Program PWSCF v.5.1.1 starts on 11Oct2015 at 14: 3:54 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./KNO3.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 18 5 907 397 64 Max 32 19 6 911 410 68 Sum 1521 869 265 43631 19277 3121 bravais-lattice index = 14 lattice parameter (alat) = 7.7170 a.u. unit-cell volume = 442.9059 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.717026 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.163186 celldm(5)= 0.163186 celldm(6)= 0.163186 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.163186 0.986595 0.000000 ) a(3) = ( 0.163186 0.138412 0.976838 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.165403 -0.143619 ) b(2) = ( 0.000000 1.013587 -0.143619 ) b(3) = ( 0.000000 0.000000 1.023711 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/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 O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0125000 -0.0020675 -0.0017952), wk = 0.0031646 k( 3) = ( 0.0250000 -0.0041351 -0.0035905), wk = 0.0031646 k( 4) = ( 0.0375000 -0.0062026 -0.0053857), wk = 0.0031646 k( 5) = ( 0.0500000 -0.0082702 -0.0071809), wk = 0.0031646 k( 6) = ( 0.0625000 -0.0103377 -0.0089762), wk = 0.0031646 k( 7) = ( 0.0750000 -0.0124052 -0.0107714), wk = 0.0031646 k( 8) = ( 0.0875000 -0.0144728 -0.0125666), wk = 0.0031646 k( 9) = ( 0.1000000 -0.0165403 -0.0143619), wk = 0.0031646 k( 10) = ( 0.1125000 -0.0186078 -0.0161571), wk = 0.0031646 k( 11) = ( 0.1250000 -0.0206754 -0.0179523), wk = 0.0031646 k( 12) = ( 0.1375000 -0.0227429 -0.0197476), wk = 0.0031646 k( 13) = ( 0.1500000 -0.0248105 -0.0215428), wk = 0.0031646 k( 14) = ( 0.1625000 -0.0268780 -0.0233380), wk = 0.0031646 k( 15) = ( 0.1750000 -0.0289455 -0.0251333), wk = 0.0031646 k( 16) = ( 0.1875000 -0.0310131 -0.0269285), wk = 0.0031646 k( 17) = ( 0.2000000 -0.0330806 -0.0287237), wk = 0.0031646 k( 18) = ( 0.2125000 -0.0351482 -0.0305190), wk = 0.0031646 k( 19) = ( 0.2250000 -0.0372157 -0.0323142), wk = 0.0031646 k( 20) = ( 0.2375000 -0.0392832 -0.0341094), wk = 0.0031646 k( 21) = ( 0.2500000 -0.0413508 -0.0359047), wk = 0.0031646 k( 22) = ( 0.2625000 -0.0434183 -0.0376999), wk = 0.0031646 k( 23) = ( 0.2750000 -0.0454859 -0.0394951), wk = 0.0031646 k( 24) = ( 0.2875000 -0.0475534 -0.0412904), wk = 0.0031646 k( 25) = ( 0.3000000 -0.0496209 -0.0430856), wk = 0.0031646 k( 26) = ( 0.3125000 -0.0516885 -0.0448808), wk = 0.0031646 k( 27) = ( 0.3250000 -0.0537560 -0.0466761), wk = 0.0031646 k( 28) = ( 0.3375000 -0.0558235 -0.0484713), wk = 0.0031646 k( 29) = ( 0.3500000 -0.0578911 -0.0502665), wk = 0.0031646 k( 30) = ( 0.3625000 -0.0599586 -0.0520618), wk = 0.0031646 k( 31) = ( 0.3750000 -0.0620262 -0.0538570), wk = 0.0031646 k( 32) = ( 0.3875000 -0.0640937 -0.0556522), wk = 0.0031646 k( 33) = ( 0.4000000 -0.0661612 -0.0574475), wk = 0.0031646 k( 34) = ( 0.4125000 -0.0682288 -0.0592427), wk = 0.0031646 k( 35) = ( 0.4250000 -0.0702963 -0.0610380), wk = 0.0031646 k( 36) = ( 0.4375000 -0.0723639 -0.0628332), wk = 0.0031646 k( 37) = ( 0.4500000 -0.0744314 -0.0646284), wk = 0.0031646 k( 38) = ( 0.4625000 -0.0764989 -0.0664237), wk = 0.0031646 k( 39) = ( 0.4750000 -0.0785665 -0.0682189), wk = 0.0031646 k( 40) = ( 0.4875000 -0.0806340 -0.0700141), wk = 0.0031646 k( 41) = ( 0.5000000 -0.0827016 -0.0718094), wk = 0.0031646 k( 42) = ( 0.5000000 -0.0827016 -0.0718094), wk = 0.0031646 k( 43) = ( 0.5000000 -0.0742107 -0.0815882), wk = 0.0031646 k( 44) = ( 0.5000000 -0.0657198 -0.0913670), wk = 0.0031646 k( 45) = ( 0.5000000 -0.0572289 -0.1011458), wk = 0.0031646 k( 46) = ( 0.5000000 -0.0487380 -0.1109246), wk = 0.0031646 k( 47) = ( 0.5000000 -0.0402471 -0.1207034), wk = 0.0031646 k( 48) = ( 0.5000000 -0.0317562 -0.1304822), wk = 0.0031646 k( 49) = ( 0.5000000 -0.0232653 -0.1402610), wk = 0.0031646 k( 50) = ( 0.5000000 -0.0147744 -0.1500398), wk = 0.0031646 k( 51) = ( 0.5000000 -0.0062836 -0.1598186), wk = 0.0031646 k( 52) = ( 0.5000000 0.0022073 -0.1695974), wk = 0.0031646 k( 53) = ( 0.5000000 0.0106982 -0.1793762), wk = 0.0031646 k( 54) = ( 0.5000000 0.0191891 -0.1891550), wk = 0.0031646 k( 55) = ( 0.5000000 0.0276800 -0.1989338), wk = 0.0031646 k( 56) = ( 0.5000000 0.0361709 -0.2087126), wk = 0.0031646 k( 57) = ( 0.5000000 0.0446618 -0.2184914), wk = 0.0031646 k( 58) = ( 0.5000000 0.0531527 -0.2282702), wk = 0.0031646 k( 59) = ( 0.5000000 0.0616435 -0.2380490), wk = 0.0031646 k( 60) = ( 0.5000000 0.0701344 -0.2478278), wk = 0.0031646 k( 61) = ( 0.5000000 0.0786253 -0.2576067), wk = 0.0031646 k( 62) = ( 0.5000000 0.0871162 -0.2673855), wk = 0.0031646 k( 63) = ( 0.5000000 0.0956071 -0.2771643), wk = 0.0031646 k( 64) = ( 0.5000000 0.1040980 -0.2869431), wk = 0.0031646 k( 65) = ( 0.5000000 0.1125889 -0.2967219), wk = 0.0031646 k( 66) = ( 0.5000000 0.1210798 -0.3065007), wk = 0.0031646 k( 67) = ( 0.5000000 0.1295707 -0.3162795), wk = 0.0031646 k( 68) = ( 0.5000000 0.1380615 -0.3260583), wk = 0.0031646 k( 69) = ( 0.5000000 0.1465524 -0.3358371), wk = 0.0031646 k( 70) = ( 0.5000000 0.1550433 -0.3456159), wk = 0.0031646 k( 71) = ( 0.5000000 0.1635342 -0.3553947), wk = 0.0031646 k( 72) = ( 0.5000000 0.1720251 -0.3651735), wk = 0.0031646 k( 73) = ( 0.5000000 0.1805160 -0.3749523), wk = 0.0031646 k( 74) = ( 0.5000000 0.1890069 -0.3847311), wk = 0.0031646 k( 75) = ( 0.5000000 0.1974978 -0.3945099), wk = 0.0031646 k( 76) = ( 0.5000000 0.2059887 -0.4042887), wk = 0.0031646 k( 77) = ( 0.5000000 0.2144795 -0.4140675), wk = 0.0031646 k( 78) = ( 0.5000000 0.2229704 -0.4238463), wk = 0.0031646 k( 79) = ( 0.5000000 0.2314613 -0.4336251), wk = 0.0031646 k( 80) = ( 0.5000000 0.2399522 -0.4434039), wk = 0.0031646 k( 81) = ( 0.5000000 0.2484431 -0.4531827), wk = 0.0031646 k( 82) = ( 0.5000000 0.2569340 -0.4629615), wk = 0.0031646 k( 83) = ( 0.5000000 0.2654249 -0.4727404), wk = 0.0031646 k( 84) = ( 0.5000000 0.2739158 -0.4825192), wk = 0.0031646 k( 85) = ( 0.5000000 0.2824066 -0.4922980), wk = 0.0031646 k( 86) = ( 0.5000000 0.2908975 -0.5020768), wk = 0.0031646 k( 87) = ( 0.5000000 0.2993884 -0.5118556), wk = 0.0031646 k( 88) = ( 0.6230318 0.4037420 0.2246182), wk = 0.0031646 k( 89) = ( 0.6148297 0.4050987 0.2341927), wk = 0.0031646 k( 90) = ( 0.6066276 0.4064553 0.2437673), wk = 0.0031646 k( 91) = ( 0.5984255 0.4078120 0.2533419), wk = 0.0031646 k( 92) = ( 0.5902233 0.4091686 0.2629165), wk = 0.0031646 k( 93) = ( 0.5820212 0.4105253 0.2724911), wk = 0.0031646 k( 94) = ( 0.5738191 0.4118819 0.2820656), wk = 0.0031646 k( 95) = ( 0.5656170 0.4132386 0.2916402), wk = 0.0031646 k( 96) = ( 0.5574149 0.4145952 0.3012148), wk = 0.0031646 k( 97) = ( 0.5492127 0.4159519 0.3107894), wk = 0.0031646 k( 98) = ( 0.5410106 0.4173086 0.3203640), wk = 0.0031646 k( 99) = ( 0.5328085 0.4186652 0.3299385), wk = 0.0031646 k( 100) = ( 0.5246064 0.4200219 0.3395131), wk = 0.0031646 k( 101) = ( 0.5164042 0.4213785 0.3490877), wk = 0.0031646 k( 102) = ( 0.5082021 0.4227352 0.3586623), wk = 0.0031646 k( 103) = ( 0.5000000 0.4240918 0.3682369), wk = 0.0031646 k( 104) = ( 0.5000000 0.4240918 0.3682369), wk = 0.0031646 k( 105) = ( 0.4913793 0.4167799 0.3618880), wk = 0.0031646 k( 106) = ( 0.4827586 0.4094680 0.3555390), wk = 0.0031646 k( 107) = ( 0.4741379 0.4021561 0.3491901), wk = 0.0031646 k( 108) = ( 0.4655172 0.3948441 0.3428412), wk = 0.0031646 k( 109) = ( 0.4568966 0.3875322 0.3364923), wk = 0.0031646 k( 110) = ( 0.4482759 0.3802203 0.3301434), wk = 0.0031646 k( 111) = ( 0.4396552 0.3729083 0.3237945), wk = 0.0031646 k( 112) = ( 0.4310345 0.3655964 0.3174456), wk = 0.0031646 k( 113) = ( 0.4224138 0.3582845 0.3110967), wk = 0.0031646 k( 114) = ( 0.4137931 0.3509726 0.3047478), wk = 0.0031646 k( 115) = ( 0.4051724 0.3436606 0.2983988), wk = 0.0031646 k( 116) = ( 0.3965517 0.3363487 0.2920499), wk = 0.0031646 k( 117) = ( 0.3879310 0.3290368 0.2857010), wk = 0.0031646 k( 118) = ( 0.3793103 0.3217248 0.2793521), wk = 0.0031646 k( 119) = ( 0.3706897 0.3144129 0.2730032), wk = 0.0031646 k( 120) = ( 0.3620690 0.3071010 0.2666543), wk = 0.0031646 k( 121) = ( 0.3534483 0.2997891 0.2603054), wk = 0.0031646 k( 122) = ( 0.3448276 0.2924771 0.2539565), wk = 0.0031646 k( 123) = ( 0.3362069 0.2851652 0.2476076), wk = 0.0031646 k( 124) = ( 0.3275862 0.2778533 0.2412586), wk = 0.0031646 k( 125) = ( 0.3189655 0.2705414 0.2349097), wk = 0.0031646 k( 126) = ( 0.3103448 0.2632294 0.2285608), wk = 0.0031646 k( 127) = ( 0.3017241 0.2559175 0.2222119), wk = 0.0031646 k( 128) = ( 0.2931034 0.2486056 0.2158630), wk = 0.0031646 k( 129) = ( 0.2844828 0.2412936 0.2095141), wk = 0.0031646 k( 130) = ( 0.2758621 0.2339817 0.2031652), wk = 0.0031646 k( 131) = ( 0.2672414 0.2266698 0.1968163), wk = 0.0031646 k( 132) = ( 0.2586207 0.2193578 0.1904673), wk = 0.0031646 k( 133) = ( 0.2500000 0.2120459 0.1841184), wk = 0.0031646 k( 134) = ( 0.2413793 0.2047340 0.1777695), wk = 0.0031646 k( 135) = ( 0.2327586 0.1974221 0.1714206), wk = 0.0031646 k( 136) = ( 0.2241379 0.1901101 0.1650717), wk = 0.0031646 k( 137) = ( 0.2155172 0.1827982 0.1587228), wk = 0.0031646 k( 138) = ( 0.2068966 0.1754863 0.1523739), wk = 0.0031646 k( 139) = ( 0.1982759 0.1681743 0.1460250), wk = 0.0031646 k( 140) = ( 0.1896552 0.1608624 0.1396761), wk = 0.0031646 k( 141) = ( 0.1810345 0.1535505 0.1333271), wk = 0.0031646 k( 142) = ( 0.1724138 0.1462386 0.1269782), wk = 0.0031646 k( 143) = ( 0.1637931 0.1389266 0.1206293), wk = 0.0031646 k( 144) = ( 0.1551724 0.1316147 0.1142804), wk = 0.0031646 k( 145) = ( 0.1465517 0.1243028 0.1079315), wk = 0.0031646 k( 146) = ( 0.1379310 0.1169908 0.1015826), wk = 0.0031646 k( 147) = ( 0.1293103 0.1096789 0.0952337), wk = 0.0031646 k( 148) = ( 0.1206897 0.1023670 0.0888848), wk = 0.0031646 k( 149) = ( 0.1120690 0.0950551 0.0825359), wk = 0.0031646 k( 150) = ( 0.1034483 0.0877431 0.0761869), wk = 0.0031646 k( 151) = ( 0.0948276 0.0804312 0.0698380), wk = 0.0031646 k( 152) = ( 0.0862069 0.0731193 0.0634891), wk = 0.0031646 k( 153) = ( 0.0775862 0.0658074 0.0571402), wk = 0.0031646 k( 154) = ( 0.0689655 0.0584954 0.0507913), wk = 0.0031646 k( 155) = ( 0.0603448 0.0511835 0.0444424), wk = 0.0031646 k( 156) = ( 0.0517241 0.0438716 0.0380935), wk = 0.0031646 k( 157) = ( 0.0431035 0.0365596 0.0317446), wk = 0.0031646 k( 158) = ( 0.0344828 0.0292477 0.0253956), wk = 0.0031646 k( 159) = ( 0.0258621 0.0219358 0.0190467), wk = 0.0031646 k( 160) = ( 0.0172414 0.0146239 0.0126978), wk = 0.0031646 k( 161) = ( 0.0086207 0.0073119 0.0063489), wk = 0.0031646 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 164) = ( 0.0082733 -0.0013684 -0.0096576), wk = 0.0031646 k( 165) = ( 0.0165466 -0.0027369 -0.0193153), wk = 0.0031646 k( 166) = ( 0.0248199 -0.0041053 -0.0289730), wk = 0.0031646 k( 167) = ( 0.0330931 -0.0054737 -0.0386306), wk = 0.0031646 k( 168) = ( 0.0413664 -0.0068421 -0.0482883), wk = 0.0031646 k( 169) = ( 0.0496397 -0.0082106 -0.0579459), wk = 0.0031646 k( 170) = ( 0.0579130 -0.0095790 -0.0676036), wk = 0.0031646 k( 171) = ( 0.0661863 -0.0109474 -0.0772612), wk = 0.0031646 k( 172) = ( 0.0744596 -0.0123158 -0.0869189), wk = 0.0031646 k( 173) = ( 0.0827328 -0.0136843 -0.0965765), wk = 0.0031646 k( 174) = ( 0.0910061 -0.0150527 -0.1062342), wk = 0.0031646 k( 175) = ( 0.0992794 -0.0164211 -0.1158918), wk = 0.0031646 k( 176) = ( 0.1075527 -0.0177896 -0.1255495), wk = 0.0031646 k( 177) = ( 0.1158260 -0.0191580 -0.1352071), wk = 0.0031646 k( 178) = ( 0.1240993 -0.0205264 -0.1448648), wk = 0.0031646 k( 179) = ( 0.1323726 -0.0218948 -0.1545224), wk = 0.0031646 k( 180) = ( 0.1406458 -0.0232633 -0.1641801), wk = 0.0031646 k( 181) = ( 0.1489191 -0.0246317 -0.1738377), wk = 0.0031646 k( 182) = ( 0.1571924 -0.0260001 -0.1834954), wk = 0.0031646 k( 183) = ( 0.1654657 -0.0273685 -0.1931531), wk = 0.0031646 k( 184) = ( 0.1737390 -0.0287370 -0.2028107), wk = 0.0031646 k( 185) = ( 0.1820123 -0.0301054 -0.2124684), wk = 0.0031646 k( 186) = ( 0.1902855 -0.0314738 -0.2221260), wk = 0.0031646 k( 187) = ( 0.1985588 -0.0328422 -0.2317837), wk = 0.0031646 k( 188) = ( 0.2068321 -0.0342107 -0.2414413), wk = 0.0031646 k( 189) = ( 0.2151054 -0.0355791 -0.2510990), wk = 0.0031646 k( 190) = ( 0.2233787 -0.0369475 -0.2607566), wk = 0.0031646 k( 191) = ( 0.2316520 -0.0383160 -0.2704143), wk = 0.0031646 k( 192) = ( 0.2399253 -0.0396844 -0.2800719), wk = 0.0031646 k( 193) = ( 0.2481985 -0.0410528 -0.2897296), wk = 0.0031646 k( 194) = ( 0.2564718 -0.0424212 -0.2993872), wk = 0.0031646 k( 195) = ( 0.2647451 -0.0437897 -0.3090449), wk = 0.0031646 k( 196) = ( 0.2730184 -0.0451581 -0.3187025), wk = 0.0031646 k( 197) = ( 0.2812917 -0.0465265 -0.3283602), wk = 0.0031646 k( 198) = ( 0.2895650 -0.0478949 -0.3380178), wk = 0.0031646 k( 199) = ( 0.2978383 -0.0492634 -0.3476755), wk = 0.0031646 k( 200) = ( 0.3061115 -0.0506318 -0.3573331), wk = 0.0031646 k( 201) = ( 0.3143848 -0.0520002 -0.3669908), wk = 0.0031646 k( 202) = ( 0.3226581 -0.0533687 -0.3766484), wk = 0.0031646 k( 203) = ( 0.3309314 -0.0547371 -0.3863061), wk = 0.0031646 k( 204) = ( 0.3392047 -0.0561055 -0.3959638), wk = 0.0031646 k( 205) = ( 0.3474780 -0.0574739 -0.4056214), wk = 0.0031646 k( 206) = ( 0.3557513 -0.0588424 -0.4152791), wk = 0.0031646 k( 207) = ( 0.3640245 -0.0602108 -0.4249367), wk = 0.0031646 k( 208) = ( 0.3722978 -0.0615792 -0.4345944), wk = 0.0031646 k( 209) = ( 0.3805711 -0.0629476 -0.4442520), wk = 0.0031646 k( 210) = ( 0.3888444 -0.0643161 -0.4539097), wk = 0.0031646 k( 211) = ( 0.3971177 -0.0656845 -0.4635673), wk = 0.0031646 k( 212) = ( 0.4053910 -0.0670529 -0.4732250), wk = 0.0031646 k( 213) = ( 0.4136642 -0.0684214 -0.4828826), wk = 0.0031646 k( 214) = ( 0.4219375 -0.0697898 -0.4925403), wk = 0.0031646 k( 215) = ( 0.4302108 -0.0711582 -0.5021979), wk = 0.0031646 k( 216) = ( 0.4384841 -0.0725266 -0.5118556), wk = 0.0031646 k( 217) = ( 0.5615159 0.3515652 -0.1436187), wk = 0.0031646 k( 218) = ( 0.5538264 0.3606310 -0.1436187), wk = 0.0031646 k( 219) = ( 0.5461369 0.3696969 -0.1436187), wk = 0.0031646 k( 220) = ( 0.5384474 0.3787627 -0.1436187), wk = 0.0031646 k( 221) = ( 0.5307580 0.3878285 -0.1436187), wk = 0.0031646 k( 222) = ( 0.5230685 0.3968944 -0.1436187), wk = 0.0031646 k( 223) = ( 0.5153790 0.4059602 -0.1436187), wk = 0.0031646 k( 224) = ( 0.5076895 0.4150260 -0.1436187), wk = 0.0031646 k( 225) = ( 0.5000000 0.4240918 -0.1436187), wk = 0.0031646 k( 226) = ( 0.5000000 0.4240918 -0.1436187), wk = 0.0031646 k( 227) = ( 0.5020505 0.4258311 -0.1313441), wk = 0.0031646 k( 228) = ( 0.5041011 0.4275703 -0.1190696), wk = 0.0031646 k( 229) = ( 0.5061516 0.4293095 -0.1067950), wk = 0.0031646 k( 230) = ( 0.5082021 0.4310487 -0.0945205), wk = 0.0031646 k( 231) = ( 0.5102526 0.4327880 -0.0822459), wk = 0.0031646 k( 232) = ( 0.5123032 0.4345272 -0.0699713), wk = 0.0031646 k( 233) = ( 0.5143537 0.4362664 -0.0576968), wk = 0.0031646 k( 234) = ( 0.5164042 0.4380057 -0.0454222), wk = 0.0031646 k( 235) = ( 0.5184548 0.4397449 -0.0331476), wk = 0.0031646 k( 236) = ( 0.5205053 0.4414841 -0.0208731), wk = 0.0031646 k( 237) = ( 0.5225558 0.4432233 -0.0085985), wk = 0.0031646 k( 238) = ( 0.5246064 0.4449626 0.0036760), wk = 0.0031646 k( 239) = ( 0.5266569 0.4467018 0.0159506), wk = 0.0031646 k( 240) = ( 0.5287074 0.4484410 0.0282252), wk = 0.0031646 k( 241) = ( 0.5307580 0.4501802 0.0404997), wk = 0.0031646 k( 242) = ( 0.5328085 0.4519195 0.0527743), wk = 0.0031646 k( 243) = ( 0.5348590 0.4536587 0.0650489), wk = 0.0031646 k( 244) = ( 0.5369095 0.4553979 0.0773234), wk = 0.0031646 k( 245) = ( 0.5389601 0.4571371 0.0895980), wk = 0.0031646 k( 246) = ( 0.5410106 0.4588764 0.1018725), wk = 0.0031646 k( 247) = ( 0.5430611 0.4606156 0.1141471), wk = 0.0031646 k( 248) = ( 0.5451117 0.4623548 0.1264217), wk = 0.0031646 k( 249) = ( 0.5471622 0.4640940 0.1386962), wk = 0.0031646 k( 250) = ( 0.5492127 0.4658333 0.1509708), wk = 0.0031646 k( 251) = ( 0.5512633 0.4675725 0.1632454), wk = 0.0031646 k( 252) = ( 0.5533138 0.4693117 0.1755199), wk = 0.0031646 k( 253) = ( 0.5553643 0.4710510 0.1877945), wk = 0.0031646 k( 254) = ( 0.5574149 0.4727902 0.2000690), wk = 0.0031646 k( 255) = ( 0.5594654 0.4745294 0.2123436), wk = 0.0031646 k( 256) = ( 0.5615159 0.4762686 0.2246182), wk = 0.0031646 k( 257) = ( 0.5615159 0.4762686 0.2246182), wk = 0.0031646 k( 258) = ( 0.5567839 0.4722550 0.2356658), wk = 0.0031646 k( 259) = ( 0.5520519 0.4682414 0.2467133), wk = 0.0031646 k( 260) = ( 0.5473199 0.4642278 0.2577609), wk = 0.0031646 k( 261) = ( 0.5425879 0.4602142 0.2688085), wk = 0.0031646 k( 262) = ( 0.5378559 0.4562006 0.2798561), wk = 0.0031646 k( 263) = ( 0.5331240 0.4521870 0.2909037), wk = 0.0031646 k( 264) = ( 0.5283920 0.4481734 0.3019513), wk = 0.0031646 k( 265) = ( 0.5236600 0.4441598 0.3129989), wk = 0.0031646 k( 266) = ( 0.5189280 0.4401462 0.3240465), wk = 0.0031646 k( 267) = ( 0.5141960 0.4361326 0.3350941), wk = 0.0031646 k( 268) = ( 0.5094640 0.4321190 0.3461417), wk = 0.0031646 k( 269) = ( 0.5047320 0.4281054 0.3571893), wk = 0.0031646 k( 270) = ( 0.5000000 0.4240918 0.3682369), wk = 0.0031646 k( 271) = ( 0.5000000 -0.0827016 -0.0718094), wk = 0.0031646 k( 272) = ( 0.5027340 -0.0732773 -0.0636263), wk = 0.0031646 k( 273) = ( 0.5054681 -0.0638530 -0.0554433), wk = 0.0031646 k( 274) = ( 0.5082021 -0.0544288 -0.0472602), wk = 0.0031646 k( 275) = ( 0.5109362 -0.0450045 -0.0390772), wk = 0.0031646 k( 276) = ( 0.5136702 -0.0355802 -0.0308942), wk = 0.0031646 k( 277) = ( 0.5164042 -0.0261560 -0.0227111), wk = 0.0031646 k( 278) = ( 0.5191383 -0.0167317 -0.0145281), wk = 0.0031646 k( 279) = ( 0.5218723 -0.0073074 -0.0063450), wk = 0.0031646 k( 280) = ( 0.5246064 0.0021168 0.0018380), wk = 0.0031646 k( 281) = ( 0.5273404 0.0115411 0.0100211), wk = 0.0031646 k( 282) = ( 0.5300744 0.0209653 0.0182041), wk = 0.0031646 k( 283) = ( 0.5328085 0.0303896 0.0263871), wk = 0.0031646 k( 284) = ( 0.5355425 0.0398139 0.0345702), wk = 0.0031646 k( 285) = ( 0.5382766 0.0492381 0.0427532), wk = 0.0031646 k( 286) = ( 0.5410106 0.0586624 0.0509363), wk = 0.0031646 k( 287) = ( 0.5437446 0.0680867 0.0591193), wk = 0.0031646 k( 288) = ( 0.5464787 0.0775109 0.0673024), wk = 0.0031646 k( 289) = ( 0.5492127 0.0869352 0.0754854), wk = 0.0031646 k( 290) = ( 0.5519468 0.0963594 0.0836684), wk = 0.0031646 k( 291) = ( 0.5546808 0.1057837 0.0918515), wk = 0.0031646 k( 292) = ( 0.5574149 0.1152080 0.1000345), wk = 0.0031646 k( 293) = ( 0.5601489 0.1246322 0.1082176), wk = 0.0031646 k( 294) = ( 0.5628829 0.1340565 0.1164006), wk = 0.0031646 k( 295) = ( 0.5656170 0.1434808 0.1245836), wk = 0.0031646 k( 296) = ( 0.5683510 0.1529050 0.1327667), wk = 0.0031646 k( 297) = ( 0.5710850 0.1623293 0.1409497), wk = 0.0031646 k( 298) = ( 0.5738191 0.1717536 0.1491328), wk = 0.0031646 k( 299) = ( 0.5765531 0.1811778 0.1573158), wk = 0.0031646 k( 300) = ( 0.5792872 0.1906021 0.1654989), wk = 0.0031646 k( 301) = ( 0.5820212 0.2000263 0.1736819), wk = 0.0031646 k( 302) = ( 0.5847552 0.2094506 0.1818649), wk = 0.0031646 k( 303) = ( 0.5874893 0.2188749 0.1900480), wk = 0.0031646 k( 304) = ( 0.5902233 0.2282991 0.1982310), wk = 0.0031646 k( 305) = ( 0.5929574 0.2377234 0.2064141), wk = 0.0031646 k( 306) = ( 0.5956914 0.2471477 0.2145971), wk = 0.0031646 k( 307) = ( 0.5984255 0.2565719 0.2227801), wk = 0.0031646 k( 308) = ( 0.6011595 0.2659962 0.2309632), wk = 0.0031646 k( 309) = ( 0.6038935 0.2754204 0.2391462), wk = 0.0031646 k( 310) = ( 0.6066276 0.2848447 0.2473293), wk = 0.0031646 k( 311) = ( 0.6093616 0.2942690 0.2555123), wk = 0.0031646 k( 312) = ( 0.6120956 0.3036932 0.2636953), wk = 0.0031646 k( 313) = ( 0.6148297 0.3131175 0.2718784), wk = 0.0031646 k( 314) = ( 0.6175637 0.3225418 0.2800614), wk = 0.0031646 k( 315) = ( 0.6202978 0.3319660 0.2882445), wk = 0.0031646 k( 316) = ( 0.6230318 0.3413903 0.2964275), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0125000 0.0000000 0.0000000), wk = 0.0031646 k( 3) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0031646 k( 4) = ( 0.0375000 -0.0000000 0.0000000), wk = 0.0031646 k( 5) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0031646 k( 6) = ( 0.0625000 -0.0000000 