 -1.1228 -1.1228 -0.8814 -0.8814 -0.3976 -0.3976 -0.2870 -0.2870 0.1710 0.1710 2.0897 2.0897 2.1966 2.1966 2.5082 2.5082 5.6480 5.6480 6.2384 6.2384 7.0109 7.0109 8.2270 8.2270 k = 0.4753 0.3449 0.0737 ( 16554 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1465 -42.1465 -40.7734 -40.7734 -12.6916 -12.6916 -12.5085 -12.5085 -7.9545 -7.9545 -1.7516 -1.7516 -1.1228 -1.1228 -0.8824 -0.8824 -0.3741 -0.3741 -0.2826 -0.2826 0.1969 0.1969 2.0845 2.0845 2.1913 2.1913 2.5094 2.5094 5.6203 5.6203 6.2239 6.2239 7.0130 7.0130 8.1890 8.1890 k = 0.4814 0.3348 0.0553 ( 16552 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1465 -42.1465 -40.7734 -40.7734 -12.6938 -12.6938 -12.5096 -12.5096 -7.9536 -7.9536 -1.7554 -1.7554 -1.1229 -1.1229 -0.8834 -0.8834 -0.3552 -0.3552 -0.2793 -0.2793 0.2177 0.2177 2.0804 2.0804 2.1872 2.1872 2.5103 2.5103 5.5982 5.5982 6.2117 6.2117 7.0145 7.0145 8.1594 8.1594 k = 0.4876 0.3246 0.0368 ( 16534 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1465 -42.1465 -40.7734 -40.7734 -12.6953 -12.6953 -12.5104 -12.5104 -7.9529 -7.9529 -1.7581 -1.7581 -1.1230 -1.1230 -0.8842 -0.8842 -0.3413 -0.3413 -0.2771 -0.2771 0.2328 0.2328 2.0774 2.0774 2.1842 2.1842 2.5109 2.5109 5.5821 5.5821 6.2024 6.2024 7.0156 7.0156 8.1383 8.1383 k = 0.4938 0.3144 0.0184 ( 16546 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1465 -42.1465 -40.7734 -40.7734 -12.6963 -12.6963 -12.5109 -12.5109 -7.9525 -7.9525 -1.7597 -1.7597 -1.1231 -1.1231 -0.8847 -0.8847 -0.3328 -0.3328 -0.2758 -0.2758 0.2420 0.2420 2.0757 2.0757 2.1825 2.1825 2.5113 2.5113 5.5723 5.5723 6.1965 6.1965 7.0162 7.0162 8.1256 8.1256 k = 0.5000 0.3043 0.0000 ( 16546 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1465 -42.1465 -40.7734 -40.7734 -12.6966 -12.6966 -12.5111 -12.5111 -7.9524 -7.9524 -1.7603 -1.7603 -1.1231 -1.1231 -0.8849 -0.8849 -0.3299 -0.3299 -0.2754 -0.2754 0.2451 0.2451 2.0751 2.0751 2.1819 2.1819 2.5115 2.5115 5.5691 5.5691 6.1946 6.1946 7.0165 7.0165 8.1214 8.1214 k = 0.5000 0.3043 0.0000 ( 16546 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1465 -42.1465 -40.7734 -40.7734 -12.6966 -12.6966 -12.5111 -12.5111 -7.9524 -7.9524 -1.7603 -1.7603 -1.1231 -1.1231 -0.8849 -0.8849 -0.3299 -0.3299 -0.2754 -0.2754 0.2451 0.2451 2.0751 2.0751 2.1819 2.1819 2.5115 2.5115 5.5691 5.5691 6.1946 6.1946 7.0165 7.0165 8.1214 8.1214 k = 0.4815 0.2930 0.0000 ( 16548 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1465 -42.1465 -40.7734 -40.7734 -12.6968 -12.6968 -12.5108 -12.5108 -7.9523 -7.9523 -1.7601 -1.7601 -1.1267 -1.1267 -0.8814 -0.8814 -0.3297 -0.3297 -0.2758 -0.2758 0.2448 0.2448 2.0743 2.0743 2.1824 2.1824 2.5113 2.5113 5.5721 5.5721 6.1884 6.1884 7.0244 7.0244 8.1227 8.1227 k = 0.4630 0.2817 0.0000 ( 16546 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1465 -42.1465 -40.7734 -40.7734 -12.6975 -12.6975 -12.5101 -12.5101 -7.9522 -7.9522 -1.7594 -1.7594 -1.1369 -1.1369 -0.8717 -0.8717 -0.3291 -0.3291 -0.2770 -0.2770 0.2438 0.2438 2.0722 2.0722 2.1841 2.1841 2.5107 2.5107 5.5811 5.5811 6.1707 6.1707 7.0476 7.0476 8.1266 8.1266 k = 0.4444 0.2705 0.0000 ( 16548 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1552 -42.1552 -42.1466 -42.1466 -40.7734 -40.7734 -12.6985 -12.6985 -12.5089 -12.5089 -7.9521 -7.9521 -1.7583 -1.7583 -1.1521 -1.1521 -0.8573 -0.8573 -0.3280 -0.3280 -0.2790 -0.2790 0.2423 0.2423 2.0687 2.0687 2.1869 2.1869 2.5098 2.5098 5.5951 5.5951 6.1444 6.1444 7.0839 7.0839 8.1329 8.1329 k = 0.4259 0.2592 0.0000 ( 16550 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1552 -42.1552 -42.1466 -42.1466 -40.7734 -40.7734 -12.7000 -12.7000 -12.5074 -12.5074 -7.9519 -7.9519 -1.7568 -1.7568 -1.1704 -1.1704 -0.8402 -0.8402 -0.3268 -0.3268 -0.2816 -0.2816 0.2402 0.2402 2.0643 2.0643 2.1907 2.1907 2.5085 2.5085 5.6122 5.6122 6.1134 6.1134 7.1309 7.1309 8.1418 8.1418 k = 0.4074 0.2479 0.0000 ( 16562 PWs) bands (ev): -42.1755 -42.1755 -42.1671 -42.1671 -42.1552 -42.1552 -42.1466 -42.1466 -40.7734 -40.7734 -12.7018 -12.7018 -12.5054 -12.5054 -7.9516 -7.9516 -1.7548 -1.7548 -1.1906 -1.1906 -0.8218 -0.8218 -0.3255 -0.3255 -0.2845 -0.2845 0.2375 0.2375 2.0593 2.0593 2.1956 2.1956 2.5068 2.5068 5.6294 5.6294 6.0826 6.0826 7.1862 7.1862 8.1529 8.1529 k = 0.3889 0.2367 0.0000 ( 16558 PWs) bands (ev): -42.1755 -42.1755 -42.1671 -42.1671 -42.1552 -42.1552 -42.1466 -42.1466 -40.7734 -40.7734 -12.7039 -12.7039 -12.5031 -12.5031 -7.9513 -7.9513 -1.7526 -1.7526 -1.2115 -1.2115 -0.8032 -0.8032 -0.3246 -0.3246 -0.2874 -0.2874 0.2343 0.2343 2.0541 2.0541 2.2013 2.2013 2.5049 2.5049 5.6420 5.6420 6.0583 6.0583 7.2480 7.2480 8.1662 8.1662 k = 0.3704 0.2254 0.0000 ( 16554 PWs) bands (ev): -42.1755 -42.1755 -42.1671 -42.1671 -42.1552 -42.1552 -42.1466 -42.1466 -40.7734 -40.7734 -12.7063 -12.7063 -12.5005 -12.5005 -7.9509 -7.9509 -1.7500 -1.7500 -1.2324 -1.2324 -0.7853 -0.7853 -0.3243 -0.3243 -0.2897 -0.2897 0.2307 0.2307 2.0493 2.0493 2.2078 2.2078 2.5026 2.5026 5.6439 5.6439 6.0473 6.0473 7.3147 7.3147 8.1814 8.1814 k = 0.3519 0.2141 0.0000 ( 16556 PWs) bands (ev): -42.1756 -42.1756 -42.1670 -42.1670 -42.1551 -42.1551 -42.1467 -42.1467 -40.7734 -40.7734 -12.7089 -12.7089 -12.4977 -12.4977 -7.9505 -7.9505 -1.7472 -1.7472 -1.2529 -1.2529 -0.7686 -0.7686 -0.3253 -0.3253 -0.2911 -0.2911 0.2265 0.2265 2.0452 2.0452 2.2151 2.2151 2.5001 2.5001 5.6304 5.6304 6.0553 6.0553 7.3852 7.3852 8.1981 8.1981 k = 0.3333 0.2028 0.0000 ( 16568 PWs) bands (ev): -42.1756 -42.1756 -42.1670 -42.1670 -42.1551 -42.1551 -42.1467 -42.1467 -40.7734 -40.7734 -12.7117 -12.7117 -12.4947 -12.4947 -7.9501 -7.9501 -1.7442 -1.7442 -1.2724 -1.2724 -0.7538 -0.7538 -0.3278 -0.3278 -0.2910 -0.2910 0.2220 0.2220 2.0424 2.0424 2.2230 2.2230 2.4974 2.4974 5.6007 5.6007 6.0827 6.0827 7.4585 7.4585 8.2160 8.2160 k = 0.3148 0.1916 0.0000 ( 16578 PWs) bands (ev): -42.1757 -42.1757 -42.1669 -42.1669 -42.1551 -42.1551 -42.1467 -42.1467 -40.7734 -40.7734 -12.7145 -12.7145 -12.4916 -12.4916 -7.9496 -7.9496 -1.7411 -1.7411 -1.2907 -1.2907 -0.7410 -0.7410 -0.3315 -0.3315 -0.2897 -0.2897 0.2172 0.2172 2.0413 2.0413 2.2314 2.2314 2.4945 2.4945 5.5585 5.5585 6.1263 6.1263 7.5342 7.5342 8.2341 8.2341 k = 0.2963 0.1803 0.0000 ( 16584 PWs) bands (ev): -42.1757 -42.1757 -42.1669 -42.1669 -42.1550 -42.1550 -42.1468 -42.1468 -40.7734 -40.7734 -12.7175 -12.7175 -12.4884 -12.4884 -7.9491 -7.9491 -1.7379 -1.7379 -1.3077 -1.3077 -0.7306 -0.7306 -0.3362 -0.3362 -0.2876 -0.2876 0.2120 0.2120 2.0422 2.0422 2.2401 2.2401 2.4915 2.4915 5.5080 5.5080 6.1817 6.1817 7.6115 7.6115 8.2515 8.2515 k = 0.2778 0.1690 0.0000 ( 16596 PWs) bands (ev): -42.1758 -42.1758 -42.1668 -42.1668 -42.1550 -42.1550 -42.1468 -42.1468 -40.7734 -40.7734 -12.7204 -12.7204 -12.4851 -12.4851 -7.9486 -7.9486 -1.7347 -1.7347 -1.3231 -1.3231 -0.7226 -0.7226 -0.3414 -0.3414 -0.2849 -0.2849 0.2067 0.2067 2.0453 2.0453 2.2491 2.2491 2.4883 2.4883 5.4524 5.4524 6.2455 6.2455 7.6899 7.6899 8.2664 8.2664 k = 0.2593 0.1578 0.0000 ( 16594 PWs) bands (ev): -42.1758 -42.1758 -42.1668 -42.1668 -42.1550 -42.1550 -42.1469 -42.1469 -40.7734 -40.7734 -12.7233 -12.7233 -12.4819 -12.4819 -7.9481 -7.9481 -1.7316 -1.7316 -1.3369 -1.3369 -0.7170 -0.7170 -0.3468 -0.3468 -0.2820 -0.2820 0.2011 0.2011 2.0509 2.0509 2.2582 2.2582 2.4851 2.4851 5.3940 5.3940 6.3151 6.3151 7.7690 7.7690 8.2763 8.2763 k = 0.2407 0.1465 0.0000 ( 16576 PWs) bands (ev): -42.1759 -42.1759 -42.1667 -42.1667 -42.1549 -42.1549 -42.1469 -42.1469 -40.7734 -40.7734 -12.7262 -12.7262 -12.4787 -12.4787 -7.9476 -7.9476 -1.7285 -1.7285 -1.3489 -1.3489 -0.7138 -0.7138 -0.3523 -0.3523 -0.2789 -0.2789 0.1954 0.1954 2.0588 2.0588 2.2673 2.2673 2.4818 2.4818 5.3346 5.3346 6.3889 6.3889 7.8482 7.8482 8.2775 8.2775 k = 0.2222 0.1352 0.0000 ( 16568 PWs) bands (ev): -42.1759 -42.1759 -42.1667 -42.1667 -42.1549 -42.1549 -42.1469 -42.1469 -40.7734 -40.7734 -12.7290 -12.7290 -12.4757 -12.4757 -7.9471 -7.9471 -1.7257 -1.7257 -1.3593 -1.3593 -0.7127 -0.7127 -0.3577 -0.3577 -0.2759 -0.2759 0.1897 0.1897 2.0690 2.0690 2.2763 2.2763 2.4786 2.4786 5.2752 5.2752 6.4655 6.4655 7.9268 7.9268 8.2658 8.2658 k = 0.2037 0.1240 0.0000 ( 16558 PWs) bands (ev): -42.1760 -42.1760 -42.1666 -42.1666 -42.1548 -42.1548 -42.1470 -42.1470 -40.7734 -40.7734 -12.7316 -12.7316 -12.4727 -12.4727 -7.9466 -7.9466 -1.7231 -1.7231 -1.3681 -1.3681 -0.7136 -0.7136 -0.3631 -0.3631 -0.2728 -0.2728 0.1840 0.1840 2.0814 2.0814 2.2851 2.2851 2.4755 2.4755 5.2167 5.2167 6.5441 6.5441 8.0037 8.0037 8.2390 8.2390 k = 0.1852 0.1127 0.0000 ( 16562 PWs) bands (ev): -42.1760 -42.1760 -42.1666 -42.1666 -42.1548 -42.1548 -42.1470 -42.1470 -40.7734 -40.7734 -12.7342 -12.7342 -12.4699 -12.4699 -7.9461 -7.9461 -1.7208 -1.7208 -1.3752 -1.3752 -0.7162 -0.7162 -0.3682 -0.3682 -0.2699 -0.2699 0.1784 0.1784 2.0955 2.0955 2.2935 2.2935 