0.0000000), wk = 0.0031646 k( 7) = ( 0.0750000 -0.0000000 0.0000000), wk = 0.0031646 k( 8) = ( 0.0875000 -0.0000000 0.0000000), wk = 0.0031646 k( 9) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0031646 k( 10) = ( 0.1125000 -0.0000000 0.0000000), wk = 0.0031646 k( 11) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0031646 k( 12) = ( 0.1375000 -0.0000000 0.0000000), wk = 0.0031646 k( 13) = ( 0.1500000 -0.0000000 0.0000000), wk = 0.0031646 k( 14) = ( 0.1625000 -0.0000000 0.0000000), wk = 0.0031646 k( 15) = ( 0.1750000 -0.0000000 0.0000000), wk = 0.0031646 k( 16) = ( 0.1875000 -0.0000000 0.0000000), wk = 0.0031646 k( 17) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0031646 k( 18) = ( 0.2125000 -0.0000000 0.0000000), wk = 0.0031646 k( 19) = ( 0.2250000 -0.0000000 0.0000000), wk = 0.0031646 k( 20) = ( 0.2375000 -0.0000000 0.0000000), wk = 0.0031646 k( 21) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0031646 k( 22) = ( 0.2625000 0.0000000 0.0000000), wk = 0.0031646 k( 23) = ( 0.2750000 -0.0000000 0.0000000), wk = 0.0031646 k( 24) = ( 0.2875000 -0.0000000 0.0000000), wk = 0.0031646 k( 25) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0031646 k( 26) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0031646 k( 27) = ( 0.3250000 -0.0000000 0.0000000), wk = 0.0031646 k( 28) = ( 0.3375000 -0.0000000 0.0000000), wk = 0.0031646 k( 29) = ( 0.3500000 -0.0000000 0.0000000), wk = 0.0031646 k( 30) = ( 0.3625000 -0.0000000 0.0000000), wk = 0.0031646 k( 31) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0031646 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0031646 k( 33) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0031646 k( 34) = ( 0.4125000 0.0000000 0.0000000), wk = 0.0031646 k( 35) = ( 0.4250000 -0.0000000 0.0000000), wk = 0.0031646 k( 36) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0031646 k( 37) = ( 0.4500000 -0.0000000 0.0000000), wk = 0.0031646 k( 38) = ( 0.4625000 -0.0000000 0.0000000), wk = 0.0031646 k( 39) = ( 0.4750000 -0.0000000 0.0000000), wk = 0.0031646 k( 40) = ( 0.4875000 0.0000000 0.0000000), wk = 0.0031646 k( 41) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0031646 k( 42) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0031646 k( 43) = ( 0.5000000 0.0083771 -0.0083771), wk = 0.0031646 k( 44) = ( 0.5000000 0.0167541 -0.0167541), wk = 0.0031646 k( 45) = ( 0.5000000 0.0251312 -0.0251312), wk = 0.0031646 k( 46) = ( 0.5000000 0.0335083 -0.0335083), wk = 0.0031646 k( 47) = ( 0.5000000 0.0418853 -0.0418854), wk = 0.0031646 k( 48) = ( 0.5000000 0.0502624 -0.0502624), wk = 0.0031646 k( 49) = ( 0.5000000 0.0586395 -0.0586395), wk = 0.0031646 k( 50) = ( 0.5000000 0.0670166 -0.0670166), wk = 0.0031646 k( 51) = ( 0.5000000 0.0753936 -0.0753936), wk = 0.0031646 k( 52) = ( 0.5000000 0.0837707 -0.0837707), wk = 0.0031646 k( 53) = ( 0.5000000 0.0921478 -0.0921478), wk = 0.0031646 k( 54) = ( 0.5000000 0.1005248 -0.1005248), wk = 0.0031646 k( 55) = ( 0.5000000 0.1089019 -0.1089019), wk = 0.0031646 k( 56) = ( 0.5000000 0.1172790 -0.1172790), wk = 0.0031646 k( 57) = ( 0.5000000 0.1256561 -0.1256561), wk = 0.0031646 k( 58) = ( 0.5000000 0.1340331 -0.1340331), wk = 0.0031646 k( 59) = ( 0.5000000 0.1424102 -0.1424102), wk = 0.0031646 k( 60) = ( 0.5000000 0.1507873 -0.1507873), wk = 0.0031646 k( 61) = ( 0.5000000 0.1591644 -0.1591643), wk = 0.0031646 k( 62) = ( 0.5000000 0.1675414 -0.1675414), wk = 0.0031646 k( 63) = ( 0.5000000 0.1759185 -0.1759185), wk = 0.0031646 k( 64) = ( 0.5000000 0.1842956 -0.1842956), wk = 0.0031646 k( 65) = ( 0.5000000 0.1926726 -0.1926726), wk = 0.0031646 k( 66) = ( 0.5000000 0.2010497 -0.2010497), wk = 0.0031646 k( 67) = ( 0.5000000 0.2094268 -0.2094268), wk = 0.0031646 k( 68) = ( 0.5000000 0.2178038 -0.2178038), wk = 0.0031646 k( 69) = ( 0.5000000 0.2261809 -0.2261809), wk = 0.0031646 k( 70) = ( 0.5000000 0.2345580 -0.2345580), wk = 0.0031646 k( 71) = ( 0.5000000 0.2429350 -0.2429350), wk = 0.0031646 k( 72) = ( 0.5000000 0.2513121 -0.2513121), wk = 0.0031646 k( 73) = ( 0.5000000 0.2596892 -0.2596892), wk = 0.0031646 k( 74) = ( 0.5000000 0.2680663 -0.2680663), wk = 0.0031646 k( 75) = ( 0.5000000 0.2764433 -0.2764433), wk = 0.0031646 k( 76) = ( 0.5000000 0.2848204 -0.2848204), wk = 0.0031646 k( 77) = ( 0.5000000 0.2931975 -0.2931975), wk = 0.0031646 k( 78) = ( 0.5000000 0.3015745 -0.3015745), wk = 0.0031646 k( 79) = ( 0.5000000 0.3099516 -0.3099516), wk = 0.0031646 k( 80) = ( 0.5000000 0.3183287 -0.3183287), wk = 0.0031646 k( 81) = ( 0.5000000 0.3267058 -0.3267058), wk = 0.0031646 k( 82) = ( 0.5000000 0.3350828 -0.3350828), wk = 0.0031646 k( 83) = ( 0.5000000 0.3434599 -0.3434599), wk = 0.0031646 k( 84) = ( 0.5000000 0.3518370 -0.3518370), wk = 0.0031646 k( 85) = ( 0.5000000 0.3602141 -0.3602140), wk = 0.0031646 k( 86) = ( 0.5000000 0.3685911 -0.3685911), wk = 0.0031646 k( 87) = ( 0.5000000 0.3769682 -0.3769682), wk = 0.0031646 k( 88) = ( 0.6230318 0.5000000 0.3769682), wk = 0.0031646 k( 89) = ( 0.6148297 0.5000000 0.3851703), wk = 0.0031646 k( 90) = ( 0.6066276 0.5000000 0.3933724), wk = 0.0031646 k( 91) = ( 0.5984255 0.5000000 0.4015745), wk = 0.0031646 k( 92) = ( 0.5902233 0.5000000 0.4097767), wk = 0.0031646 k( 93) = ( 0.5820212 0.5000000 0.4179788), wk = 0.0031646 k( 94) = ( 0.5738191 0.5000000 0.4261809), wk = 0.0031646 k( 95) = ( 0.5656170 0.5000000 0.4343830), wk = 0.0031646 k( 96) = ( 0.5574149 0.5000000 0.4425851), wk = 0.0031646 k( 97) = ( 0.5492127 0.5000000 0.4507873), wk = 0.0031646 k( 98) = ( 0.5410106 0.5000000 0.4589894), wk = 0.0031646 k( 99) = ( 0.5328085 0.5000000 0.4671915), wk = 0.0031646 k( 100) = ( 0.5246064 0.5000000 0.4753936), wk = 0.0031646 k( 101) = ( 0.5164042 0.5000000 0.4835958), wk = 0.0031646 k( 102) = ( 0.5082021 0.5000000 0.4917979), wk = 0.0031646 k( 103) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 104) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 105) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0031646 k( 106) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0031646 k( 107) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0031646 k( 108) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0031646 k( 109) = ( 0.4568966 0.4568965 0.4568966), wk = 0.0031646 k( 110) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0031646 k( 111) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0031646 k( 112) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0031646 k( 113) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0031646 k( 114) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0031646 k( 115) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0031646 k( 116) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0031646 k( 117) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0031646 k( 118) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0031646 k( 119) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0031646 k( 120) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0031646 k( 121) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0031646 k( 122) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0031646 k( 123) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0031646 k( 124) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0031646 k( 125) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0031646 k( 126) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0031646 k( 127) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0031646 k( 128) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0031646 k( 129) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0031646 k( 130) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0031646 k( 131) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0031646 k( 132) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0031646 k( 133) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031646 k( 134) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0031646 k( 135) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0031646 k( 136) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0031646 k( 137) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0031646 k( 138) = ( 0.2068966 0.2068966 0.2068966), wk = 0.0031646 k( 139) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0031646 k( 140) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0031646 k( 141) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0031646 k( 142) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0031646 k( 143) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0031646 k( 144) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0031646 k( 145) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0031646 k( 146) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0031646 k( 147) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0031646 k( 148) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0031646 k( 149) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0031646 k( 150) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0031646 k( 151) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0031646 k( 152) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0031646 k( 153) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0031646 k( 154) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0031646 k( 155) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0031646 k( 156) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0031646 k( 157) = ( 0.0431035 0.0431034 0.0431035), wk = 0.0031646 k( 158) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0031646 k( 159) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0031646 k( 160) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0031646 k( 161) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0031646 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 164) = ( 0.0082733 -0.0000000 -0.0082733), wk = 0.0031646 k( 165) = ( 0.0165466 0.0000000 -0.0165466), wk = 0.0031646 k( 166) = ( 0.0248199 -0.0000000 -0.0248199), wk = 0.0031646 k( 167) = ( 0.0330931 0.0000000 -0.0330931), wk = 0.0031646 k( 168) = ( 0.0413664 -0.0000000 -0.0413664), wk = 0.0031646 k( 169) = ( 0.0496397 0.0000000 -0.0496397), wk = 0.0031646 k( 170) = ( 0.0579130 -0.0000000 -0.0579130), wk = 0.0031646 k( 171) = ( 0.0661863 0.0000000 -0.0661863), wk = 0.0031646 k( 172) = ( 0.0744596 -0.0000000 -0.0744596), wk = 0.0031646 k( 173) = ( 0.0827328 -0.0000000 -0.0827328), wk = 0.0031646 k( 174) = ( 0.0910061 -0.0000000 -0.0910061), wk = 0.0031646 k( 175) = ( 0.0992794 0.0000000 -0.0992794), wk = 0.0031646 k( 176) = ( 0.1075527 -0.0000000 -0.1075527), wk = 0.0031646 k( 177) = ( 0.1158260 0.0000000 -0.1158260), wk = 0.0031646 k( 178) = ( 0.1240993 0.0000000 -0.1240993), wk = 0.0031646 k( 179) = ( 0.1323726 0.0000000 -0.1323726), wk = 0.0031646 k( 180) = ( 0.1406458 0.0000000 -0.1406458), wk = 0.0031646 k( 181) = ( 0.1489191 0.0000000 -0.1489191), wk = 0.0031646 k( 182) = ( 0.1571924 -0.0000000 -0.1571924), wk = 0.0031646 k( 183) = ( 0.1654657 -0.0000000 -0.1654657), wk = 0.0031646 k( 184) = ( 0.1737390 0.0000000 -0.1737390), wk = 0.0031646 k( 185) = ( 0.1820123 0.0000000 -0.1820123), wk = 0.0031646 k( 186) = ( 0.1902855 -0.0000000 -0.1902855), wk = 0.0031646 k( 187) = ( 0.1985588 0.0000000 -0.1985588), wk = 0.0031646 k( 188) = ( 0.2068321 0.0000000 -0.2068321), wk = 0.0031646 k( 189) = ( 0.2151054 -0.0000000 -0.2151054), wk = 0.0031646 k( 190) = ( 0.2233787 0.0000000 -0.2233787), wk = 0.0031646 k( 191) = ( 0.2316520 -0.0000000 -0.2316520), wk = 0.0031646 k( 192) = ( 0.2399253 0.0000000 -0.2399253), wk = 0.0031646 k( 193) = ( 0.2481985 0.0000000 -0.2481985), wk = 0.0031646 k( 194) = ( 0.2564718 -0.0000000 -0.2564718), wk = 0.0031646 k( 195) = ( 0.2647451 -0.0000000 -0.2647451), wk = 0.0031646 k( 196) = ( 0.2730184 -0.0000000 -0.2730184), wk = 0.0031646 k( 197) = ( 0.2812917 0.0000000 -0.2812917), wk = 0.0031646 k( 198) = ( 0.2895650 0.0000000 -0.2895650), wk = 0.0031646 k( 199) = ( 0.2978383 -0.0000000 -0.2978383), wk = 0.0031646 k( 200) = ( 0.3061115 -0.0000000 -0.3061115), wk = 0.0031646 k( 201) = ( 0.3143848 -0.0000000 -0.3143848), wk = 0.0031646 k( 202) = ( 0.3226581 0.0000000 -0.3226581), wk = 0.0031646 k( 203) = ( 0.3309314 0.0000000 -0.3309314), wk = 0.0031646 k( 204) = ( 0.3392047 -0.0000000 -0.3392047), wk = 0.0031646 k( 205) = ( 0.3474780 0.0000000 -0.3474780), wk = 0.0031646 k( 206) = ( 0.3557513 -0.0000000 -0.3557512), wk = 0.0031646 k( 207) = ( 0.3640245 -0.0000000 -0.3640245), wk = 0.0031646 k( 208) = ( 0.3722978 -0.0000000 -0.3722978), wk = 0.0031646 k( 209) = ( 0.3805711 -0.0000000 -0.3805711), wk = 0.0031646 k( 210) = ( 0.3888444 -0.0000000 -0.3888444), wk = 0.0031646 k( 211) = ( 0.3971177 0.0000000 -0.3971177), wk = 0.0031646 k( 212) = ( 0.4053910 -0.0000000 -0.4053909), wk = 0.0031646 k( 213) = ( 0.4136642 0.0000000 -0.4136642), wk = 0.0031646 k( 214) = ( 0.4219375 -0.0000000 -0.4219375), wk = 0.0031646 k( 215) = ( 0.4302108 0.0000000 -0.4302108), wk = 0.0031646 k( 216) = ( 0.4384841 0.0000000 -0.4384841), wk = 0.0031646 k( 217) = ( 0.5615159 0.4384841 0.0000000), wk = 0.0031646 k( 218) = ( 0.5538264 0.4461736 0.0000000), wk = 0.0031646 k( 219) = ( 0.5461369 0.4538631 0.0000000), wk = 0.0031646 k( 220) = ( 0.5384474 0.4615526 0.0000000), wk = 0.0031646 k( 221) = ( 0.5307580 0.4692421 0.0000000), wk = 0.0031646 k( 222) = ( 0.5230685 0.4769315 0.0000000), wk = 0.0031646 k( 223) = ( 0.5153790 0.4846210 0.0000000), wk = 0.0031646 k( 224) = ( 0.5076895 0.4923105 0.0000000), wk = 0.0031646 k( 225) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 226) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 227) = ( 0.5020505 0.5020505 0.0125656), wk = 0.0031646 k( 228) = ( 0.5041011 0.5041011 0.0251312), wk = 0.0031646 k( 229) = ( 0.5061516 0.5061516 0.0376968), wk = 0.0031646 k( 230) = ( 0.5082021 0.5082021 0.0502624), wk = 0.0031646 k( 231) = ( 0.5102526 0.5102526 0.0628280), wk = 0.0031646 k( 232) = ( 0.5123032 0.5123032 0.0753936), wk = 0.0031646 k( 233) = ( 0.5143537 0.5143537 0.0879592), wk = 0.0031646 k( 234) = ( 0.5164042 0.5164042 0.1005249), wk = 0.0031646 k( 235) = ( 0.5184548 0.5184548 0.1130905), wk = 0.0031646 k( 236) = ( 0.5205053 0.5205053 0.1256561), wk = 0.0031646 k( 237) = ( 0.5225558 0.5225558 0.1382217), wk = 0.0031646 k( 238) = ( 0.5246064 0.5246064 0.1507873), wk = 0.0031646 k( 239) = ( 0.5266569 0.5266569 0.1633529), wk = 0.0031646 k( 240) = ( 0.5287074 0.5287074 0.1759185), wk = 0.0031646 k( 241) = ( 0.5307580 0.5307580 0.1884841), wk = 0.0031646 k( 242) = ( 0.5328085 0.5328085 0.2010497), wk = 0.0031646 k( 243) = ( 0.5348590 0.5348590 0.2136153), wk = 0.0031646 k( 244) = ( 0.5369095 0.5369095 0.2261809), wk = 0.0031646 k( 245) = ( 0.5389601 0.5389601 0.2387465), wk = 0.0031646 k( 246) = ( 0.5410106 0.5410106 0.2513121), wk = 0.0031646 k( 247) = ( 0.5430611 0.5430611 0.2638777), wk = 0.0031646 k( 248) = ( 0.5451117 0.5451117 0.2764433), wk = 0.0031646 k( 249) = ( 0.5471622 0.5471622 0.2890089), wk = 0.0031646 k( 250) = ( 0.5492127 0.5492127 0.3015745), wk = 0.0031646 k( 251) = ( 0.5512633 0.5512633 0.3141402), wk = 0.0031646 k( 252) = ( 0.5533138 0.5533138 0.3267058), wk = 0.0031646 k( 253) = ( 0.5553643 0.5553643 0.3392714), wk = 0.0031646 k( 254) = ( 0.5574149 0.5574149 0.3518370), wk = 0.0031646 k( 255) = ( 0.5594654 0.5594654 0.3644026), wk = 0.0031646 k( 256) = ( 0.5615159 0.5615159 0.3769682), wk = 0.0031646 k( 257) = ( 0.5615159 0.5615159 0.3769682), wk = 0.0031646 k( 258) = ( 0.5567839 0.5567839 0.3864322), wk = 0.0031646 k( 259) = ( 0.5520519 0.5520519 0.3958962), wk = 0.0031646 k( 260) = ( 0.5473199 0.5473199 0.4053601), wk = 0.0031646 k( 261) = ( 0.5425879 0.5425879 0.4148241), wk = 0.0031646 k( 262) = ( 0.5378559 0.5378559 0.4242881), wk = 0.0031646 k( 263) = ( 0.5331240 0.5331240 0.4337521), wk = 0.0031646 k( 264) = ( 0.5283920 0.5283920 0.4432161), wk = 0.0031646 k( 265) = ( 0.5236600 0.5236600 0.4526801), wk = 0.0031646 k( 266) = ( 0.5189280 0.5189280 0.4621441), wk = 0.0031646 k( 267) = ( 0.5141960 0.5141960 0.4716080), wk = 0.0031646 k( 268) = ( 0.5094640 0.5094640 0.4810720), wk = 0.0031646 k( 269) = ( 0.5047320 0.5047320 0.4905360), wk = 0.0031646 k( 270) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 271) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0031646 k( 272) = ( 0.5027340 0.0097441 0.0097441), wk = 0.0031646 k( 273) = ( 0.5054681 0.0194882 0.0194882), wk = 0.0031646 k( 274) = ( 0.5082021 0.0292323 0.0292323), wk = 0.0031646 k( 275) = ( 0.5109362 0.0389764 0.0389764), wk = 0.0031646 k( 276) = ( 0.5136702 0.0487204 0.0487205), wk = 0.0031646 k( 277) = ( 0.5164042 0.0584646 0.0584646), wk = 0.0031646 k( 278) = ( 0.5191383 0.0682086 0.0682086), wk = 0.0031646 k( 279) = ( 0.5218723 0.0779527 0.0779527), wk = 0.0031646 k( 280) = ( 0.5246064 0.0876968 0.0876968), wk = 0.0031646 k( 281) = ( 0.5273404 0.0974409 0.0974409), wk = 0.0031646 k( 282) = ( 0.5300744 0.1071850 0.1071850), wk = 0.0031646 k( 283) = ( 0.5328085 0.1169291 0.1169291), wk = 0.0031646 k( 284) = ( 0.5355425 0.1266732 0.1266732), wk = 0.0031646 k( 285) = ( 0.5382766 0.1364173 0.1364173), wk = 0.0031646 k( 286) = ( 0.5410106 0.1461614 0.1461614), wk = 0.0031646 k( 287) = ( 0.5437446 0.1559055 0.1559055), wk = 0.0031646 k( 288) = ( 0.5464787 0.1656495 0.1656496), wk = 0.0031646 k( 289) = ( 0.5492127 0.1753936 0.1753936), wk = 0.0031646 k( 290) = ( 0.5519468 0.1851377 0.1851377), wk = 0.0031646 k( 291) = ( 0.5546808 0.1948818 0.1948818), wk = 0.0031646 k( 292) = ( 0.5574149 0.2046259 0.2046259), wk = 0.0031646 k( 293) = ( 0.5601489 0.2143700 0.2143700), wk = 0.0031646 k( 294) = ( 0.5628829 0.2241141 0.2241141), wk = 0.0031646 k( 295) = ( 0.5656170 0.2338582 0.2338582), wk = 0.0031646 k( 296) = ( 0.5683510 0.2436023 0.2436023), wk = 0.0031646 k( 297) = ( 0.5710850 0.2533464 0.2533464), wk = 0.0031646 k( 298) = ( 0.5738191 0.2630905 0.2630905), wk = 0.0031646 k( 299) = ( 0.5765531 0.2728346 0.2728346), wk = 0.0031646 k( 300) = ( 0.5792872 0.2825786 0.2825786), wk = 0.0031646 k( 301) = ( 0.5820212 0.2923227 0.2923227), wk = 0.0031646 k( 302) = ( 0.5847552 0.3020668 0.3020668), wk = 0.0031646 k( 303) = ( 0.5874893 0.3118109 0.3118109), wk = 0.0031646 k( 304) = ( 0.5902233 0.3215550 0.3215550), wk = 0.0031646 k( 305) = ( 0.5929574 0.3312991 0.3312991), wk = 0.0031646 k( 306) = ( 0.5956914 0.3410432 0.3410432), wk = 0.0031646 k( 307) = ( 0.5984255 0.3507873 0.3507873), wk = 0.0031646 k( 308) = ( 0.6011595 0.3605314 0.3605314), wk = 0.0031646 k( 309) = ( 0.6038935 0.3702755 0.3702755), wk = 0.0031646 k( 310) = ( 0.6066276 0.3800195 0.3800196), wk = 0.0031646 k( 311) = ( 0.6093616 0.3897636 0.3897636), wk = 0.0031646 k( 312) = ( 0.6120956 0.3995077 0.3995077), wk = 0.0031646 k( 313) = ( 0.6148297 0.4092518 0.4092518), wk = 0.0031646 k( 314) = ( 0.6175637 0.4189959 0.4189959), wk = 0.0031646 k( 315) = ( 0.6202978 0.4287400 0.4287400), wk = 0.0031646 k( 316) = ( 0.6230318 0.4384841 0.4384841), wk = 0.0031646 Dense grid: 43631 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19277 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 114, 40) NL pseudopotentials 0.08 Mb ( 57, 90) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 908) G-vector shells 0.01 Mb ( 792) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 114, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.11 Mb ( 90, 2, 40) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./KNO3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.2 secs Computing kpt #: 2 total cpu time spent up to now is 42.2 secs Computing kpt #: 3 total cpu time spent up to now is 43.2 secs Computing kpt #: 4 total cpu time spent up to now is 44.2 secs Computing kpt #: 5 total cpu time spent up to now is 45.2 secs Computing kpt #: 6 total cpu time spent up to now is 46.1 secs Computing kpt #: 7 total cpu time spent up to now is 47.0 secs Computing kpt #: 8 total cpu time spent up to now is 47.9 secs Computing kpt #: 9 total cpu time spent up to now is 49.0 secs Computing kpt #: 10 total cpu time spent up to now is 50.0 secs Computing kpt #: 11 total cpu time spent up to now is 51.0 secs Computing kpt #: 12 total cpu time spent up to now is 52.2 secs Computing kpt #: 13 total cpu time spent up to now is 53.3 secs Computing kpt #: 14 total cpu time spent up to now is 54.4 secs Computing kpt #: 15 total cpu time spent up to now is 55.4 secs Computing kpt #: 16 total cpu time spent up to now is 56.6 secs Computing kpt #: 17 total cpu time spent up to now is 57.7 secs Computing kpt #: 18 total cpu time spent up to now is 58.9 secs Computing kpt #: 19 total cpu time spent up to now is 60.0 secs Computing kpt #: 20 total cpu time spent up to now is 61.0 secs Computing kpt #: 21 total cpu time spent up to now is 62.2 secs Computing kpt #: 22 total cpu time spent up to now is 63.4 secs Computing kpt #: 23 total cpu time spent up to now is 64.5 secs Computing kpt #: 24 total cpu time spent up to now is 65.7 secs Computing kpt #: 25 total cpu time spent up to now is 66.8 secs Computing kpt #: 26 total cpu time spent up to now is 68.8 secs Computing kpt #: 27 total cpu time spent up to now is 70.0 secs Computing kpt #: 28 total cpu time spent up to now is 71.2 secs Computing kpt #: 29 total cpu time spent up to now is 72.7 secs Computing kpt #: 30 total cpu time spent up to now is 74.7 secs Computing kpt #: 31 total cpu time spent up to now is 75.9 secs Computing kpt #: 32 total cpu time spent up to now is 77.1 secs Computing kpt #: 33 total cpu time spent up to now is 78.7 secs Computing kpt #: 34 total cpu time spent up to now is 79.8 secs Computing kpt #: 35 total cpu time spent up to now is 80.9 secs Computing kpt #: 36 total cpu time spent up to now is 82.1 secs Computing kpt #: 37 total cpu time spent up to now is 83.3 secs Computing kpt #: 38 total cpu time spent up to now is 85.7 secs Computing kpt #: 39 total cpu time spent up to now is 86.8 secs Computing kpt #: 40 total cpu time spent up to now is 88.0 secs Computing kpt #: 41 total cpu time spent up to now is 89.1 secs Computing kpt #: 42 total cpu time spent up to now is 90.3 secs Computing kpt #: 43 total cpu time spent up to now is 91.5 secs Computing kpt #: 44 total cpu time spent up to now is 92.6 secs Computing kpt #: 45 total cpu time spent up to now is 93.8 secs Computing kpt #: 46 total cpu time spent up to now is 95.0 secs Computing kpt #: 47 total cpu time spent up to now is 96.1 secs Computing kpt #: 48 total cpu time spent up to now is 97.2 secs Computing kpt #: 49 total cpu time spent up to now is 98.3 secs Computing kpt #: 50 total cpu time spent up to now is 99.4 secs Computing kpt #: 51 total cpu time spent up to now is 100.5 secs Computing kpt #: 52 total cpu time spent up to now is 101.6 secs Computing kpt #: 53 total cpu time spent up to now is 102.7 secs Computing kpt #: 54 total cpu time spent up to now is 103.8 secs Computing kpt #: 55 total cpu time spent up to now is 104.9 secs Computing kpt #: 56 total cpu time spent up to now is 106.1 secs Computing kpt #: 57 total cpu time spent up to now is 107.3 secs Computing kpt #: 58 total cpu time spent up to now is 108.4 secs Computing kpt #: 59 total cpu time spent up to now is 109.6 secs Computing kpt #: 60 total cpu time spent up to now is 110.9 secs Computing kpt #: 61 total cpu time spent up to now is 112.1 secs Computing kpt #: 62 total cpu time spent up to now is 113.3 secs Computing kpt #: 63 total cpu time spent up to now is 114.4 secs Computing kpt #: 64 total cpu time spent up to now is 115.6 secs Computing kpt #: 65 total cpu time spent up to now is 116.7 secs Computing kpt #: 66 total cpu time spent up to now is 118.1 secs Computing kpt #: 67 total cpu time spent up to now is 119.4 secs Computing kpt #: 68 total cpu time spent up to now is 120.5 secs Computing kpt #: 69 total cpu time spent up to now is 121.7 secs Computing kpt #: 70 total cpu time spent up to now is 122.8 secs Computing kpt #: 71 total cpu time spent up to now is 124.0 secs Computing kpt #: 72 total cpu time spent up to now is 125.2 secs Computing kpt #: 73 total cpu time spent up to now is 126.4 secs Computing kpt #: 74 total cpu time spent up to now is 127.6 secs Computing kpt #: 75 total cpu time spent up to now is 128.8 secs Computing kpt #: 76 total cpu time spent up to now is 130.1 secs Computing kpt #: 77 total cpu time spent up to now is 131.3 secs Computing kpt #: 78 total cpu time spent up to now is 132.7 secs Computing kpt #: 79 total cpu time spent up to now is 134.0 secs Computing kpt #: 80 total cpu time spent up to now is 135.3 secs Computing kpt #: 81 total cpu time spent up to now is 136.6 secs Computing kpt #: 82 total cpu time spent up to now is 137.9 secs Computing kpt #: 83 total cpu time spent up to now is 139.2 secs Computing kpt #: 84 total cpu time spent up to now is 140.5 secs Computing kpt #: 85 total cpu time spent up to now is 141.9 secs Computing kpt #: 86 total cpu time spent up to now is 143.3 secs Computing kpt #: 87 total cpu time spent up to now is 144.9 secs Computing kpt #: 88 total cpu time spent up to now is 146.8 secs Computing kpt #: 89 total cpu time spent up to now is 148.2 secs Computing kpt #: 90 total cpu time spent up to now is 149.8 secs Computing kpt #: 91 total cpu time spent up to now is 151.3 secs Computing kpt #: 92 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 153.6 secs Computing kpt #: 93 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 155.8 secs Computing kpt #: 94 total cpu time spent up to now is 157.9 secs Computing kpt #: 95 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 160.3 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 162.6 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 164.9 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 167.3 secs Computing kpt #: 99 total cpu time spent up to now is 169.4 secs Computing kpt #: 100 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 171.7 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 174.0 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 176.2 secs Computing kpt #: 103 total cpu time spent up to now is 178.1 secs Computing kpt #: 104 total cpu time spent up to now is 179.3 secs Computing kpt #: 105 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 181.3 secs Computing kpt #: 106 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 184.5 secs Computing kpt #: 107 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 187.2 secs Computing kpt #: 108 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 189.6 secs Computing kpt #: 109 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 191.9 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 194.1 secs Computing kpt #: 111 total cpu time spent up to now is 196.1 secs Computing kpt #: 112 total cpu time spent up to now is 197.6 secs Computing kpt #: 113 total cpu time spent up to now is 199.0 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 201.3 secs Computing kpt #: 115 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 203.5 secs Computing kpt #: 116 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 205.8 secs Computing kpt #: 117 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 209.4 secs Computing kpt #: 118 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 212.9 secs Computing kpt #: 119 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 215.2 secs Computing kpt #: 120 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 217.5 secs Computing kpt #: 121 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 219.8 secs Computing kpt #: 122 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 222.0 secs Computing kpt #: 123 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 224.2 secs Computing kpt #: 124 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 226.4 secs Computing kpt #: 125 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 228.7 secs Computing kpt #: 126 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 230.8 secs Computing kpt #: 127 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 233.0 secs Computing kpt #: 128 total cpu time spent up to now is 234.5 secs Computing kpt #: 129 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 236.6 secs Computing kpt #: 130 total cpu time spent up to now is 238.1 secs Computing kpt #: 131 total cpu time spent up to now is 239.6 secs Computing kpt #: 132 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 241.7 secs Computing kpt #: 133 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 243.9 secs Computing kpt #: 134 total cpu time spent up to now is 245.8 secs Computing kpt #: 135 total cpu time spent up to now is 247.6 secs Computing kpt #: 136 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 249.9 secs Computing kpt #: 137 total cpu time spent up to now is 251.2 secs Computing kpt #: 138 total cpu time spent up to now is 252.6 secs Computing kpt #: 139 total cpu time spent up to now is 254.9 secs Computing kpt #: 140 total cpu time spent up to now is 256.2 secs Computing kpt #: 141 total cpu time spent up to now is 257.5 secs Computing kpt #: 142 total cpu time spent up to now is 258.8 secs Computing kpt #: 143 total cpu time spent up to now is 260.5 secs Computing kpt #: 144 total cpu time spent up to now is 261.6 secs Computing kpt #: 145 total cpu time spent up to now is 262.8 secs Computing kpt #: 146 total cpu time spent up to now is 263.9 secs Computing kpt #: 147 total cpu time spent up to now is 265.0 secs Computing kpt #: 148 total cpu time spent up to now is 267.3 secs Computing kpt #: 149 total cpu time spent up to now is 268.3 secs Computing kpt #: 150 total cpu time spent up to now is 269.4 secs Computing kpt #: 151 total cpu time spent up to now is 270.4 secs Computing kpt #: 152 total cpu time spent up to now is 272.7 secs Computing kpt #: 153 total cpu time spent up to now is 273.7 secs Computing kpt #: 154 total cpu time spent up to now is 274.8 secs Computing kpt #: 155 total cpu time spent up to now is 275.8 secs Computing kpt #: 156 total cpu time spent up to now is 276.7 secs Computing kpt #: 157 total cpu time spent up to now is 277.7 secs Computing kpt #: 158 total cpu time spent up to now is 278.6 secs Computing kpt #: 159 total cpu time spent up to now is 279.7 secs Computing kpt #: 160 total cpu time spent up to now is 280.6 secs Computing kpt #: 161 total cpu time spent up to now is 281.6 secs Computing kpt #: 162 total cpu time spent up to now is 282.4 secs Computing kpt #: 163 total cpu time spent up to now is 283.4 secs Computing kpt #: 164 total cpu time spent up to now is 284.4 secs Computing kpt #: 165 total cpu time spent up to now is 285.4 secs Computing kpt #: 166 total cpu time spent up to now is 286.4 secs Computing kpt #: 167 total cpu time spent up to now is 287.3 secs Computing kpt #: 168 total cpu time spent up to now is 288.4 secs Computing kpt #: 169 total cpu time spent up to now is 289.3 secs Computing kpt #: 170 total cpu time spent up to now is 290.3 secs Computing kpt #: 171 total cpu time spent up to now is 291.3 secs Computing kpt #: 172 total cpu time spent up to now is 292.3 secs Computing kpt #: 173 total cpu time spent up to now is 293.4 secs Computing kpt #: 174 total cpu time spent up to now is 294.4 secs Computing kpt #: 175 total cpu time spent up to now is 295.6 secs Computing kpt #: 176 total cpu time spent up to now is 296.7 secs Computing kpt #: 177 total cpu time spent up to now is 297.8 secs Computing kpt #: 178 total cpu time spent up to now is 298.9 secs Computing kpt #: 179 total cpu time spent up to now is 300.0 secs Computing kpt #: 180 total cpu time spent up to now is 301.2 secs Computing kpt #: 181 total cpu time spent up to now is 302.3 secs Computing kpt #: 182 total cpu time spent up to now is 303.5 secs Computing kpt #: 183 total cpu time spent up to now is 304.7 secs Computing kpt #: 184 total cpu time spent up to now is 305.8 secs Computing kpt #: 185 total cpu time spent up to now is 307.4 secs Computing kpt #: 186 total cpu time spent up to now is 309.0 secs Computing kpt #: 187 total cpu time spent up to now is 310.1 secs Computing kpt #: 188 total cpu time spent up to now is 311.3 secs Computing kpt #: 189 total cpu time spent up to now is 312.5 secs Computing kpt #: 190 total cpu time spent up to now is 314.1 secs Computing kpt #: 191 total cpu time spent up to now is 315.3 secs Computing kpt #: 192 total cpu time spent up to now is 316.5 secs Computing kpt #: 193 total cpu time spent up to now is 317.7 secs Computing kpt #: 194 total cpu time spent up to now is 318.8 secs Computing kpt #: 195 total cpu time spent up to now is 319.9 secs Computing kpt #: 196 total cpu time spent up to now is 321.0 secs Computing kpt #: 197 total cpu time spent up to now is 322.2 secs Computing kpt #: 198 total cpu time spent up to now is 323.3 secs Computing kpt #: 199 total cpu time spent up to now is 324.4 secs Computing kpt #: 200 total cpu time spent up to now is 326.8 secs Computing kpt #: 201 total cpu time spent up to now is 327.9 secs Computing kpt #: 202 total cpu time spent up to now is 329.0 secs Computing kpt #: 203 total cpu time spent up to now is 330.1 secs Computing kpt #: 204 total cpu time spent up to now is 331.2 secs Computing kpt #: 205 total cpu time spent up to now is 332.4 secs Computing kpt #: 206 total cpu time spent up to now is 333.5 secs Computing kpt #: 207 total cpu time spent up to now is 334.6 secs Computing kpt #: 208 total cpu time spent up to now is 335.8 secs Computing kpt #: 209 total cpu time spent up to now is 336.9 secs Computing kpt #: 210 total cpu time spent up to now is 338.0 secs Computing kpt #: 211 total cpu time spent up to now is 339.1 secs Computing kpt #: 212 total cpu time spent up to now is 340.2 secs Computing kpt #: 213 total cpu time spent up to now is 341.4 secs Computing kpt #: 214 total cpu time spent up to now is 342.5 secs Computing kpt #: 215 total cpu time spent up to now is 343.6 secs Computing kpt #: 216 total cpu time spent up to now is 344.8 secs Computing kpt #: 217 total cpu time spent up to now is 345.9 secs Computing kpt #: 218 total cpu time spent up to now is 347.0 secs Computing kpt #: 219 total cpu time spent up to now is 348.0 secs Computing kpt #: 220 total cpu time spent up to now is 349.1 secs Computing kpt #: 221 total cpu time spent up to now is 350.1 secs Computing kpt #: 222 total cpu time spent up to now is 351.1 secs Computing kpt #: 223 total cpu time spent up to now is 352.1 secs Computing kpt #: 224 total cpu time spent up to now is 353.1 secs Computing kpt #: 225 total cpu time spent up to now is 354.1 secs Computing kpt #: 226 total cpu time spent up to now is 355.1 secs Computing kpt #: 227 total cpu time spent up to now is 356.1 secs Computing kpt #: 228 total cpu time spent up to now is 357.1 secs Computing kpt #: 229 total cpu time spent up to now is 358.1 secs Computing kpt #: 230 total cpu time spent up to now is 359.2 secs Computing kpt #: 231 total cpu time spent up to now is 360.2 secs Computing kpt #: 232 total cpu time spent up to now is 361.2 secs Computing kpt #: 233 total cpu time spent up to now is 362.2 secs Computing kpt #: 234 total cpu time spent up to now is 363.1 secs Computing kpt #: 235 total cpu time spent up to now is 364.2 secs Computing kpt #: 236 total cpu time spent up to now is 365.2 secs Computing kpt #: 237 total cpu time spent up to now is 366.3 secs Computing kpt #: 238 total cpu time spent up to now is 367.3 secs Computing kpt #: 239 total cpu time spent up to now is 368.3 secs Computing kpt #: 240 total cpu time spent up to now is 369.4 secs Computing kpt #: 241 total cpu time spent up to now is 370.5 secs Computing kpt #: 242 total cpu time spent up to now is 371.6 secs Computing kpt #: 243 total cpu time spent up to now is 372.6 secs Computing kpt #: 244 total cpu time spent up to now is 373.6 secs Computing kpt #: 245 total cpu time spent up to now is 374.7 secs Computing kpt #: 246 total cpu time spent up to now is 375.8 secs Computing kpt #: 247 total cpu time spent up to now is 376.9 secs Computing kpt #: 248 total cpu time spent up to now is 378.0 secs Computing kpt #: 249 total cpu time spent up to now is 379.2 secs Computing kpt #: 250 total cpu time spent up to now is 380.4 secs Computing kpt #: 251 total cpu time spent up to now is 381.7 secs Computing kpt #: 252 total cpu time spent up to now is 383.1 secs Computing kpt #: 253 total cpu time spent up to now is 384.3 secs Computing kpt #: 254 total cpu time spent up to now is 385.7 secs Computing kpt #: 255 total cpu time spent up to now is 387.4 secs Computing kpt #: 256 total cpu time spent up to now is 389.3 secs Computing kpt #: 257 total cpu time spent up to now is 390.7 secs Computing kpt #: 258 total cpu time spent up to now is 392.4 secs Computing kpt #: 259 total cpu time spent up to now is 394.2 secs Computing kpt #: 260 total cpu time spent up to now is 396.4 secs Computing kpt #: 261 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 398.7 secs Computing kpt #: 262 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 401.1 secs Computing kpt #: 263 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 403.5 secs Computing kpt #: 264 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 405.8 secs Computing kpt #: 265 total cpu time spent up to now is 407.9 secs Computing kpt #: 266 total cpu time spent up to now is 409.9 secs Computing kpt #: 267 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 412.3 secs Computing kpt #: 268 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 414.6 secs Computing kpt #: 269 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 417.7 secs Computing kpt #: 270 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 419.8 secs Computing kpt #: 271 total cpu time spent up to now is 420.9 secs Computing kpt #: 272 total cpu time spent up to now is 422.5 secs Computing kpt #: 273 total cpu time spent up to now is 423.6 secs Computing kpt #: 274 total cpu time spent up to now is 424.8 secs Computing kpt #: 275 total cpu time spent up to now is 426.8 secs Computing kpt #: 276 total cpu time spent up to now is 428.4 secs Computing kpt #: 277 total cpu time spent up to now is 429.5 secs Computing kpt #: 278 total cpu time spent up to now is 430.7 secs Computing kpt #: 279 total cpu time spent up to now is 431.9 secs Computing kpt #: 280 total cpu time spent up to now is 433.1 secs Computing kpt #: 281 total cpu time spent up to now is 434.3 secs Computing kpt #: 282 total cpu time spent up to now is 435.5 secs Computing kpt #: 283 total cpu time spent up to now is 436.7 secs Computing kpt #: 284 total cpu time spent up to now is 437.9 secs Computing kpt #: 285 total cpu time spent up to now is 439.1 secs Computing kpt #: 286 total cpu time spent up to now is 440.3 secs Computing kpt #: 287 total cpu time spent up to now is 441.5 secs Computing kpt #: 288 total cpu time spent up to now is 442.8 secs Computing kpt #: 289 total cpu time spent up to now is 444.0 secs Computing kpt #: 290 total cpu time spent up to now is 445.3 secs Computing kpt #: 291 total cpu time spent up to now is 446.5 secs Computing kpt #: 292 total cpu time spent up to now is 447.7 secs Computing kpt #: 293 total cpu time spent up to now is 448.9 secs Computing kpt #: 294 total cpu time spent up to now is 450.1 secs Computing kpt #: 295 total cpu time spent up to now is 451.4 secs Computing kpt #: 296 total cpu time spent up to now is 452.7 secs Computing kpt #: 297 total cpu time spent up to now is 454.0 secs Computing kpt #: 298 total cpu time spent up to now is 455.3 secs Computing kpt #: 299 total cpu time spent up to now is 456.8 secs Computing kpt #: 300 total cpu time spent up to now is 458.2 secs Computing kpt #: 301 total cpu time spent up to now is 459.8 secs Computing kpt #: 302 total cpu time spent up to now is 461.4 secs Computing kpt #: 303 total cpu time spent up to now is 462.8 secs Computing kpt #: 304 total cpu time spent up to now is 464.1 secs Computing kpt #: 305 total cpu time spent up to now is 465.4 secs Computing kpt #: 306 total cpu time spent up to now is 466.7 secs Computing kpt #: 307 total cpu time spent up to now is 468.0 secs Computing kpt #: 308 total cpu time spent up to now is 469.4 secs Computing kpt #: 309 total cpu time spent up to now is 470.7 secs Computing kpt #: 310 total cpu time spent up to now is 472.3 secs Computing kpt #: 311 total cpu time spent up to now is 473.7 secs Computing kpt #: 312 total cpu time spent up to now is 475.0 secs Computing kpt #: 313 total cpu time spent up to now is 476.7 secs Computing kpt #: 314 total cpu time spent up to now is 478.3 secs Computing kpt #: 315 total cpu time spent up to now is 479.6 secs Computing kpt #: 316 total cpu time spent up to now is 481.2 secs ethr = 3.13E-11, avg # of iterations = 55.0 total cpu time spent up to now is 481.