2.4724 2.4724 5.1601 5.1601 6.6238 6.6238 8.0760 8.0760 8.2003 8.2003 k = 0.1667 0.1014 0.0000 ( 16556 PWs) bands (ev): -42.1761 -42.1761 -42.1665 -42.1665 -42.1547 -42.1547 -42.1471 -42.1471 -40.7734 -40.7734 -12.7365 -12.7365 -12.4673 -12.4673 -7.9457 -7.9457 -1.7187 -1.7187 -1.3809 -1.3809 -0.7200 -0.7200 -0.3733 -0.3733 -0.2670 -0.2670 0.1730 0.1730 2.1108 2.1108 2.3015 2.3015 2.4695 2.4695 5.1060 5.1060 6.7040 6.7040 8.1148 8.1148 8.1812 8.1812 k = 0.1481 0.0902 0.0000 ( 16536 PWs) bands (ev): -42.1761 -42.1761 -42.1665 -42.1665 -42.1547 -42.1547 -42.1471 -42.1471 -40.7734 -40.7734 -12.7386 -12.7386 -12.4649 -12.4649 -7.9452 -7.9452 -1.7169 -1.7169 -1.3852 -1.3852 -0.7247 -0.7247 -0.3781 -0.3781 -0.2642 -0.2642 0.1679 0.1679 2.1270 2.1270 2.3090 2.3090 2.4669 2.4669 5.0551 5.0551 6.7842 6.7842 8.0696 8.0696 8.2353 8.2353 k = 0.1296 0.0789 0.0000 ( 16522 PWs) bands (ev): -42.1762 -42.1762 -42.1665 -42.1665 -42.1547 -42.1547 -42.1471 -42.1471 -40.7734 -40.7734 -12.7406 -12.7406 -12.4628 -12.4628 -7.9448 -7.9448 -1.7154 -1.7154 -1.3884 -1.3884 -0.7300 -0.7300 -0.3827 -0.3827 -0.2615 -0.2615 0.1630 0.1630 2.1433 2.1433 2.3158 2.3158 2.4644 2.4644 5.0081 5.0081 6.8639 6.8639 8.0062 8.0062 8.2985 8.2985 k = 0.1111 0.0676 0.0000 ( 16516 PWs) bands (ev): -42.1762 -42.1762 -42.1664 -42.1664 -42.1546 -42.1546 -42.1472 -42.1472 -40.7734 -40.7734 -12.7423 -12.7423 -12.4608 -12.4608 -7.9445 -7.9445 -1.7141 -1.7141 -1.3907 -1.3907 -0.7354 -0.7354 -0.3870 -0.3870 -0.2590 -0.2590 0.1586 0.1586 2.1592 2.1592 2.3220 2.3220 2.4622 2.4622 4.9656 4.9656 6.9426 6.9426 7.9387 7.9387 8.3578 8.3578 k = 0.0926 0.0563 0.0000 ( 16520 PWs) bands (ev): -42.1762 -42.1762 -42.1664 -42.1664 -42.1546 -42.1546 -42.1472 -42.1472 -40.7734 -40.7734 -12.7438 -12.7438 -12.4592 -12.4592 -7.9442 -7.9442 -1.7131 -1.7131 -1.3921 -1.3921 -0.7407 -0.7407 -0.3909 -0.3909 -0.2567 -0.2567 0.1547 0.1547 2.1739 2.1739 2.3274 2.3274 2.4603 2.4603 4.9284 4.9284 7.0198 7.0198 7.8697 7.8697 8.4107 8.4107 k = 0.0741 0.0451 0.0000 ( 16520 PWs) bands (ev): -42.1762 -42.1762 -42.1664 -42.1664 -42.1546 -42.1546 -42.1472 -42.1472 -40.7734 -40.7734 -12.7450 -12.7450 -12.4578 -12.4578 -7.9439 -7.9439 -1.7122 -1.7122 -1.3930 -1.3930 -0.7455 -0.7455 -0.3942 -0.3942 -0.2547 -0.2547 0.1514 0.1514 2.1870 2.1870 2.3319 2.3319 2.4588 2.4588 4.8970 4.8970 7.0944 7.0944 7.8011 7.8011 8.4558 8.4558 k = 0.0556 0.0338 0.0000 ( 16512 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1472 -42.1472 -40.7734 -40.7734 -12.7459 -12.7459 -12.4567 -12.4567 -7.9437 -7.9437 -1.7116 -1.7116 -1.3935 -1.3935 -0.7495 -0.7495 -0.3970 -0.3970 -0.2531 -0.2531 0.1488 0.1488 2.1978 2.1978 2.3356 2.3356 2.4575 2.4575 4.8719 4.8719 7.1648 7.1648 7.7349 7.7349 8.4920 8.4920 k = 0.0370 0.0225 0.0000 ( 16514 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7466 -12.7466 -12.4560 -12.4560 -7.9436 -7.9436 -1.7112 -1.7112 -1.3937 -1.3937 -0.7525 -0.7525 -0.3990 -0.3990 -0.2519 -0.2519 0.1468 0.1468 2.2059 2.2059 2.3382 2.3382 2.4566 2.4566 4.8536 4.8536 7.2277 7.2277 7.6750 7.6750 8.5185 8.5185 k = 0.0185 0.0113 0.0000 ( 16509 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7471 -12.7471 -12.4555 -12.4555 -7.9435 -7.9435 -1.7110 -1.7110 -1.3938 -1.3938 -0.7544 -0.7544 -0.4002 -0.4002 -0.2512 -0.2512 0.1456 0.1456 2.2108 2.2108 2.3399 2.3399 2.4561 2.4561 4.8425 4.8425 7.2755 7.2755 7.6290 7.6290 8.5345 8.5345 k = 0.0000 0.0000 0.0000 ( 16505 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7472 -12.7472 -12.4553 -12.4553 -7.9435 -7.9435 -1.7109 -1.7109 -1.3938 -1.3938 -0.7551 -0.7551 -0.4006 -0.4006 -0.2509 -0.2509 0.1452 0.1452 2.2125 2.2125 2.3404 2.3404 2.4559 2.4559 4.8388 4.8388 7.2944 7.2944 7.6105 7.6105 8.5399 8.5399 k = 0.0000 0.0000 0.0000 ( 16505 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7472 -12.7472 -12.4553 -12.4553 -7.9435 -7.9435 -1.7109 -1.7109 -1.3938 -1.3938 -0.7551 -0.7551 -0.4006 -0.4006 -0.2509 -0.2509 0.1452 0.1452 2.2125 2.2125 2.3404 2.3404 2.4559 2.4559 4.8388 4.8388 7.2944 7.2944 7.6105 7.6105 8.5399 8.5399 k = 0.0096-0.0157 0.0119 ( 16513 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7470 -12.7470 -12.4556 -12.4556 -7.9435 -7.9435 -1.7110 -1.7110 -1.3950 -1.3950 -0.7538 -0.7538 -0.4005 -0.4005 -0.2503 -0.2503 0.1449 0.1449 2.2124 2.2124 2.3391 2.3391 2.4557 2.4557 4.8431 4.8431 7.2955 7.2955 7.6117 7.6117 8.5377 8.5377 k = 0.0191-0.0314 0.0238 ( 16513 PWs) bands (ev): -42.1763 -42.1763 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7464 -12.7464 -12.4562 -12.4562 -7.9435 -7.9435 -1.7113 -1.7113 -1.3986 -1.3986 -0.7499 -0.7499 -0.4001 -0.4001 -0.2484 -0.2484 0.1441 0.1441 2.2122 2.2122 2.3352 2.3352 2.4551 2.4551 4.8560 4.8560 7.2986 7.2986 7.6152 7.6152 8.5313 8.5313 k = 0.0287-0.0471 0.0356 ( 16519 PWs) bands (ev): -42.1762 -42.1762 -42.1663 -42.1663 -42.1545 -42.1545 -42.1473 -42.1473 -40.7734 -40.7734 -12.7453 -12.7453 -12.4573 -12.4573 -7.9435 -7.9435 -1.7117 -1.7117 -1.4045 -1.4045 -0.7437 -0.7437 -0.3995 -0.3995 -0.2452 -0.2452 0.1426 0.1426 2.2118 2.2118 2.3289 2.3289 2.4540 2.4540 4.8771 4.8771 7.3038 7.3038 7.6209 7.6209 8.5209 8.5209 k = 0.0382-0.0628 0.0475 ( 16521 PWs) bands (ev): -42.1762 -42.1762 -42.1663 -42.1663 -42.1546 -42.1546 -42.1473 -42.1473 -40.7734 -40.7734 -12.7439 -12.7439 -12.4589 -12.4589 -7.9436 -7.9436 -1.7123 -1.7123 -1.4123 -1.4123 -0.7353 -0.7353 -0.3987 -0.3987 -0.2409 -0.2409 0.1406 0.1406 2.2112 2.2112 2.3204 2.3204 2.4526 2.4526 4.9063 4.9063 7.3109 7.3109 7.6287 7.6287 8.5067 8.5067 k = 0.0478-0.0785 0.0594 ( 16529 PWs) bands (ev): -42.1762 -42.1762 -42.1663 -42.1663 -42.1546 -42.1546 -42.1473 -42.1473 -40.7734 -40.7734 -12.7420 -12.7420 -12.4609 -12.4609 -7.9436 -7.9436 -1.7129 -1.7129 -1.4220 -1.4220 -0.7251 -0.7251 -0.3976 -0.3976 -0.2355 -0.2355 0.1379 0.1379 2.2106 2.2106 2.3103 2.3103 2.4509 2.4509 4.9429 4.9429 7.3198 7.3198 7.6384 7.6384 8.4760 8.4760 k = 0.0573-0.0942 0.0713 ( 16533 PWs) bands (ev): -42.1761 -42.1761 -42.1662 -42.1662 -42.1547 -42.1547 -42.1474 -42.1474 -40.7734 -40.7734 -12.7398 -12.7398 -12.4633 -12.4633 -7.9437 -7.9437 -1.7136 -1.7136 -1.4330 -1.4330 -0.7134 -0.7134 -0.3965 -0.3965 -0.2290 -0.2290 0.1347 0.1347 2.2097 2.2097 2.2988 2.2988 2.4489 2.4489 4.9865 4.9865 7.3303 7.3303 7.6497 7.6497 8.4011 8.4011 k = 0.0669-0.1099 0.0831 ( 16533 PWs) bands (ev): -42.1761 -42.1761 -42.1662 -42.1662 -42.1547 -42.1547 -42.1474 -42.1474 -40.7734 -40.7734 -12.7371 -12.7371 -12.4661 -12.4661 -7.9438 -7.9438 -1.7143 -1.7143 -1.4453 -1.4453 -0.7005 -0.7005 -0.3952 -0.3952 -0.2216 -0.2216 0.1308 0.1308 2.2088 2.2088 2.2866 2.2866 2.4467 2.4467 5.0364 5.0364 7.3424 7.3424 7.6621 7.6621 8.3232 8.3232 k = 0.0764-0.1256 0.0950 ( 16523 PWs) bands (ev): -42.1760 -42.1760 -42.1662 -42.1662 -42.1547 -42.1547 -42.1474 -42.1474 -40.7734 -40.7734 -12.7341 -12.7341 -12.4693 -12.4693 -7.9439 -7.9439 -1.7148 -1.7148 -1.4583 -1.4583 -0.6870 -0.6870 -0.3938 -0.3938 -0.2134 -0.2134 0.1263 0.1263 2.2077 2.2077 2.2741 2.2741 2.4443 2.4443 5.0919 5.0919 7.3555 7.3555 7.6747 7.6747 8.2466 8.2466 k = 0.0860-0.1413 0.1069 ( 16517 PWs) bands (ev): -42.1760 -42.1760 -42.1662 -42.1662 -42.1548 -42.1548 -42.1474 -42.1474 -40.7734 -40.7734 -12.7307 -12.7307 -12.4729 -12.4729 -7.9440 -7.9440 -1.7152 -1.7152 -1.4718 -1.4718 -0.6732 -0.6732 -0.3923 -0.3923 -0.2045 -0.2045 0.1213 0.1213 2.2064 2.2064 2.2617 2.2617 2.4417 2.4417 5.1523 5.1523 7.3695 7.3695 7.6862 7.6862 8.1734 8.1734 k = 0.0955-0.1570 0.1188 ( 16509 PWs) bands (ev): -42.1759 -42.1759 -42.1661 -42.1661 -42.1549 -42.1549 -42.1475 -42.1475 -40.7734 -40.7734 -12.7270 -12.7270 -12.4769 -12.4769 -7.9441 -7.9441 -1.7155 -1.7155 -1.4854 -1.4854 -0.6596 -0.6596 -0.3906 -0.3906 -0.1948 -0.1948 0.1156 0.1156 2.2051 2.2051 2.2500 2.2500 2.4390 2.4390 5.2169 5.2169 7.3838 7.3838 7.6939 7.6939 8.1065 8.1065 k = 0.1051-0.1727 0.1306 ( 16517 PWs) bands (ev): -42.1759 -42.1759 -42.1661 -42.1661 -42.1549 -42.1549 -42.1475 -42.1475 -40.7734 -40.7734 -12.7229 -12.7229 -12.4812 -12.4812 -7.9442 -7.9442 -1.7155 -1.7155 -1.4989 -1.4989 -0.6466 -0.6466 -0.3887 -0.3887 -0.1847 -0.1847 0.1093 0.1093 2.2037 2.2037 2.2393 2.2393 2.4364 2.4364 5.2850 5.2850 7.3979 7.3979 7.6937 7.6937 8.0505 8.0505 k = 0.1147-0.1884 0.1425 ( 16519 PWs) bands (ev): -42.1758 -42.1758 -42.1661 -42.1661 -42.1550 -42.1550 -42.1476 -42.1476 -40.7734 -40.7734 -12.7184 -12.7184 -12.4859 -12.4859 -7.9444 -7.9444 -1.7154 -1.7154 -1.5119 -1.5119 -0.6348 -0.6348 -0.3864 -0.3864 -0.1740 -0.1740 0.1024 0.1024 2.2021 2.2021 2.2299 2.2299 2.4338 2.4338 5.3556 5.3556 7.4113 7.4113 7.6800 7.6800 8.0114 8.0114 k = 0.1242-0.2041 0.1544 ( 16531 PWs) bands (ev): -42.1757 -42.1757 -42.1660 -42.1660 -42.1551 -42.1551 -42.1476 -42.1476 -40.7734 -40.7734 -12.7137 -12.7137 -12.4910 -12.4910 -7.9445 -7.9445 -1.7152 -1.7152 -1.5242 -1.5242 -0.6247 -0.6247 -0.3836 -0.3836 -0.1628 -0.1628 0.0950 0.0950 2.2006 2.2006 2.2221 2.2221 2.4313 2.4313 5.4280 5.4280 7.4231 7.4231 7.6489 7.6489 7.9932 7.9932 k = 0.1338-0.2198 0.1663 ( 16555 PWs) bands (ev): -42.1757 -42.1757 -42.1660 -42.1660 -42.1551 -42.1551 -42.1476 -42.1476 -40.7734 -40.7734 -12.7086 -12.7086 -12.4963 -12.4963 -7.9447 -7.9447 -1.7149 -1.7149 -1.5353 -1.5353 -0.6166 -0.6166 -0.3802 -0.3802 -0.1513 -0.1513 0.0870 0.0870 2.1991 2.1991 2.2159 2.2159 2.4289 2.4289 5.5014 5.5014 7.4326 7.4326 7.6022 7.6022 7.9944 7.9944 k = 0.1433-0.2355 0.1781 ( 16531 PWs) bands (ev): -42.1756 -42.1756 -42.1660 -42.1660 -42.1552 -42.1552 -42.1477 -42.1477 -40.7734 -40.7734 -12.7033 -12.7033 -12.5019 -12.5019 -7.9449 -7.9449 -1.7147 -1.7147 -1.5450 -1.5450 -0.6112 -0.6112 -0.3758 -0.3758 -0.1394 -0.1394 0.0786 0.0786 2.1979 2.1979 2.2113 2.2113 2.4267 2.4267 5.5749 5.5749 7.4390 7.4390 7.5453 7.5453 8.0097 8.0097 k = 0.1529-0.2512 0.1900 ( 16525 PWs) bands (ev): -42.1755 -42.1755 -42.1659 -42.1659 -42.1553 -42.1553 -42.1477 -42.1477 -40.7734 -40.7734 -12.6977 -12.6977 -12.5078 -12.5078 -7.9451 -7.9451 -1.7147 -1.7147 -1.5528 -1.5528 -0.6085 -0.6085 -0.3706 -0.3706 -0.1273 -0.1273 0.0698 0.0698 2.1972 2.1972 2.2079 2.2079 2.4249 2.4249 5.6476 5.6476 7.4414 7.4414 7.4835 7.4835 8.0341 8.0341 k = 0.1624-0.2669 0.2019 ( 16531 PWs) bands (ev): -42.1754 -42.1754 -42.1659 -42.1659 -42.1553 -42.1553 -42.1477 -42.1477 -40.7734 -40.7734 -12.6918 -12.6918 -12.5139 -12.5139 -7.9453 -7.9453 -1.7152 -1.7152 -1.5585 -1.5585 -0.6089 -0.6089 -0.3644 -0.3644 -0.1149 -0.1149 0.0607 0.0607 2.1973 2.1973 2.2058 2.2058 2.4233 2.4233 5.7185 5.7185 7.4190 7.4190 7.4403 7.4403 8.0644 8.0644 k = 0.1720-0.2826 0.2138 ( 16539 PWs) bands (ev): -42.1754 -42.1754 -42.1659 -42.1659 -42.1554 -42.1554 -42.1477 -42.1477 -40.7734 -40.7734 -12.6857 -12.6857 -12.5203 -12.5203 -7.9455 -7.9455 -1.7164 -1.7164 -1.5618 -1.5618 -0.6123 -0.6123 -0.3575 -0.3575 -0.1025 -0.1025 0.0514 0.0514 2.1976 2.1976 2.2052 2.2052 2.4220 2.4220 5.7867 5.7867 7.3559 7.3559 7.4332 7.4332 8.0985 8.0985 k = 0.1815-0.2983 0.2257 ( 16525 PWs) bands (ev): -42.1753 -42.1753 -42.1659 -42.1659 -42.1555 -42.1555 -42.1478 -42.1478 -40.7734 -40.7734 -12.6794 -12.6794 -12.5268 -12.5268 -7.9458 -7.9458 -1.7182 -1.7182 -1.5624 -1.5624 -0.6185 -0.6185 -0.3500 -0.3500 -0.0900 -0.0900 0.0421 0.0421 2.1972 2.1972 2.2068 2.2068 2.4211 2.4211 5.8511 5.8511 7.2942 7.2942 7.4212 7.4212 8.1351 8.1351 k = 0.1911-0.3140 0.2375 ( 16529 PWs) bands (ev): -42.1752 -42.1752 -42.1659 -42.1659 -42.1555 -42.1555 -42.1478 -42.1478 -40.7734 -40.7734 -12.6730 -12.6730 -12.5336 -12.5336 -7.9460 -7.9460 -1.7208 -1.7208 -1.5602 -1.5602 -0.6275 -0.6275 -0.3422 -0.3422 -0.0778 -0.0778 0.0331 0.0331 2.1962 2.1962 2.2106 2.2106 2.4207 2.4207 5.9106 5.9106 7.2350 7.2350 7.4041 7.4041 8.1729 8.1729 k = 0.2007-0.3297 0.2494 ( 16543 PWs) bands (ev): -42.1752 -42.1752 -42.1659 -42.1659 -42.1556 -42.1556 -42.1478 -42.1478 -40.7734 -40.7734 -12.6663 -12.6663 -12.5405 -12.5405 -7.9463 -7.9463 -1.7240 -1.7240 -1.5554 -1.5554 -0.6387 -0.6387 -0.3343 -0.3343 -0.0663 -0.0663 0.0247 0.0247 2.1948 2.1948 2.2158 2.2158 2.4206 2.4206 5.9643 5.9643 7.1790 7.1790 7.3819 7.3819 8.2108 8.2108 k = 0.2102-0.3454 0.2613 ( 16547 PWs) bands (ev): -42.1751 -42.1751 -42.1659 -42.1659 -42.1556 -42.1556 -42.1478 -42.1478 -40.7734 -40.7734 -12.6596 -12.6596 -12.5475 -12.5475 -7.9465 -7.9465 -1.7277 -1.7277 -1.5481 -1.5481 -0.6520 -0.6520 -0.3268 -0.3268 -0.0560 -0.0560 0.0178 0.0178 2.1933 2.1933 2.2221 2.2221 2.4210 2.4210 6.0112 6.0112 7.1267 7.1267 7.3549 7.3549 8.2477 8.2477 k = 0.2198-0.3611 0.2732 ( 16548 PWs) bands (ev): -42.1751 -42.1751 -42.1659 -42.1659 -42.1557 -42.1557 -42.1478 -42.1478 -40.7734 -40.7734 -12.6527 -12.6527 -12.5546 -12.5546 -7.9468 -7.9468 -1.7317 -1.7317 -1.5384 -1.5384 -0.6670 -0.6670 -0.3198 -0.3198 -0.0484 -0.0484 0.0136 0.0136 2.1917 2.1917 2.2291 2.2291 2.4218 2.4218 6.0505 6.0505 7.0784 7.0784 7.3233 7.3233 8.2821 8.2821 k = 0.2293-0.3768 0.2850 ( 16544 PWs) bands (ev): -42.1750 -42.1750 -42.1659 -42.1659 -42.1557 -42.1557 -42.1478 -42.1478 -40.7734 -40.7734 -12.6457 -12.6457 -12.5617 -12.5617 -7.9471 -7.9471 -1.7357 -1.7357 -1.5266 -1.5266 -0.6834 -0.6834 -0.3135 -0.3135 -0.0450 -0.0450 0.0138 0.0138 2.1900 2.1900 2.2364 2.2364 2.4231 2.4231 6.0816 6.0816 7.0343 7.0343 7.2877 7.2877 8.3124 8.3124 k = 0.2389-0.3925 0.2969 ( 16556 PWs) bands (ev): -42.1750 -42.1750 -42.1659 -42.1659 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6387 -12.6387 -12.5690 -12.5690 -7.9474 -7.9474 -1.7396 -1.7396 -1.5129 -1.5129 -0.7009 -0.7009 -0.3082 -0.3082 -0.0463 -0.0463 0.0190 0.0190 2.1881 2.1881 2.2439 2.2439 2.4247 2.4247 6.1041 6.1041 6.9945 6.9945 7.2482 7.2482 8.3373 8.3373 k = 0.2484-0.4082 0.3088 ( 16558 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6316 -12.6316 -12.5762 -12.5762 -7.9477 -7.9477 -1.7432 -1.7432 -1.4974 -1.4974 -0.7192 -0.7192 -0.3040 -0.3040 -0.0509 -0.0509 0.0278 0.0278 2.1860 2.1860 2.2513 2.2513 2.4269 2.4269 6.1181 6.1181 6.9589 6.9589 7.2053 7.2053 8.3554 8.3554 k = 0.2580-0.4239 0.3207 ( 16546 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1477 -42.1477 -40.7734 -40.7734 -12.6245 -12.6245 -12.5834 -12.5834 -7.9480 -7.9480 -1.7466 -1.7466 -1.4805 -1.4805 -0.7380 -0.7380 -0.3010 -0.3010 -0.0573 -0.0573 0.0385 0.0385 2.1838 2.1838 2.2582 2.2582 2.4294 2.4294 6.1238 6.1238 6.9272 6.9272 7.1594 7.1594 8.3661 8.3661 k = 0.2675-0.4396 0.3325 ( 16564 PWs) bands (ev): -42.1749 -42.1749 -42.1660 -42.1660 -42.1558 -42.1558 -42.1477 -42.1477 -40.7734 -40.7734 -12.6174 -12.6174 -12.5906 -12.5906 -7.9482 -7.9482 -1.7495 -1.7495 -1.4622 -1.4622 -0.7571 -0.7571 -0.2992 -0.2992 -0.0644 -0.0644 0.0503 0.0503 2.1813 2.1813 2.2644 2.2644 2.4322 2.4322 6.1219 6.1219 6.8993 6.8993 7.1109 7.1109 8.3695 8.3695 k = 0.2771-0.4553 0.3444 ( 16558 PWs) bands (ev): -42.1749 -42.1749 -42.1660 -42.1660 -42.1558 -42.1558 -42.1477 -42.1477 -40.7734 -40.7734 -12.6104 -12.6104 -12.5978 -12.5978 -7.9485 -7.9485 -1.7521 -1.7521 -1.4427 -1.4427 -0.7762 -0.7762 -0.2987 -0.2987 -0.0718 -0.0718 0.0625 0.0625 2.1785 2.1785 2.2698 2.2698 2.4355 2.4355 6.1133 6.1133 6.8747 6.8747 7.0603 7.0603 8.3665 8.3665 k = 0.2866-0.4710 0.3563 ( 16572 PWs) bands (ev): -42.1749 -42.1749 -42.1661 -42.1661 -42.1559 -42.1559 -42.1476 -42.1476 -40.7734 -40.7734 -12.6048 -12.6048 -12.6034 -12.6034 -7.9488 -7.9488 -1.7542 -1.7542 -1.4222 -1.4222 -0.7951 -0.7951 -0.2994 -0.2994 -0.0792 -0.0792 0.0748 0.0748 2.1754 2.1754 2.2742 2.2742 2.4390 2.4390 6.0987 6.0987 6.8535 6.8535 7.0079 7.0079 8.3580 8.3580 k = 0.2962-0.4867 0.3682 ( 16570 PWs) bands (ev): -42.1749 -42.1749 -42.1661 -42.1661 -42.1558 -42.1558 -42.1476 -42.1476 -40.7734 -40.7734 -12.6118 -12.6118 -12.5965 -12.5965 -7.9491 -7.9491 -1.7559 -1.7559 -1.4008 -1.4008 -0.8135 -0.8135 -0.3012 -0.3012 -0.0864 -0.0864 0.0872 0.0872 2.1719 2.1719 2.2773 2.2773 2.4428 2.4428 6.0792 6.0792 6.8354 6.8354 6.9543 6.9543 8.3453 8.3453 k = 0.3058-0.5024 0.3800 ( 16572 PWs) bands (ev): -42.1749 -42.1749 -42.1662 -42.1662 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6186 -12.6186 -12.5897 -12.5897 -7.9494 -7.9494 -1.7573 -1.7573 -1.3788 -1.3788 -0.8312 -0.8312 -0.3040 -0.3040 -0.0937 -0.0937 0.0994 0.0994 2.1681 2.1681 2.2793 2.2793 2.4468 2.4468 6.0556 6.0556 6.8206 6.8206 6.8999 6.8999 8.3296 8.3296 k = 0.3153-0.5181 0.3919 ( 16586 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6253 -12.6253 -12.5831 -12.5831 -7.9496 -7.9496 -1.7582 -1.7582 -1.3562 -1.3562 -0.8481 -0.8481 -0.3077 -0.3077 -0.1009 -0.1009 0.1114 0.1114 2.1640 2.1640 2.2798 2.2798 2.4510 2.4510 6.0286 6.0286 6.8089 6.8089 6.8455 6.8455 8.3116 8.3116 k = 0.3153-0.5181 0.3919 ( 16586 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6253 -12.6253 -12.5831 -12.5831 -7.9496 -7.9496 -1.7582 -1.7582 -1.3562 -1.3562 -0.8481 -0.8481 -0.3077 -0.3077 -0.1009 -0.1009 0.1114 0.1114 2.1640 2.1640 2.2798 2.2798 2.4510 2.4510 6.0286 6.0286 6.8089 6.8089 6.8455 6.8455 8.3116 8.3116 k = 0.3276-0.5008 0.3865 ( 16582 PWs) bands (ev): -42.1749 -42.1749 -42.1662 -42.1662 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6226 -12.6226 -12.5858 -12.5858 -7.9495 -7.9495 -1.7579 -1.7579 -1.3675 -1.3675 -0.8389 -0.8389 -0.3061 -0.3061 -0.0976 -0.0976 0.1057 0.1057 2.1626 2.1626 2.2824 2.2824 2.4490 2.4490 6.0435 6.0435 6.8131 6.8131 6.8706 6.8706 8.3211 8.3211 k = 0.3399-0.4835 0.3811 ( 16579 PWs) bands (ev): -42.1749 -42.1749 -42.1662 -42.1662 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6207 -12.6207 -12.5876 -12.5876 -7.9494 -7.9494 -1.7576 -1.7576 -1.3803 -1.3803 -0.8268 -0.8268 -0.3051 -0.3051 -0.0942 -0.0942 0.0995 0.0995 2.1552 2.1552 2.2894 2.2894 