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2423 PWs) bands (ev): -23.8687 -23.8687 -23.1812 -23.1812 -17.2627 -17.2627 -17.2600 -17.2600 -7.4759 -7.4759 -7.2368 -7.2368 -7.1600 -7.1600 -5.8685 -5.8685 -4.6153 -4.6153 -3.7458 -3.7458 -3.7397 -3.7397 1.2967 1.2967 1.3049 1.3049 1.7196 1.7196 1.7381 1.7381 3.4893 3.4893 7.7928 7.7928 9.5941 9.5941 12.2232 12.2232 12.2242 12.2242 k = 0.0125-0.0021-0.0018 ( 2423 PWs) bands (ev): -23.8686 -23.8686 -23.1813 -23.1813 -17.2627 -17.2627 -17.2601 -17.2601 -7.4814 -7.4708 -7.2438 -7.2308 -7.1601 -7.1601 -5.8686 -5.8662 -4.6156 -4.6156 -3.7457 -3.7457 -3.7396 -3.7396 1.2966 1.2968 1.3048 1.3050 1.7192 1.7194 1.7376 1.7379 3.4887 3.4889 7.7924 7.7924 9.5967 9.5967 12.2242 12.2243 12.2253 12.2253 k = 0.0250-0.0041-0.0036 ( 2419 PWs) bands (ev): -23.8681 -23.8681 -23.1817 -23.1817 -17.2629 -17.2628 -17.2602 -17.2602 -7.4874 -7.4661 -7.2516 -7.2256 -7.1603 -7.1602 -5.8665 -5.8617 -4.6165 -4.6165 -3.7454 -3.7454 -3.7393 -3.7393 1.2965 1.2969 1.3047 1.3053 1.7181 1.7184 1.7364 1.7369 3.4873 3.4876 7.7911 7.7911 9.6043 9.6045 12.2276 12.2277 12.2286 12.2287 k = 0.0375-0.0062-0.0054 ( 2417 PWs) bands (ev): -23.8673 -23.8673 -23.1823 -23.1823 -17.2631 -17.2631 -17.2603 -17.2603 -7.4939 -7.4620 -7.2603 -7.2215 -7.1607 -7.1605 -5.8622 -5.8551 -4.6181 -4.6180 -3.7450 -3.7450 -3.7389 -3.7388 1.2962 1.2967 1.3049 1.3058 1.7162 1.7167 1.7347 1.7354 3.4849 3.4854 7.7890 7.7891 9.6170 9.6173 12.2331 12.2332 12.2342 12.2343 k = 0.0500-0.0083-0.0072 ( 2417 PWs) bands (ev): -23.8662 -23.8662 -23.1832 -23.1832 -17.2635 -17.2635 -17.2604 -17.2604 -7.5007 -7.4585 -7.2697 -7.2182 -7.1613 -7.1609 -5.8557 -5.8464 -4.6203 -4.6202 -3.7446 -3.7446 -3.7381 -3.7381 1.2955 1.2961 1.3053 1.3066 1.7135 1.7142 1.7325 1.7333 3.4817 3.4822 7.7862 7.7863 9.6347 9.6350 12.2407 12.2408 12.2419 12.2421 k = 0.0625-0.0103-0.0090 ( 2415 PWs) bands (ev): -23.8648 -23.8648 -23.1843 -23.1843 -17.2642 -17.2642 -17.2605 -17.2605 -7.5079 -7.4555 -7.2798 -7.2159 -7.1620 -7.1614 -5.8471 -5.8357 -4.6230 -4.6229 -3.7441 -3.7441 -3.7371 -3.7370 1.2945 1.2952 1.3060 1.3077 1.7098 1.7109 1.7301 1.7310 3.4775 3.4782 7.7827 7.7828 9.6572 9.6576 12.2505 12.2505 12.2518 12.2521 k = 0.0750-0.0124-0.0108 ( 2417 PWs) bands (ev): -23.8631 -23.8631 -23.1857 -23.1857 -17.2650 -17.2650 -17.2604 -17.2604 -7.5155 -7.4533 -7.2903 -7.2143 -7.1630 -7.1620 -5.8364 -5.8231 -4.6264 -4.6262 -3.7437 -3.7437 -3.7356 -3.7356 1.2930 1.2937 1.3068 1.3089 1.7054 1.7069 1.7275 1.7284 3.4725 3.4734 7.7786 7.7787 9.6844 9.6848 12.2621 12.2621 12.2638 12.2642 k = 0.0875-0.0145-0.0126 ( 2413 PWs) bands (ev): -23.8611 -23.8611 -23.1873 -23.1873 -17.2661 -17.2661 -17.2604 -17.2604 -7.5235 -7.4518 -7.3011 -7.2136 -7.1641 -7.1627 -5.8237 -5.8088 -4.6303 -4.6301 -3.7434 -3.7434 -3.7339 -3.7338 1.2912 1.2919 1.3077 1.3101 1.7003 1.7021 1.7249 1.7258 3.4667 3.4677 7.7739 7.7741 9.7160 9.7166 12.2756 12.2757 12.2779 12.2785 k = 0.1000-0.0165-0.0144 ( 2409 PWs) bands (ev): -23.8588 -23.8588 -23.1891 -23.1891 -17.2673 -17.2673 -17.2603 -17.2603 -7.5317 -7.4512 -7.3119 -7.2135 -7.1654 -7.1635 -5.8092 -5.7927 -4.6347 -4.6345 -3.7432 -3.7431 -3.7318 -3.7317 1.2890 1.2898 1.3083 1.3111 1.6948 1.6970 1.7221 1.7230 3.4601 3.4612 7.7689 7.7690 9.7520 9.7526 12.2908 12.2910 12.2941 12.2948 k = 0.1125-0.0186-0.0162 ( 2409 PWs) bands (ev): -23.8563 -23.8563 -23.1912 -23.1912 -17.2687 -17.2687 -17.2601 -17.2601 -7.5402 -7.4516 -7.3225 -7.2142 -7.1669 -7.1643 -5.7929 -5.7751 -4.6397 -4.6395 -3.7430 -3.7429 -3.7293 -3.7292 1.2864 1.2873 1.3085 1.3116 1.6891 1.6916 1.7193 1.7202 3.4527 3.4539 7.7634 7.7636 9.7919 9.7927 12.3075 12.3078 12.3123 12.3130 k = 0.1250-0.0207-0.0180 ( 2408 PWs) bands (ev): -23.8535 -23.8534 -23.1935 -23.1935 -17.2703 -17.2702 -17.2599 -17.2599 -7.5490 -7.4534 -7.3325 -7.2155 -7.1684 -7.1652 -5.7750 -5.7560 -4.6451 -4.6449 -3.7430 -3.7428 -3.7266 -3.7265 1.2836 1.2845 1.3080 1.3113 1.6836 1.6864 1.7164 1.7172 3.4446 3.4460 7.7578 7.7579 9.8357 9.8365 12.3257 12.3260 12.3323 12.3331 k = 0.1375-0.0227-0.0197 ( 2408 PWs) bands (ev): -23.8504 -23.8504 -23.1960 -23.1960 -17.2720 -17.2719 -17.2597 -17.2597 -7.5581 -7.4566 -7.3417 -7.2174 -7.1701 -7.1662 -5.7556 -5.7356 -4.6511 -4.6509 -3.7431 -3.7428 -3.7236 -3.7235 1.2805 1.2815 1.3064 1.3100 1.6787 1.6817 1.7133 1.7142 3.4359 3.4373 7.7520 7.7521 9.8830 9.8839 12.3450 12.3454 12.3541 12.3550 k = 0.1500-0.0248-0.0215 ( 2406 PWs) bands (ev): -23.8470 -23.8470 -23.1987 -23.1987 -17.2738 -17.2737 -17.2594 -17.2594 -7.5673 -7.4616 -7.3497 -7.2199 -7.1717 -7.1673 -5.7347 -5.7140 -4.6575 -4.6572 -3.7432 -3.7429 -3.7203 -3.7202 1.2772 1.2782 1.3037 1.3074 1.6746 1.6778 1.7101 1.7110 3.4265 3.4281 7.7460 7.7462 9.9336 9.9346 12.3653 12.3658 12.3777 12.3786 k = 0.1625-0.0269-0.0233 ( 2403 PWs) bands (ev): -23.8435 -23.8435 -23.2016 -23.2016 -17.2757 -17.2757 -17.2592 -17.2592 -7.5767 -7.4683 -7.3564 -7.2229 -7.1733 -7.1684 -5.7127 -5.6914 -4.6643 -4.6640 -3.7435 -3.7430 -3.7169 -3.7168 1.2737 1.2747 1.2996 1.3034 1.6716 1.6748 1.7068 1.7077 3.4166 3.4182 7.7401 7.7403 9.9871 9.9882 12.3863 12.3869 12.4027 12.4038 k = 0.1750-0.0289-0.0251 ( 2409 PWs) bands (ev): -23.8397 -23.8397 -23.2047 -23.2046 -17.2777 -17.2777 -17.2589 -17.2589 -7.5862 -7.4767 -7.3616 -7.2263 -7.1750 -7.1695 -5.6895 -5.6678 -4.6715 -4.6711 -3.7438 -3.7433 -3.7132 -3.7131 1.2699 1.2710 1.2939 1.2978 1.6700 1.6732 1.7034 1.7043 3.4062 3.4079 7.7342 7.7344 10.0434 10.0446 12.4077 12.4084 12.4293 12.4303 k = 0.1875-0.0310-0.0269 ( 2411 PWs) bands (ev): -23.8358 -23.8358 -23.2079 -23.2079 -17.2798 -17.2798 -17.2586 -17.2586 -7.5957 -7.4867 -7.3656 -7.2301 -7.1765 -7.1707 -5.6654 -5.6434 -4.6790 -4.6787 -3.7443 -3.7437 -3.7094 -3.7093 1.2659 1.2670 1.2866 1.2904 1.6699 1.6729 1.6999 1.7009 3.3954 3.3971 7.7285 7.7286 10.1021 10.1034 12.4291 12.4299 12.4571 12.4582 k = 0.2000-0.0331-0.0287 ( 2413 PWs) bands (ev): -23.8316 -23.8316 -23.2113 -23.2113 -17.2820 -17.2820 -17.2583 -17.2583 -7.6053 -7.4980 -7.3683 -7.2343 -7.1780 -7.1720 -5.6404 -5.6184 -4.6869 -4.6865 -3.7450 -3.7443 -3.7054 -3.7053 1.2615 1.2626 1.2779 1.2816 1.6713 1.6741 1.6963 1.6975 3.3842 3.3860 7.7229 7.7230 10.1628 10.1642 12.4503 12.4512 12.4862 12.4873 k = 0.2125-0.0351-0.0305 ( 2415 PWs) bands (ev): -23.8273 -23.8273 -23.2148 -23.2148 -17.2843 -17.2842 -17.2580 -17.2580 -7.6149 -7.5102 -7.3701 -7.2387 -7.1795 -7.1732 -5.6148 -5.5927 -4.6950 -4.6946 -3.7457 -3.7449 -3.7013 -3.7012 1.2562 1.2573 1.2683 1.2718 1.6743 1.6766 1.6928 1.6942 3.3727 3.3745 7.7175 7.7176 10.2253 10.2268 12.4707 12.4718 12.5162 12.5174 k = 0.2250-0.0372-0.0323 ( 2417 PWs) bands (ev): -23.8229 -23.8229 -23.2185 -23.2185 -17.2866 -17.2865 -17.2576 -17.2576 -7.6244 -7.5232 -7.3712 -7.2433 -7.1809 -7.1745 -5.5886 -5.5667 -4.7034 -4.7030 -3.7466 -3.7457 -3.6971 -3.6970 1.2482 1.2497 1.2598 1.2627 1.6785 1.6798 1.6894 1.6916 3.3609 3.3628 7.7124 7.7125 10.2893 10.2909 12.4901 12.4913 12.5472 12.5483 k = 0.2375-0.0393-0.0341 ( 2416 PWs) bands (ev): -23.8184 -23.8184 -23.2222 -23.2222 -17.2889 -17.2888 -17.2573 -17.2573 -7.6338 -7.5365 -7.3717 -7.2481 -7.1822 -7.1758 -5.5619 -5.5403 -4.7121 -4.7117 -3.7476 -3.7466 -3.6929 -3.6928 1.2363 1.2383 1.2538 1.2559 1.6815 1.6822 1.6880 1.6920 3.3490 3.3509 7.7076 7.7076 10.3544 10.3561 12.5079 12.5093 12.5788 12.5800 k = 0.2500-0.0414-0.0359 ( 2416 PWs) bands (ev): -23.8137 -23.8137 -23.2261 -23.2261 -17.2912 -17.2911 -17.2570 -17.2570 -7.6430 -7.5500 -7.3718 -7.2530 -7.1835 -7.1771 -5.5350 -5.5138 -4.7209 -4.7205 -3.7488 -3.7477 -3.6886 -3.6885 1.2220 1.2241 1.2490 1.2508 1.6797 1.6804 1.6932 1.6969 3.3370 3.3389 7.7030 7.7030 10.4202 10.4220 12.5240 12.5255 12.6109 12.6121 k = 0.2625-0.0434-0.0377 ( 2413 PWs) bands (ev): -23.8090 -23.8090 -23.2300 -23.2300 -17.2935 -17.2935 -17.2566 -17.2566 -7.6521 -7.5637 -7.3716 -7.2580 -7.1847 -7.1783 -5.5079 -5.4872 -4.7299 -4.7295 -3.7501 -3.7489 -3.6842 -3.6841 1.2064 1.2084 1.2446 1.2463 1.6766 1.6769 1.7010 1.7041 3.3250 3.3270 7.6987 7.6987 10.4865 10.4884 12.5378 12.5395 12.6434 12.6446 k = 0.2750-0.0455-0.0395 ( 2411 PWs) bands (ev): -23.8043 -23.8043 -23.2339 -23.2339 -17.2958 -17.2958 -17.2563 -17.2563 -7.6608 -7.5772 -7.3711 -7.2630 -7.1858 -7.1796 -5.4808 -5.4606 -4.7391 -4.7387 -3.7515 -3.7502 -3.6800 -3.6799 1.1899 1.1918 1.2405 1.2420 1.6732 1.6734 1.7099 1.7125 3.3131 3.3150 7.6948 7.6948 10.5528 10.5548 12.5493 12.5511 12.6761 12.6772 k = 0.2875-0.0476-0.0413 ( 2413 PWs) bands (ev): -23.7995 -23.7995 -23.2379 -23.2379 -17.2981 -17.2981 -17.2560 -17.2560 -7.6693 -7.5905 -7.3703 -7.2680 -7.1869 -7.1809 -5.4538 -5.4342 -4.7483 -4.7480 -3.7531 -3.7517 -3.6757 -3.6756 1.1729 1.1746 1.2365 1.2379 1.6697 1.6698 1.7193 1.7216 3.3013 3.3032 7.6911 7.6911 10.6188 10.6209 12.5582 12.5601 12.7087 12.7098 k = 0.3000-0.0496-0.0431 ( 2415 PWs) bands (ev): -23.7948 -23.7948 -23.2419 -23.2419 -17.3003 -17.3003 -17.2557 -17.2557 -7.6775 -7.6036 -7.3694 -7.2730 -7.1879 -7.1821 -5.4270 -5.4081 -4.7577 -4.7574 -3.7547 -3.7533 -3.6715 -3.6714 1.1556 1.1571 1.2326 1.2340 1.6662 1.6663 1.7292 1.7313 3.2897 3.2915 7.6877 7.6878 10.6841 10.6862 12.5646 12.5665 12.7410 12.7421 k = 0.3125-0.0517-0.0449 ( 2414 PWs) bands (ev): -23.7901 -23.7901 -23.2458 -23.2458 -17.3025 -17.3025 -17.2553 -17.2553 -7.6853 -7.6162 -7.3683 -7.2779 -7.1888 -7.1833 -5.4006 -5.3824 -4.7671 -4.7669 -3.7565 -3.7550 -3.6674 -3.6673 1.1383 1.1396 1.2289 1.2302 1.6629 1.6629 1.7394 1.7411 3.2784 3.2801 7.6847 7.6847 10.7482 10.7505 12.5684 12.5705 12.7728 12.7739 k = 0.3250-0.0538-0.0467 ( 2416 PWs) bands (ev): -23.7855 -23.7855 -23.2497 -23.2497 -17.3046 -17.3046 -17.2550 -17.2550 -7.6926 -7.6285 -7.3671 -7.2828 -7.1897 -7.1845 -5.3746 -5.3572 -4.7765 -4.7764 -3.7583 -3.7567 -3.6634 -3.6634 1.1212 1.1223 1.2253 1.2265 1.6596 1.6596 1.7496 1.7511 3.2674 3.2691 7.6819 7.6820 10.8109 10.8132 12.5700 12.5722 12.8040 12.8050 k = 0.3375-0.0558-0.0485 ( 2416 PWs) bands (ev): -23.7810 -23.7810 -23.2535 -23.2535 -17.3066 -17.3066 -17.2547 -17.2547 -7.6995 -7.6403 -7.3658 -7.2875 -7.1905 -7.1856 -5.3492 -5.3327 -4.7860 -4.7859 -3.7601 -3.7585 -3.6596 -3.6595 1.1045 1.1055 1.2218 1.2230 1.6565 1.6565 1.7597 1.7610 3.2568 3.2585 7.6794 7.6795 10.8716 10.8739 12.5696 12.5718 12.8342 12.8352 k = 0.3500-0.0579-0.0503 ( 2414 PWs) bands (ev): -23.7767 -23.7767 -23.2572 -23.2572 -17.3086 -17.3085 -17.2545 -17.2545 -7.7059 -7.6515 -7.3643 -7.2921 -7.1912 -7.1866 -5.3245 -5.3089 -4.7954 -4.7954 -3.7620 -3.7604 -3.6559 -3.6559 1.0883 1.0892 1.2186 1.2196 1.6535 1.6535 1.7696 1.7708 3.2467 3.2483 7.6773 7.6774 10.9300 10.9323 12.5674 12.5696 12.8633 12.8643 k = 0.3625-0.0600-0.0521 ( 2418 PWs) bands (ev): -23.7725 -23.7725 -23.2607 -23.2607 -17.3104 -17.3104 -17.2542 -17.2542 -7.7117 -7.6621 -7.3627 -7.2967 -7.1919 -7.1877 -5.3006 -5.2861 -4.8048 -4.8047 -3.7639 -3.7623 -3.6525 -3.6524 1.0729 1.0736 1.2155 1.2165 1.6507 1.6507 1.7791 1.7801 3.2372 3.2387 7.6753 7.6754 10.9856 10.9880 12.5639 12.5661 12.8911 12.8920 k = 0.3750-0.0620-0.0539 ( 2424 PWs) bands (ev): -23.7686 -23.7686 -23.2641 -23.2641 -17.3121 -17.3121 -17.2539 -17.2539 -7.7170 -7.6721 -7.3610 -7.3011 -7.1925 -7.1886 -5.2778 -5.2642 -4.8141 -4.8139 -3.7657 -3.7642 -3.6492 -3.6492 1.0583 1.0589 1.2126 1.2135 1.6481 1.6481 1.7882 1.7891 3.2283 3.2297 7.6736 7.6737 11.0381 11.0404 12.5594 12.5616 12.9173 12.9181 k = 0.3875-0.0641-0.0557 ( 2420 PWs) bands (ev): -23.7649 -23.7649 -23.2672 -23.2672 -17.3137 -17.3136 -17.2537 -17.2537 -7.7216 -7.6814 -7.3592 -7.3054 -7.1931 -7.1895 -5.2560 -5.2436 -4.8232 -4.8229 -3.7675 -3.7660 -3.6462 -3.6462 1.0448 1.0453 1.2100 1.2108 1.6458 1.6458 1.7967 1.7974 3.2200 3.2213 7.6722 7.6722 11.0871 11.0893 12.5543 12.5563 12.9418 12.9425 k = 0.4000-0.0662-0.0574 ( 2416 PWs) bands (ev): -23.7615 -23.7615 -23.2702 -23.2702 -17.3151 -17.3151 -17.2535 -17.2535 -7.7257 -7.6901 -7.3573 -7.3095 -7.1935 -7.1904 -5.2356 -5.2242 -4.8320 -4.8316 -3.7691 -3.7677 -3.6435 -3.6434 1.0323 1.0328 1.2076 1.2083 1.6436 1.6436 1.8046 1.8052 3.2125 3.2137 7.6709 7.6710 11.1321 11.1342 12.5488 12.5507 12.9643 12.9650 k = 0.4125-0.0682-0.0592 ( 2413 PWs) bands (ev): -23.7584 -23.7584 -23.2728 -23.2728 -17.3164 -17.3163 -17.2533 -17.2533 -7.7290 -7.6980 -7.3552 -7.3135 -7.1939 -7.1911 -5.2166 -5.2064 -4.8405 -4.8400 -3.7707 -3.7694 -3.6410 -3.6410 1.0211 1.0215 1.2054 1.2061 1.6417 1.6417 1.8117 1.8122 3.2058 3.2068 7.6699 7.6699 11.1728 11.1747 12.5432 12.5450 12.9847 12.9853 k = 0.4250-0.0703-0.0610 ( 2415 PWs) bands (ev): -23.7556 -23.7556 -23.2752 -23.2752 -17.3175 -17.3175 -17.2531 -17.2531 -7.7317 -7.7052 -7.3531 -7.3174 -7.1942 -7.1918 -5.1992 -5.1903 -4.8484 -4.8478 -3.7720 -3.7709 -3.6388 -3.6388 1.0112 1.0115 1.2035 1.2041 1.6400 1.6401 1.8180 1.8184 3.1999 3.2007 7.6690 7.6690 11.2088 11.2106 12.5378 12.5395 13.0027 13.0032 k = 0.4375-0.0724-0.0628 ( 2415 PWs) bands (ev): -23.7532 -23.7532 -23.2773 -23.2773 -17.3185 -17.3185 -17.2530 -17.2530 -7.7337 -7.7117 -7.3508 -7.3211 -7.1944 -7.1924 -5.1837 -5.1761 -4.8557 -4.8551 -3.7732 -3.7723 -3.6370 -3.6369 1.0027 1.0029 1.2019 1.2024 1.6386 1.6386 1.8234 1.8238 3.1948 3.1955 7.6682 7.6683 11.2400 11.2415 12.5329 12.5344 13.0182 13.0187 k = 0.4500-0.0744-0.0646 ( 2414 PWs) bands (ev): -23.7512 -23.7512 -23.2790 -23.2790 -17.3193 -17.3193 -17.2529 -17.2529 -7.7349 -7.7174 -7.3484 -7.3246 -7.1946 -7.1930 -5.1704 -5.1641 -4.8621 -4.8615 -3.7742 -3.7734 -3.6354 -3.6354 0.9956 0.9958 1.2006 1.2010 1.6374 1.6375 1.8280 1.8282 3.1906 3.1912 7.6676 7.6677 11.2658 11.2671 12.5287 12.5299 13.0312 13.0315 k = 0.4625-0.0765-0.0664 ( 2412 PWs) bands (ev): -23.7497 -23.7497 -23.2803 -23.2803 -17.3199 -17.3199 -17.2528 -17.2528 -7.7354 -7.7223 -7.3459 -7.3281 -7.1946 -7.1934 -5.1594 -5.1546 -4.8673 -4.8668 -3.7750 -3.7744 -3.6342 -3.6342 0.9901 0.9902 1.1996 1.1999 1.6365 1.6366 1.8315 1.8317 3.1873 3.1878 7.6672 7.6673 11.2863 11.2873 12.5252 12.5262 13.0414 13.0416 k = 0.4750-0.0786-0.0682 ( 2416 PWs) bands (ev): -23.7485 -23.7485 -23.2813 -23.2813 -17.3203 -17.3203 -17.2527 -17.2527 -7.7352 -7.7264 -7.3432 -7.3314 -7.1946 -7.1938 -5.1511 -5.1479 -4.8713 -4.8709 -3.7756 -3.7751 -3.6333 -3.6333 0.9861 0.9862 1.1988 1.1990 1.6359 1.6359 1.8341 1.8343 3.1850 3.1853 7.6669 7.6669 11.3011 11.3017 12.5227 12.5233 13.0487 13.0489 k = 0.4875-0.0806-0.0700 ( 2416 PWs) bands (ev): -23.7478 -23.7478 -23.2819 -23.2819 -17.3206 -17.3206 -17.2527 -17.2527 -7.7342 -7.7298 -7.3405 -7.3345 -7.1945 -7.1941 -5.1457 -5.1440 -4.8737 -4.8735 -3.7758 -3.7756 -3.6328 -3.6328 0.9837 0.9837 1.1984 1.1985 1.6355 1.6355 1.8357 1.8358 3.1836 3.1838 7.6668 7.6668 11.3101 11.3104 12.5212 12.5215 13.0532 13.0533 k = 0.5000-0.0827-0.0718 ( 2414 PWs) bands (ev): -23.7476 -23.7476 -23.2821 -23.2821 -17.3207 -17.3207 -17.2527 -17.2527 -7.7324 -7.7324 -7.3376 -7.3376 -7.1944 -7.1944 -5.1433 -5.1433 -4.8744 -4.8744 -3.7759 -3.7759 -3.6326 -3.6326 0.9829 0.9829 1.1983 1.1983 1.6354 1.6354 1.8362 1.8362 3.1832 3.1832 7.6667 7.6667 11.3132 11.3132 12.5208 12.5208 13.0547 13.0547 k = 0.5000-0.0827-0.0718 ( 2414 PWs) bands (ev): -23.7476 -23.7476 -23.2821 -23.2821 -17.3207 -17.3207 -17.2527 -17.2527 -7.7324 -7.7324 -7.3376 -7.3376 -7.1944 -7.1944 -5.1433 -5.1433 -4.8744 -4.8744 -3.7759 -3.7759 -3.6326 -3.6326 0.9829 0.9829 1.1983 1.1983 1.6354 1.6354 1.8362 1.8362 3.1832 3.1832 7.6667 7.6667 11.3132 11.3132 12.5208 12.5208 13.0547 13.0547 k = 0.5000-0.0742-0.0816 ( 2418 PWs) bands (ev): -23.7476 -23.7476 -23.2821 -23.2821 -17.3208 -17.3207 -17.2528 -17.2527 -7.7322 -7.7315 -7.3382 -7.3371 -7.1950 -7.1941 -5.1438 -5.1437 -4.8747 -4.8744 -3.7768 -3.7760 -3.6326 -3.6317 0.9823 0.9829 1.1988 1.1991 1.6344 1.6351 1.8365 1.8371 3.1832 3.1834 7.6666 7.6667 11.3139 11.3140 12.5219 12.5220 13.0547 13.0551 k = 0.5000-0.0657-0.0914 ( 2416 PWs) bands (ev): -23.7475 -23.7475 -23.2820 -23.2820 -17.3210 -17.3208 -17.2532 -17.2530 -7.7311 -7.7295 -7.3390 -7.3369 -7.1959 -7.1941 -5.1451 -5.1449 -4.8751 -4.8747 -3.7788 -3.7773 -3.6317 -3.6299 0.9812 0.9824 1.2006 1.2013 1.6323 1.6335 1.8378 1.8391 3.1835 3.1839 7.6664 7.6667 11.3160 11.3164 12.5251 12.5254 13.0550 13.0557 k = 0.5000-0.0572-0.1011 ( 2416 PWs) bands (ev): -23.7473 -23.7473 -23.2819 -23.2819 -17.3212 -17.3209 -17.2538 -17.2535 -7.7289 -7.7265 -7.3400 -7.3368 -7.1970 -7.1944 -5.1474 -5.1471 -4.8757 -4.8751 -3.7817 -3.7796 -3.6299 -3.6273 0.9795 0.9813 1.2037 1.2046 1.6290 1.6308 1.8401 1.8421 3.1840 3.1847 7.6662 7.6666 11.3197 11.3202 12.5305 12.5310 13.0557 13.0568 k = 0.5000-0.0487-0.1109 ( 2418 PWs) bands (ev): -23.7470 -23.7470 -23.2817 -23.2817 -17.3215 -17.3212 -17.2545 -17.2541 -7.7257 -7.7225 -7.3411 -7.3369 -7.1985 -7.1949 -5.1504 -5.1501 -4.8766 -4.8757 -3.7854 -3.7827 -3.6274 -3.6241 0.9773 0.9797 1.2080 1.2091 1.6248 1.6272 1.8434 1.8460 3.1848 3.1856 7.6659 7.6664 11.3249 11.3255 12.5380 12.5386 13.0570 13.0584 k = 0.5000-0.0402-0.1207 ( 2430 PWs) bands (ev): -23.7467 -23.7467 -23.2815 -23.2815 -17.3219 -17.3215 -17.2555 -17.2550 -7.7215 -7.7176 -7.3425 -7.3372 -7.2002 -7.1958 -5.1544 -5.1540 -4.8776 -4.8766 -3.7898 -3.7867 -3.6243 -3.6204 0.9747 0.9777 1.2133 1.2146 1.6198 1.6227 1.8475 1.8506 3.1859 3.1869 7.6655 7.6661 11.3314 11.3322 12.5474 12.5483 13.0588 13.0607 k = 0.5000-0.0318-0.1305 ( 2430 PWs) bands (ev): -23.7463 -23.7463 -23.2813 -23.2813 -17.3224 -17.3219 -17.2566 -17.2560 -7.7165 -7.7118 -7.3440 -7.3376 -7.2022 -7.1970 -5.1590 -5.1586 -4.8789 -4.8777 -3.7947 -3.7912 -3.6208 -3.6163 0.9717 0.9754 1.2196 1.2210 1.6143 1.6177 1.8524 1.8559 3.1873 3.1885 7.6648 7.6656 11.3394 11.3403 12.5588 12.5598 13.0615 13.0637 k = 0.5000-0.0233-0.1403 ( 2420 PWs) bands (ev): -23.7459 -23.7459 -23.2810 -23.2810 -17.3229 -17.3223 -17.2579 -17.2573 -7.7106 -7.7050 -7.3456 -7.3383 -7.2045 -7.1984 -5.1645 -5.1640 -4.8803 -4.8790 -3.7999 -3.7961 -3.6169 -3.6120 0.9685 0.9728 1.2267 1.2281 1.6086 1.6124 1.8578 1.8617 3.1891 3.1904 7.6640 7.6649 11.3487 11.3498 12.5719 12.5731 13.0653 13.0678 k = 0.5000-0.0148-0.1500 ( 2426 PWs) bands (ev): -23.7454 -23.7454 -23.2806 -23.2806 -17.3235 -17.3228 -17.2594 -17.2587 -7.7039 -7.6976 -7.3474 -7.3391 -7.2071 -7.2001 -5.1706 -5.1702 -4.8819 -4.8805 -3.8054 -3.8013 -3.6129 -3.6076 0.9650 0.9700 1.2345 1.2358 1.6028 1.6069 1.8636 1.8679 3.1912 3.1927 7.6629 7.6639 11.3593 11.3605 12.5866 12.5879 13.0703 13.0731 k = 0.5000-0.0063-0.1598 ( 2430 PWs) bands (ev): -23.7448 -23.7448 -23.2802 -23.2802 -17.3242 -17.3234 -17.2611 -17.2602 -7.6966 -7.6894 -7.3493 -7.3401 -7.2100 -7.2021 -5.1775 -5.1771 -4.8837 -4.8822 -3.8110 -3.8067 -3.6089 -3.6032 0.9613 0.9671 1.2427 1.2439 1.5972 1.6017 1.8699 1.8745 3.1937 3.1953 7.6615 7.6626 11.3711 11.3724 12.6026 12.6041 13.0766 13.0798 k = 0.5000 0.0022-0.1696 ( 2428 PWs) bands (ev): -23.7442 -23.7442 -23.2797 -23.2797 -17.3249 -17.3240 -17.2629 -17.2619 -7.6887 -7.6807 -7.3513 -7.3412 -7.2131 -7.2044 -5.1849 -5.1845 -4.8857 -4.8841 -3.8165 -3.8121 -3.6048 -3.5988 0.9576 0.9640 1.2512 1.2523 1.5922 1.5968 1.8764 1.8813 3.1966 3.1984 7.6596 7.6608 11.3840 