2.4469 2.4469 6.0623 6.0623 6.8193 6.8193 6.8933 6.8933 8.3326 8.3326 k = 0.3522-0.4663 0.3757 ( 16579 PWs) bands (ev): -42.1749 -42.1749 -42.1662 -42.1662 -42.1558 -42.1558 -42.1476 -42.1476 -40.7734 -40.7734 -12.6197 -12.6197 -12.5886 -12.5886 -7.9492 -7.9492 -1.7575 -1.7575 -1.3939 -1.3939 -0.8122 -0.8122 -0.3047 -0.3047 -0.0907 -0.0907 0.0928 0.0928 2.1434 2.1434 2.2992 2.2992 2.4448 2.4448 6.0846 6.0846 6.8288 6.8288 6.9120 6.9120 8.3463 8.3463 k = 0.3646-0.4490 0.3703 ( 16583 PWs) bands (ev): -42.1749 -42.1749 -42.1661 -42.1661 -42.1558 -42.1558 -42.1476 -42.1476 -40.7734 -40.7734 -12.6196 -12.6196 -12.5886 -12.5886 -7.9490 -7.9490 -1.7576 -1.7576 -1.4079 -1.4079 -0.7958 -0.7958 -0.3051 -0.3051 -0.0868 -0.0868 0.0857 0.0857 2.1290 2.1290 2.3104 2.3104 2.4426 2.4426 6.1099 6.1099 6.8416 6.8416 6.9263 6.9263 8.3623 8.3623 k = 0.3769-0.4317 0.3649 ( 16588 PWs) bands (ev): -42.1749 -42.1749 -42.1661 -42.1661 -42.1558 -42.1558 -42.1476 -42.1476 -40.7734 -40.7734 -12.6203 -12.6203 -12.5880 -12.5880 -7.9488 -7.9488 -1.7580 -1.7580 -1.4216 -1.4216 -0.7782 -0.7782 -0.3061 -0.3061 -0.0826 -0.0826 0.0780 0.0780 2.1133 2.1133 2.3218 2.3218 2.4404 2.4404 6.1377 6.1377 6.8572 6.8572 6.9365 6.9365 8.3806 8.3806 k = 0.3892-0.4144 0.3594 ( 16589 PWs) bands (ev): -42.1749 -42.1749 -42.1661 -42.1661 -42.1558 -42.1558 -42.1476 -42.1476 -40.7734 -40.7734 -12.6214 -12.6214 -12.5868 -12.5868 -7.9486 -7.9486 -1.7585 -1.7585 -1.4348 -1.4348 -0.7599 -0.7599 -0.3079 -0.3079 -0.0779 -0.0779 0.0700 0.0700 2.0970 2.0970 2.3329 2.3329 2.4383 2.4383 6.1672 6.1672 6.8753 6.8753 6.9428 6.9428 8.4013 8.4013 k = 0.4015-0.3971 0.3540 ( 16589 PWs) bands (ev): -42.1749 -42.1749 -42.1661 -42.1661 -42.1558 -42.1558 -42.1477 -42.1477 -40.7734 -40.7734 -12.6228 -12.6228 -12.5853 -12.5853 -7.9485 -7.9485 -1.7593 -1.7593 -1.4470 -1.4470 -0.7415 -0.7415 -0.3104 -0.3104 -0.0727 -0.0727 0.0616 0.0616 2.0809 2.0809 2.3433 2.3433 2.4364 2.4364 6.1978 6.1978 6.8947 6.8947 6.9459 6.9459 8.4242 8.4242 k = 0.4138-0.3798 0.3486 ( 16575 PWs) bands (ev): -42.1749 -42.1749 -42.1660 -42.1660 -42.1558 -42.1558 -42.1477 -42.1477 -40.7734 -40.7734 -12.6243 -12.6243 -12.5837 -12.5837 -7.9483 -7.9483 -1.7602 -1.7602 -1.4580 -1.4580 -0.7234 -0.7234 -0.3135 -0.3135 -0.0670 -0.0670 0.0528 0.0528 2.0656 2.0656 2.3527 2.3527 2.4345 2.4345 6.2285 6.2285 6.9136 6.9136 6.9479 6.9479 8.4488 8.4488 k = 0.4261-0.3625 0.3432 ( 16572 PWs) bands (ev): -42.1749 -42.1749 -42.1660 -42.1660 -42.1558 -42.1558 -42.1477 -42.1477 -40.7734 -40.7734 -12.6257 -12.6257 -12.5822 -12.5822 -7.9481 -7.9481 -1.7613 -1.7613 -1.4677 -1.4677 -0.7062 -0.7062 -0.3170 -0.3170 -0.0606 -0.0606 0.0438 0.0438 2.0514 2.0514 2.3610 2.3610 2.4328 2.4328 6.2584 6.2584 6.9255 6.9255 6.9545 6.9545 8.4743 8.4743 k = 0.4384-0.3452 0.3378 ( 16584 PWs) bands (ev): -42.1749 -42.1749 -42.1660 -42.1660 -42.1558 -42.1558 -42.1477 -42.1477 -40.7734 -40.7734 -12.6271 -12.6271 -12.5809 -12.5809 -7.9480 -7.9480 -1.7624 -1.7624 -1.4759 -1.4759 -0.6904 -0.6904 -0.3208 -0.3208 -0.0538 -0.0538 0.0346 0.0346 2.0388 2.0388 2.3681 2.3681 2.4314 2.4314 6.2865 6.2865 6.9260 6.9260 6.9703 6.9703 8.4986 8.4986 k = 0.4507-0.3279 0.3324 ( 16580 PWs) bands (ev): -42.1749 -42.1749 -42.1660 -42.1660 -42.1558 -42.1558 -42.1477 -42.1477 -40.7734 -40.7734 -12.6282 -12.6282 -12.5797 -12.5797 -7.9479 -7.9479 -1.7635 -1.7635 -1.4827 -1.4827 -0.6764 -0.6764 -0.3245 -0.3245 -0.0464 -0.0464 0.0252 0.0252 2.0281 2.0281 2.3739 2.3739 2.4301 2.4301 6.3117 6.3117 6.9213 6.9213 6.9886 6.9886 8.5180 8.5180 k = 0.4631-0.3106 0.3270 ( 16565 PWs) bands (ev): -42.1749 -42.1749 -42.1660 -42.1660 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6291 -12.6291 -12.5787 -12.5787 -7.9478 -7.9478 -1.7645 -1.7645 -1.4879 -1.4879 -0.6649 -0.6649 -0.3279 -0.3279 -0.0385 -0.0385 0.0158 0.0158 2.0194 2.0194 2.3785 2.3785 2.4292 2.4292 6.3330 6.3330 6.9156 6.9156 7.0051 7.0051 8.5266 8.5266 k = 0.4754-0.2933 0.3216 ( 16569 PWs) bands (ev): -42.1749 -42.1749 -42.1660 -42.1660 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6298 -12.6298 -12.5780 -12.5780 -7.9477 -7.9477 -1.7653 -1.7653 -1.4916 -1.4916 -0.6563 -0.6563 -0.3307 -0.3307 -0.0302 -0.0302 0.0064 0.0064 2.0131 2.0131 2.3817 2.3817 2.4284 2.4284 6.3491 6.3491 6.9104 6.9104 7.0182 7.0182 8.5238 8.5238 k = 0.4877-0.2760 0.3162 ( 16558 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6302 -12.6302 -12.5776 -12.5776 -7.9477 -7.9477 -1.7658 -1.7658 -1.4938 -1.4938 -0.6509 -0.6509 -0.3324 -0.3324 -0.0216 -0.0216 -0.0029 -0.0029 2.0092 2.0092 2.3837 2.3837 2.4280 2.4280 6.3592 6.3592 6.9068 6.9068 7.0265 7.0265 8.5175 8.5175 k = 0.5000-0.2587 0.3107 ( 16556 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6303 -12.6303 -12.5775 -12.5775 -7.9476 -7.9476 -1.7659 -1.7659 -1.4946 -1.4946 -0.6491 -0.6491 -0.3331 -0.3331 -0.0144 -0.0144 -0.0104 -0.0104 2.0079 2.0079 2.3843 2.3843 2.4279 2.4279 6.3627 6.3627 6.9055 6.9055 7.0293 7.0293 8.5147 8.5147 k = 0.5000-0.2587 0.3107 ( 16556 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6303 -12.6303 -12.5775 -12.5775 -7.9476 -7.9476 -1.7659 -1.7659 -1.4946 -1.4946 -0.6491 -0.6491 -0.3331 -0.3331 -0.0144 -0.0144 -0.0104 -0.0104 2.0079 2.0079 2.3843 2.3843 2.4279 2.4279 6.3627 6.3627 6.9055 6.9055 7.0293 7.0293 8.5147 8.5147 k = 0.4939-0.2487 0.3289 ( 16566 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6301 -12.6301 -12.5772 -12.5772 -7.9478 -7.9478 -1.7654 -1.7654 -1.4945 -1.4945 -0.6504 -0.6504 -0.3338 -0.3338 -0.0231 -0.0231 -0.0056 -0.0056 2.0086 2.0086 2.3846 2.3846 2.4279 2.4279 6.3664 6.3664 6.9090 6.9090 7.0317 7.0317 8.5143 8.5143 k = 0.4878-0.2386 0.3470 ( 16566 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6294 -12.6294 -12.5766 -12.5766 -7.9482 -7.9482 -1.7637 -1.7637 -1.4941 -1.4941 -0.6541 -0.6541 -0.3359 -0.3359 -0.0374 -0.0374 -0.0029 -0.0029 2.0105 2.0105 2.3856 2.3856 2.4279 2.4279 6.3773 6.3773 6.9193 6.9193 7.0389 7.0389 8.5129 8.5129 k = 0.4817-0.2286 0.3652 ( 16564 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6283 -12.6283 -12.5754 -12.5754 -7.9488 -7.9488 -1.7610 -1.7610 -1.4936 -1.4936 -0.6605 -0.6605 -0.3394 -0.3394 -0.0558 -0.0558 -0.0037 -0.0037 2.0137 2.0137 2.3871 2.3871 2.4280 2.4280 6.3953 6.3953 6.9360 6.9360 7.0511 7.0511 8.5097 8.5097 k = 0.4756-0.2186 0.3834 ( 16558 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6266 -12.6266 -12.5738 -12.5738 -7.9498 -7.9498 -1.7572 -1.7572 -1.4929 -1.4929 -0.6697 -0.6697 -0.3444 -0.3444 -0.0780 -0.0780 -0.0074 -0.0074 2.0181 2.0181 2.3893 2.3893 2.4282 2.4282 6.4199 6.4199 6.9584 6.9584 7.0685 7.0685 8.5035 8.5035 k = 0.4695-0.2086 0.4015 ( 16556 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1478 -42.1478 -40.7734 -40.7734 -12.6246 -12.6246 -12.5718 -12.5718 -7.9509 -7.9509 -1.7523 -1.7523 -1.4921 -1.4921 -0.6819 -0.6819 -0.3508 -0.3508 -0.1037 -0.1037 -0.0137 -0.0137 2.0237 2.0237 2.3921 2.3921 2.4284 2.4284 6.4506 6.4506 6.9856 6.9856 7.0916 7.0916 8.4927 8.4927 k = 0.4634-0.1986 0.4197 ( 16552 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1477 -42.1477 -40.7734 -40.7734 -12.6221 -12.6221 -12.5694 -12.5694 -7.9524 -7.9524 -1.7465 -1.7465 -1.4913 -1.4913 -0.6973 -0.6973 -0.3588 -0.3588 -0.1323 -0.1323 -0.0220 -0.0220 2.0305 2.0305 2.3954 2.3954 2.4287 2.4287 6.4866 6.4866 7.0164 7.0164 7.1208 7.1208 8.4757 8.4757 k = 0.4573-0.1885 0.4378 ( 16562 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1477 -42.1477 -40.7734 -40.7734 -12.6191 -12.6191 -12.5665 -12.5665 -7.9540 -7.9540 -1.7397 -1.7397 -1.4905 -1.4905 -0.7161 -0.7161 -0.3684 -0.3684 -0.1633 -0.1633 -0.0318 -0.0318 2.0384 2.0384 2.3993 2.3993 2.4292 2.4292 6.5271 6.5271 7.0499 7.0499 7.1563 7.1563 8.4512 8.4512 k = 0.4512-0.1785 0.4560 ( 16552 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1558 -42.1558 -42.1477 -42.1477 -40.7734 -40.7734 -12.6158 -12.6158 -12.5632 -12.5632 -7.9559 -7.9559 -1.7321 -1.7321 -1.4898 -1.4898 -0.7385 -0.7385 -0.3799 -0.3799 -0.1957 -0.1957 -0.0426 -0.0426 2.0474 2.0474 2.4038 2.4038 2.4297 2.4297 6.5712 6.5712 7.0854 7.0854 7.1979 7.1979 8.4186 8.4186 k = 0.4451-0.1685 0.4741 ( 16564 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1557 -42.1557 -42.1477 -42.1477 -40.7734 -40.7734 -12.6120 -12.6120 -12.5596 -12.5596 -7.9580 -7.9580 -1.7237 -1.7237 -1.4893 -1.4893 -0.7646 -0.7646 -0.3938 -0.3938 -0.2284 -0.2284 -0.0540 -0.0540 2.0575 2.0575 2.4087 2.4087 2.4304 2.4304 6.6178 6.6178 7.1226 7.1226 7.2448 7.2448 8.3779 8.3779 k = 0.4390-0.1585 0.4923 ( 16562 PWs) bands (ev): -42.1748 -42.1748 -42.1659 -42.1659 -42.1557 -42.1557 -42.1477 -42.1477 -40.7734 -40.7734 -12.6079 -12.6079 -12.5556 -12.5556 -7.9604 -7.9604 -1.7146 -1.7146 -1.4893 -1.4893 -0.7944 -0.7944 -0.4108 -0.4108 -0.2600 -0.2600 -0.0656 -0.0656 2.0686 2.0686 2.4142 2.4142 