11.3854 12.6198 12.6215 13.0846 13.0880 k = 0.5000 0.0107-0.1794 ( 2428 PWs) bands (ev): -23.7435 -23.7435 -23.2792 -23.2792 -17.3256 -17.3246 -17.2649 -17.2638 -7.6803 -7.6715 -7.3535 -7.3425 -7.2165 -7.2070 -5.1928 -5.1926 -4.8879 -4.8862 -3.8220 -3.8174 -3.6008 -3.5945 0.9539 0.9610 1.2597 1.2608 1.5879 1.5926 1.8832 1.8882 3.1999 3.2019 7.6574 7.6587 11.3980 11.3995 12.6380 12.6398 13.0944 13.0980 k = 0.5000 0.0192-0.1892 ( 2426 PWs) bands (ev): -23.7428 -23.7428 -23.2787 -23.2787 -17.3264 -17.3253 -17.2669 -17.2658 -7.6716 -7.6619 -7.3557 -7.3439 -7.2201 -7.2098 -5.2013 -5.2011 -4.8903 -4.8886 -3.8273 -3.8226 -3.5970 -3.5905 0.9502 0.9580 1.2678 1.2691 1.5847 1.5893 1.8902 1.8954 3.2037 3.2059 7.6546 7.6560 11.4130 11.4146 12.6568 12.6588 13.1061 13.1100 k = 0.5000 0.0277-0.1989 ( 2428 PWs) bands (ev): -23.7421 -23.7421 -23.2781 -23.2781 -17.3272 -17.3260 -17.2691 -17.2679 -7.6627 -7.6522 -7.3579 -7.3454 -7.2240 -7.2129 -5.2102 -5.2100 -4.8928 -4.8911 -3.8323 -3.8275 -3.5934 -3.5866 0.9466 0.9551 1.2755 1.2773 1.5827 1.5871 1.8973 1.9026 3.2081 3.2103 7.6512 7.6527 11.4289 11.4306 12.6761 12.6783 13.1198 13.1240 k = 0.5000 0.0362-0.2087 ( 2428 PWs) bands (ev): -23.7413 -23.7413 -23.2774 -23.2774 -17.3280 -17.3268 -17.2714 -17.2701 -7.6536 -7.6423 -7.3602 -7.3471 -7.2281 -7.2163 -5.2196 -5.2192 -4.8955 -4.8939 -3.8370 -3.8321 -3.5901 -3.5831 0.9431 0.9523 1.2825 1.2850 1.5822 1.5864 1.9045 1.9099 3.2129 3.2153 7.6472 7.6487 11.4456 11.4474 12.6956 12.6980 13.1358 13.1401 k = 0.5000 0.0447-0.2185 ( 2420 PWs) bands (ev): -23.7405 -23.7405 -23.2767 -23.2767 -17.3288 -17.3275 -17.2738 -17.2724 -7.6447 -7.6326 -7.3624 -7.3488 -7.2325 -7.2200 -5.2292 -5.2286 -4.8983 -4.8969 -3.8413 -3.8364 -3.5869 -3.5798 0.9400 0.9498 1.2886 1.2920 1.5834 1.5872 1.9118 1.9173 3.2184 3.2208 7.6425 7.6441 11.4631 11.4650 12.7151 12.7176 13.1539 13.1583 k = 0.5000 0.0532-0.2283 ( 2418 PWs) bands (ev): -23.7397 -23.7397 -23.2759 -23.2759 -17.3296 -17.3282 -17.2763 -17.2748 -7.6359 -7.6231 -7.3645 -7.3506 -7.2371 -7.2238 -5.2390 -5.2382 -4.9014 -4.9000 -3.8452 -3.8402 -3.5841 -3.5768 0.9371 0.9475 1.2938 1.2981 1.5865 1.5898 1.9191 1.9247 3.2244 3.2269 7.6371 7.6388 11.4813 11.4832 12.7344 12.7370 13.1743 13.1788 k = 0.5000 0.0616-0.2380 ( 2420 PWs) bands (ev): -23.7389 -23.7389 -23.2751 -23.2751 -17.3304 -17.3290 -17.2788 -17.2772 -7.6276 -7.6141 -7.3665 -7.3524 -7.2419 -7.2280 -5.2490 -5.2479 -4.9046 -4.9034 -3.8486 -3.8435 -3.5816 -3.5741 0.9346 0.9456 1.2979 1.3033 1.5914 1.5942 1.9265 1.9321 3.2310 3.2336 7.6309 7.6326 11.5002 11.5021 12.7532 12.7559 13.1968 13.2014 k = 0.5000 0.0701-0.2478 ( 2420 PWs) bands (ev): -23.7381 -23.7381 -23.2742 -23.2742 -17.3312 -17.3297 -17.2813 -17.2797 -7.6198 -7.6057 -7.3682 -7.3543 -7.2470 -7.2323 -5.2590 -5.2576 -4.9079 -4.9070 -3.8515 -3.8463 -3.5794 -3.5717 0.9325 0.9440 1.3010 1.3074 1.5982 1.6005 1.9338 1.9394 3.2382 3.2409 7.6239 7.6257 11.5196 11.5215 12.7713 12.7742 13.2215 13.2260 k = 0.5000 0.0786-0.2576 ( 2418 PWs) bands (ev): -23.7373 -23.7373 -23.2733 -23.2733 -17.3320 -17.3304 -17.2839 -17.2822 -7.6127 -7.5981 -7.3697 -7.3561 -7.2521 -7.2368 -5.2689 -5.2673 -4.9115 -4.9108 -3.8538 -3.8484 -3.5774 -3.5697 0.9310 0.9430 1.3032 1.3106 1.6068 1.6088 1.9412 1.9468 3.2460 3.2488 7.6161 7.6179 11.5395 11.5414 12.7887 12.7916 13.2481 13.2526 k = 0.5000 0.0871-0.2674 ( 2414 PWs) bands (ev): -23.7365 -23.7365 -23.2723 -23.2723 -17.3327 -17.3311 -17.2865 -17.2848 -7.6065 -7.5915 -7.3709 -7.3579 -7.2575 -7.2415 -5.2788 -5.2768 -4.9153 -4.9147 -3.8555 -3.8500 -3.5757 -3.5679 0.9300 0.9424 1.3044 1.3128 1.6171 1.6187 1.9485 1.9541 3.2545 3.2574 7.6074 7.6093 11.5598 11.5617 12.8050 12.8080 13.2766 13.2810 k = 0.5000 0.0956-0.2772 ( 2412 PWs) bands (ev): -23.7357 -23.7357 -23.2713 -23.2712 -17.3334 -17.3317 -17.2891 -17.2873 -7.6013 -7.5860 -7.3717 -7.3598 -7.2629 -7.2463 -5.2885 -5.2861 -4.9193 -4.9187 -3.8566 -3.8508 -3.5743 -3.5664 0.9297 0.9425 1.3049 1.3141 1.6288 1.6304 1.9558 1.9613 3.2637 3.2665 7.5979 7.5998 11.5806 11.5824 12.8203 12.8233 13.3068 13.3110 k = 0.5000 0.1041-0.2869 ( 2412 PWs) bands (ev): -23.7349 -23.7349 -23.2702 -23.2702 -17.3341 -17.3323 -17.2917 -17.2898 -7.5972 -7.5818 -7.3722 -7.3616 -7.2685 -7.2513 -5.2979 -5.2951 -4.9237 -4.9227 -3.8569 -3.8509 -3.5732 -3.5652 0.9302 0.9432 1.3048 1.3148 1.6418 1.6435 1.9631 1.9685 3.2734 3.2763 7.5875 7.5895 11.6017 11.6035 12.8343 12.8373 13.3385 13.3426 k = 0.5000 0.1126-0.2967 ( 2410 PWs) bands (ev): -23.7342 -23.7342 -23.2690 -23.2690 -17.3346 -17.3328 -17.2943 -17.2923 -7.5942 -7.5789 -7.3724 -7.3635 -7.2741 -7.2563 -5.3070 -5.3038 -4.9283 -4.9268 -3.8566 -3.8503 -3.5722 -3.5642 0.9314 0.9447 1.3043 1.3149 1.6559 1.6579 1.9702 1.9756 3.2838 3.2867 7.5763 7.5783 11.6231 11.6248 12.8469 12.8500 13.3715 13.3755 k = 0.5000 0.1211-0.3065 ( 2410 PWs) bands (ev): -23.7335 -23.7335 -23.2678 -23.2678 -17.3352 -17.3333 -17.2968 -17.2948 -7.5926 -7.5774 -7.3723 -7.3656 -7.2797 -7.2613 -5.3157 -5.3121 -4.9331 -4.9310 -3.8555 -3.8489 -3.5715 -3.5635 0.9335 0.9469 1.3034 1.3145 1.6710 1.6732 1.9773 1.9827 3.2948 3.2978 7.5642 7.5662 11.6447 11.6464 12.8583 12.8613 13.4057 13.4094 k = 0.5000 0.1296-0.3163 ( 2414 PWs) bands (ev): -23.7329 -23.7329 -23.2666 -23.2666 -17.3357 -17.3337 -17.2992 -17.2972 -7.5922 -7.5773 -7.3723 -7.3678 -7.2853 -7.2663 -5.3241 -5.3200 -4.9380 -4.9353 -3.8537 -3.8468 -3.5710 -3.5629 0.9364 0.9500 1.3023 1.3139 1.6869 1.6893 1.9843 1.9896 3.3064 3.3094 7.5513 7.5533 11.6666 11.6682 12.8683 12.8712 13.4408 13.4443 k = 0.5000 0.1381-0.3261 ( 2414 PWs) bands (ev): -23.7322 -23.7322 -23.2653 -23.2653 -17.3361 -17.3340 -17.3016 -17.2995 -7.5931 -7.5784 -7.3725 -7.3700 -7.2908 -7.2713 -5.3320 -5.3275 -4.9430 -4.9396 -3.8511 -3.8438 -3.5706 -3.5626 0.9403 0.9539 1.3011 1.3130 1.7035 1.7061 1.9912 1.9964 3.3186 3.3215 7.5376 7.5397 11.6886 11.6901 12.8769 12.8798 13.4766 13.4799 k = 0.5000 0.1466-0.3358 ( 2414 PWs) bands (ev): -23.7317 -23.7317 -23.2640 -23.2639 -17.3364 -17.3343 -17.3039 -17.3018 -7.5953 -7.5808 -7.3743 -7.3714 -7.2961 -7.2761 -5.3396 -5.3346 -4.9482 -4.9440 -3.8476 -3.8399 -3.5704 -3.5624 0.9451 0.9588 1.2998 1.3119 1.7205 1.7233 1.9980 2.0031 3.3314 3.3343 7.5232 7.5252 11.7107 11.7121 12.8844 12.8872 13.5129 13.5159 k = 0.5000 0.1550-0.3456 ( 2412 PWs) bands (ev): -23.7311 -23.7311 -23.2626 -23.2626 -17.3367 -17.3345 -17.3062 -17.3040 -7.5986 -7.5844 -7.3775 -7.3722 -7.3011 -7.2808 -5.3467 -5.3412 -4.9533 -4.9483 -3.8434 -3.8353 -3.5702 -3.5623 0.9509 0.9646 1.2985 1.3108 1.7380 1.7409 2.0047 2.0097 3.3447 3.3476 7.5080 7.5101 11.7328 11.7341 12.8908 12.8935 13.5495 13.5522 k = 0.5000 0.1635-0.3554 ( 2410 PWs) bands (ev): -23.7307 -23.7307 -23.2612 -23.2612 -17.3369 -17.3347 -17.3083 -17.3061 -7.6031 -7.5889 -7.3814 -7.3734 -7.3059 -7.2853 -5.3535 -5.3475 -4.9584 -4.9526 -3.8383 -3.8298 -3.5702 -3.5623 0.9577 0.9713 1.2973 1.3096 1.7557 1.7587 2.0112 2.0161 3.3585 3.3614 7.4922 7.4943 11.7548 11.7560 12.8964 12.8990 13.5860 13.5885 k = 0.5000 0.1720-0.3652 ( 2410 PWs) bands (ev): -23.7302 -23.7302 -23.2597 -23.2597 -17.3370 -17.3348 -17.3104 -17.3081 -7.6086 -7.5945 -7.3859 -7.3753 -7.3104 -7.2898 -5.3600 -5.3535 -4.9634 -4.9567 -3.8324 -3.8235 -3.5702 -3.5624 0.9655 0.9790 1.2962 1.3085 1.7735 1.7767 2.0176 2.0224 3.3727 3.3756 7.4757 7.4778 11.7766 11.7777 12.9013 12.9037 13.6224 13.6246 k = 0.5000 0.1805-0.3750 ( 2410 PWs) bands (ev): -23.7299 -23.7299 -23.2582 -23.2582 -17.3370 -17.3348 -17.3123 -17.3100 -7.6150 -7.6009 -7.3910 -7.3781 -7.3145 -7.2942 -5.3663 -5.3591 -4.9682 -4.9605 -3.8257 -3.8164 -3.5703 -3.5626 0.9743 0.9876 1.2951 1.3073 1.7914 1.7946 2.0239 2.0285 3.3874 3.3903 7.4586 7.4607 11.7981 11.7991 12.9058 12.9081 13.6583 13.6602 k = 0.5000 0.1890-0.3847 ( 2410 PWs) bands (ev): -23.7296 -23.7295 -23.2567 -23.2567 -17.3370 -17.3347 -17.3141 -17.3118 -7.6223 -7.6080 -7.3965 -7.3816 -7.3183 -7.2985 -5.3724 -5.3647 -4.9728 -4.9641 -3.8182 -3.8086 -3.5704 -3.5629 0.9839 0.9971 1.2941 1.3062 1.8093 1.8126 2.0300 2.0345 3.4025 3.4053 7.4410 7.4431 11.8191 11.8199 12.9102 12.9124 13.6935 13.6951 k = 0.5000 0.1975-0.3945 ( 2410 PWs) bands (ev): -23.7293 -23.7293 -23.2552 -23.2552 -17.3369 -17.3346 -17.3158 -17.3134 -7.6303 -7.6159 -7.4025 -7.3860 -7.3219 -7.3029 -5.3784 -5.3701 -4.9769 -4.9673 -3.8100 -3.8000 -3.5705 -3.5631 0.9945 1.0075 1.2932 1.3052 1.8271 1.8304 2.0359 2.0403 3.4180 3.4207 7.4229 7.4250 11.8394 11.8402 12.9149 12.9169 13.7279 13.7292 k = 0.5000 0.2060-0.4043 ( 2408 PWs) bands (ev): -23.7291 -23.7291 -23.2537 -23.2537 -17.3368 -17.3344 -17.3174 -17.3150 -7.6389 -7.6243 -7.4089 -7.3912 -7.3253 -7.3073 -5.3844 -5.3756 -4.9805 -4.9701 -3.8010 -3.7907 -3.5706 -3.5633 1.0060 1.0187 1.2925 1.3042 1.8448 1.8480 2.0417 2.0460 3.4337 3.4364 7.4044 7.4065 11.8589 11.8596 12.9201 12.9220 13.7613 13.7623 k = 0.5000 0.2145-0.4141 ( 2410 PWs) bands (ev): -23.7289 -23.7289 -23.2521 -23.2521 -17.3365 -17.3341 -17.3189 -17.3164 -7.6481 -7.6334 -7.4156 -7.3969 -7.3286 -7.3119 -5.3905 -5.3811 -4.9836 -4.9724 -3.7914 -3.7808 -3.5706 -3.5636 1.0182 1.0307 1.2918 1.3033 1.8622 1.8655 2.0473 2.0514 3.4497 3.4523 7.3855 7.3876 11.8774 11.8781 12.9261 12.9279 13.7936 13.7943 k = 0.5000 0.2230-0.4238 ( 2406 PWs) bands (ev): -23.7288 -23.7288 -23.2506 -23.2506 -17.3363 -17.3338 -17.3202 -17.3177 -7.6577 -7.6428 -7.4224 -7.4031 -7.3320 -7.3166 -5.3968 -5.3869 -4.9860 -4.9740 -3.7811 -3.7703 -3.5706 -3.5638 1.0311 1.0433 1.2911 1.3024 1.8794 1.8826 2.0527 2.0568 3.4658 3.4684 7.3664 7.3685 11.8947 11.8953 12.9333 12.9350 13.8247 13.8252 k = 0.5000 0.2315-0.4336 ( 2408 PWs) bands (ev): -23.7287 -23.7287 -23.2490 -23.2490 -17.3359 -17.3335 -17.3214 -17.3189 -7.6677 -7.6527 -7.4294 -7.4097 -7.3355 -7.3214 -5.4033 -5.3930 -4.9877 -4.9751 -3.7702 -3.7593 -3.5706 -3.5640 1.0446 1.0565 1.2906 1.3015 1.8963 1.8995 2.0579 2.0619 3.4821 3.4846 7.3471 7.3491 11.9107 11.9112 12.9420 12.9436 13.8544 13.8549 k = 0.5000 0.2400-0.4434 ( 2410 PWs) bands (ev): -23.7287 -23.7287 -23.2475 -23.2475 -17.3355 -17.3331 -17.3225 -17.3200 -7.6780 -7.6630 -7.4365 -7.4166 -7.3391 -7.3264 -5.4102 -5.3995 -4.9886 -4.9755 -3.7589 -3.7478 -3.5705 -3.5641 1.0586 1.0702 1.2901 1.3007 1.9128 1.9160 2.0630 2.0668 3.4985 3.5008 7.3276 7.3296 11.9250 11.9255 12.9525 12.9540 13.8826 13.8834 k = 0.5000 0.2484-0.4532 ( 2412 PWs) bands (ev): -23.7287 -23.7287 -23.2460 -23.2460 -17.3351 -17.3326 -17.3234 -17.3209 -7.6884 -7.6735 -7.4436 -7.4236 -7.3428 -7.3315 -5.4173 -5.4063 -4.9887 -4.9752 -3.7471 -3.7360 -3.5704 -3.5642 1.0730 1.0843 1.2897 1.2999 1.9289 1.9321 2.0679 2.0716 3.5148 3.5171 7.3081 7.3101 11.9376 11.9381 12.9650 12.9664 13.9094 13.9105 k = 0.5000 0.2569-0.4630 ( 2412 PWs) bands (ev): -23.7288 -23.7288 -23.2445 -23.2445 -17.3346 -17.3322 -17.3243 -17.3218 -7.6991 -7.6842 -7.4506 -7.4308 -7.3467 -7.3367 -5.4248 -5.4137 -4.9880 -4.9742 -3.7350 -3.7239 -3.5701 -3.5643 1.0877 1.0987 1.2893 1.2991 1.9447 1.9478 2.0726 2.0762 3.5311 3.5333 7.2886 7.2905 11.9484 11.9488 12.9796 12.9811 13.9346 13.9360 k = 0.5000 0.2654-0.4727 ( 2406 PWs) bands (ev): -23.7289 -23.7289 -23.2430 -23.2430 -17.3341 -17.3317 -17.3250 -17.3225 -7.7097 -7.6950 -7.4575 -7.4379 -7.3506 -7.3419 -5.4327 -5.4214 -4.9865 -4.9726 -3.7226 -3.7116 -3.5699 -3.5643 1.1027 1.1133 1.2890 1.2984 1.9600 1.9630 2.0771 2.0805 3.5472 3.5493 7.2692 7.2711 11.9574 11.9577 12.9966 12.9981 13.9582 13.9599 k = 0.5000 0.2739-0.4825 ( 2404 PWs) bands (ev): -23.7290 -23.7290 -23.2416 -23.2415 -17.3336 -17.3311 -17.3256 -17.3231 -7.7204 -7.7059 -7.4643 -7.4450 -7.3547 -7.3471 -5.4408 -5.4296 -4.9843 -4.9704 -3.7101 -3.6992 -3.5695 -3.5642 1.1176 1.1279 1.2887 1.2977 1.9749 1.9778 2.0815 2.0847 3.5632 3.5652 7.2500 7.2519 11.9643 11.9647 13.0160 13.0176 13.9798 13.9819 k = 0.5000 0.2824-0.4923 ( 2398 PWs) bands (ev): -23.7292 -23.7292 -23.2401 -23.2401 -17.3331 -17.3306 -17.3261 -17.3236 -7.7310 -7.7168 -7.4708 -7.4520 -7.3588 -7.3523 -5.4491 -5.4381 -4.9814 -4.9676 -3.6975 -3.6869 -3.5692 -3.5641 1.1326 1.1425 1.2884 1.2970 1.9892 1.9921 2.0856 2.0887 3.5788 3.5808 7.2311 7.2329 11.9694 11.9698 13.0377 13.0394 13.9995 14.0018 k = 0.5000 0.2909-0.5021 ( 2392 PWs) bands (ev): -23.7293 -23.7293 -23.2388 -23.2388 -17.3325 -17.3301 -17.3265 -17.3241 -7.7414 -7.7276 -7.4771 -7.4589 -7.3629 -7.3574 -5.4577 -5.4468 -4.9779 -4.9644 -3.6849 -3.6746 -3.5687 -3.5639 1.1473 1.1568 1.2882 1.2963 2.0030 2.0058 2.0895 2.0925 3.5941 3.5960 7.2126 7.2143 11.9727 11.9730 13.0617 13.0635 14.0169 14.0194 k = 0.5000 0.2994-0.5119 ( 2392 PWs) bands (ev): -23.7295 -23.7295 -23.2375 -23.2375 -17.3320 -17.3296 -17.3268 -17.3244 -7.7516 -7.7383 -7.4831 -7.4656 -7.3669 -7.3624 -5.4663 -5.4558 -4.9739 -4.9609 -3.6725 -3.6625 -3.5682 -3.5637 1.1618 1.1708 1.2880 1.2957 2.0163 2.0189 2.0933 2.0961 3.6090 3.6107 7.1945 7.1962 11.9743 11.9746 13.0879 13.0898 14.0318 14.0346 k = 0.6230 0.4037 0.2246 ( 2392 PWs) bands (ev): -23.7295 -23.7295 -23.2375 -23.2375 -17.3320 -17.3296 -17.3268 -17.3244 -7.7516 -7.7383 -7.4831 -7.4656 -7.3669 -7.3624 -5.4663 -5.4558 -4.9739 -4.9609 -3.6725 -3.6625 -3.5682 -3.5637 1.1618 1.1708 1.2880 1.2957 2.0163 2.0189 2.0933 2.0961 3.6090 3.6107 7.1945 7.1962 11.9743 11.9746 13.0879 13.0898 14.0318 14.0346 k = 0.6148 0.4051 0.2342 ( 2382 PWs) bands (ev): -23.7297 -23.7297 -23.2362 -23.2362 -17.3314 -17.3291 -17.3270 -17.3247 -7.7612 -7.7485 -7.4886 -7.4719 -7.3708 -7.3671 -5.4748 -5.4646 -4.9697 -4.9571 -3.6606 -3.6509 -3.5677 -3.5635 1.1756 1.1842 1.2879 1.2951 2.0287 2.0312 2.0968 2.0994 3.6231 3.6247 7.1774 7.1790 11.9744 11.9747 13.1154 13.1174 14.0439 14.0468 k = 0.6066 0.4065 0.2438 ( 2384 PWs) bands (ev): -23.7299 -23.7299 -23.2351 -23.2351 -17.3309 -17.3287 -17.3271 -17.3249 -7.7705 -7.7584 -7.4938 -7.4780 -7.3747 -7.3716 -5.4831 -5.4735 -4.9651 -4.9532 -3.6490 -3.6397 -3.5672 -3.5633 1.1888 1.1969 1.2878 1.2945 2.0405 2.0429 2.1000 2.1025 3.6365 3.6380 7.1610 7.1625 11.9732 11.9735 13.1444 13.1465 14.0533 14.0564 k = 0.5984 0.4078 0.2533 ( 2384 PWs) bands (ev): -23.7301 -23.7301 -23.2340 -23.2340 -17.3304 -17.3284 -17.3270 -17.3250 -7.7794 -7.7680 -7.4987 -7.4838 -7.3784 -7.3759 -5.4913 -5.4822 -4.9605 -4.9492 -3.6378 -3.6290 -3.5666 -3.5630 1.2014 1.2090 1.2878 1.2940 2.0516 2.0539 2.1031 2.1054 3.6494 3.6508 7.1453 7.1467 11.9709 11.9712 13.1747 13.1769 14.0600 14.0631 k = 0.5902 0.4092 0.2629 ( 2388 PWs) bands (ev): -23.7303 -23.7303 -23.2329 -23.2329 -17.3299 -17.3282 -17.3268 -17.3251 -7.7878 -7.7771 -7.5032 -7.4893 -7.3819 -7.3800 -5.4992 -5.4906 -4.9557 -4.9452 -3.6271 -3.6188 -3.5660 -3.5627 1.2133 1.2204 1.2879 1.2935 2.0621 2.0643 2.1060 2.1081 3.6615 3.6628 7.1304 7.1317 11.9679 11.9681 13.2060 13.2082 14.0639 14.0670 k = 0.5820 0.4105 0.2725 ( 2386 PWs) bands (ev): -23.7306 -23.7305 -23.2320 -23.2320 -17.3294 -17.3280 -17.3266 -17.3252 -7.7956 -7.7858 -7.5073 -7.4944 -7.3852 -7.3837 -5.5067 -5.4988 -4.9510 -4.9413 -3.6170 -3.6092 -3.5655 -3.5624 1.2244 1.2309 1.2881 1.2931 2.0719 2.0739 2.1086 2.1106 3.6728 3.6740 7.1164 7.1176 11.9642 11.9644 13.2377 13.2400 14.0651 14.0682 k = 0.5738 0.4119 0.2821 ( 2384 PWs) bands (ev): -23.7307 -23.7307 -23.2311 -23.2311 -17.3290 -17.3279 -17.3262 -17.3252 -7.8028 -7.7938 -7.5110 -7.4992 -7.3882 -7.3872 -5.5137 -5.5065 -4.9464 -4.9375 -3.6075 -3.6004 -3.5649 -3.5621 1.2346 1.2404 1.2884 1.2928 2.0809 2.0828 2.1110 2.1128 3.6834 3.6844 7.1035 7.1046 11.9600 11.9603 13.2694 13.2717 14.0638 14.0667 k = 0.5656 0.4132 0.2916 ( 2380 PWs) bands (ev): -23.7309 -23.7309 -23.2303 -23.2303 -17.3286 -17.3278 -17.3259 -17.3251 -7.8094 -7.8013 -7.5142 -7.5036 -7.3910 -7.3903 -5.5202 -5.5137 -4.9420 -4.9341 -3.5988 -3.5923 -3.5643 -3.5618 1.2437 1.2489 1.2890 1.2927 2.0892 2.0908 2.1132 2.1148 3.6930 3.6939 7.0917 7.0927 11.9558 11.9560 13.3007 13.3030 14.0603 14.0628 k = 0.5574 0.4146 0.3012 ( 2380 PWs) bands (ev): -23.7311 -23.7311 -23.2296 -23.2296 -17.3283 -17.3277 -17.3256 -17.3251 -7.8152 -7.8081 -7.5170 -7.5076 -7.3936 -7.3931 -5.5261 -5.5203 -4.9379 -4.9309 -3.5910 -3.5851 -3.5637 -3.5615 1.2517 1.2561 1.2898 1.2929 2.0965 2.0980 2.1152 2.1166 3.7016 3.7024 7.0810 7.0819 11.9515 11.9516 13.3309 13.3331 14.0550 14.0560 k = 0.5492 0.4160 0.3108 ( 2382 PWs) bands (ev): -23.7313 -23.7313 -23.2289 -23.2289 -17.3280 -17.3276 -17.3254 -17.3250 -7.8203 -7.8141 -7.5194 -7.5113 -7.3958 -7.3955 -5.5313 -5.5263 -4.9342 -4.9281 -3.5841 -3.5788 -3.5631 -3.5612 1.2584 1.2620 1.2909 1.2932 2.1031 2.1044 2.1170 2.1182 3.7092 3.7099 7.0716 7.0724 11.9474 11.9475 13.3594 13.3615 14.0468 14.0474 k = 0.5410 0.4173 0.3204 ( 2378 PWs) bands (ev): -23.7314 -23.7314 -23.2284 -23.2284 -17.3277 -17.3275 -17.3251 -17.3249 -7.8246 -7.8194 -7.5213 -7.5144 -7.3978 -7.3976 -5.5357 -5.5315 -4.9308 -4.9257 -3.5781 -3.5736 -3.5624 -3.5609 1.2638 1.2666 1.2923 1.2939 2.1087 2.1098 2.1185 2.1195 3.7157 3.7163 7.0636 7.0642 11.9436 11.9437 13.3855 13.3874 14.0379 14.0385 k = 0.5328 0.4187 0.3299 ( 2378 PWs) bands (ev): -23.7315 -23.7315 -23.2280 -23.2280 -17.3275 -17.3274 -17.3250 -17.3249 -7.8281 -7.8239 -7.5227 -7.5172 -7.3993 -7.3993 -5.5393 -5.5359 -4.9279 -4.9238 -3.5732 -3.5696 -3.5616 -3.5605 1.2679 1.2699 1.2940 1.2949 2.1133 2.1141 2.1198 2.1206 3.7212 3.7216 7.0569 7.0574 11.9403 11.9404 13.4085 13.4102 14.0303 14.0308 k = 0.5246 0.4200 0.3395 ( 2372 PWs) bands (ev): -23.7316 -23.7316 -23.2276 -23.2276 -17.3274 -17.3274 -17.3248 -17.3248 -7.8307 -7.8275 -7.5236 -7.5195 -7.4006 -7.4006 -5.5420 -5.5395 -4.9255 -4.9224 -3.5695 -3.5668 -3.5607 -3.5600 1.2708 1.2722 1.2956 1.2960 2.1169 2.1175 2.1209 2.1214 3.7254 3.7258 7.0517 7.0521 11.9377 11.9378 13.4276 13.4289 14.0241 14.0245 k = 0.5164 0.4214 0.3491 ( 2376 PWs) bands (ev): -23.7317 -23.7317 -23.2274 -23.2274 -17.3273 -17.3273 -17.3247 -17.3247 -7.8324 -7.8303 -7.5241 -7.5214 -7.4015 -7.4015 -5.5439 -5.5422 -4.9236 -4.9215 -3.5670 -3.5653 -3.5596 -3.5593 1.2727 1.2735 1.2969 1.2970 2.1194 2.1197 2.1219 2.1221 3.7285 3.7288 7.0479 7.0482 11.9357 11.9358 13.4420 13.4429 14.0195 14.0197 k = 0.5082 0.4227 0.3587 ( 2376 PWs) bands (ev): -23.7317 -23.7317 -23.2272 -23.2272 -17.3272 -17.3272 -17.3247 -17.3247 -7.8332 -7.8322 -7.5241 -7.5228 -7.4021 -7.4021 -5.5449 -5.5440 -4.9222 -4.9212 -3.5656 -3.5648 -3.5587 -3.5587 1.2738 1.2742 1.2978 1.2978 2.1208 2.1208 2.1227 2.1227 3.7304 3.7305 7.0457 7.0458 11.9345 11.9345 13.4510 13.4515 14.0165 14.0166 k = 0.5000 0.4241 0.3682 ( 2376 PWs) bands (ev): -23.7317 -23.7317 -23.2272 -23.2272 -17.3272 -17.3272 -17.3247 -17.3247 -7.8332 -7.8332 -7.5237 -7.5237 -7.4023 -7.4023 -5.5449 -5.5449 -4.9214 -4.9214 -3.5649 -3.5649 -3.5584 -3.5584 1.2743 1.2743 1.2980 1.2980 2.1211 2.1211 2.1230 2.1230 3.7311 3.7311 7.0450 7.0450 11.9341 11.9341 13.4543 13.4543 14.0155 14.0155 k = 0.5000 0.4241 0.3682 ( 2376 PWs) bands (ev): -23.7317 -23.7317 -23.2272 -23.2272 -17.3272 -17.3272 -17.3247 -17.3247 -7.8332 -7.8332 -7.5237 -7.5237 -7.4023 -7.4023 -5.5449 -5.5449 -4.9214 -4.9214 -3.5649 -3.5649 -3.5584 -3.5584 1.2743 1.2743 1.2980 1.2980 2.1211 2.1211 2.1230 2.1230 3.7311 3.7311 7.0450 7.0450 11.9341 11.9341 13.4543 13.4543 14.0155 14.0155 k = 0.4914 0.4168 0.3619 ( 2364 PWs) bands (ev): -23.7318 -23.7318 -23.2271 -23.2271 -17.3272 -17.3272 -17.3246 -17.3246 -7.8329 -7.8329 -7.5235 -7.5235 -7.4021 -7.4021 -5.5446 -5.5446 -4.9216 -4.9216 -3.5649 -3.5649 -3.5586 -3.5585 1.2743 1.2743 1.2979 1.2982 2.1207 2.1207 2.1224 2.1227 3.7309 3.7309 7.0452 7.0452 11.9331 11.9331 13.4533 13.4533 14.0160 14.0160 k = 0.4828 0.4095 0.3555 ( 2364 PWs) bands (ev): -23.7321 -23.7321 -23.2271 -23.2271 -17.3270 -17.3270 -17.3245 -17.3245 -7.8322 -7.8322 -7.5230 -7.5230 -7.4015 -7.4015 -5.5438 -5.5438 -4.9223 -4.9223 -3.5652 -3.5652 -3.5589 -3.5588 1.2745 1.2745 1.2979 1.2985 2.1193 2.1193 2.1209 2.1215 3.7304 3.7304 7.0458 7.0458 11.9300 11.9300 13.4502 13.4502 14.0174 14.0175 k = 0.4741 0.4022 0.3492 ( 2364 PWs) bands (ev): -23.7326 -23.7326 -23.2269 -23.2269 -17.3268 -17.3268 -17.3242 -17.3242 -7.8311 -7.8311 -7.5221 -7.5221 -7.4007 -7.4007 -5.5426 -5.5426 -4.9234 -4.9234 -3.5657 -3.5657 -3.5594 -3.5594 1.2748 1.2748 1.2980 1.2989 2.1170 2.1170 2.1185 2.1194 3.7294 3.7294 7.0467 7.0467 11.9251 11.9251 13.4448 13.4448 14.0198 14.0199 k = 0.4655 0.3948 0.3428 ( 2376 PWs) bands (ev): -23.7332 -23.7332 -23.2268 -23.2268 -17.3265 -17.3265 -17.3239 -17.3239 -7.8295 -7.8295 -7.5208 -7.5208 -7.3995 -7.3995 -5.5408 -5.5408 -4.9249 -4.9249 -3.5664 -3.5664 -3.5602 -3.5601 1.2751 1.2751 1.2981 1.2993 2.1137 2.1137 2.1151 2.1164 3.7281 3.7281 7.0479 7.0479 11.9185 11.9185 13.4365 13.4365 14.0229 14.0230 k = 0.4569 0.3875 0.3365 ( 2370 PWs) bands (ev): -23.7341 -23.7341 -23.2265 -23.2265 -17.3261 -17.3261 -17.3235 -17.3235 -7.8274 -7.8274 -7.5192 -7.5192 -7.3979 -7.3979 -5.5387 -5.5387 -4.9267 -4.9267 -3.5673 -3.5673 -3.5611 -3.5610 1.2756 1.2756 1.2983 1.2999 2.1096 2.1096 2.1109 2.1125 3.7265 3.7265 7.0495 7.0495 11.9104 11.9104 13.4249 13.4249 14.0266 14.0267 k = 0.4483 0.3802 0.3301 ( 2376 PWs) bands (ev): -23.7351 -23.7351 -23.2263 -23.2263 -17.3256 -17.3256 -17.3230 -17.3230 -7.8249 -7.8249 -7.5173 -7.5173 -7.3960 -7.3960 -5.5363 -5.5363 -4.9288 -4.9288 -3.5684 -3.5684 -3.5623 -3.5622 1.2762 1.2762 1.2986 1.3005 2.1045 2.1045 2.1059 2.1078 3.7245 3.7245 7.0515 7.0515 11.9013 11.9013 13.4093 13.4093 14.0306 14.0308 k = 0.4397 0.3729 0.3238 ( 2376 PWs) bands (ev): -23.7363 -23.7363 -23.2259 -23.2259 -17.3250 -17.3250 -17.3224 -17.3224 -7.8219 -7.8219 -7.5150 -7.5150 -7.3937 -7.3937 -5.5336 -5.5336 -4.9311 -4.9311 -3.5697 -3.5697 -3.5637 -3.5635 1.2769 1.2769 1.2990 1.3012 2.0987 2.0987 2.1000 2.1022 3.7222 3.7222 7.0538 7.0538 11.8914 11.8914 13.3891 13.3891 14.0346 14.0348 k = 0.4310 0.3656 0.3174 ( 2376 PWs) bands (ev): -23.7377 -23.7377 -23.2256 -23.2256 -17.3243 -17.3243 -17.3218 -17.3217 -7.8185 -7.8185 -7.5123 -7.5123 -7.3912 -7.3911 -5.5308 -5.5308 -4.9334 -4.9334 -3.5712 -3.5712 -3.5653 -3.5651 1.2777 1.2777 1.2994 1.3019 2.0920 2.0920 2.0934 2.0959 3.7196 3.7196 7.0565 7.0565 11.8812 11.8812 13.3636 13.3636 14.0382 14.0385 k = 0.4224 0.3583 0.3111 ( 2376 PWs) bands (ev): -23.7393 -23.7393 -23.2251 -23.2251 -17.3236 -17.3236 -17.3210 -17.3210 -7.8146 -7.8146 -7.5093 -7.5093 -7.3883 -7.3882 -5.5281 -5.5281 -4.9356 -4.9356 -3.5728 -3.5728 -3.5671 -3.5669 1.2786 1.2786 1.3000 1.3027 2.0846 2.0846 2.0860 2.0888 3.7166 3.7166 7.0596 7.0596 11.8710 11.8710 13.3324 13.3324 14.0407 14.0411 k = 0.4138 0.3510 0.3047 ( 2388 PWs) bands (ev): -23.7410 -23.7410 -23.2247 -23.2247 -17.3227 -17.3227 -17.3202 -17.3202 -7.8103 -7.8103 -7.5060 -7.5060 -7.3851 -7.3850 -5.5255 -5.5255 -4.9377 -4.9377 -3.5747 -3.5747 -3.5691 -3.5689 1.2795 1.2795 1.3005 1.3036 2.0764 2.0764 2.0779 2.0810 3.7133 3.7133 7.0630 7.0630 11.8611 11.8611 13.2952 13.2952 14.0415 14.0420 k = 0.4052 0.3437 0.2984 ( 2388 PWs) bands (ev): -23.7430 -23.7430 -23.2241 -23.2241 -17.3218 -17.3218 -17.3192 -17.3192 -7.8055 -7.8055 -7.5024 -7.5024 -7.3816 -7.3815 -5.5231 -5.5231 -4.9395 -4.9395 -3.5767 -3.5767 -3.5713 -3.5710 1.2805 1.2805 1.3011 1.3045 2.0676 2.0676 2.0692 2.0726 3.7097 3.7097 7.0668 7.0668 11.8519 11.8519 13.2517 13.2517 14.0401 14.0404 k = 0.3966 0.3363 0.2920 ( 2390 PWs) bands (ev): -23.7450 -23.7450 -23.2236 -23.2236 -17.3208 -17.3208 -17.3182 -17.3182 -7.8003 -7.8003 -7.4985 -7.4985 -7.3778 -7.3777 -5.5213 -5.5213 -4.9409 -4.9409 -3.5790 -3.5790 -3.5736 -3.5734 1.2816 1.2816 1.3018 1.3055 2.0581 2.0581 2.0598 2.0635 3.7058 3.7058 7.0710 7.0710 11.8437 11.8437 13.2020 13.2020 14.0344 14.0351 k = 0.3879 0.3290 0.2857 ( 2390 PWs) bands (ev): -23.7473 -23.7473 -23.2229 -23.2229 -17.3197 -17.3197 -17.3172 -17.3172 -7.7946 -7.7946 -7.4942 -7.4942 -7.3737 -7.3736 -5.5200 -5.5200 -4.9417 -4.9417 -3.5814 -3.5814 -3.5762 -3.5760 1.2828 1.2828 1.3025 1.3065 2.0481 2.0481 2.0499 2.0540 3.7016 3.7016 7.0755 7.0755 11.8367 11.8367 13.1462 13.1462 14.0244 14.0253 k = 0.3793 0.3217 0.2794 ( 2384 PWs) bands (ev): -23.7496 -23.7496 -23.2222 -23.2222 -17.3186 -17.3186 -17.3160 -17.3160 -7.7885 -7.7885 -7.4896 -7.4896 -7.3693 -7.3692 -5.5195 -5.5195 -4.9417 -4.9417 -3.5840 -3.5840 -3.5790 -3.5788 1.2840 1.2840 1.3032 1.3076 2.0375 2.0375 2.0395 2.0439 3.6971 3.6971 7.0806 7.0806 11.8312 11.8312 13.0847 13.0847 14.0087 14.0095 k = 0.3707 0.3144 0.2730 ( 2384 PWs) bands (ev): -23.7522 -23.7522 -23.2215 -23.2215 -17.3174 -17.3174 -17.3148 -17.3148 -7.7819 -7.7819 -7.4847 -7.4847 -7.3647 -7.3646 -5.5198 -5.5198 -4.9409 -4.9409 -3.5867 -3.5867 -3.5820 -3.5817 1.2853 1.2853 1.3040 1.3086 2.0265 2.0265 2.0287 2.0334 3.6924 3.6924 7.0860 7.0860 11.8273 11.8273 13.0178 13.0178 13.9863 13.9872 k = 0.3621 0.3071 0.2667 ( 2375 PWs) bands (ev): -23.7548 -23.7548 -23.2207 -23.2207 -17.3161 -17.3161 -17.3135 -17.3135 -7.7749 -7.7749 -7.4796 -7.4796 -7.3599 -7.3598 -5.5212 -5.5212 -4.9391 -4.9391 -3.5897 -3.5897 -3.5851 -3.5849 1.2866 1.2866 1.3048 1.3097 2.0151 2.0151 2.0175 2.0225 3.6875 3.6875 7.0918 7.0918 11.8251 11.8251 12.9463 12.9463 13.9565 13.9570 k = 0.3534 0.2998 0.2603 ( 2393 PWs) bands (ev): -23.7577 -23.7577 -23.2199 -23.2199 -17.3148 -17.3148 -17.3122 -17.3122 -7.7676 -7.7676 -7.4742 -7.4742 -7.3548 -7.3547 -5.5236 -5.5236 -4.9363 -4.9363 -3.5928 -3.5928 -3.5885 -3.5882 1.2879 1.2879 1.3056 1.3108 2.0033 2.0033 2.0059 2.0112 3.6822 3.6822 7.0982 7.0982 11.8245 11.8245 12.8706 12.8706 13.9193 13.9196 k = 0.3448 0.2925 0.2540 ( 2393 PWs) bands (ev): -23.7606 -23.7606 -23.2190 -23.2190 -17.3134 -17.3134 -17.3108 -17.3108 -7.7599 -7.7599 -7.4685 -7.4685 -7.3495 -7.3494 -5.5273 -5.5273 -4.9324 -4.9324 -3.5961 -3.5961 -3.5920 -3.5917 1.2893 1.2893 1.3064 1.3119 1.9912 1.9912 1.9941 1.9997 3.6768 3.6768 7.1050 7.1050 11.8255 11.8255 12.7916 12.7916 13.8751 13.8754 k = 0.3362 0.2852 0.2476 ( 2393 PWs) bands (ev): -23.7636 -23.7636 -23.2181 -23.2181 -17.3119 -17.3119 -17.3094 -17.3093 -7.7518 -7.7518 -7.4626 -7.4626 -7.3440 -7.3439 -5.5321 -5.5321 -4.9274 -4.9274 -3.5995 -3.5995 -3.5957 -3.5954 1.2906 1.2906 1.3072 1.3130 1.9790 1.9790 1.9822 1.9880 3.6712 3.6712 7.1123 7.1123 11.8278 11.8278 12.7101 12.7101 13.8253 13.8253 k = 0.3276 0.2779 0.2413 ( 2393 PWs) bands (ev): -23.7668 -23.7668 -23.2171 -23.2171 -17.3104 -17.3104 -17.3079 -17.3078 -7.7433 -7.7433 -7.4564 -7.4564 -7.3383 -7.3382 -5.5382 -5.5382 -4.9212 -4.9212 -3.6031 -3.6031 -3.5996 -3.5993 1.2920 1.2920 1.3079 1.3141 1.9666 1.9666 1.9700 1.9762 3.6655 3.6655 7.1202 7.1202 11.8309 11.8309 12.6274 12.6274 13.7709 13.7712 k = 0.3190 0.2705 0.2349 ( 2399 PWs) bands (ev): -23.7701 -23.7701 -23.2161 -23.2161 -17.3089 -17.3089 -17.3063 -17.3063 -7.7345 -7.7345 -7.4500 -7.4500 -7.3325 -7.3324 -5.5455 -5.5455 -4.9140 -4.9140 -3.6069 -3.6069 -3.6036 -3.6033 1.2934 1.2934 1.3087 1.3151 1.9540 1.9540 1.9578 1.9643 3.6595 3.6595 7.1287 7.1287 11.8339 11.8339 12.5448 12.5448 13.7136 13.7147 k = 0.3103 0.2632 0.2286 ( 2399 PWs) bands (ev): -23.7734 -23.7734 -23.2151 -23.2151 -17.3073 -17.3073 -17.3047 -17.3047 -7.7254 -7.7254 -7.4434 -7.4434 -7.3265 -7.3264 -5.5539 -5.5539 -4.9057 -4.9057 -3.6108 -3.6108 -3.6078 -3.6075 1.2947 1.2947 1.3094 1.3161 1.9415 1.9415 1.9456 1.9524 3.6534 3.6534 7.1377 7.1377 11.8352 11.8352 12.4643 12.4643 13.6529 13.6529 k = 0.3017 0.2559 0.2222 ( 2399 PWs) bands (ev): -23.7769 -23.7769 -23.2140 -23.2140 -17.3057 -17.3057 -17.3031 -17.3031 -7.7161 -7.7161 -7.4366 -7.4366 -7.3204 -7.3202 -5.5633 -5.5633 -4.8964 -4.8964 -3.6148 -3.6148 -3.6121 -3.6118 1.2960 1.2960 1.3101 1.3170 1.9290 1.9290 1.9335 1.9405 3.6472 3.6472 7.1475 7.1475 11.8324 11.8324 12.3889 12.3889 13.5910 13.5910 k = 0.2931 0.2486 0.2159 ( 2408 PWs) bands (ev): -23.7804 -23.7804 -23.2129 -23.2129 -17.3040 -17.3040 -17.3014 -17.3014 -7.7065 -7.7065 -7.4296 -7.4296 -7.3141 -7.3140 -5.5738 -5.5738 -4.8864 -4.8864 -3.6190 -3.6190 -3.6165 -3.6162 1.2972 1.2972 1.3107 1.3178 1.9165 1.9165 1.9214 1.9287 3.6409 3.6409 7.1579 7.1579 11.8218 11.8218 12.3227 12.3227 13.5280 13.5280 k = 0.2845 0.2413 0.2095 ( 2402 PWs) bands (ev): -23.7839 -23.7839 -23.2117 -23.2117 -17.3023 -17.3023 -17.2997 -17.2997 -7.6967 -7.6967 -7.4224 -7.4224 -7.3078 -7.3076 -5.5850 -5.5850 -4.8755 -4.8755 -3.6233 -3.6233 -3.6211 -3.6208 1.2984 1.2984 1.3112 1.3186 1.9042 1.9042 1.9095 1.9170 3.6345 3.6345 7.1691 7.1691 11.7987 11.7987 12.2708 12.2708 13.4646 13.4646 k = 0.2759 0.2340 0.2032 ( 2408 PWs) bands (ev): -23.7876 -23.7876 -23.2105 -23.2105 -17.3006 -17.3006 -17.2980 -17.2980 -7.6868 -7.6868 -7.4150 -7.4150 -7.3014 -7.3012 -5.5970 -5.5970 -4.8640 -4.8640 -3.6277 -3.6277 -3.6258 -3.6255 1.2995 1.2995 1.3117 1.3193 1.8921 1.8921 1.8978 1.9056 3.6281 3.6281 7.1810 7.1810 11.7588 11.7588 12.2377 12.2377 13.4011 13.4011 k = 0.2672 0.2267 0.1968 ( 2408 PWs) bands (ev): -23.7913 -23.7913 -23.2093 -23.2093 -17.2989 -17.2989 -17.2963 -17.2963 -7.6767 -7.6767 -7.4076 -7.4076 -7.2949 -7.2947 -5.6096 -5.6096 -4.8521 -4.8521 -3.6322 -3.6322 -3.6306 -3.6303 1.3005 1.3005 1.3121 1.3199 1.8802 1.8802 1.8864 1.8943 3.6216 3.6216 7.1937 7.1937 11.7017 11.7017 12.2243 12.2243 13.3380 13.3380 k = 0.2586 0.2194 0.1905 ( 2405 PWs) bands (ev): -23.7950 -23.7950 -23.2081 -23.2081 -17.2972 -17.2972 -17.2946 -17.2945 -7.6664 -7.6664 -7.4000 -7.4000 -7.2884 -7.2882 -5.6227 -5.6227 -4.8397 -4.8397 -3.6367 -3.6367 -3.6355 -3.6353 1.3015 1.3015 1.3125 1.3204 1.8687 1.8687 1.8753 1.8834 3.6150 3.6150 7.2072 7.2072 11.6303 11.6303 12.2277 12.2277 13.2753 13.2753 k = 0.2500 0.2120 0.1841 ( 2405 PWs) bands (ev): -23.7987 -23.7987 -23.2068 -23.2068 -17.2954 -17.2954 -17.2928 -17.2928 -7.6562 -7.6562 -7.3923 -7.3923 -7.2818 -7.2817 -5.6362 -5.6362 -4.8270 -4.8270 -3.6414 -3.6414 -3.6405 -3.6402 1.3023 1.3023 1.3127 1.3209 1.8574 1.8574 1.8645 1.8728 3.6085 3.6085 7.2216 7.2216 11.5488 11.5488 12.2439 12.2439 13.2135 13.2135 k = 0.2414 0.2047 0.1778 ( 2405 PWs) bands (ev): -23.8024 -23.8024 -23.2056 -23.2056 -17.2937 -17.2937 -17.2911 -17.2910 -7.6459 -7.6459 -7.3845 -7.3845 -7.2753 -7.2751 -5.6499 -5.6499 -4.8142 -4.8142 -3.6461 -3.6461 -3.6456 -3.6453 1.3031 1.3031 1.3129 1.3212 1.8466 1.8466 1.8541 1.8625 3.6019 3.6019 7.2369 7.2369 11.4610 11.4610 12.2695 12.2695 13.1527 13.1527 k = 0.2328 0.1974 0.1714 ( 2408 PWs) bands (ev): -23.8061 -23.8061 -23.2043 -23.2043 -17.2919 -17.2919 -17.2893 -17.2893 -7.6357 -7.6357 -7.3767 -7.3767 -7.2687 -7.2686 -5.6638 -5.6638 -4.8014 -4.8014 -3.6509 -3.6509 -3.6507 -3.6504 1.3037 1.3037 1.3130 1.3214 1.8361 1.8361 1.8441 1.8526 3.5954 3.5954 7.2531 7.2531 11.3692 11.3692 12.3020 12.3020 13.0930 13.0930 k = 0.2241 0.1901 0.1651 ( 2408 PWs) bands (ev): -23.8098 -23.8098 -23.2030 -23.2030 -17.2902 -17.2902 -17.2876 -17.2875 -7.6255 -7.6255 -7.3688 -7.3688 -7.2622 -7.2621 -5.6776 -5.6776 -4.7886 -4.7886 -3.6558 -3.6557 -3.6557 -3.6556 1.3043 1.3043 1.3130 1.3214 1.8261 1.8261 1.8346 1.8432 3.5890 3.5890 7.2702 7.2702 11.2751 11.2751 12.3400 12.3400 13.0347 13.0347 k = 0.2155 0.1828 0.1587 ( 2414 PWs) bands (ev): -23.8135 -23.8135 -23.2017 -23.2017 -17.2885 -17.2885 -17.2859 -17.2858 -7.6154 -7.6154 -7.3609 -7.3609 -7.2558 -7.2556 -5.6914 -5.6914 -4.7760 -4.7760 -3.6610 -3.6607 -3.6605 -3.6605 1.3047 1.3047 1.3129 1.3214 1.8165 1.8165 1.8255 1.8341 3.5826 3.5826 7.2883 7.2883 11.1800 11.1800 12.3822 12.3822 12.9777 12.9777 k = 0.2069 0.1755 0.1524 ( 2426 PWs) bands (ev): -23.8172 -23.8172 -23.2004 -23.2004 -17.2868 -17.2868 -17.2841 -17.2841 -7.6055 -7.6055 -7.3531 -7.3531 -7.2494 -7.2493 -5.7050 -5.7050 -4.7635 -4.7635 -3.6662 -3.6659 -3.6653 -3.6653 1.3050 1.3050 1.3127 1.3212 1.8074 1.8074 1.8169 1.8255 3.5762 3.5762 7.3073 7.3073 11.0845 11.0845 12.4279 12.4279 12.9223 12.9223 k = 0.1983 0.1682 0.1460 ( 2420 PWs) bands (ev): -23.8208 -23.8208 -23.1991 -23.1991 -17.2851 -17.2851 -17.2825 -17.2824 -7.5957 -7.5957 -7.3453 -7.3453 -7.2431 -7.2430 -5.7183 -5.7183 -4.7514 -4.7514 -3.6713 -3.6711 -3.6701 -3.6701 1.3051 1.3051 1.3125 1.3210 1.7988 1.7988 1.8088 1.8174 3.5701 3.5701 7.3272 7.3272 10.9893 10.9893 12.4767 12.4767 12.8686 12.8686 k = 0.1897 0.1609 0.1397 ( 2417 PWs) bands (ev): -23.8244 -23.8244 -23.1978 -23.1978 -17.2834 -17.2834 -17.2808 -17.2808 -7.5862 -7.5862 -7.3375 -7.3375 -7.2370 -7.2368 -5.7312 -5.7312 -4.7396 -4.7396 -3.6765 -3.6763 -3.6750 -3.6750 1.3052 1.3052 1.3122 1.3206 1.7907 1.7907 1.8012 1.8098 3.5640 3.5640 7.3480 7.3480 10.8949 10.8949 12.5278 12.5278 12.8165 12.8165 k = 0.1810 0.1536 0.1333 ( 2423 PWs) bands (ev): -23.8278 -23.8278 -23.1966 -23.1966 -17.2818 -17.2818 -17.2792 -17.2791 -7.5770 -7.5770 -7.3298 -7.3298 -7.2309 -7.2308 -5.7438 -5.7438 -4.7282 -4.7282 -3.6816 -3.6814 -3.6797 -3.6797 1.3051 1.3051 1.3118 1.3201 1.7831 1.7831 1.7941 1.8026 3.5581 3.5581 7.3697 7.3697 10.8015 10.8015 12.5809 12.5809 12.7663 12.7663 k = 0.1724 0.1462 0.1270 ( 2423 PWs) bands (ev): -23.8312 -23.8312 -23.1954 -23.1954 -17.2802 -17.2802 -17.2776 -17.2775 -7.5680 -7.5680 -7.3223 -7.3223 -7.2250 -7.2249 -5.7559 -5.7559 -4.7173 -4.7173 -3.6866 -3.6864 -3.6844 -3.6844 1.3050 1.3050 1.3114 1.3195 1.7761 1.7761 1.7875 1.7958 3.5523 3.5523 7.3922 7.3922 10.7096 10.7096 12.6356 12.6356 12.7180 12.7180 k = 0.1638 0.1389 0.1206 ( 2423 PWs) bands (ev): -23.8345 -23.8345 -23.1942 -23.1942 -17.2787 -17.2787 -17.2760 -17.2760 -7.5593 -7.5593 -7.3149 -7.3149 -7.2193 -7.2191 -5.7674 -5.7674 -4.7069 -4.7069 -3.6915 -3.6913 -3.6890 -3.6890 1.3048 1.3048 1.3109 1.3189 1.7695 1.7695 1.7814 1.7896 3.5466 3.5466 7.4156 7.4156 10.6195 10.6195 12.6716 12.6716 12.6740 12.6744 k = 0.1552 0.1316 0.1143 ( 2417 PWs) bands (ev): -23.8377 -23.8377 -23.1930 -23.1930 -17.2772 -17.2772 -17.2745 -17.2745 -7.5510 -7.5510 -7.3076 -7.3076 -7.2137 -7.2136 -5.7784 -5.7784 -4.6971 -4.6971 -3.6964 -3.6962 -3.6935 -3.6935 1.3045 1.3045 1.3104 1.3181 1.7635 1.7635 1.7758 1.7837 3.5412 3.5412 7.4397 7.4397 10.5313 10.5313 12.6272 12.6272 12.6295 12.6299 k = 0.1466 0.1243 0.1079 ( 2411 PWs) bands (ev): -23.8408 -23.8408 -23.1918 -23.1918 -17.2757 -17.2757 -17.2731 -17.2731 -7.5431 -7.5431 -7.3006 -7.3006 -7.2083 -7.2082 -5.7888 -5.7888 -4.6877 -4.6877 -3.7011 -3.7009 -3.6979 -3.6979 1.3041 1.3041 1.3098 1.3174 1.7579 1.7579 1.7706 1.7784 3.5360 3.5360 7.4644 7.4644 10.4453 10.4453 12.5849 12.5849 12.5870 12.5875 k = 0.1379 0.1170 0.1016 ( 2414 PWs) bands (ev): -23.8438 -23.8438 -23.1907 -23.1907 -17.2743 -17.2743 -17.2717 -17.2717 -7.5355 -7.5355 -7.2939 -7.2939 -7.2032 -7.2031 -5.7985 -5.7985 -4.6790 -4.6790 -3.7057 -3.7055 -3.7022 -3.7022 1.3036 1.3036 1.3092 1.3165 1.7528 1.7528 1.7660 1.7734 3.5310 3.5310 7.4897 7.4897 10.3618 10.3618 12.5447 12.5447 12.5467 12.5471 k = 0.1293 0.1097 0.0952 ( 2414 PWs) bands (ev): -23.8466 -23.8466 -23.1897 -23.1897 -17.2730 -17.2730 -17.2704 -17.2703 -7.5284 -7.5284 -7.2874 -7.2874 -7.1983 -7.1981 -5.8076 -5.8076 -4.6709 -4.6709 -3.7101 -3.7099 -3.7063 -3.7063 1.3031 1.3031 1.3087 1.3156 1.7481 1.7481 1.7617 1.7689 3.5262 3.5262 7.5153 7.5153 10.2810 10.2810 12.5067 12.5067 12.5085 12.5090 k = 0.1207 0.1024 0.0889 ( 2414 PWs) bands (ev): -23.8493 -23.8493 -23.1886 -23.1886 -17.2717 -17.2717 -17.2691 -17.2691 -7.5217 -7.5217 -7.2812 -7.2812 -7.1936 -7.1935 -5.8160 -5.8160 -4.6633 -4.6633 -3.7143 -3.7142 -3.7103 -3.7103 1.3025 1.3025 1.3081 1.3147 1.7439 1.7439 1.7579 1.7647 3.5216 3.5216 7.5413 7.5413 10.2032 10.2032 12.4709 12.4709 12.4726 12.4731 k = 0.1121 0.0951 0.0825 ( 2420 PWs) bands (ev): -23.8519 -23.8519 -23.1877 -23.1877 -17.2705 -17.2705 -17.2679 -17.2679 -7.5154 -7.5154 -7.2754 -7.2754 -7.1892 -7.1891 -5.8237 -5.8237 -4.6564 -4.6564 -3.7183 -3.7182 -3.7141 -3.7141 1.3019 1.3019 1.3075 1.3138 1.7401 1.7401 1.7545 1.7610 3.5173 3.5173 7.5673 7.5673 10.1286 10.1286 12.4373 12.4373 12.4390 12.4394 k = 0.1034 0.0877 0.0762 ( 2408 PWs) bands (ev): -23.8543 -23.8543 -23.1868 -23.1868 -17.2694 -17.2694 -17.2668 -17.2668 -7.5095 -7.5095 -7.2699 -7.2699 -7.1850 -7.1849 -5.8307 -5.8307 -4.6500 -4.6500 -3.7222 -3.7220 -3.7176 -3.7176 1.3013 1.3013 1.3070 1.3129 1.7368 1.7368 1.7515 1.7576 3.5133 3.5133 7.5933 7.5933 10.0574 10.0574 12.4062 12.4062 12.4077 12.4081 k = 0.0948 0.0804 0.0698 ( 2405 PWs) bands (ev): -23.8565 -23.8565 -23.1859 -23.1859 -17.2684 -17.2684 -17.2657 -17.2657 -7.5042 -7.5042 -7.2647 -7.2647 -7.1811 -7.1810 -5.8371 -5.8371 -4.6442 -4.6442 -3.7257 -3.7256 -3.7210 -3.7210 1.3007 1.3007 1.3065 1.3120 1.7338 1.7338 1.7488 1.7545 3.5096 3.5096 7.6190 7.6190 9.9900 9.9900 12.3773 12.3773 12.3788 12.3791 k = 0.0862 0.0731 0.0635 ( 2414 PWs) bands (ev): -23.8586 -23.8586 -23.1851 -23.1851 -17.2674 -17.2674 -17.2648 -17.2648 -7.4993 -7.4993 -7.2600 -7.2600 -7.1776 -7.1775 -5.8429 -5.8429 -4.6390 -4.6390 -3.7291 -3.7290 -3.7241 -3.7241 1.3001 1.3001 1.3060 1.3111 1.7311 1.7311 1.7465 1.7517 3.5062 3.5062 7.6440 7.6440 9.9267 9.9267 12.3508 12.3508 12.3522 12.3525 k = 0.0776 0.0658 0.0571 ( 2417 PWs) bands (ev): -23.8605 -23.8605 -23.1844 -23.1844 -17.2665 -17.2665 -17.2639 -17.2639 -7.4948 -7.4948 -7.2557 -7.2557 -7.1743 -7.1742 -5.8480 -5.8480 -4.6343 -4.6343 -3.7321 -3.7321 -3.7269 -3.7269 1.2996 1.2996 1.3056 1.3102 1.7287 1.7287 1.7445 1.7492 3.5030 3.5030 7.6682 7.6682 9.8677 9.8677 12.3268 12.3268 12.3280 12.3284 k = 0.0690 0.0585 0.0508 ( 2417 PWs) bands (ev): -23.8622 -23.8622 -23.1837 -23.1837 -17.2657 -17.2657 -17.2631 -17.2631 -7.4908 -7.4908 -7.2518 -7.2518 -7.1714 -7.1713 -5.8525 -5.8525 -4.6302 -4.6302 -3.7349 -3.7349 -3.7295 -3.7295 1.2990 1.2990 1.3052 1.3094 1.7267 1.7267 1.7428 1.7470 3.5002 3.5002 7.6912 7.6912 9.8135 9.8135 12.3052 12.3052 12.3064 12.3067 k = 0.0603 0.0512 0.0444 ( 2417 PWs) bands (ev): -23.8637 -23.8637 -23.1832 -23.1832 -17.2650 -17.2650 -17.2624 -17.2624 -7.4873 -7.4873 -7.2483 -7.2483 -7.1687 -7.1687 -5.8563 -5.8563 -4.6266 -4.6266 -3.7374 -3.7374 -3.7319 -3.7319 1.2985 1.2985 1.3049 1.3086 1.7250 1.7250 1.7414 1.7451 3.4977 3.4977 7.7128 7.7128 9.7645 9.7645 12.2860 12.2860 12.2872 12.2875 k = 0.0517 0.0439 0.0381 ( 2405 PWs) bands (ev): -23.8650 -23.8650 -23.1826 -23.1826 -17.2644 -17.2644 -17.2617 -17.2617 -7.4842 -7.4842 -7.2452 -7.2452 -7.1664 -7.1664 -5.8597 -5.8597 -4.6235 -4.6235 -3.7396 -3.7395 -3.7339 -3.7339 1.2981 1.2981 1.3047 1.3079 1.7235 1.7235 1.7402 1.7435 3.4955 3.4955 7.7325 7.7325 9.7209 9.7209 12.2694 12.2694 12.2706 12.2708 k = 0.0431 0.0366 0.0317 ( 2405 PWs) bands (ev): -23.8661 -23.8661 -23.1822 -23.1822 -17.2639 -17.2639 -17.2612 -17.2612 -7.4817 -7.4817 -7.2427 -7.2427 -7.1645 -7.1644 -5.8624 -5.8624 -4.6210 -4.6210 -3.7415 -3.7414 -3.7356 -3.7356 1.2977 1.2977 1.3045 1.3072 1.7223 1.7223 1.7393 1.7421 3.4936 3.4936 7.7500 7.7500 9.6831 9.6831 12.2553 12.2553 12.2564 12.2566 k = 0.0345 0.0292 0.0254 ( 2417 PWs) bands (ev): -23.8671 -23.8671 -23.1818 -23.1818 -17.2634 -17.2634 -17.2608 -17.2608 -7.4796 -7.4796 -7.2406 -7.2406 -7.1629 -7.1628 -5.8647 -5.8647 -4.6189 -4.6189 -3.7430 -3.7430 -3.7371 -3.7371 1.2973 1.2973 1.3044 1.3066 1.7213 1.7213 1.7386 1.7408 3.4920 3.4920 7.7649 7.7649 9.6516 9.6516 12.2438 12.2438 12.2448 12.2450 k = 0.0259 0.0219 0.0190 ( 2411 PWs) bands (ev): -23.8678 -23.8678 -23.1816 -23.1816 -17.2631 -17.2631 -17.2604 -17.2604 -7.4779 -7.4779 -7.2389 -7.2389 -7.1616 -7.1616 -5.8664 -5.8664 -4.6173 -4.6173 -3.7442 -3.7442 -3.7382 -3.7382 1.2971 1.2971 1.3044 1.3060 1.7206 1.7206 1.7382 1.7399 3.4908 3.4908 7.7769 7.7769 9.6267 9.6267 12.2348 12.2348 12.2358 12.2359 k = 0.0172 0.0146 0.0127 ( 2423 PWs) bands (ev): -23.8683 -23.8683 -23.1814 -23.1814 -17.2629 -17.2629 -17.2602 -17.2602 -7.4768 -7.4768 -7.2377 -7.2377 -7.1607 -7.1607 -5.8676 -5.8676 -4.6162 -4.6162 -3.7451 -3.7451 -3.7390 -3.7390 1.2969 1.2969 1.3045 1.3056 1.7200 1.7200 1.7379 1.7391 3.4900 3.4900 7.7856 7.7856 9.6087 9.6087 12.2283 12.2283 12.2293 12.2294 k = 0.0086 0.0073 0.0063 ( 2423 PWs) bands (ev): -23.8686 -23.8686 -23.1812 -23.1812 -17.2627 -17.2627 -17.2601 -17.2601 -7.4761 -7.4761 -7.2370 -7.2370 -7.1602 -7.1602 -5.8683 -5.8683 -4.6155 -4.6155 -3.7456 -3.7456 -3.7395 -3.7395 1.2967 1.2967 1.3046 1.3052 1.7197 1.7197 1.7379 1.7385 3.4894 3.4894 7.7910 7.7910 9.5978 9.5978 12.2244 12.2244 12.2255 12.2255 k = 