2.4312 2.4312 6.6658 6.6658 7.1616 7.1616 7.2959 7.2959 8.3291 8.3291 k = 0.4329-0.1485 0.5104 ( 16564 PWs) bands (ev): -42.1748 -42.1748 -42.1659 -42.1659 -42.1557 -42.1557 -42.1477 -42.1477 -40.7734 -40.7734 -12.6035 -12.6035 -12.5512 -12.5512 -7.9629 -7.9629 -1.7050 -1.7050 -1.4897 -1.4897 -0.8276 -0.8276 -0.4320 -0.4320 -0.2889 -0.2889 -0.0772 -0.0772 2.0807 2.0807 2.4200 2.4200 2.4322 2.4322 6.7139 6.7139 7.2027 7.2027 7.3500 7.3500 8.2721 8.2721 k = 0.4268-0.1384 0.5286 ( 16566 PWs) bands (ev): -42.1748 -42.1748 -42.1659 -42.1659 -42.1557 -42.1557 -42.1477 -42.1477 -40.7733 -40.7733 -12.5987 -12.5987 -12.5466 -12.5466 -7.9655 -7.9655 -1.6951 -1.6951 -1.4908 -1.4908 -0.8640 -0.8640 -0.4579 -0.4579 -0.3136 -0.3136 -0.0885 -0.0885 2.0936 2.0936 2.4261 2.4261 2.4335 2.4335 6.7609 6.7609 7.2460 7.2460 7.4057 7.4057 8.2068 8.2068 k = 0.4207-0.1284 0.5467 ( 16582 PWs) bands (ev): -42.1748 -42.1748 -42.1659 -42.1659 -42.1557 -42.1557 -42.1477 -42.1477 -40.7733 -40.7733 -12.5936 -12.5936 -12.5416 -12.5416 -7.9684 -7.9684 -1.6852 -1.6852 -1.4928 -1.4928 -0.9030 -0.9030 -0.4882 -0.4882 -0.3339 -0.3339 -0.0995 -0.0995 2.1074 2.1074 2.4319 2.4319 2.4358 2.4358 6.8055 6.8055 7.2916 7.2916 7.4621 7.4621 8.1342 8.1342 k = 0.4146-0.1184 0.5649 ( 16570 PWs) bands (ev): -42.1747 -42.1747 -42.1658 -42.1658 -42.1557 -42.1557 -42.1477 -42.1477 -40.7733 -40.7733 -12.5883 -12.5883 -12.5364 -12.5364 -7.9714 -7.9714 -1.6754 -1.6754 -1.4959 -1.4959 -0.9441 -0.9441 -0.5217 -0.5217 -0.3503 -0.3503 -0.1101 -0.1101 2.1220 2.1220 2.4352 2.4352 2.4411 2.4411 6.8464 6.8464 7.3397 7.3397 7.5180 7.5180 8.0563 8.0563 k = 0.4085-0.1084 0.5830 ( 16560 PWs) bands (ev): -42.1747 -42.1747 -42.1658 -42.1658 -42.1557 -42.1557 -42.1477 -42.1477 -40.7733 -40.7733 -12.5827 -12.5827 -12.5309 -12.5309 -7.9745 -7.9745 -1.6664 -1.6664 -1.5002 -1.5002 -0.9864 -0.9864 -0.5569 -0.5569 -0.3637 -0.3637 -0.1205 -0.1205 2.1374 2.1374 2.4373 2.4373 2.4481 2.4481 6.8825 6.8825 7.3900 7.3900 7.5726 7.5726 7.9753 7.9753 k = 0.4024-0.0984 0.6012 ( 16560 PWs) bands (ev): -42.1747 -42.1747 -42.1658 -42.1658 -42.1557 -42.1557 -42.1477 -42.1477 -40.7733 -40.7733 -12.5768 -12.5768 -12.5252 -12.5252 -7.9777 -7.9777 -1.6585 -1.6585 -1.5060 -1.5060 -1.0290 -1.0290 -0.5922 -0.5922 -0.3752 -0.3752 -0.1305 -0.1305 2.1534 2.1534 2.4393 2.4393 2.4556 2.4556 6.9127 6.9127 7.4427 7.4427 7.6251 7.6251 7.8930 7.8930 k = 0.3963-0.0883 0.6193 ( 16564 PWs) bands (ev): -42.1747 -42.1747 -42.1658 -42.1658 -42.1557 -42.1557 -42.1476 -42.1476 -40.7733 -40.7733 -12.5708 -12.5708 -12.5194 -12.5194 -7.9810 -7.9810 -1.6525 -1.6525 -1.5135 -1.5135 -1.0708 -1.0708 -0.6264 -0.6264 -0.3854 -0.3854 -0.1402 -0.1402 2.1700 2.1700 2.4415 2.4415 2.4634 2.4634 6.9362 6.9362 7.4975 7.4975 7.6746 7.6746 7.8112 7.8112 k = 0.3902-0.0783 0.6375 ( 16572 PWs) bands (ev): -42.1746 -42.1746 -42.1658 -42.1658 -42.1557 -42.1557 -42.1476 -42.1476 -40.7733 -40.7733 -12.5647 -12.5647 -12.5134 -12.5134 -7.9844 -7.9844 -1.6492 -1.6492 -1.5229 -1.5229 -1.1107 -1.1107 -0.6587 -0.6587 -0.3948 -0.3948 -0.1498 -0.1498 2.1871 2.1871 2.4439 2.4439 2.4713 2.4713 6.9524 6.9524 7.5543 7.5543 7.7133 7.7133 7.7375 7.7375 k = 0.3841-0.0683 0.6556 ( 16584 PWs) bands (ev): -42.1746 -42.1746 -42.1658 -42.1658 -42.1556 -42.1556 -42.1476 -42.1476 -40.7733 -40.7733 -12.5584 -12.5584 -12.5073 -12.5073 -7.9878 -7.9878 -1.6495 -1.6495 -1.5346 -1.5346 -1.1470 -1.1470 -0.6882 -0.6882 -0.4037 -0.4037 -0.1593 -0.1593 2.2047 2.2047 2.4465 2.4465 2.4793 2.4793 6.9609 6.9609 7.6127 7.6127 7.6481 7.6481 7.7654 7.7654 k = 0.3780-0.0583 0.6738 ( 16588 PWs) bands (ev): -42.1746 -42.1746 -42.1658 -42.1658 -42.1556 -42.1556 -42.1476 -42.1476 -40.7733 -40.7733 -12.5521 -12.5521 -12.5011 -12.5011 -7.9912 -7.9912 -1.6542 -1.6542 -1.5490 -1.5490 -1.1781 -1.1781 -0.7146 -0.7146 -0.4125 -0.4125 -0.1687 -0.1687 2.2227 2.2227 2.4492 2.4492 2.4874 2.4874 6.9619 6.9619 7.5702 7.5702 7.6734 7.6734 7.8020 7.8020 k = 0.3720-0.0483 0.6919 ( 16592 PWs) bands (ev): -42.1746 -42.1746 -42.1658 -42.1658 -42.1556 -42.1556 -42.1476 -42.1476 -40.7733 -40.7733 -12.5457 -12.5457 -12.4949 -12.4949 -7.9947 -7.9947 -1.6637 -1.6637 -1.5668 -1.5668 -1.2027 -1.2027 -0.7373 -0.7373 -0.4211 -0.4211 -0.1781 -0.1781 2.2410 2.2410 2.4522 2.4522 2.4955 2.4955 6.9557 6.9557 7.4949 7.4949 7.7348 7.7348 7.8328 7.8328 k = 0.3659-0.0382 0.7101 ( 16586 PWs) bands (ev): -42.1745 -42.1745 -42.1657 -42.1657 -42.1556 -42.1556 -42.1476 -42.1476 -40.7733 -40.7733 -12.5394 -12.5394 -12.4887 -12.4887 -7.9981 -7.9981 -1.6780 -1.6780 -1.5887 -1.5887 -1.2196 -1.2196 -0.7564 -0.7564 -0.4299 -0.4299 -0.1875 -0.1875 2.2595 2.2595 2.4553 2.4553 2.5035 2.5035 6.9430 6.9430 7.4221 7.4221 7.7969 7.7969 7.8566 7.8566 k = 0.3598-0.0282 0.7283 ( 16576 PWs) bands (ev): -42.1745 -42.1745 -42.1657 -42.1657 -42.1556 -42.1556 -42.1476 -42.1476 -40.7733 -40.7733 -12.5330 -12.5330 -12.4825 -12.4825 -8.0015 -8.0015 -1.6967 -1.6967 -1.6146 -1.6146 -1.2287 -1.2287 -0.7718 -0.7718 -0.4390 -0.4390 -0.1970 -0.1970 2.2782 2.2782 2.4585 2.4585 2.5113 2.5113 6.9249 6.9249 7.3519 7.3519 7.8559 7.8559 7.8750 7.8750 k = 0.3537-0.0182 0.7464 ( 16580 PWs) bands (ev): -42.1745 -42.1745 -42.1657 -42.1657 -42.1556 -42.1556 -42.1476 -42.1476 -40.7733 -40.7733 -12.5268 -12.5268 -12.4764 -12.4764 -8.0048 -8.0048 -1.7192 -1.7192 -1.6440 -1.6440 -1.2305 -1.2305 -0.7836 -0.7836 -0.4483 -0.4483 -0.2065 -0.2065 2.2969 2.2969 2.4618 2.4618 2.5189 2.5189 6.9023 6.9023 7.2847 7.2847 7.8738 7.8738 7.9240 7.9240 k = 0.3476-0.0082 0.7646 ( 16568 PWs) bands (ev): -42.1744 -42.1744 -42.1657 -42.1657 -42.1556 -42.1556 -42.1475 -42.1475 -40.7733 -40.7733 -12.5206 -12.5206 -12.4704 -12.4704 -8.0081 -8.0081 -1.7448 -1.7448 -1.6759 -1.6759 -1.2262 -1.2262 -0.7921 -0.7921 -0.4580 -0.4580 -0.2161 -0.2161 2.3156 2.3156 2.4653 2.4653 2.5262 2.5262 6.8763 6.8763 7.2206 7.2206 7.8704 7.8704 7.9635 7.9635 k = 0.3415 0.0018 0.7827 ( 16570 PWs) bands (ev): -42.1744 -42.1744 -42.1657 -42.1657 -42.1556 -42.1556 -42.1475 -42.1475 -40.7732 -40.7732 -12.5146 -12.5146 -12.4646 -12.4646 -8.0113 -8.0113 -1.7726 -1.7726 -1.7090 -1.7090 -1.2171 -1.2171 -0.7977 -0.7977 -0.4682 -0.4682 -0.2257 -0.2257 2.3342 2.3342 2.4687 2.4687 2.5332 2.5332 6.8480 6.8480 7.1597 7.1597 7.8581 7.8581 7.9623 7.9623 k = 0.3354 0.0119 0.8009 ( 16564 PWs) bands (ev): -42.1744 -42.1744 -42.1657 -42.1657 -42.1555 -42.1555 -42.1475 -42.1475 -40.7732 -40.7732 -12.5088 -12.5088 -12.4589 -12.4589 -8.0144 -8.0144 -1.8019 -1.8019 -1.7425 -1.7425 -1.2043 -1.2043 -0.8006 -0.8006 -0.4788 -0.4788 -0.2354 -0.2354 2.3525 2.3525 2.4722 2.4722 2.5397 2.5397 6.8183 6.8183 7.1022 7.1022 7.8388 7.8388 7.9578 7.9578 k = 0.3293 0.0219 0.8190 ( 16556 PWs) bands (ev): -42.1744 -42.1744 -42.1656 -42.1656 -42.1555 -42.1555 -42.1475 -42.1475 -40.7732 -40.7732 -12.5032 -12.5032 -12.4534 -12.4534 -8.0173 -8.0173 -1.8322 -1.8322 -1.7753 -1.7753 -1.1889 -1.1889 -0.8013 -0.8013 -0.4898 -0.4898 -0.2451 -0.2451 2.3706 2.3706 2.4757 2.4757 2.5458 2.5458 6.7879 6.7879 7.0482 7.0482 7.8148 7.8148 7.9536 7.9536 k = 0.3232 0.0319 0.8372 ( 16550 PWs) bands (ev): -42.1743 -42.1743 -42.1656 -42.1656 -42.1555 -42.1555 -42.1475 -42.1475 -40.7732 -40.7732 -12.4978 -12.4978 -12.4482 -12.4482 -8.0201 -8.0201 -1.8626 -1.8626 -1.8069 -1.8069 -1.1715 -1.1715 -0.8001 -0.8001 -0.5012 -0.5012 -0.2548 -0.2548 2.3883 2.3883 2.4792 2.4792 2.5512 2.5512 6.7578 6.7578 6.9977 6.9977 7.7881 7.7881 7.9497 7.9497 k = 0.3171 0.0419 0.8553 ( 16556 PWs) bands (ev): -42.1743 -42.1743 -42.1656 -42.1656 -42.1555 -42.1555 -42.1475 -42.1475 -40.7732 -40.7732 -12.4928 -12.4928 -12.4433 -12.4433 -8.0227 -8.0227 -1.8927 -1.8927 -1.8369 -1.8369 -1.1529 -1.1529 -0.7975 -0.7975 -0.5130 -0.5130 -0.2643 -0.2643 2.4055 2.4055 2.4825 2.4825 2.5560 2.5560 6.7283 6.7283 6.9510 6.9510 7.7602 7.7602 7.9461 7.9461 k = 0.3110 0.0519 0.8735 ( 16554 PWs) bands (ev): -42.1743 -42.1743 -42.1656 -42.1656 -42.1555 -42.1555 -42.1475 -42.1475 -40.7732 -40.7732 -12.4880 -12.4880 -12.4387 -12.4387 -8.0252 -8.0252 -1.9216 -1.9216 -1.8651 -1.8651 -1.1335 -1.1335 -0.7936 -0.7936 -0.5250 -0.5250 -0.2737 -0.2737 2.4221 2.4221 2.4857 2.4857 2.5601 2.5601 6.7000 6.7000 6.9081 6.9081 7.7324 7.7324 7.9426 7.9426 k = 0.3049 0.0620 0.8916 ( 16552 PWs) bands (ev): -42.1743 -42.1743 -42.1656 -42.1656 -42.1555 -42.1555 -42.1475 -42.1475 -40.7732 -40.7732 -12.4837 -12.4837 -12.4344 -12.4344 -8.0275 -8.0275 -1.9490 -1.9490 -1.8911 -1.8911 -1.1139 -1.1139 -0.7890 -0.7890 -0.5373 -0.5373 -0.2828 -0.2828 2.4380 2.4380 2.4888 2.4888 2.5635 2.5635 6.6734 6.6734 6.8690 6.8690 7.7056 7.7056 7.9392 7.9392 k = 0.2988 0.0720 0.9098 ( 16558 PWs) bands (ev): -42.1743 -42.1743 -42.1656 -42.1656 -42.1555 -42.1555 -42.1475 -42.1475 -40.7732 -40.7732 -12.4797 -12.4797 -12.4305 -12.4305 -8.0295 -8.0295 -1.9744 -1.9744 -1.9149 -1.9149 -1.0944 -1.0944 -0.7838 -0.7838 -0.5495 -0.5495 -0.2914 -0.2914 2.4531 2.4531 2.4917 2.4917 2.5660 2.5660 6.6488 6.6488 6.8339 6.8339 7.6805 7.6805 7.9358 7.9358 k = 0.2927 0.0820 0.9279 ( 16562 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4761 -12.4761 -12.4270 -12.4270 -8.0314 -8.0314 -1.9975 -1.9975 -1.9362 -1.9362 -1.0755 -1.0755 -0.7785 -0.7785 -0.5614 -0.5614 -0.2996 -0.2996 2.4674 2.4674 2.4943 2.4943 2.5676 2.5676 6.6264 6.6264 6.8029 6.8029 7.6576 7.6576 7.9326 7.9326 k = 0.2866 0.0920 0.9461 ( 16560 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4729 -12.4729 -12.4239 -12.4239 -8.0330 -8.0330 -2.0179 -2.0179 -1.9550 -1.9550 -1.0576 -1.0576 -0.7733 -0.7733 -0.5730 -0.5730 -0.3071 -0.3071 2.4806 2.4806 2.4969 2.4969 2.5683 2.5683 6.6065 6.6065 6.7759 6.7759 7.6372 7.6372 7.9295 7.9295 k = 0.2805 0.1020 0.9642 ( 16564 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4702 -12.4702 -12.4213 -12.4213 -8.0344 -8.0344 -2.0355 -2.0355 -1.9711 -1.9711 -1.0411 -1.0411 -0.7684 -0.7684 -0.5837 -0.5837 -0.3137 -0.3137 2.4921 2.4921 2.4997 2.4997 2.5681 2.5681 6.5894 6.5894 6.7530 6.7530 7.6195 7.6195 7.9267 7.9267 k = 0.2744 0.1121 0.9824 ( 16568 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4679 -12.4679 -12.4191 -12.4191 -8.0356 -8.0356 -2.0501 -2.0501 -1.9845 -1.9845 -1.0266 -1.0266 -0.7641 -0.7641 -0.5932 -0.5932 -0.3194 -0.3194 2.4987 2.4987 2.5060 2.5060 2.5671 2.5671 6.5751 6.5751 6.7342 6.7342 7.6049 7.6049 7.9242 7.9242 k = 0.2683 0.1221 1.0005 ( 16570 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4662 -12.4662 -12.4174 -12.4174 -8.0365 -8.0365 -2.0616 -2.0616 -1.9950 -1.9950 -1.0146 -1.0146 -0.7606 -0.7606 -0.6012 -0.6012 -0.3241 -0.3241 2.5008 2.5008 2.5150 2.5150 2.5653 2.5653 6.5639 6.5639 6.7196 6.7196 7.5933 7.5933 7.9222 7.9222 k = 0.2622 0.1321 1.0187 ( 16576 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4649 -12.4649 -12.4162 -12.4162 -8.0371 -8.0371 -2.0699 -2.0699 -2.0025 -2.0025 -1.0056 -1.0056 -0.7581 -0.7581 -0.6073 -0.6073 -0.3275 -0.3275 2.5019 2.5019 2.5228 2.5228 2.5630 2.5630 6.5558 6.5558 6.7092 6.7092 7.5850 7.5850 7.9207 7.9207 k = 0.2561 0.1421 1.0369 ( 16572 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7732 -40.7732 -12.4642 -12.4642 -12.4154 -12.4154 -8.0375 -8.0375 -2.0749 -2.0749 -2.0070 -2.0070 -1.0000 -1.0000 -0.7565 -0.7565 -0.6111 -0.6111 -0.3296 -0.3296 2.5026 2.5026 2.5283 2.5283 2.5609 2.5609 6.5509 6.5509 6.7030 6.7030 7.5800 7.5800 7.9197 7.9197 k = 0.2500 0.1521 1.0550 ( 16580 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7732 -40.7732 -12.4639 -12.4639 -12.4152 -12.4152 -8.0376 -8.0376 -2.0765 -2.0765 -2.0085 -2.0085 -0.9980 -0.9980 -0.7560 -0.7560 -0.6124 -0.6124 -0.3303 -0.3303 2.5028 2.5028 2.5304 2.5304 2.5599 2.5599 6.5493 6.5493 6.7009 6.7009 7.5784 7.5784 7.9194 7.9194 k = 0.0926-0.1521 1.0550 ( 16583 PWs) bands (ev): -42.1743 -42.1743 -42.1658 -42.1658 -42.1553 -42.1553 -42.1473 -42.1473 -40.7732 -40.7732 -12.4608 -12.4608 -12.4291 -12.4291 -8.0356 -8.0356 -2.0592 -2.0592 -1.9026 -1.9026 -1.0623 -1.0623 -0.7806 -0.7806 -0.5251 -0.5251 -0.3794 -0.3794 2.4444 2.4444 2.5261 2.5261 2.5808 2.5808 6.5775 6.5775 6.6534 6.6534 7.2828 7.2828 8.0753 8.0753 k = 0.0988-0.1623 1.0366 ( 16583 PWs) bands (ev): -42.1743 -42.1743 -42.1658 -42.1658 -42.1554 -42.1554 -42.1473 -42.1473 -40.7732 -40.7732 -12.4614 -12.4614 -12.4335 -12.4335 -8.0343 -8.0343 -2.0465 -2.0465 -1.8841 -1.8841 -1.0827 -1.0827 -0.7705 -0.7705 -0.5210 -0.5210 -0.3748 -0.3748 2.4412 2.4412 2.5204 2.5204 2.5726 2.5726 6.6060 6.6060 6.6778 6.6778 7.3141 7.3141 8.0680 8.0680 k = 0.1050-0.1725 1.0182 ( 16583 PWs) bands (ev): -42.1743 -42.1743 -42.1658 -42.1658 -42.1554 -42.1554 -42.1473 -42.1473 -40.7732 -40.7732 -12.4624 -12.4624 -12.4383 -12.4383 -8.0329 -8.0329 -2.0307 -2.0307 -1.8629 -1.8629 -1.1031 -1.1031 -0.7615 -0.7615 -0.5205 -0.5205 -0.3662 -0.3662 2.4380 2.4380 2.5141 2.5141 2.5633 2.5633 6.6355 6.6355 6.7056 6.7056 7.3486 7.3486 8.0638 8.0638 k = 0.1111-0.1826 0.9997 ( 16583 PWs) bands (ev): -42.1744 -42.1744 -42.1658 -42.1658 -42.1554 -42.1554 -42.1473 -42.1473 -40.7732 -40.7732 -12.4640 -12.4640 -12.4436 -12.4436 -8.0312 -8.0312 -2.0121 -2.0121 -1.8389 -1.8389 -1.1233 -1.1233 -0.7536 -0.7536 -0.5226 -0.5226 -0.3544 -0.3544 2.4348 2.4348 2.5075 2.5075 2.5527 2.5527 6.6655 6.6655 6.7365 6.7365 7.3864 7.3864 8.0626 8.0626 k = 0.1173-0.1928 0.9813 ( 16591 PWs) bands (ev): -42.1744 -42.1744 -42.1658 -42.1658 -42.1554 -42.1554 -42.1473 -42.1473 -40.7732 -40.7732 -12.4660 -12.4660 -12.4492 -12.4492 -8.0292 -8.0292 -1.9908 -1.9908 -1.8124 -1.8124 -1.1431 -1.1431 -0.7468 -0.7468 -0.5263 -0.5263 -0.3403 -0.3403 2.4317 2.4317 2.5004 2.5004 2.5412 2.5412 6.6955 6.6955 6.7703 6.7703 7.4272 7.4272 8.0643 8.0643 k = 0.1235-0.2030 0.9629 ( 16586 PWs) bands (ev): -42.1744 -42.1744 -42.1658 -42.1658 -42.1554 -42.1554 -42.1473 -42.1473 -40.7732 -40.7732 -12.4685 -12.4685 -12.4552 -12.4552 -8.0271 -8.0271 -1.9671 -1.9671 -1.7837 -1.7837 -1.1622 -1.1622 -0.7413 -0.7413 -0.5307 -0.5307 -0.3250 -0.3250 2.4287 2.4287 2.4930 2.4930 2.5286 2.5286 6.7249 6.7249 6.8066 6.8066 7.4708 7.4708 8.0676 8.0676 k = 0.1297-0.2131 0.9445 ( 16586 PWs) bands (ev): -42.1744 -42.1744 -42.1658 -42.1658 -42.1554 -42.1554 -42.1473 -42.1473 -40.7732 -40.7732 -12.4713 -12.4713 -12.4615 -12.4615 -8.0247 -8.0247 -1.9412 -1.9412 -1.7529 -1.7529 -1.1803 -1.1803 -0.7368 -0.7368 -0.5351 -0.5351 -0.3089 -0.3089 2.4257 2.4257 2.4853 2.4853 2.5152 2.5152 6.7530 6.7530 6.8451 6.8451 7.5164 7.5164 8.0361 8.0361 k = 0.1359-0.2233 0.9261 ( 16576 PWs) bands (ev): -42.1744 -42.1744 -42.1659 -42.1659 -42.1554 -42.1554 -42.1473 -42.1473 -40.7732 -40.7732 -12.4746 -12.4746 -12.4681 -12.4681 -8.0222 -8.0222 -1.9135 -1.9135 -1.7205 -1.7205 -1.1971 -1.1971 -0.7331 -0.7331 -0.5391 -0.5391 -0.2924 -0.2924 2.4229 2.4229 2.4775 2.4775 2.5010 2.5010 6.7792 6.7792 6.8855 6.8855 7.5629 7.5629 7.9875 7.9875 k = 0.1421-0.2335 0.9077 ( 16574 PWs) bands (ev): -42.1744 -42.1744 -42.1659 -42.1659 -42.1554 -42.1554 -42.1473 -42.1473 -40.7732 -40.7732 -12.4782 -12.4782 -12.4749 -12.4749 -8.0194 -8.0194 -1.8846 -1.8846 -1.6869 -1.6869 -1.2122 -1.2122 -0.7298 -0.7298 -0.5424 -0.5424 -0.2759 -0.2759 2.4200 2.4200 2.4695 2.4695 2.4863 2.4863 6.8025 6.8025 6.9274 6.9274 7.6072 7.6072 7.9423 7.9423 k = 0.1483-0.2436 0.8892 ( 16577 PWs) bands (ev): -42.1744 -42.1744 -42.1659 -42.1659 -42.1555 -42.1555 -42.1473 -42.1473 -40.7732 -40.7732 -12.4821 -12.4821 -12.4820 -12.4820 -8.0166 -8.0166 -1.8549 -1.8549 -1.6523 -1.6523 -1.2252 -1.2252 -0.7265 -0.7265 -0.5450 -0.5450 -0.2596 -0.2596 2.4172 2.4172 2.4613 2.4613 2.4713 2.4713 6.8224 6.8224 6.9703 6.9703 7.6425 7.6425 7.9084 7.9084 k = 0.1545-0.2538 0.8708 ( 16569 PWs) bands (ev): -42.1745 -42.1745 -42.1659 -42.1659 -42.1555 -42.1555 -42.1473 -42.1473 -40.7732 -40.7732 -12.4893 -12.4893 -12.4863 -12.4863 -8.0136 -8.0136 -1.8252 -1.8252 -1.6175 -1.6175 -1.2354 -1.2354 -0.7226 -0.7226 -0.5467 -0.5467 -0.2435 -0.2435 2.4143 2.4143 2.4517 2.4517 2.4575 2.4575 6.8378 6.8378 7.0136 7.0136 7.6563 7.6563 7.8991 7.8991 k = 0.1606-0.2640 0.8524 ( 16577 PWs) bands (ev): -42.1745 -42.1745 -42.1659 -42.1659 -42.1555 -42.1555 -42.1473 -42.1473 -40.7733 -40.7733 -12.4967 -12.4967 -12.4908 -12.4908 -8.0104 -8.0104 -1.7962 -1.7962 -1.5828 -1.5828 -1.2423 -1.2423 -0.7176 -0.7176 -0.5477 -0.5477 -0.2277 -0.2277 2.4109 2.4109 2.4376 2.4376 2.4485 2.4485 6.8479 6.8479 7.0568 7.0568 7.6407 7.6407 7.9228 7.9228 k = 0.1668-0.2741 0.8340 ( 16575 PWs) bands (ev): -42.1745 -42.1745 -42.1660 -42.1660 -42.1555 -42.1555 -42.1473 -42.1473 -40.7733 -40.7733 -12.5042 -12.5042 -12.4955 -12.4955 -8.0072 -8.0072 -1.7689 -1.7689 -1.5491 -1.5491 -1.2451 -1.2451 -0.7109 -0.7109 -0.5479 -0.5479 -0.2123 -0.2123 2.4067 2.4067 2.4220 2.4220 2.4418 2.4418 6.8522 6.8522 7.0992 7.0992 7.6042 7.6042 7.9710 7.9710 k = 0.1730-0.2843 0.8156 ( 16556 PWs) bands (ev): -42.1745 -42.1745 -42.1660 -42.1660 -42.1555 -42.1555 -42.1473 -42.1473 -40.7733 -40.7733 -12.5118 -12.5118 -12.5004 -12.5004 -8.0039 -8.0039 -1.7442 -1.7442 -1.5169 -1.5169 -1.2429 -1.2429 -0.7017 -0.7017 -0.5474 -0.5474 -0.1973 -0.1973 2.3998 2.3998 2.4078 2.4078 2.4366 2.4366 6.8498 6.8498 7.1398 7.1398 7.5582 7.5582 8.0323 8.0323 k = 0.1792-0.2945 0.7971 ( 16558 PWs) bands (ev): -42.1745 -42.1745 -42.1660 -42.1660 -42.1556 -42.1556 -42.1473 -42.1473 -40.7733 -40.7733 -12.5195 -12.5195 -12.5054 -12.5054 -8.0005 -8.0005 -1.7230 -1.7230 -1.4869 -1.4869 -1.2352 -1.2352 -0.6894 -0.6894 -0.5460 -0.5460 -0.1827 -0.1827 2.3864 2.3864 2.3990 2.3990 2.4327 2.4327 6.8405 6.8405 7.1777 7.1777 7.5086 7.5086 8.1008 8.1008 k = 0.1854-0.3046 0.7787 ( 16567 PWs) bands (ev): -42.1746 -42.1746 -42.1660 -42.1660 -42.1556 -42.1556 -42.1473 -42.1473 -40.7733 -40.7733 -12.5271 -12.5271 -12.5105 -12.5105 -7.9971 -7.9971 -1.7061 -1.7061 -1.4596 -1.4596 -1.2217 -1.2217 -0.6737 -0.6737 -0.5438 -0.5438 -0.1684 -0.1684 2.3705 2.3705 2.3919 2.3919 2.4301 2.4301 6.8240 6.8240 7.2118 7.2118 7.4578 7.4578 8.1733 8.1733 k = 0.1916-0.3148 0.7603 ( 16560 PWs) bands (ev): -42.1746 -42.1746 -42.1660 -42.1660 -42.1556 -42.1556 -42.1473 -42.1473 -40.7733 -40.7733 -12.5347 -12.5347 -12.5157 -12.5157 -7.9936 -7.9936 -1.6938 -1.6938 -1.4353 -1.4353 -1.2026 -1.2026 -0.6541 -0.6541 -0.5407 -0.5407 -0.1545 -0.1545 2.3543 2.3543 2.3844 2.3844 2.4286 2.4286 6.8006 6.8006 7.2411 7.2411 7.4073 7.4073 8.2468 8.2468 k = 0.1978-0.3250 0.7419 ( 16559 PWs) bands (ev): -42.1746 -42.1746 -42.1660 -42.1660 -42.1556 -42.1556 -42.1474 -42.1474 -40.7733 -40.7733 -12.5422 -12.5422 -12.5209 -12.5209 -7.9902 -7.9902 -1.6859 -1.6859 -1.4142 -1.4142 -1.1785 -1.1785 -0.6305 -0.6305 -0.5364 -0.5364 -0.1409 -0.1409 2.3382 2.3382 2.3766 2.3766 2.4280 2.4280 6.7707 6.7707 7.2640 7.2640 7.3576 7.3576 8.3064 8.3064 k = 0.2039-0.3351 0.7235 ( 16565 PWs) bands (ev): -42.1746 -42.1746 -42.1661 -42.1661 -42.1556 -42.1556 -42.1474 -42.1474 -40.7733 -40.7733 -12.5495 -12.5495 -12.5261 -12.5261 -7.9868 -7.9868 -1.6821 -1.6821 -1.3964 -1.3964 -1.1506 -1.1506 -0.6030 -0.6030 -0.5308 -0.5308 -0.1275 -0.1275 2.3225 2.3225 2.3687 2.3687 2.4280 2.4280 6.7348 6.7348 7.2786 7.2786 7.3104 7.3104 8.3451 8.3451 k = 0.2101-0.3453 0.7050 ( 16560 PWs) bands (ev): -42.1747 -42.1747 -42.1661 -42.1661 -42.1556 -42.1556 -42.1474 -42.1474 -40.7733 -40.7733 -12.5567 -12.5567 -12.5312 -12.5312 -7.9834 -7.9834 -1.6816 -1.6816 -1.3817 -1.3817 -1.1200 -1.1200 -0.5721 -0.5721 -0.5235 -0.5235 -0.1142 -0.1142 2.3071 2.3071 2.3607 2.3607 2.4285 2.4285 6.6938 6.6938 7.2583 7.2583 7.2914 7.2914 8.3854 8.3854 k = 0.2163-0.3555 0.6866 ( 16560 PWs) bands (ev): -42.1747 -42.1747 -42.1661 -42.1661 -42.1557 -42.1557 -42.1474 -42.1474 -40.7733 -40.7733 -12.5637 -12.5637 -12.5363 -12.5363 -7.9801 -7.9801 -1.6837 -1.6837 -1.3701 -1.3701 -1.0881 -1.0881 -0.5392 -0.5392 -0.5132 -0.5132 -0.1010 -0.1010 2.2922 2.2922 2.3528 2.3528 2.4294 2.4294 6.6485 6.6485 7.2136 7.2136 7.2898 7.2898 8.4294 8.4294 k = 0.2225-0.3656 0.6682 ( 16567 PWs) bands (ev): -42.1747 -42.1747 -42.1661 -42.1661 -42.1557 -42.1557 -42.1474 -42.1474 -40.7733 -40.7733 -12.5705 -12.5705 -12.5413 -12.5413 -7.9768 -7.9768 -1.6877 -1.6877 -1.3612 -1.3612 -1.0561 -1.0561 -0.5124 -0.5124 -0.4926 -0.4926 -0.0876 -0.0876 2.2778 2.2778 2.3450 2.3450 2.4306 2.4306 6.5997 6.5997 7.1696 7.1696 7.2805 7.2805 8.4774 8.4774 k = 0.2287-0.3758 0.6498 ( 16568 PWs) bands (ev): -42.1747 -42.1747 -42.1661 -42.1661 -42.1557 -42.1557 -42.1474 -42.1474 -40.7733 -40.7733 -12.5770 -12.5770 -12.5461 -12.5461 -7.9737 -7.9737 -1.6931 -1.6931 -1.3548 -1.3548 -1.0250 -1.0250 -0.4966 -0.4966 -0.4570 -0.4570 -0.0741 -0.0741 2.2641 2.2641 2.3375 2.3375 2.4320 2.4320 6.5485 6.5485 7.1271 7.1271 7.2631 7.2631 8.5291 8.5291 k = 0.2349-0.3860 0.6314 ( 16583 PWs) bands (ev): -42.1747 -42.1747 -42.1662 -42.1662 -42.1557 -42.1557 -42.1474 -42.1474 -40.7733 -40.7733 -12.5832 -12.5832 -12.5507 -12.5507 -7.9707 -7.9707 -1.6994 -1.6994 -1.3504 -1.3504 -0.9957 -0.9957 -0.4817 -0.4817 -0.4177 -0.4177 -0.0601 -0.0601 2.2511 2.2511 2.3303 2.3303 2.4337 2.4337 6.4956 6.4956 7.0866 7.0866 7.2381 7.2381 8.5841 8.5841 k = 0.2411-0.3961 0.6129 ( 16580 PWs) bands (ev): -42.1748 -42.1748 -42.1662 -42.1662 -42.1557 -42.1557 -42.1474 -42.1474 -40.7734 -40.7734 -12.5891 -12.5891 -12.5552 -12.5552 -7.9678 -7.9678 -1.7061 -1.7061 -1.3478 -1.3478 -0.9689 -0.9689 -0.4653 -0.4653 -0.3778 -0.3778 -0.0456 -0.0456 2.2388 2.2388 2.3234 2.3234 2.4354 2.4354 6.4419 6.4419 7.0481 7.0481 7.2067 7.2067 8.6410 8.6410 k = 0.2473-0.4063 0.5945 ( 16582 PWs) bands (ev): -42.1748 -42.1748 -42.1662 -42.1662 -42.1557 -42.1557 -42.1474 -42.1474 -40.7734 -40.7734 -12.5946 -12.5946 -12.5593 -12.5593 -7.9651 -7.9651 -1.7130 -1.7130 -1.3465 -1.3465 -0.9451 -0.9451 -0.4475 -0.4475 -0.3384 -0.3384 -0.0305 -0.0305 2.2273 2.2273 2.3169 2.3169 2.4373 2.4373 6.3883 6.3883 7.0120 7.0120 7.1703 7.1703 8.6811 8.6811 k = 0.2534-0.4165 0.5761 ( 16571 PWs) bands (ev): -42.1748 -42.1748 -42.1662 -42.1662 -42.1558 -42.1558 -42.1474 -42.1474 -40.7734 -40.7734 -12.5997 -12.5997 -12.5632 -12.5632 -7.9626 -7.9626 -1.7199 -1.7199 -1.3463 -1.3463 -0.9244 -0.9244 -0.4288 -0.4288 -0.3005 -0.3005 -0.0147 -0.0147 2.2167 2.2167 2.3108 2.3108 2.4392 2.4392 6.3357 6.3357 6.9783 6.9783 7.1303 7.1303 8.6399 8.6399 k = 0.2596-0.4266 0.5577 ( 16565 PWs) bands (ev): -42.1748 -42.1748 -42.1662 -42.1662 -42.1558 -42.1558 -42.1474 -42.1474 -40.7734 -40.7734 -12.6044 -12.6044 -12.5669 -12.5669 -7.9602 -7.9602 -1.7265 -1.7265 -1.3468 -1.3468 -0.9068 -0.9068 -0.4096 -0.4096 -0.2648 -0.2648 0.0018 0.0018 2.2069 2.2069 2.3051 2.3051 2.4410 2.4410 6.2848 6.2848 6.9473 6.9473 7.0884 7.0884 8.5833 8.5833 k = 0.2658-0.4368 0.5393 ( 16565 PWs) bands (ev): -42.1748 -42.1748 -42.1662 -42.1662 -42.1558 -42.1558 -42.1474 -42.1474 -40.7734 -40.7734 -12.6087 -12.6087 -12.5702 -12.5702 -7.9581 -7.9581 -1.7327 -1.7327 -1.3478 -1.3478 -0.8922 -0.8922 -0.3906 -0.3906 -0.2318 -0.2318 0.0189 0.0189 2.1981 2.1981 2.3000 2.3000 2.4428 2.4428 6.2364 6.2364 6.9191 6.9191 7.0461 7.0461 8.5285 8.5285 k = 0.2720-0.4470 0.5209 ( 16570 PWs) bands (ev): -42.1749 -42.1749 -42.1662 -42.1662 -42.1558 -42.1558 -42.1474 -42.1474 -40.7734 -40.7734 -12.6125 -12.6125 -12.5731 -12.5731 -7.9561 -7.9561 -1.7384 -1.7384 -1.3492 -1.3492 -0.8803 -0.8803 -0.3726 -0.3726 -0.2020 -0.2020 0.0361 0.0361 2.1902 2.1902 2.2954 2.2954 2.4446 2.4446 6.1915 6.1915 6.8939 6.8939 7.0051 7.0051 8.4786 8.4786 k = 0.2782-0.4571 0.5024 ( 16572 PWs) bands (ev): -42.1749 -42.1749 -42.1662 -42.1662 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6158 -12.6158 -12.5757 -12.5757 -7.9545 -7.9545 -1.7435 -1.7435 -1.3507 -1.3507 -0.8707 -0.8707 -0.3561 -0.3561 -0.1758 -0.1758 0.0530 0.0530 2.1833 2.1833 2.2914 2.2914 2.4461 2.4461 6.1508 6.1508 6.8718 6.8718 6.9665 6.9665 8.4346 8.4346 k = 0.2844-0.4673 0.4840 ( 16584 PWs) bands (ev): -42.1749 -42.1749 -42.1662 -42.1662 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6187 -12.6187 -12.5779 -12.5779 -7.9530 -7.9530 -1.7479 -1.7479 -1.3521 -1.3521 -0.8632 -0.8632 -0.3417 -0.3417 -0.1533 -0.1533 0.0689 0.0689 2.1775 2.1775 2.2879 2.2879 2.4476 2.4476 6.1150 6.1150 6.8528 6.8528 6.9318 6.9318 8.3972 8.3972 k = 0.2906-0.4775 0.4656 ( 16590 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6210 -12.6210 -12.5798 -12.5798 -7.9518 -7.9518 -1.7516 -1.7516 -1.3535 -1.3535 -0.8574 -0.8574 -0.3296 -0.3296 -0.1346 -0.1346 0.0831 0.0831 2.1726 2.1726 2.2850 2.2850 2.4488 2.4488 6.0847 6.0847 6.8371 6.8371 6.9019 6.9019 8.3664 8.3664 k = 0.2968-0.4876 0.4472 ( 16582 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6229 -12.6229 -12.5812 -12.5812 -7.9509 -7.9509 -1.7545 -1.7545 -1.3546 -1.3546 -0.8532 -0.8532 -0.3200 -0.3200 -0.1200 -0.1200 0.0950 0.0950 2.1689 2.1689 2.2828 2.2828 2.4497 2.4497 6.0605 6.0605 6.8249 6.8249 6.8777 6.8777 8.3424 8.3424 k = 0.3029-0.4978 0.4288 ( 16581 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6242 -12.6242 -12.5823 -12.5823 -7.9502 -7.9502 -1.7566 -1.7566 -1.3555 -1.3555 -0.8503 -0.8503 -0.3132 -0.3132 -0.1094 -0.1094 0.1040 0.1040 2.1662 2.1662 2.2811 2.2811 2.4505 2.4505 6.0429 6.0429 6.8160 6.8160 6.8600 6.8600 8.3253 8.3253 k = 0.3091-0.5080 0.4103 ( 16590 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6250 -12.6250 -12.5829 -12.5829 -7.9498 -7.9498 -1.7578 -1.7578 -1.3560 -1.3560 -0.8486 -0.8486 -0.3091 -0.3091 -0.1030 -0.1030 0.1095 0.1095 2.1645 2.1645 2.2802 2.2802 2.4509 2.4509 6.0322 6.0322 6.8107 6.8107 6.8492 6.8492 8.3150 8.3150 k = 0.3153-0.5181 0.3919 ( 16586 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6253 -12.6253 -12.5831 -12.5831 -7.9496 -7.9496 -1.7582 -1.7582 -1.3562 -1.3562 -0.8481 -0.8481 -0.3077 -0.3077 -0.1009 -0.1009 0.1114 0.1114 2.1640 2.1640 2.2798 2.2798 2.4510 2.4510 6.0286 6.0286 6.8089 6.8089 6.8455 6.8455 8.3116 8.3116 k = 0.6847 0.0008 0.2296 ( 16586 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1558 -42.1558 -42.1475 -42.1475 -40.7734 -40.7734 -12.6253 -12.6253 -12.5831 -12.5831 -7.9496 -7.9496 -1.7582 -1.7582 -1.3562 -1.3562 -0.8481 -0.8481 -0.3077 -0.3077 -0.1009 -0.1009 0.1114 0.1114 2.1640 2.1640 2.2798 2.2798 2.4510 2.4510 6.0286 6.0286 6.8089 6.8089 6.8455 6.8455 8.3116 8.3116 k = 0.6755 0.0160 0.2181 ( 16596 PWs) bands (ev): -42.1749 -42.1749 -42.1663 -42.1663 -42.1558 -42.1558 -42.1474 -42.1474 -40.7734 -40.7734 -12.6315 -12.6315 -12.5769 -12.5769 -7.9499 -7.9499 -1.7589 -1.7589 -1.3342 -1.3342 -0.8633 -0.8633 -0.3118 -0.3118 -0.1080 -0.1080 0.1228 0.1228 2.1596 2.1596 2.2791 