0.0000 0.0000 0.0000 ( 2423 PWs) bands (ev): -23.8687 -23.8687 -23.1812 -23.1812 -17.2627 -17.2627 -17.2600 -17.2600 -7.4759 -7.4759 -7.2368 -7.2368 -7.1600 -7.1600 -5.8685 -5.8685 -4.6153 -4.6153 -3.7458 -3.7458 -3.7397 -3.7397 1.2967 1.2967 1.3049 1.3049 1.7196 1.7196 1.7381 1.7381 3.4893 3.4893 7.7928 7.7928 9.5941 9.5941 12.2232 12.2232 12.2242 12.2242 k = 0.0000 0.0000 0.0000 ( 2423 PWs) bands (ev): -23.8687 -23.8687 -23.1812 -23.1812 -17.2627 -17.2627 -17.2600 -17.2600 -7.4759 -7.4759 -7.2368 -7.2368 -7.1600 -7.1600 -5.8685 -5.8685 -4.6153 -4.6153 -3.7458 -3.7458 -3.7397 -3.7397 1.2967 1.2967 1.3049 1.3049 1.7196 1.7196 1.7381 1.7381 3.4893 3.4893 7.7928 7.7928 9.5941 9.5941 12.2232 12.2232 12.2242 12.2242 k = 0.0083-0.0014-0.0097 ( 2423 PWs) bands (ev): -23.8686 -23.8686 -23.1814 -23.1814 -17.2627 -17.2627 -17.2601 -17.2601 -7.4822 -7.4700 -7.2448 -7.2299 -7.1600 -7.1600 -5.8685 -5.8658 -4.6156 -4.6156 -3.7457 -3.7457 -3.7396 -3.7396 1.2966 1.2968 1.3049 1.3049 1.7191 1.7192 1.7376 1.7376 3.4885 3.4887 7.7928 7.7928 9.5964 9.5964 12.2240 12.2241 12.2254 12.2255 k = 0.0165-0.0027-0.0193 ( 2419 PWs) bands (ev): -23.8680 -23.8680 -23.1818 -23.1818 -17.2628 -17.2628 -17.2602 -17.2602 -7.4890 -7.4646 -7.2538 -7.2240 -7.1602 -7.1601 -5.8658 -5.8603 -4.6167 -4.6166 -3.7456 -3.7455 -3.7394 -3.7394 1.2964 1.2969 1.3049 1.3050 1.7174 1.7178 1.7361 1.7362 3.4865 3.4868 7.7928 7.7928 9.6031 9.6032 12.2260 12.2260 12.2298 12.2300 k = 0.0248-0.0041-0.0290 ( 2411 PWs) bands (ev): -23.8672 -23.8672 -23.1826 -23.1826 -17.2630 -17.2630 -17.2604 -17.2603 -7.4961 -7.4597 -7.2637 -7.2193 -7.1605 -7.1602 -5.8603 -5.8522 -4.6183 -4.6183 -3.7455 -3.7453 -3.7390 -3.7388 1.2962 1.2970 1.3049 1.3051 1.7146 1.7152 1.7340 1.7342 3.4831 3.4837 7.7928 7.7928 9.6142 9.6145 12.2290 12.2291 12.2374 12.2377 k = 0.0331-0.0055-0.0386 ( 2411 PWs) bands (ev): -23.8659 -23.8659 -23.1836 -23.1836 -17.2633 -17.2632 -17.2606 -17.2605 -7.5037 -7.4553 -7.2745 -7.2155 -7.1610 -7.1604 -5.8521 -5.8415 -4.6207 -4.6206 -3.7455 -3.7451 -3.7384 -3.7379 1.2957 1.2969 1.3049 1.3053 1.7102 1.7112 1.7315 1.7319 3.4785 3.4792 7.7927 7.7928 9.6297 9.6301 12.2332 12.2333 12.2479 12.2483 k = 0.0414-0.0068-0.0483 ( 2411 PWs) bands (ev): -23.8644 -23.8644 -23.1850 -23.1850 -17.2638 -17.2636 -17.2609 -17.2607 -7.5115 -7.4514 -7.2859 -7.2127 -7.1619 -7.1607 -5.8413 -5.8284 -4.6237 -4.6236 -3.7458 -3.7450 -3.7373 -3.7365 1.2949 1.2966 1.3049 1.3056 1.7044 1.7058 1.7289 1.7296 3.4727 3.4736 7.7927 7.7928 9.6496 9.6500 12.2386 12.2388 12.2614 12.2619 k = 0.0496-0.0082-0.0579 ( 2411 PWs) bands (ev): -23.8625 -23.8625 -23.1866 -23.1866 -17.2643 -17.2640 -17.2613 -17.2610 -7.5196 -7.4481 -7.2980 -7.2107 -7.1633 -7.1611 -5.8280 -5.8131 -4.6274 -4.6272 -3.7464 -3.7452 -3.7358 -3.7347 1.2936 1.2957 1.3049 1.3060 1.6974 1.6991 1.7264 1.7273 3.4658 3.4668 7.7925 7.7927 9.6736 9.6741 12.2453 12.2455 12.2777 12.2783 k = 0.0579-0.0096-0.0676 ( 2411 PWs) bands (ev): -23.8603 -23.8603 -23.1885 -23.1885 -17.2650 -17.2645 -17.2617 -17.2613 -7.5278 -7.4454 -7.3104 -7.2093 -7.1651 -7.1616 -5.8124 -5.7956 -4.6316 -4.6315 -3.7471 -3.7457 -3.7338 -3.7324 1.2915 1.2940 1.3051 1.3066 1.6894 1.6914 1.7239 1.7251 3.4578 3.4589 7.7924 7.7926 9.7016 9.7022 12.2532 12.2536 12.2967 12.2974 k = 0.0662-0.0109-0.0773 ( 2415 PWs) bands (ev): -23.8578 -23.8578 -23.1907 -23.1907 -17.2658 -17.2652 -17.2622 -17.2616 -7.5362 -7.4431 -7.3231 -7.2086 -7.1675 -7.1623 -5.7946 -5.7762 -4.6365 -4.6363 -3.7481 -3.7465 -3.7315 -3.7298 1.2882 1.2911 1.3056 1.3073 1.6810 1.6832 1.7214 1.7228 3.4488 3.4501 7.7921 7.7923 9.7334 9.7342 12.2625 12.2629 12.3182 12.3190 k = 0.0745-0.0123-0.0869 ( 2411 PWs) bands (ev): -23.8550 -23.8550 -23.1932 -23.1932 -17.2668 -17.2660 -17.2626 -17.2618 -7.5446 -7.4415 -7.3359 -7.2082 -7.1705 -7.1631 -5.7748 -5.7551 -4.6419 -4.6417 -3.7493 -3.7474 -3.7287 -3.7267 1.2837 1.2868 1.3063 1.3081 1.6725 1.6750 1.7188 1.7204 3.4389 3.4404 7.7918 7.7920 9.7690 9.7698 12.2732 12.2736 12.3421 12.3430 k = 0.0827-0.0137-0.0966 ( 2411 PWs) bands (ev): -23.8518 -23.8518 -23.1958 -23.1958 -17.2678 -17.2669 -17.2631 -17.2622 -7.5530 -7.4404 -7.3487 -7.2083 -7.1741 -7.1641 -5.7533 -5.7324 -4.6478 -4.6477 -3.7508 -3.7487 -3.7255 -3.7233 1.2776 1.2809 1.3074 1.3091 1.6645 1.6672 1.7162 1.7179 3.4282 3.4298 7.7913 7.7916 9.8080 9.8089 12.2852 12.2857 12.3683 12.3693 k = 0.0910-0.0151-0.1062 ( 2405 PWs) bands (ev): -23.8485 -23.8485 -23.1987 -23.1987 -17.2690 -17.2680 -17.2635 -17.2625 -7.5613 -7.4399 -7.3613 -7.2086 -7.1783 -7.1652 -5.7302 -5.7083 -4.6542 -4.6541 -3.7525 -3.7502 -3.7220 -3.7196 1.2698 1.2731 1.3086 1.3103 1.6574 1.6601 1.7134 1.7153 3.4169 3.4186 7.7907 7.7910 9.8502 9.8512 12.2987 12.2993 12.3966 12.3977 k = 0.0993-0.0164-0.1159 ( 2403 PWs) bands (ev): -23.8448 -23.8448 -23.2018 -23.2018 -17.2703 -17.2692 -17.2640 -17.2628 -7.5694 -7.4401 -7.3734 -7.2093 -7.1830 -7.1665 -5.7057 -5.6832 -4.6611 -4.6610 -3.7545 -3.7519 -3.7181 -3.7155 1.2599 1.2633 1.3099 1.3115 1.6514 1.6542 1.7105 1.7127 3.4050 3.4069 7.7899 7.7902 9.8954 9.8966 12.3137 12.3144 12.4268 12.4280 k = 0.1076-0.0178-0.1255 ( 2405 PWs) bands (ev): -23.8409 -23.8409 -23.2051 -23.2051 -17.2718 -17.2705 -17.2644 -17.2632 -7.5773 -7.4412 -7.3849 -7.2103 -7.1883 -7.1679 -5.6801 -5.6571 -4.6685 -4.6683 -3.7567 -3.7540 -3.7140 -3.7112 1.2480 1.2514 1.3114 1.3129 1.6469 1.6496 1.7076 1.7101 3.3926 3.3947 7.7888 7.7892 9.9434 9.9447 12.3301 12.3309 12.4586 12.4599 k = 0.1158-0.0192-0.1352 ( 2409 PWs) bands (ev): -23.8369 -23.8368 -23.2085 -23.2085 -17.2733 -17.2720 -17.2649 -17.2635 -7.5849 -7.4434 -7.3953 -7.2117 -7.1938 -7.1695 -5.6536 -5.6303 -4.6762 -4.6761 -3.7592 -3.7563 -3.7095 -3.7065 1.2340 1.2375 1.3129 1.3144 1.6439 1.6466 1.7048 1.7075 3.3800 3.3821 7.7875 7.7880 9.9939 9.9953 12.3482 12.3491 12.4919 12.4933 k = 0.1241-0.0205-0.1449 ( 2411 PWs) bands (ev): -23.8326 -23.8326 -23.2121 -23.2121 -17.2749 -17.2736 -17.2653 -17.2639 -7.5922 -7.4469 -7.4044 -7.2138 -7.1992 -7.1712 -5.6264 -5.6030 -4.6843 -4.6842 -3.7620 -3.7590 -3.7048 -3.7016 1.2182 1.2216 1.3146 1.3159 1.6425 1.6451 1.7020 1.7051 3.3671 3.3693 7.7860 7.7865 10.0466 10.0482 12.3678 12.3688 12.5266 12.5281 k = 0.1324-0.0219-0.1545 ( 2415 PWs) bands (ev): -23.8281 -23.8281 -23.2158 -23.2158 -17.2767 -17.2753 -17.2658 -17.2644 -7.5991 -7.4521 -7.4116 -7.2172 -7.2039 -7.1730 -5.5988 -5.5755 -4.6928 -4.6926 -3.7651 -3.7619 -3.6998 -3.6964 1.2006 1.2040 1.3162 1.3175 1.6424 1.6451 1.6996 1.7031 3.3542 3.3565 7.7841 7.7847 10.1013 10.1029 12.3891 12.3902 12.5622 12.5638 k = 0.1406-0.0233-0.1642 ( 2417 PWs) bands (ev): -23.8235 -23.8235 -23.2196 -23.2196 -17.2786 -17.2771 -17.2663 -17.2648 -7.6055 -7.4589 -7.4170 -7.2224 -7.2073 -7.1748 -5.5710 -5.5479 -4.7015 -4.7013 -3.7685 -3.7652 -3.6946 -3.6910 1.1816 1.1850 1.3179 1.3191 1.6433 1.6463 1.6977 1.7017 3.3413 3.3437 7.7820 7.7825 10.1576 10.1594 12.4120 12.4133 12.5988 12.6005 k = 0.1489-0.0246-0.1738 ( 2417 PWs) bands (ev): -23.8188 -23.8187 -23.2235 -23.2234 -17.2805 -17.2790 -17.2668 -17.2652 -7.6113 -7.4668 -7.4210 -7.2291 -7.2096 -7.1767 -5.5432 -5.5204 -4.7104 -4.7102 -3.7723 -3.7687 -3.6891 -3.6853 1.1614 1.1650 1.3196 1.3208 1.6447 1.6481 1.6967 1.7013 3.3286 3.3311 7.7794 7.7801 10.2153 10.2172 12.4367 12.4381 12.6360 12.6378 k = 0.1572-0.0260-0.1835 ( 2419 PWs) bands (ev): -23.8139 -23.8139 -23.2273 -23.2273 -17.2826 -17.2810 -17.2673 -17.2657 -7.6167 -7.4754 -7.4240 -7.2368 -7.2113 -7.1787 -5.5156 -5.4933 -4.7195 -4.7193 -3.7763 -3.7727 -3.6835 -3.6795 1.1405 1.1441 1.3212 1.3224 1.6460 1.6501 1.6972 1.7024 3.3162 3.3188 7.7765 7.7772 10.2740 10.2761 12.4631 12.4646 12.6737 12.6756 k = 0.1655-0.0274-0.1932 ( 2419 PWs) bands (ev): -23.8090 -23.8090 -23.2312 -23.2312 -17.2847 -17.2831 -17.2679 -17.2662 -7.6215 -7.4842 -7.4263 -7.2450 -7.2128 -7.1807 -5.4885 -5.4668 -4.7288 -4.7285 -3.7807 -3.7769 -3.6777 -3.6735 1.1191 1.1230 1.3228 1.3240 1.6466 1.6514 1.6996 1.7052 3.3041 3.3068 7.7732 7.7739 10.3336 10.3358 12.4912 12.4929 12.7116 12.7136 k = 0.1737-0.0287-0.2028 ( 2413 PWs) bands (ev): -23.8040 -23.8040 -23.2351 -23.2351 -17.2869 -17.2853 -17.2684 -17.2667 -7.6256 -7.4929 -7.4282 -7.2536 -7.2141 -7.1827 -5.4621 -5.4410 -4.7382 -4.7379 -3.7853 -3.7814 -3.6717 -3.6673 1.0977 1.1017 1.3243 1.3255 1.6463 1.6516 1.7043 1.7102 3.2926 3.2954 7.7694 7.7702 10.3936 10.3959 12.5210 12.5229 12.7497 12.7518 k = 0.1820-0.0301-0.2125 ( 2415 PWs) bands (ev): -23.7990 -23.7990 -23.2390 -23.2389 -17.2892 -17.2875 -17.2690 -17.2673 -7.6291 -7.5014 -7.4297 -7.2624 -7.2154 -7.1847 -5.4365 -5.4162 -4.7477 -4.7473 -3.7902 -3.7862 -3.6656 -3.6610 1.0765 1.0808 1.3256 1.3270 1.6450 1.6506 1.7112 1.7170 3.2817 3.2845 7.7652 7.7660 10.4538 10.4563 12.5526 12.5546 12.7877 12.7899 k = 0.1903-0.0315-0.2221 ( 2415 PWs) bands (ev): -23.7941 -23.7941 -23.2427 -23.2427 -17.2916 -17.2899 -17.2696 -17.2679 -7.6320 -7.5096 -7.4309 -7.2714 -7.2166 -7.1868 -5.4120 -5.3925 -4.7572 -4.7567 -3.7954 -3.7913 -3.6594 -3.6546 1.0558 1.0604 1.3268 1.3284 1.6430 1.6488 1.7199 1.7255 3.2715 3.2743 7.7605 7.7613 10.5138 10.5165 12.5859 12.5881 12.8255 12.8278 k = 0.1986-0.0328-0.2318 ( 2413 PWs) bands (ev): -23.7892 -23.7891 -23.2464 -23.2464 -17.2940 -17.2922 -17.2703 -17.2685 -7.6343 -7.5174 -7.4319 -7.2805 -7.2178 -7.1888 -5.3887 -5.3701 -4.7667 -4.7662 -3.8008 -3.7966 -3.6532 -3.6481 1.0360 1.0409 1.3279 1.3296 1.6404 1.6463 1.7301 1.7353 3.2621 3.2650 7.7553 7.7562 10.5735 10.5763 12.6208 12.6231 12.8629 12.8654 k = 0.2068-0.0342-0.2414 ( 2411 PWs) bands (ev): -23.7843 -23.7843 -23.2499 -23.2499 -17.2964 -17.2947 -17.2709 -17.2691 -7.6359 -7.5249 -7.4326 -7.2896 -7.2190 -7.1907 -5.3669 -5.3492 -4.7762 -4.7756 -3.8064 -3.8020 -3.6469 -3.6417 1.0171 1.0224 1.3287 1.3307 1.6375 1.6434 1.7413 1.7462 3.2535 3.2564 7.7496 7.7506 10.6325 10.6354 12.6573 12.6597 12.8999 12.9025 k = 0.2151-0.0356-0.2511 ( 2415 PWs) bands (ev): -23.7796 -23.7796 -23.2533 -23.2533 -17.2989 -17.2971 -17.2716 -17.2698 -7.6369 -7.5319 -7.4330 -7.2987 -7.2202 -7.1927 -5.3466 -5.3299 -4.7856 -4.7849 -3.8122 -3.8077 -3.6406 -3.6352 0.9996 1.0053 1.3293 1.3315 1.6345 1.6403 1.7532 1.7579 3.2459 3.2488 7.7435 7.7445 10.6905 10.6936 12.6953 12.6978 12.9363 12.9391 k = 0.2234-0.0369-0.2608 ( 2423 PWs) bands (ev): -23.7750 -23.7750 -23.2564 -23.2564 -17.3014 -17.2997 -17.2724 -17.2706 -7.6372 -7.5385 -7.4331 -7.3077 -7.2213 -7.1946 -5.3280 -5.3124 -4.7948 -4.7941 -3.8180 -3.8134 -3.6344 -3.6288 0.9834 0.9895 1.3297 1.3321 1.6314 1.6373 1.7658 1.7702 3.2393 3.2422 7.7368 7.7379 10.7474 10.7506 12.7346 12.7372 12.9720 12.9751 k = 0.2317-0.0383-0.2704 ( 2423 PWs) bands (ev): -23.7705 -23.7705 -23.2594 -23.2594 -17.3040 -17.3022 -17.2732 -17.2713 -7.6369 -7.5447 -7.4328 -7.3166 -7.2224 -7.1964 -5.3113 -5.2968 -4.8040 -4.8031 -3.8240 -3.8193 -3.6283 -3.6224 0.9689 0.9754 1.3298 1.3325 1.6284 1.6342 1.7788 1.7830 3.2338 3.2367 7.7296 7.7308 10.8028 10.8061 12.7751 12.7777 13.0072 13.0105 k = 0.2399-0.0397-0.2801 ( 2421 PWs) bands (ev): -23.7663 -23.7663 -23.2621 -23.2621 -17.3065 -17.3047 -17.2740 -17.2721 -7.6360 -7.5505 -7.4322 -7.3254 -7.2235 -7.1982 -5.2965 -5.2832 -4.8129 -4.8120 -3.8299 -3.8251 -3.6223 -3.6162 0.9561 0.9631 1.3297 1.3326 1.6256 1.6314 1.7921 1.7961 3.2293 3.2322 7.7219 7.7232 10.8566 10.8600 12.8165 12.8192 13.0416 13.0453 k = 0.2482-0.0411-0.2897 ( 2425 PWs) bands (ev): -23.7622 -23.7622 -23.2646 -23.2646 -17.3090 -17.3073 -17.2748 -17.2730 -7.6345 -7.5560 -7.4312 -7.3339 -7.2245 -7.1999 -5.2838 -5.2717 -4.8216 -4.8207 -3.8358 -3.8308 -3.6165 -3.6101 0.9450 0.9525 1.3292 1.3325 1.6229 1.6286 1.8056 1.8095 3.2260 3.2289 7.7138 7.7150 10.9085 10.9120 12.8585 12.8611 13.0754 13.0795 k = 0.2565-0.0424-0.2994 ( 2425 PWs) bands (ev): -23.7584 -23.7584 -23.2667 -23.2667 -17.3116 -17.3098 -17.2758 -17.2739 -7.6325 -7.5610 -7.4298 -7.3422 -7.2254 -7.2016 -5.2732 -5.2623 -4.8301 -4.8291 -3.8416 -3.8365 -3.6108 -3.6043 0.9359 0.9438 1.3285 1.3320 1.6205 1.6262 1.8192 1.8230 3.2238 3.2267 7.7051 7.7065 10.9584 10.9619 12.9007 12.9033 13.1086 13.1131 k = 0.2647-0.0438-0.3090 ( 2421 PWs) bands (ev): -23.7549 -23.7549 -23.2686 -23.2686 -17.3141 -17.3123 -17.2767 -17.2748 -7.6300 -7.5657 -7.4279 -7.3501 -7.2263 -7.2032 -5.2648 -5.2551 -4.8382 -4.8373 -3.8472 -3.8420 -3.6054 -3.5987 0.9286 0.9370 1.3274 1.3314 1.6184 1.6239 1.8329 1.8365 3.2228 3.2256 7.6960 7.6974 11.0061 11.0097 12.9426 12.9452 13.1413 13.1464 k = 0.2730-0.0452-0.3187 ( 2427 PWs) bands (ev): -23.7516 -23.7516 -23.2702 -23.2702 -17.3165 -17.3147 -17.2777 -17.2759 -7.6271 -7.5700 -7.4257 -7.3578 -7.2270 -7.2047 -5.2585 -5.2501 -4.8461 -4.8452 -3.8527 -3.8473 -3.6003 -3.5934 0.9233 0.9322 1.3261 1.3305 1.6166 1.6219 1.8465 1.8501 3.2230 3.2257 7.6865 7.6880 11.0515 11.0552 12.9836 12.9861 13.1739 13.1796 k = 0.2813-0.0465-0.3284 ( 2429 PWs) bands (ev): -23.7487 -23.7486 -23.2715 -23.2714 -17.3189 -17.3172 -17.2788 -17.2769 -7.6239 -7.5739 -7.4231 -7.3650 -7.2277 -7.2061 -5.2546 -5.2474 -4.8537 -4.8528 -3.8578 -3.8523 -3.5955 -3.5884 0.9198 0.9292 1.3246 1.3293 1.6151 1.6201 1.8601 1.8636 3.2243 3.2269 7.6766 7.6781 11.0946 11.0982 13.0227 13.0252 13.2067 13.2130 k = 0.2896-0.0479-0.3380 ( 2423 PWs) bands (ev): -23.7460 -23.7459 -23.2724 -23.2724 -17.3213 -17.3195 -17.2799 -17.2780 -7.6203 -7.5775 -7.4201 -7.3717 -7.2283 -7.2074 -5.2528 -5.2468 -4.8608 -4.8600 -3.8627 -3.8570 -3.5910 -3.5837 0.9182 0.9282 1.3228 1.3280 1.6138 1.6186 1.8736 1.8771 3.2267 3.2293 7.6663 7.6678 11.1351 11.1387 13.0592 13.0617 13.2403 13.2471 k = 0.2978-0.0493-0.3477 ( 2415 PWs) bands (ev): -23.7436 -23.7435 -23.2730 -23.2730 -17.3236 -17.3218 -17.2810 -17.2792 -7.6165 -7.5807 -7.4166 -7.3779 -7.2287 -7.2086 -5.2532 -5.2484 -4.8676 -4.8669 -3.8672 -3.8614 -3.5869 -3.5795 0.9184 0.9289 1.3209 1.3266 1.6128 1.6172 1.8870 1.8904 3.2302 3.2327 7.6556 7.6572 11.1731 11.1767 13.0920 13.0945 13.2752 13.2824 k = 0.3061-0.0506-0.3573 ( 2413 PWs) bands (ev): -23.7415 -23.7415 -23.2733 -23.2733 -17.3258 -17.3241 -17.2822 -17.2804 -7.6127 -7.5836 -7.4129 -7.3835 -7.2290 -7.2097 -5.2557 -5.2520 -4.8740 -4.8734 -3.8714 -3.8654 -3.5833 -3.5757 0.9203 0.9312 1.3189 1.3251 1.6119 1.6160 1.9001 1.9036 3.2347 3.2372 7.6447 7.6463 11.2085 11.2121 13.1205 13.1229 13.3118 13.3191 k = 0.3144-0.0520-0.3670 ( 2407 PWs) bands (ev): -23.7397 -23.7397 -23.2733 -23.2733 -17.3280 -17.3262 -17.2834 -17.2816 -7.6091 -7.5859 -7.4088 -7.3885 -7.2292 -7.2107 -5.2603 -5.2575 -4.8800 -4.8794 -3.8752 -3.8690 -3.5800 -3.5723 0.9238 0.9352 1.3169 1.3236 1.6111 1.6148 1.9131 1.9166 3.2402 3.2427 7.6335 7.6352 11.2413 11.2448 13.1442 13.1463 13.3500 13.3574 k = 0.3227-0.0534-0.3766 ( 2409 PWs) bands (ev): -23.7382 -23.7382 -23.2731 -23.2730 -17.3300 -17.3283 -17.2847 -17.2829 -7.6058 -7.5876 -7.4044 -7.3928 -7.2292 -7.2116 -5.2669 -5.2647 -4.8856 -4.8851 -3.8785 -3.8723 -3.5772 -3.5694 0.9287 0.9406 1.3149 1.3222 1.6104 1.6138 1.9259 1.9294 3.2467 3.2490 7.6221 7.6238 11.2716 11.2750 13.1629 13.1648 13.3896 13.3967 k = 0.3309-0.0547-0.3863 ( 2407 PWs) bands (ev): -23.7369 -23.7369 -23.2725 -23.2725 -17.3320 -17.3303 -17.2860 -17.2842 -7.6033 -7.5884 -7.3998 -7.3963 -7.2291 -7.2123 -5.2754 -5.2734 -4.8907 -4.8903 -3.8814 -3.8751 -3.5749 -3.5670 0.9349 0.9472 1.3130 1.3210 1.6096 1.6127 1.9384 1.9420 3.2539 3.2562 7.6105 7.6122 11.2992 11.3025 13.1770 13.1785 13.4296 13.4364 k = 0.3392-0.0561-0.3960 ( 2405 PWs) bands (ev): -23.7360 -23.7360 -23.2717 -23.2717 -17.3338 -17.3322 -17.2874 -17.2856 -7.6019 -7.5881 -7.3991 -7.3948 -7.2288 -7.2129 -5.2857 -5.2835 -4.8955 -4.8950 -3.8839 -3.8775 -3.5730 -3.5651 0.9422 0.9550 1.3114 1.3199 1.6088 1.6115 1.9507 1.9543 3.2620 3.2641 7.5989 7.6006 11.3243 11.3274 13.1866 13.1879 13.4692 13.4756 k = 0.3475-0.0575-0.4056 ( 2411 PWs) bands (ev): -23.7353 -23.7353 -23.2707 -23.2707 -17.3356 -17.3339 -17.2888 -17.2870 -7.6017 -7.5867 -7.4008 -7.3899 -7.2284 -7.2135 -5.2976 -5.2948 -4.8999 -4.8993 -3.8860 -3.8796 -3.5716 -3.5637 0.9505 0.9636 1.3100 1.3192 1.6079 1.6103 1.9627 1.9664 3.2706 3.2727 7.5872 7.5889 11.3469 11.3499 13.1924 13.1934 13.5074 13.5133 k = 0.3558-0.0588-0.4153 ( 2411 PWs) bands (ev): -23.7348 -23.7348 -23.2695 -23.2695 -17.3372 -17.3356 -17.2901 -17.2885 -7.6022 -7.5848 -7.4017 -7.3848 -7.2278 -7.2138 -5.3106 -5.3073 -4.9038 -4.9032 -3.8877 -3.8812 -3.5706 -3.5628 0.9595 0.9729 1.3091 1.3189 1.6067 1.6089 1.9745 1.9782 3.2799 3.2818 7.5755 7.5773 11.3670 11.3698 13.1946 13.1955 13.5429 13.5484 k = 0.3640-0.0602-0.4249 ( 2411 PWs) bands (ev): -23.7345 -23.7345 -23.2682 -23.2682 -17.3387 -17.3371 -17.2916 -17.2899 -7.6029 -7.5830 -7.4016 -7.3797 -7.2270 -7.2140 -5.3246 -5.3207 -4.9074 -4.9067 -3.8890 -3.8825 -3.5700 -3.5623 0.9690 0.9827 1.3088 1.3191 1.6051 1.6072 1.9859 1.9896 3.2895 3.2914 7.5640 7.5657 11.3848 11.3875 13.1937 13.1946 13.5748 13.5798 k = 0.3723-0.0616-0.4346 ( 2417 PWs) bands (ev): -23.7344 -23.7344 -23.2667 -23.2667 -17.3401 -17.3386 -17.2930 -17.2914 -7.6037 -7.5815 -7.4007 -7.3746 -7.2261 -7.2141 -5.3393 -5.3349 -4.9106 -4.9099 -3.8898 -3.8834 -3.5699 -3.5623 0.9789 0.9927 1.3090 1.3199 1.6033 1.6054 1.9970 2.0007 3.2995 3.3013 7.5526 7.5543 11.4003 11.4028 13.1902 13.1910 13.6022 13.6068 k = 0.3806-0.0629-0.4443 ( 2413 PWs) bands (ev): -23.7344 -23.7344 -23.2651 -23.2651 -17.3413 -17.3399 -17.2944 -17.2928 -7.6044 -7.5803 -7.3988 -7.3696 -7.2250 -7.2141 -5.3545 -5.3497 -4.9135 -4.9127 -3.8904 -3.8840 -3.5701 -3.5627 0.9888 1.0028 1.3100 1.3213 1.6010 1.6032 2.0078 2.0115 3.3098 3.3114 7.5414 7.5431 11.4136 11.4160 13.1846 13.1853 13.6247 13.6289 k = 0.3888-0.0643-0.4539 ( 2409 PWs) bands (ev): -23.7346 -23.7346 -23.2634 -23.2634 -17.3425 -17.3410 -17.2958 -17.2943 -7.6049 -7.5797 -7.3961 -7.3648 -7.2238 -7.2139 -5.3700 -5.3649 -4.9160 -4.9151 -3.8905 -3.8844 -3.5707 -3.5635 0.9987 1.0126 1.3118 1.3235 1.5983 1.6007 2.0181 2.0218 3.3201 3.3216 7.5306 7.5322 11.4250 11.4271 13.1771 13.1779 13.6424 13.6461 k = 0.3971-0.0657-0.4636 ( 2407 PWs) bands (ev): -23.7349 -23.7349 -23.2617 -23.2617 -17.3435 -17.3421 -17.2972 -17.2957 -7.6053 -7.5795 -7.3927 -7.3602 -7.2224 -7.2135 -5.3855 -5.3802 -4.9182 -4.9173 -3.8904 -3.8845 -3.5716 -3.5646 1.0084 1.0220 1.3145 1.3264 1.5952 1.5978 2.0281 2.0316 3.3303 3.3318 7.5202 7.5217 11.4344 11.4363 13.1684 13.1691 13.6556 13.6589 k = 0.4054-0.0671-0.4732 ( 2407 PWs) bands (ev): -23.7353 -23.7353 -23.2600 -23.2600 -17.3444 -17.3431 -17.2985 -17.2971 -7.6056 -7.5798 -7.3887 -7.3559 -7.2210 -7.2130 -5.4007 -5.3954 -4.9201 -4.9192 -3.8901 -3.8843 -3.5727 -3.5660 1.0175 1.0309 1.3180 1.3300 1.5917 1.5945 2.0376 2.0410 3.3404 3.3418 7.5102 7.5117 11.4421 11.4438 13.1587 13.1593 13.6650 13.6678 k = 0.4137-0.0684-0.4829 ( 2409 PWs) bands (ev): -23.7357 -23.7357 -23.2583 -23.2583 -17.3452 -17.3439 -17.2998 -17.2985 -7.6057 -7.5805 -7.3844 -7.3520 -7.2195 -7.2124 -5.4156 -5.4102 -4.9217 -4.9209 -3.8895 -3.8840 -3.5740 -3.5676 1.0262 1.0389 1.3225 1.3344 1.5878 1.5908 2.0465 2.0498 3.3502 3.3514 7.5007 7.5021 11.4482 11.4498 13.1484 13.1490 13.6715 13.6739 k = 0.4219-0.0698-0.4925 ( 2411 PWs) bands (ev): -23.7362 -23.7362 -23.2567 -23.2567 -17.3458 -17.3447 -17.3010 -17.2998 -7.6056 -7.5815 -7.3797 -7.3485 -7.2179 -7.2118 -5.4298 -5.4246 -4.9231 -4.9223 -3.8887 -3.8836 -3.5754 -3.5694 1.0341 1.0461 1.3278 1.3394 1.5835 1.5867 2.0549 2.0580 3.3595 3.3607 7.4919 7.4932 11.4530 11.4544 13.1379 13.1385 13.6757 13.6778 k = 0.4302-0.0712-0.5022 ( 2413 PWs) bands (ev): -23.7367 -23.7367 -23.2552 -23.2552 -17.3464 -17.3453 -17.3022 -17.3011 -7.6053 -7.5828 -7.3748 -7.3455 -7.2164 -7.2110 -5.4432 -5.4382 -4.9243 -4.9236 -3.8878 -3.8830 -3.5769 -3.5714 1.0413 1.0525 1.3338 1.3449 1.5790 1.5823 2.0626 2.0655 3.3684 3.3694 7.4837 7.4849 11.4565 11.4577 13.1276 13.1281 13.6784 13.6801 k = 0.4385-0.0725-0.5119 ( 2411 PWs) bands (ev): -23.7372 -23.7372 -23.2538 -23.2538 -17.3468 -17.3459 -17.3032 -17.3022 -7.6049 -7.5843 -7.3699 -7.3429 -7.2148 -7.2102 -5.4555 -5.4509 -4.9253 -4.9246 -3.8868 -3.8825 -3.5783 -3.5734 