2.2791 2.4552 2.4552 6.0000 6.0000 6.7894 6.7894 6.8046 6.8046 8.2928 8.2928 k = 0.6662 0.0311 0.2066 ( 16604 PWs) bands (ev): -42.1749 -42.1749 -42.1664 -42.1664 -42.1558 -42.1558 -42.1473 -42.1473 -40.7734 -40.7734 -12.6376 -12.6376 -12.5708 -12.5708 -7.9501 -7.9501 -1.7594 -1.7594 -1.3120 -1.3120 -0.8774 -0.8774 -0.3164 -0.3164 -0.1152 -0.1152 0.1339 0.1339 2.1549 2.1549 2.2772 2.2772 2.4596 2.4596 5.9695 5.9695 6.7388 6.7388 6.7988 6.7988 8.2733 8.2733 k = 0.6570 0.0463 0.1951 ( 16600 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1558 -42.1558 -42.1473 -42.1473 -40.7734 -40.7734 -12.6435 -12.6435 -12.5649 -12.5649 -7.9504 -7.9504 -1.7596 -1.7596 -1.2901 -1.2901 -0.8902 -0.8902 -0.3212 -0.3212 -0.1227 -0.1227 0.1447 0.1447 2.1499 2.1499 2.2741 2.2741 2.4639 2.4639 5.9377 5.9377 6.6874 6.6874 6.7980 6.7980 8.2535 8.2535 k = 0.6478 0.0615 0.1836 ( 16604 PWs) bands (ev): -42.1750 -42.1750 -42.1665 -42.1665 -42.1557 -42.1557 -42.1472 -42.1472 -40.7734 -40.7734 -12.6491 -12.6491 -12.5592 -12.5592 -7.9506 -7.9506 -1.7597 -1.7597 -1.2686 -1.2686 -0.9014 -0.9014 -0.3262 -0.3262 -0.1304 -0.1304 0.1551 0.1551 2.1446 2.1446 2.2699 2.2699 2.4683 2.4683 5.9051 5.9051 6.6371 6.6371 6.8009 6.8009 8.2339 8.2339 k = 0.6385 0.0766 0.1722 ( 16592 PWs) bands (ev): -42.1750 -42.1750 -42.1666 -42.1666 -42.1557 -42.1557 -42.1472 -42.1472 -40.7734 -40.7734 -12.6545 -12.6545 -12.5538 -12.5538 -7.9508 -7.9508 -1.7598 -1.7598 -1.2478 -1.2478 -0.9109 -0.9109 -0.3310 -0.3310 -0.1386 -0.1386 0.1651 0.1651 2.1390 2.1390 2.2647 2.2647 2.4726 2.4726 5.8722 5.8722 6.5884 6.5884 6.8071 6.8071 8.2149 8.2149 k = 0.6293 0.0918 0.1607 ( 16592 PWs) bands (ev): -42.1751 -42.1751 -42.1667 -42.1667 -42.1556 -42.1556 -42.1471 -42.1471 -40.7734 -40.7734 -12.6597 -12.6597 -12.5486 -12.5486 -7.9510 -7.9510 -1.7597 -1.7597 -1.2280 -1.2280 -0.9185 -0.9185 -0.3356 -0.3356 -0.1472 -0.1472 0.1747 0.1747 2.1333 2.1333 2.2587 2.2587 2.4769 2.4769 5.8394 5.8394 6.5414 6.5414 6.8165 6.8165 8.1968 8.1968 k = 0.6200 0.1070 0.1492 ( 16588 PWs) bands (ev): -42.1751 -42.1751 -42.1667 -42.1667 -42.1556 -42.1556 -42.1470 -42.1470 -40.7734 -40.7734 -12.6645 -12.6645 -12.5437 -12.5437 -7.9512 -7.9512 -1.7596 -1.7596 -1.2096 -1.2096 -0.9241 -0.9241 -0.3398 -0.3398 -0.1562 -0.1562 0.1838 0.1838 2.1274 2.1274 2.2521 2.2521 2.4811 2.4811 5.8071 5.8071 6.4967 6.4967 6.8288 6.8288 8.1800 8.1800 k = 0.6108 0.1222 0.1377 ( 16594 PWs) bands (ev): -42.1751 -42.1751 -42.1668 -42.1668 -42.1556 -42.1556 -42.1470 -42.1470 -40.7734 -40.7734 -12.6691 -12.6691 -12.5391 -12.5391 -7.9514 -7.9514 -1.7596 -1.7596 -1.1928 -1.1928 -0.9275 -0.9275 -0.3434 -0.3434 -0.1657 -0.1657 0.1923 0.1923 2.1214 2.1214 2.2449 2.2449 2.4851 2.4851 5.7757 5.7757 6.4543 6.4543 6.8435 6.8435 8.1646 8.1646 k = 0.6016 0.1373 0.1263 ( 16588 PWs) bands (ev): -42.1752 -42.1752 -42.1669 -42.1669 -42.1555 -42.1555 -42.1469 -42.1469 -40.7734 -40.7734 -12.6733 -12.6733 -12.5348 -12.5348 -7.9515 -7.9515 -1.7595 -1.7595 -1.1779 -1.1779 -0.9288 -0.9288 -0.3464 -0.3464 -0.1756 -0.1756 0.2004 0.2004 2.1155 2.1155 2.2374 2.2374 2.4889 2.4889 5.7457 5.7457 6.4146 6.4146 6.8603 6.8603 8.1510 8.1510 k = 0.5923 0.1525 0.1148 ( 16582 PWs) bands (ev): -42.1752 -42.1752 -42.1669 -42.1669 -42.1555 -42.1555 -42.1468 -42.1468 -40.7734 -40.7734 -12.6773 -12.6773 -12.5308 -12.5308 -7.9517 -7.9517 -1.7595 -1.7595 -1.1651 -1.1651 -0.9279 -0.9279 -0.3486 -0.3486 -0.1858 -0.1858 0.2078 0.2078 2.1096 2.1096 2.2297 2.2297 2.4926 2.4926 5.7172 5.7172 6.3777 6.3777 6.8786 6.8786 8.1394 8.1394 k = 0.5831 0.1677 0.1033 ( 16582 PWs) bands (ev): -42.1752 -42.1752 -42.1670 -42.1670 -42.1555 -42.1555 -42.1468 -42.1468 -40.7734 -40.7734 -12.6809 -12.6809 -12.5271 -12.5271 -7.9518 -7.9518 -1.7595 -1.7595 -1.1544 -1.1544 -0.9250 -0.9250 -0.3499 -0.3499 -0.1965 -0.1965 0.2147 0.2147 2.1039 2.1039 2.2221 2.2221 2.4959 2.4959 5.6906 5.6906 6.3438 6.3438 6.8979 6.8979 8.1298 8.1298 k = 0.5739 0.1829 0.0918 ( 16574 PWs) bands (ev): -42.1753 -42.1753 -42.1670 -42.1670 -42.1554 -42.1554 -42.1467 -42.1467 -40.7734 -40.7734 -12.6841 -12.6841 -12.5238 -12.5238 -7.9519 -7.9519 -1.7595 -1.7595 -1.1458 -1.1458 -0.9206 -0.9206 -0.3503 -0.3503 -0.2073 -0.2073 0.2209 0.2209 2.0985 2.0985 2.2147 2.2147 2.4991 2.4991 5.6662 5.6662 6.3131 6.3131 6.9176 6.9176 8.1225 8.1225 k = 0.5646 0.1980 0.0803 ( 16570 PWs) bands (ev): -42.1753 -42.1753 -42.1671 -42.1671 -42.1554 -42.1554 -42.1467 -42.1467 -40.7734 -40.7734 -12.6870 -12.6870 -12.5209 -12.5209 -7.9520 -7.9520 -1.7596 -1.7596 -1.1390 -1.1390 -0.9150 -0.9150 -0.3497 -0.3497 -0.2184 -0.2184 0.2265 0.2265 2.0935 2.0935 2.2078 2.2078 2.5019 2.5019 5.6442 5.6442 6.2858 6.2858 6.9371 6.9371 8.1175 8.1175 k = 0.5554 0.2132 0.0689 ( 16578 PWs) bands (ev): -42.1753 -42.1753 -42.1671 -42.1671 -42.1554 -42.1554 -42.1466 -42.1466 -40.7734 -40.7734 -12.6895 -12.6895 -12.5183 -12.5183 -7.9521 -7.9521 -1.7597 -1.7597 -1.1339 -1.1339 -0.9089 -0.9089 -0.3481 -0.3481 -0.2294 -0.2294 0.2313 0.2313 2.0889 2.0889 2.2014 2.2014 2.5043 2.5043 5.6247 5.6247 6.2618 6.2618 6.9556 6.9556 8.1147 8.1147 k = 0.5462 0.2284 0.0574 ( 16566 PWs) bands (ev): -42.1753 -42.1753 -42.1671 -42.1671 -42.1553 -42.1553 -42.1466 -42.1466 -40.7734 -40.7734 -12.6917 -12.6917 -12.5161 -12.5161 -7.9522 -7.9522 -1.7599 -1.7599 -1.1300 -1.1300 -0.9026 -0.9026 -0.3455 -0.3455 -0.2401 -0.2401 0.2355 0.2355 2.0849 2.0849 2.1957 2.1957 2.5065 2.5065 5.6080 5.6080 6.2414 6.2414 6.9727 6.9727 8.1139 8.1139 k = 0.5369 0.2436 0.0459 ( 16568 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1466 -42.1466 -40.7734 -40.7734 -12.6934 -12.6934 -12.5143 -12.5143 -7.9522 -7.9522 -1.7600 -1.7600 -1.1273 -1.1273 -0.8968 -0.8968 -0.3421 -0.3421 -0.2504 -0.2504 0.2389 0.2389 2.0814 2.0814 2.1909 2.1909 2.5083 2.5083 5.5941 5.5941 6.2246 6.2246 6.9876 6.9876 8.1148 8.1148 k = 0.5277 0.2587 0.0344 ( 16550 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1466 -42.1466 -40.7734 -40.7734 -12.6948 -12.6948 -12.5129 -12.5129 -7.9523 -7.9523 -1.7601 -1.7601 -1.1253 -1.1253 -0.8919 -0.8919 -0.3382 -0.3382 -0.2599 -0.2599 0.2416 0.2416 2.0787 2.0787 2.1870 2.1870 2.5096 2.5096 5.5832 5.5832 6.2115 6.2115 6.9998 6.9998 8.1167 8.1167 k = 0.5185 0.2739 0.0230 ( 16552 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1465 -42.1465 -40.7734 -40.7734 -12.6958 -12.6958 -12.5119 -12.5119 -7.9523 -7.9523 -1.7602 -1.7602 -1.1241 -1.1241 -0.8881 -0.8881 -0.3342 -0.3342 -0.2678 -0.2678 0.2435 0.2435 2.0767 2.0767 2.1842 2.1842 2.5107 2.5107 5.5754 5.5754 6.2021 6.2021 7.0089 7.0089 8.1189 8.1189 k = 0.5092 0.2891 0.0115 ( 16556 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1465 -42.1465 -40.7734 -40.7734 -12.6964 -12.6964 -12.5113 -12.5113 -7.9523 -7.9523 -1.7603 -1.7603 -1.1233 -1.1233 -0.8857 -0.8857 -0.3311 -0.3311 -0.2733 -0.2733 0.2447 0.2447 2.0755 2.0755 2.1824 2.1824 2.5113 2.5113 5.5706 5.5706 6.1965 6.1965 7.0146 7.0146 8.1207 8.1207 k = 0.5000 0.3043 0.0000 ( 16546 PWs) bands (ev): -42.1754 -42.1754 -42.1672 -42.1672 -42.1553 -42.1553 -42.1465 -42.1465 -40.7734 -40.7734 -12.6966 -12.6966 -12.5111 -12.5111 -7.9524 -7.9524 -1.7603 -1.7603 -1.1231 -1.1231 -0.8849 -0.8849 -0.3299 -0.3299 -0.2754 -0.2754 0.2451 0.2451 2.0751 2.0751 2.1819 2.1819 2.5115 2.5115 5.5691 5.5691 6.1946 6.1946 7.0165 7.0165 8.1214 8.1214 Writing output data file Li5Br2N.save init_run : 0.48s CPU 0.85s WALL ( 1 calls) electrons : 522.55s CPU 527.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.10s WALL ( 1 calls) potinit : 0.06s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 522.54s CPU 527.77s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.21s WALL ( 351 calls) cegterg : 448.54s CPU 450.83s WALL ( 522 calls) Called by sum_band: Called by *egterg: h_psi : 429.89s CPU 432.13s WALL ( 7823 calls) s_psi : 6.14s CPU 6.15s WALL ( 7823 calls) g_psi : 0.67s CPU 0.73s WALL ( 6950 calls) cdiaghg : 37.63s CPU 38.27s WALL ( 7301 calls) cegterg:over : 13.94s CPU 14.00s WALL ( 6950 calls) cegterg:upda : 14.42s CPU 14.32s WALL ( 6950 calls) cegterg:last : 7.13s CPU 7.12s WALL ( 1224 calls) cdiaghg:chol : 2.26s CPU 2.29s WALL ( 7301 calls) cdiaghg:inve : 1.32s CPU 1.17s WALL ( 7301 calls) cdiaghg:para : 2.06s CPU 2.19s WALL ( 14602 calls) Called by h_psi: h_psi:vloc : 413.69s CPU 415.77s WALL ( 7823 calls) h_psi:vnl : 15.35s CPU 15.49s WALL ( 7823 calls) add_vuspsi : 6.62s CPU 6.54s WALL ( 7823 calls) General routines calbec : 8.67s CPU 8.92s WALL ( 7823 calls) fft : 0.04s CPU 0.04s WALL ( 15 calls) fftw : 392.40s CPU 394.42s WALL ( 677140 calls) davcio : 0.36s CPU 0.70s WALL ( 702 calls) Parallel routines fft_scatter : 94.16s CPU 94.23s WALL ( 677155 calls) PWSCF : 9m18.60s CPU 10m 5.67s WALL This run was terminated on: 16: 7:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=