1.0476 1.0578 1.3404 1.3509 1.5743 1.5777 2.0697 2.0724 3.3765 3.3774 7.4763 7.4774 11.4591 11.4601 13.1177 13.1181 13.6799 13.6813 k = 0.5615 0.3516-0.1436 ( 2411 PWs) bands (ev): -23.7372 -23.7372 -23.2538 -23.2538 -17.3468 -17.3459 -17.3032 -17.3022 -7.6049 -7.5843 -7.3699 -7.3429 -7.2148 -7.2102 -5.4555 -5.4509 -4.9253 -4.9246 -3.8868 -3.8825 -3.5783 -3.5734 1.0476 1.0578 1.3404 1.3509 1.5743 1.5777 2.0697 2.0724 3.3765 3.3774 7.4763 7.4774 11.4591 11.4601 13.1177 13.1181 13.6799 13.6813 k = 0.5538 0.3606-0.1436 ( 2411 PWs) bands (ev): -23.7376 -23.7376 -23.2525 -23.2525 -17.3472 -17.3463 -17.3041 -17.3032 -7.6044 -7.5858 -7.3655 -7.3410 -7.2134 -7.2095 -5.4659 -5.4617 -4.9260 -4.9254 -3.8858 -3.8819 -3.5796 -3.5752 1.0529 1.0620 1.3468 1.3565 1.5699 1.5732 2.0757 2.0780 3.3834 3.3842 7.4701 7.4711 11.4607 11.4616 13.1092 13.1095 13.6807 13.6819 k = 0.5461 0.3697-0.1436 ( 2412 PWs) bands (ev): -23.7380 -23.7380 -23.2515 -23.2515 -17.3474 -17.3467 -17.3049 -17.3041 -7.6037 -7.5874 -7.3611 -7.3397 -7.2121 -7.2088 -5.4752 -5.4714 -4.9267 -4.9261 -3.8849 -3.8814 -3.5809 -3.5769 1.0574 1.0654 1.3533 1.3621 1.5656 1.5688 2.0809 2.0830 3.3896 3.3903 7.4646 7.4655 11.4618 11.4625 13.1014 13.1017 13.6811 13.6820 k = 0.5384 0.3788-0.1436 ( 2412 PWs) bands (ev): -23.7384 -23.7384 -23.2505 -23.2505 -17.3476 -17.3470 -17.3056 -17.3049 -7.6029 -7.5891 -7.3571 -7.3388 -7.2109 -7.2081 -5.4831 -5.4798 -4.9271 -4.9267 -3.8839 -3.8810 -3.5819 -3.5786 1.0613 1.0680 1.3596 1.3673 1.5615 1.5644 2.0855 2.0873 3.3950 3.3955 7.4599 7.4607 11.4625 11.4631 13.0945 13.0948 13.6812 13.6820 k = 0.5308 0.3878-0.1436 ( 2412 PWs) bands (ev): -23.7387 -23.7387 -23.2497 -23.2497 -17.3478 -17.3473 -17.3061 -17.3056 -7.6020 -7.5907 -7.3533 -7.3384 -7.2098 -7.2076 -5.4897 -5.4870 -4.9275 -4.9272 -3.8830 -3.8807 -3.5828 -3.5800 1.0645 1.0699 1.3655 1.3719 1.5578 1.5604 2.0893 2.0908 3.3994 3.3999 7.4561 7.4567 11.4628 11.4633 13.0888 13.0890 13.6812 13.6818 k = 0.5231 0.3969-0.1436 ( 2408 PWs) bands (ev): -23.7389 -23.7389 -23.2491 -23.2491 -17.3479 -17.3475 -17.3066 -17.3061 -7.6009 -7.5924 -7.3499 -7.3386 -7.2088 -7.2072 -5.4948 -5.4928 -4.9278 -4.9275 -3.8822 -3.8804 -3.5834 -3.5813 1.0671 1.0712 1.3707 1.3757 1.5548 1.5569 2.0924 2.0935 3.4030 3.4033 7.4531 7.4535 11.4630 11.4634 13.0842 13.0843 13.6812 13.6816 k = 0.5154 0.4060-0.1436 ( 2410 PWs) bands (ev): -23.7391 -23.7391 -23.2486 -23.2486 -17.3479 -17.3476 -17.3069 -17.3066 -7.5997 -7.5940 -7.3468 -7.3392 -7.2081 -7.2070 -5.4984 -5.4970 -4.9280 -4.9278 -3.8816 -3.8803 -3.5837 -3.5824 1.0692 1.0719 1.3750 1.3784 1.5525 1.5540 2.0946 2.0954 3.4056 3.4058 7.4509 7.4512 11.4631 11.4633 13.0809 13.0809 13.6811 13.6814 k = 0.5077 0.4150-0.1436 ( 2416 PWs) bands (ev): -23.7392 -23.7392 -23.2484 -23.2484 -17.3479 -17.3478 -17.3070 -17.3069 -7.5984 -7.5956 -7.3442 -7.3404 -7.2075 -7.2070 -5.5004 -5.4997 -4.9281 -4.9280 -3.8810 -3.8804 -3.5838 -3.5831 1.0707 1.0721 1.3780 1.3797 1.5513 1.5521 2.0961 2.0964 3.4071 3.4073 7.4496 7.4498 11.4631 11.4632 13.0788 13.0789 13.6811 13.6813 k = 0.5000 0.4241-0.1436 ( 2412 PWs) bands (ev): -23.7392 -23.7392 -23.2483 -23.2483 -17.3479 -17.3479 -17.3070 -17.3070 -7.5970 -7.5970 -7.3421 -7.3421 -7.2071 -7.2071 -5.5009 -5.5009 -4.9280 -4.9280 -3.8806 -3.8806 -3.5836 -3.5836 1.0717 1.0717 1.3796 1.3796 1.5511 1.5511 2.0967 2.0967 3.4077 3.4077 7.4493 7.4493 11.4632 11.4632 13.0782 13.0782 13.6812 13.6812 k = 0.5000 0.4241-0.1436 ( 2412 PWs) bands (ev): -23.7392 -23.7392 -23.2483 -23.2483 -17.3479 -17.3479 -17.3070 -17.3070 -7.5970 -7.5970 -7.3421 -7.3421 -7.2071 -7.2071 -5.5009 -5.5009 -4.9280 -4.9280 -3.8806 -3.8806 -3.5836 -3.5836 1.0717 1.0717 1.3796 1.3796 1.5511 1.5511 2.0967 2.0967 3.4077 3.4077 7.4493 7.4493 11.4632 11.4632 13.0782 13.0782 13.6812 13.6812 k = 0.5021 0.4258-0.1313 ( 2412 PWs) bands (ev): -23.7392 -23.7392 -23.2483 -23.2483 -17.3478 -17.3478 -17.3071 -17.3071 -7.5978 -7.5967 -7.3427 -7.3419 -7.2079 -7.2074 -5.5007 -5.5003 -4.9286 -4.9281 -3.8805 -3.8799 -3.5836 -3.5836 1.0712 1.0716 1.3794 1.3794 1.5523 1.5525 2.0966 2.0968 3.4080 3.4082 7.4488 7.4489 11.4644 11.4644 13.0793 13.0794 13.6791 13.6792 k = 0.5041 0.4276-0.1191 ( 2414 PWs) bands (ev): -23.7391 -23.7391 -23.2482 -23.2482 -17.3477 -17.3477 -17.3072 -17.3072 -7.5989 -7.5968 -7.3438 -7.3422 -7.2099 -7.2088 -5.4997 -5.4988 -4.9298 -4.9288 -3.8794 -3.8783 -3.5835 -3.5835 1.0701 1.0709 1.3789 1.3789 1.5562 1.5566 2.0967 2.0970 3.4090 3.4093 7.4473 7.4475 11.4679 11.4679 13.0827 13.0830 13.6732 13.6733 k = 0.5062 0.4293-0.1068 ( 2414 PWs) bands (ev): -23.7390 -23.7390 -23.2481 -23.2481 -17.3475 -17.3475 -17.3074 -17.3074 -7.6004 -7.5972 -7.3454 -7.3429 -7.2129 -7.2112 -5.4979 -5.4966 -4.9316 -4.9301 -3.8775 -3.8758 -3.5833 -3.5833 1.0686 1.0697 1.3781 1.3781 1.5626 1.5631 2.0968 2.0972 3.4108 3.4113 7.4449 7.4453 11.4739 11.4739 13.0884 13.0888 13.6636 13.6638 k = 0.5082 0.4310-0.0945 ( 2412 PWs) bands (ev): -23.7388 -23.7388 -23.2480 -23.2480 -17.3473 -17.3473 -17.3077 -17.3077 -7.6023 -7.5981 -7.3474 -7.3440 -7.2168 -7.2147 -5.4954 -5.4937 -4.9340 -4.9320 -3.8747 -3.8724 -3.5831 -3.5831 1.0667 1.0682 1.3769 1.3769 1.5714 1.5721 2.0970 2.0975 3.4133 3.4139 7.4416 7.4421 11.4821 11.4822 13.0962 13.0967 13.6508 13.6512 k = 0.5103 0.4328-0.0822 ( 2412 PWs) bands (ev): -23.7386 -23.7386 -23.2479 -23.2479 -17.3470 -17.3470 -17.3081 -17.3081 -7.6046 -7.5993 -7.3499 -7.3456 -7.2217 -7.2192 -5.4922 -5.4901 -4.9370 -4.9344 -3.8711 -3.8682 -3.5828 -3.5827 1.0645 1.0664 1.3754 1.3754 1.5823 1.5832 2.0973 2.0979 3.4165 3.4173 7.4375 7.4381 11.4926 11.4927 13.1057 13.1064 13.6354 13.6359 k = 0.5123 0.4345-0.0700 ( 2407 PWs) bands (ev): -23.7383 -23.7383 -23.2477 -23.2477 -17.3466 -17.3466 -17.3086 -17.3086 -7.6074 -7.6010 -7.3528 -7.3476 -7.2274 -7.2245 -5.4884 -5.4858 -4.9404 -4.9373 -3.8666 -3.8632 -3.5824 -3.5824 1.0623 1.0645 1.3736 1.3736 1.5954 1.5964 2.0976 2.0984 3.4205 3.4214 7.4324 7.4331 11.5054 11.5055 13.1168 13.1177 13.6181 13.6187 k = 0.5144 0.4363-0.0577 ( 2405 PWs) bands (ev): -23.7380 -23.7380 -23.2475 -23.2475 -17.3462 -17.3462 -17.3091 -17.3091 -7.6105 -7.6031 -7.3563 -7.3500 -7.2338 -7.2306 -5.4842 -5.4811 -4.9443 -4.9405 -3.8614 -3.8574 -3.5820 -3.5819 1.0602 1.0627 1.3715 1.3715 1.6102 1.6113 2.0980 2.0989 3.4251 3.4261 7.4265 7.4273 11.5203 11.5204 13.1289 13.1300 13.5998 13.6007 k = 0.5164 0.4380-0.0454 ( 2411 PWs) bands (ev): -23.7377 -23.7377 -23.2472 -23.2472 -17.3457 -17.3457 -17.3098 -17.3098 -7.6140 -7.6056 -7.3603 -7.3528 -7.2409 -7.2375 -5.4796 -5.4760 -4.9485 -4.9441 -3.8555 -3.8510 -3.5815 -3.5814 1.0583 1.0611 1.3691 1.3691 1.6265 1.6278 2.0984 2.0994 3.4304 3.4315 7.4197 7.4206 11.5373 11.5374 13.1414 13.1427 13.5817 13.5828 k = 0.5185 0.4397-0.0331 ( 2412 PWs) bands (ev): -23.7373 -23.7373 -23.2469 -23.2469 -17.3452 -17.3452 -17.3105 -17.3105 -7.6180 -7.6085 -7.3647 -7.3561 -7.2484 -7.2449 -5.4748 -5.4706 -4.9529 -4.9479 -3.8489 -3.8439 -3.5809 -3.5809 1.0568 1.0599 1.3664 1.3665 1.6443 1.6457 2.0989 2.1000 3.4363 3.4375 7.4122 7.4132 11.5562 11.5563 13.1533 13.1548 13.5651 13.5664 k = 0.5205 0.4415-0.0209 ( 2410 PWs) bands (ev): -23.7369 -23.7368 -23.2466 -23.2466 -17.3446 -17.3446 -17.3112 -17.3112 -7.6224 -7.6118 -7.3697 -7.3598 -7.2562 -7.2528 -5.4699 -5.4651 -4.9575 -4.9517 -3.8417 -3.8361 -3.5803 -3.5803 1.0558 1.0592 1.3635 1.3637 1.6632 1.6646 2.0994 2.1006 3.4428 3.4441 7.4039 7.4050 11.5770 11.5771 13.1636 13.1654 13.5514 13.5531 k = 0.5226 0.4432-0.0086 ( 2410 PWs) bands (ev): -23.7364 -23.7364 -23.2463 -23.2463 -17.3439 -17.3439 -17.3120 -17.3120 -7.6271 -7.6156 -7.3752 -7.3640 -7.2643 -7.2609 -5.4650 -5.4596 -4.9621 -4.9556 -3.8339 -3.8278 -3.5797 -3.5796 1.0555 1.0590 1.3604 1.3606 1.6830 1.6845 2.0999 2.1012 3.4499 3.4513 7.3950 7.3961 11.5994 11.5996 13.1709 13.1730 13.5424 13.5443 k = 0.5246 0.4450 0.0037 ( 2411 PWs) bands (ev): -23.7359 -23.7359 -23.2459 -23.2459 -17.3432 -17.3432 -17.3129 -17.3129 -7.6324 -7.6199 -7.3811 -7.3685 -7.2724 -7.2693 -5.4603 -5.4543 -4.9667 -4.9595 -3.8255 -3.8190 -3.5790 -3.5789 1.0558 1.0596 1.3571 1.3573 1.7035 1.7051 2.1004 2.1018 3.4575 3.4590 7.3853 7.3866 11.6234 11.6235 13.1741 13.1764 13.5396 13.5418 k = 0.5267 0.4467 0.0160 ( 2412 PWs) bands (ev): -23.7355 -23.7355 -23.2455 -23.2455 -17.3425 -17.3425 -17.3138 -17.3138 -7.6380 -7.6246 -7.3875 -7.3735 -7.2804 -7.2777 -5.4560 -5.4493 -4.9711 -4.9631 -3.8168 -3.8098 -3.5783 -3.5782 1.0570 1.0610 1.3536 1.3538 1.7246 1.7263 2.1009 2.1023 3.4656 3.4672 7.3750 7.3764 11.6487 11.6488 13.1725 13.1749 13.5441 13.5464 k = 0.5287 0.4484 0.0282 ( 2414 PWs) bands (ev): -23.7350 -23.7350 -23.2451 -23.2451 -17.3417 -17.3417 -17.3148 -17.3148 -7.6440 -7.6299 -7.3943 -7.3789 -7.2883 -7.2860 -5.4520 -5.4447 -4.9752 -4.9664 -3.8076 -3.8002 -3.5775 -3.5775 1.0590 1.0632 1.3500 1.3502 1.7461 1.7479 2.1014 2.1029 3.4742 3.4759 7.3642 7.3656 11.6751 11.6752 13.1659 13.1684 13.5561 13.5586 k = 0.5308 0.4502 0.0405 ( 2414 PWs) bands (ev): -23.7345 -23.7344 -23.2446 -23.2446 -17.3409 -17.3409 -17.3157 -17.3157 -7.6505 -7.6356 -7.4014 -7.3847 -7.2960 -7.2942 -5.4486 -5.4406 -4.9789 -4.9693 -3.7980 -3.7903 -3.5767 -3.5767 1.0618 1.0662 1.3463 1.3465 1.7678 1.7696 2.1018 2.1034 3.4833 3.4850 7.3528 7.3542 11.7023 11.7024 13.1553 13.1577 13.5752 13.5778 k = 0.5328 0.4519 0.0528 ( 2404 PWs) bands (ev): -23.7339 -23.7339 -23.2441 -23.2441 -17.3400 -17.3400 -17.3167 -17.3167 -7.6573 -7.6417 -7.4087 -7.3908 -7.3034 -7.3020 -5.4459 -5.4373 -4.9821 -4.9718 -3.7882 -3.7801 -3.5759 -3.5759 1.0656 1.0701 1.3424 1.3427 1.7896 1.7915 2.1022 2.1039 3.4927 3.4945 7.3410 7.3425 11.7300 11.7302 13.1416 13.1440 13.6003 13.6029 k = 0.5349 0.4537 0.0650 ( 2408 PWs) bands (ev): -23.7334 -23.7334 -23.2436 -23.2436 -17.3392 -17.3392 -17.3177 -17.3177 -7.6645 -7.6484 -7.4162 -7.3972 -7.3104 -7.3095 -5.4440 -5.4347 -4.9848 -4.9737 -3.7781 -3.7697 -3.5751 -3.5751 1.0702 1.0749 1.3385 1.3389 1.8114 1.8133 2.1026 2.1043 3.5024 3.5043 7.3287 7.3303 11.7580 11.7581 13.1264 13.1287 13.6302 13.6327 k = 0.5369 0.4554 0.0773 ( 2408 PWs) bands (ev): -23.7329 -23.7329 -23.2431 -23.2430 -17.3383 -17.3383 -17.3188 -17.3188 -7.6720 -7.6555 -7.4237 -7.4038 -7.3172 -7.3167 -5.4428 -5.4330 -4.9867 -4.9750 -3.7678 -3.7592 -3.5743 -3.5743 1.0757 1.0805 1.3346 1.3349 1.8330 1.8349 2.1029 2.1046 3.5125 3.5143 7.3161 7.3177 11.7857 11.7859 13.1108 13.1130 13.6637 13.6662 k = 0.5390 0.4571 0.0896 ( 2408 PWs) bands (ev): -23.7325 -23.7325 -23.2425 -23.2425 -17.3374 -17.3373 -17.3198 -17.3198 -7.6798 -7.6631 -7.4313 -7.4107 -7.3235 -7.3234 -5.4425 -5.4323 -4.9880 -4.9757 -3.7574 -3.7486 -3.5735 -3.5735 1.0820 1.0869 1.3306 1.3310 1.8542 1.8562 2.1031 2.1049 3.5228 3.5246 7.3033 7.3049 11.8130 11.8131 13.0959 13.0980 13.6998 13.7023 k = 0.5410 0.4589 0.1019 ( 2402 PWs) bands (ev): -23.7320 -23.7320 -23.2419 -23.2419 -17.3364 -17.3364 -17.3208 -17.3208 -7.6879 -7.6710 -7.4386 -7.4176 -7.3297 -7.3296 -5.4431 -5.4324 -4.9886 -4.9758 -3.7470 -3.7379 -3.5726 -3.5726 1.0891 1.0942 1.3266 1.3271 1.8750 1.8771 2.1032 2.1051 3.5332 3.5351 7.2902 7.2918 11.8392 11.8394 13.0826 13.0847 13.7375 13.7400 k = 0.5431 0.4606 0.1141 ( 2406 PWs) bands (ev): -23.7316 -23.7316 -23.2413 -23.2413 -17.3355 -17.3355 -17.3218 -17.3218 -7.6963 -7.6794 -7.4458 -7.4245 -7.3357 -7.3353 -5.4445 -5.4336 -4.9884 -4.9753 -3.7364 -3.7272 -3.5719 -3.5718 1.0970 1.1021 1.3227 1.3232 1.8954 1.8974 2.1033 2.1052 3.5438 3.5457 7.2769 7.2786 11.8641 11.8642 13.0717 13.0738 13.7760 13.7786 k = 0.5451 0.4624 0.1264 ( 2401 PWs) bands (ev): -23.7312 -23.7312 -23.2406 -23.2406 -17.3346 -17.3345 -17.3227 -17.3227 -7.7047 -7.6880 -7.4526 -7.4313 -7.3412 -7.3406 -5.4467 -5.4356 -4.9876 -4.9742 -3.7259 -3.7166 -3.5711 -3.5710 1.1056 1.1107 1.3188 1.3194 1.9151 1.9171 2.1033 2.1052 3.5545 3.5564 7.2636 7.2653 11.8871 11.8872 13.0638 13.0659 13.8145 13.8171 k = 0.5472 0.4641 0.1387 ( 2393 PWs) bands (ev): -23.7308 -23.7308 -23.2400 -23.2400 -17.3336 -17.3336 -17.3236 -17.3236 -7.7133 -7.6968 -7.4592 -7.4380 -7.3463 -7.3457 -5.4497 -5.4385 -4.9861 -4.9725 -3.7155 -3.7061 -3.5703 -3.5703 1.1148 1.1200 1.3150 1.3157 1.9341 1.9361 2.1031 2.1051 3.5653 3.5672 7.2502 7.2519 11.9078 11.9080 13.0595 13.0615 13.8522 13.8549 k = 0.5492 0.4658 0.1510 ( 2393 PWs) bands (ev): -23.7305 -23.7305 -23.2393 -23.2393 -17.3327 -17.3327 -17.3245 -17.3244 -7.7219 -7.7058 -7.4654 -7.4446 -7.3511 -7.3504 -5.4533 -5.4421 -4.9841 -4.9705 -3.7051 -3.6957 -3.5696 -3.5696 1.1245 1.1297 1.3114 1.3121 1.9523 1.9543 2.1029 2.1049 3.5760 3.5779 7.2368 7.2385 11.9259 11.9261 13.0591 13.0611 13.8884 13.8911 k = 0.5513 0.4676 0.1632 ( 2393 PWs) bands (ev): -23.7303 -23.7303 -23.2386 -23.2386 -17.3318 -17.3318 -17.3252 -17.3252 -7.7305 -7.7149 -7.4711 -7.4509 -7.3556 -7.3549 -5.4576 -5.4464 -4.9816 -4.9680 -3.6949 -3.6856 -3.5690 -3.5689 1.1347 1.1399 1.3078 1.3086 1.9697 1.9717 2.1026 2.1046 3.5866 3.5885 7.2236 7.2252 11.9411 11.9413 13.0628 13.0649 13.9222 13.9250 k = 0.5533 0.4693 0.1755 ( 2395 PWs) bands (ev): -23.7301 -23.7301 -23.2379 -23.2379 -17.3310 -17.3310 -17.3259 -17.3259 -7.7390 -7.7240 -7.4765 -7.4569 -7.3597 -7.3590 -5.4622 -5.4512 -4.9787 -4.9653 -3.6849 -3.6756 -3.5683 -3.5682 1.1452 1.1504 1.3044 1.3052 1.9861 1.9881 2.1021 2.1041 3.5971 3.5989 7.2104 7.2121 11.9533 11.9535 13.0708 13.0728 13.9531 13.9559 k = 0.5554 0.4711 0.1878 ( 2395 PWs) bands (ev): -23.7300 -23.7300 -23.2372 -23.2372 -17.3302 -17.3302 -17.3265 -17.3265 -7.7474 -7.7329 -7.4815 -7.4627 -7.3636 -7.3629 -5.4673 -5.4565 -4.9755 -4.9623 -3.6751 -3.6660 -3.5678 -3.5676 1.1560 1.1611 1.3012 1.3021 2.0016 2.0036 2.1015 2.1035 3.6075 3.6092 7.1975 7.1991 11.9623 11.9625 13.0828 13.0849 13.9805 13.9834 k = 0.5574 0.4728 0.2001 ( 2390 PWs) bands (ev): -23.7299 -23.7299 -23.2365 -23.2365 -17.3296 -17.3296 -17.3268 -17.3268 -7.7554 -7.7417 -7.4861 -7.4681 -7.3671 -7.3665 -5.4725 -5.4621 -4.9721 -4.9593 -3.6656 -3.6566 -3.5673 -3.5671 1.1669 1.1719 1.2982 1.2992 2.0161 2.0180 2.1009 2.1029 3.6176 3.6193 7.1849 7.1865 11.9683 11.9685 13.0986 13.1008 14.0041 14.0070 k = 0.5595 0.4745 0.2123 ( 2386 PWs) bands (ev): -23.7299 -23.7299 -23.2358 -23.2357 -17.3293 -17.3293 -17.3268 -17.3268 -7.7632 -7.7502 -7.4902 -7.4732 -7.3703 -7.3698 -5.4780 -5.4679 -4.9686 -4.9562 -3.6564 -3.6476 -3.5668 -3.5666 1.1779 1.1828 1.2954 1.2965 2.0295 2.0314 2.1001 2.1021 3.6274 3.6290 7.1726 7.1742 11.9713 11.9716 13.1179 13.1200 14.0236 14.0265 k = 0.5615 0.4763 0.2246 ( 2386 PWs) bands (ev): -23.7300 -23.7300 -23.2350 -23.2350 -17.3294 -17.3294 -17.3264 -17.3264 -7.7706 -7.7584 -7.4940 -7.4780 -7.3733 -7.3729 -5.4834 -5.4738 -4.9650 -4.9531 -3.6475 -3.6390 -3.5665 -3.5662 1.1888 1.1936 1.2929 1.2940 2.0418 2.0436 2.0991 2.1011 3.6369 3.6385 7.1607 7.1622 11.9718 11.9721 13.1399 13.1421 14.0389 14.0420 k = 0.5615 0.4763 0.2246 ( 2386 PWs) bands (ev): -23.7300 -23.7300 -23.2350 -23.2350 -17.3294 -17.3294 -17.3264 -17.3264 -7.7706 -7.7584 -7.4940 -7.4780 -7.3733 -7.3729 -5.4834 -5.4738 -4.9650 -4.9531 -3.6475 -3.6390 -3.5665 -3.5662 1.1888 1.1936 1.2929 1.2940 2.0418 2.0436 2.0991 2.1011 3.6369 3.6385 7.1607 7.1622 11.9718 11.9721 13.1399 13.1421 14.0389 14.0420 k = 0.5568 0.4723 0.2357 ( 2388 PWs) bands (ev): -23.7302 -23.7302 -23.2339 -23.2339 -17.3292 -17.3292 -17.3263 -17.3263 -7.7795 -7.7680 -7.4988 -7.4838 -7.3773 -7.3769 -5.4915 -5.4824 -4.9604 -4.9491 -3.6366 -3.6285 -3.5658 -3.5655 1.2016 1.2063 1.2920 1.2931 2.0527 2.0544 2.1025 2.1043 3.6497 3.6511 7.1451 7.1465 11.9700 11.9703 13.1717 13.1739 14.0490 14.0521 k = 0.5521 0.4682 0.2467 ( 2384 PWs) bands (ev): -23.7304 -23.7304 -23.2329 -23.2329 -17.3289 -17.3289 -17.3261 -17.3261 -7.7879 -7.7771 -7.5033 -7.4893 -7.3810 -7.3808 -5.4993 -5.4908 -4.9556 -4.9451 -3.6262 -3.6185 -3.5651 -3.5648 1.2137 1.2181 1.2914 1.2925 2.0630 2.0646 2.1056 2.1073 3.6617 3.6630 7.1302 7.1315 11.9673 11.9675 13.2040 13.2063 14.0558 14.0589 k = 0.5473 0.4642 0.2578 ( 2386 PWs) bands (ev): -23.7306 -23.7306 -23.2320 -23.2319 -17.3287 -17.3287 -17.3259 -17.3259 -7.7957 -7.7858 -7.5074 -7.4944 -7.3845 -7.3843 -5.5068 -5.4989 -4.9510 -4.9412 -3.6163 -3.6091 -3.5645 -3.5642 1.2248 1.2291 1.2909 1.2920 2.0726 2.0741 2.1084 2.1100 3.6730 3.6742 7.1163 7.1175 11.9638 11.9640 13.2365 13.2388 14.0593 14.0624 k = 0.5426 0.4602 0.2688 ( 2383 PWs) bands (ev): -23.7308 -23.7307 -23.2311 -23.2311 -17.3284 -17.3284 -17.3257 -17.3257 -7.8029 -7.7939 -7.5110 -7.4992 -7.3878 -7.3876 -5.5138 -5.5066 -4.9464 -4.9375 -3.6070 -3.6003 -3.5639 -3.5635 1.2350 1.2390 1.2907 1.2917 2.0814 2.0829 2.1109 2.1124 3.6835 3.6845 7.1034 7.1045 11.9598 11.9601 13.2688 13.2711 14.0598 14.0628 k = 0.5379 0.4562 0.2799 ( 2376 PWs) bands (ev): -23.7309 -23.7309 -23.2303 -23.2303 -17.3282 -17.3282 -17.3255 -17.3255 -7.8094 -7.8013 -7.5142 -7.5036 -7.3907 -7.3906 -5.5203 -5.5138 -4.9420 -4.9340 -3.5984 -3.5923 -3.5634 -3.5630 1.2442 1.2478 1.2908 1.2917 2.0895 2.0909 2.1132 2.1145 3.6930 3.6940 7.0916 7.0926 11.9556 11.9558 13.3004 13.3027 14.0577 14.0605 k = 0.5331 0.4522 0.2909 ( 2376 PWs) bands (ev): -23.7311 -23.7311 -23.2296 -23.2296 -17.3280 -17.3280 -17.3254 -17.3254 -7.8153 -7.8081 -7.5170 -7.5077 -7.3934 -7.3933 -5.5261 -5.5204 -4.9379 -4.9309 -3.5907 -3.5852 -3.5629 -3.5624 1.2521 1.2554 1.2911 1.2920 2.0968 2.0980 2.1153 2.1164 3.7017 3.7025 7.0810 7.0819 11.9514 11.9516 13.3308 13.3330 14.0534 14.0554 k = 0.5284 0.4482 0.3020 ( 2380 PWs) bands (ev): -23.7313 -23.7313 -23.2289 -23.2289 -17.3278 -17.3278 -17.3252 -17.3252 -7.8203 -7.8141 -7.5194 -7.5113 -7.3957 -7.3956 -5.5313 -5.5263 -4.9341 -4.9281 -3.5839 -3.5789 -3.5624 -3.5619 1.2587 1.2616 1.2918 1.2926 2.1033 2.1043 2.1170 2.1180 3.7092 3.7100 7.0716 7.0724 11.9473 11.9475 13.3594 13.3615 14.0472 14.0474 k = 0.5237 0.4442 0.3130 ( 2374 PWs) bands (ev): -23.7314 -23.7314 -23.2284 -23.2284 -17.3276 -17.3276 -17.3250 -17.3250 -7.8246 -7.8194 -7.5213 -7.5144 -7.3977 -7.3976 -5.5357 -5.5315 -4.9308 -4.9257 -3.5780 -3.5737 -3.5619 -3.5613 1.2640 1.2664 1.2929 1.2935 2.1088 2.1097 2.1186 2.1194 3.7158 3.7164 7.0636 7.0642 11.9436 11.9437 13.3856 13.3875 14.0383 14.0389 k = 0.5189 0.4401 0.3240 ( 2374 PWs) bands (ev): -23.7315 -23.7315 -23.2280 -23.2280 -17.3275 -17.3275 -17.3249 -17.3249 -7.8281 -7.8239 -7.5227 -7.5172 -7.3993 -7.3993 -5.5393 -5.5359 -4.9279 -4.9238 -3.5732 -3.5696 -3.5613 -3.5608 1.2680 1.2698 1.2943 1.2946 2.1134 2.1141 2.1199 2.1205 3.7212 3.7217 7.0569 7.0574 11.9403 11.9404 13.4086 13.4102 14.0304 14.0309 k = 0.5142 0.4361 0.3351 ( 2372 PWs) bands (ev): -23.7316 -23.7316 -23.2276 -23.2276 -17.3274 -17.3274 -17.3248 -17.3248 -7.8307 -7.8275 -7.5236 -7.5195 -7.4006 -7.4006 -5.5421 -5.5395 -4.9255 -4.9224 -3.5695 -3.5668 -3.5605 -3.5601 1.2709 1.2721 1.2957 1.2959 2.1170 2.1175 2.1210 2.1214 3.7254 3.7258 7.0517 7.0521 11.9377 11.9378 13.4276 13.4290 14.0242 14.0245 k = 0.5095 0.4321 0.3461 ( 2378 PWs) bands (ev): -23.7317 -23.7317 -23.2274 -23.2274 -17.3273 -17.3273 -17.3247 -17.3247 -7.8324 -7.8303 -7.5241 -7.5214 -7.4015 -7.4015 -5.5439 -5.5422 -4.9236 -4.9215 -3.5670 -3.5653 -3.5595 -3.5594 1.2727 1.2735 1.2969 1.2970 2.1194 2.1197 2.1219 2.1221 3.7285 3.7288 7.0479 7.0482 11.9357 11.9358 13.4420 13.4429 14.0195 14.0197 k = 0.5047 0.4281 0.3572 ( 2376 PWs) bands (ev): -23.7317 -23.7317 -23.2272 -23.2272 -17.3272 -17.3272 -17.3247 -17.3247 -7.8332 -7.8322 -7.5241 -7.5228 -7.4021 -7.4021 -5.5449 -5.5440 -4.9222 -4.9212 -3.5656 -3.5648 -3.5587 -3.5587 1.2738 1.2742 1.2978 1.2978 2.1208 2.1208 2.1227 2.1227 3.7304 3.7305 7.0457 7.0458 11.9345 11.9345 13.4510 13.4515 14.0165 14.0166 k = 0.5000 0.4241 0.3682 ( 2376 PWs) bands (ev): -23.7317 -23.7317 -23.2272 -23.2272 -17.3272 -17.3272 -17.3247 -17.3247 -7.8332 -7.8332 -7.5237 -7.5237 -7.4023 -7.4023 -5.5449 -5.5449 -4.9214 -4.9214 -3.5649 -3.5649 -3.5584 -3.5584 1.2743 1.2743 1.2980 1.2980 2.1211 2.1211 2.1230 2.1230 3.7311 3.7311 7.0450 7.0450 11.9341 11.9341 13.4543 13.4543 14.0155 14.0155 k = 0.5000-0.0827-0.0718 ( 2414 PWs) bands (ev): -23.7476 -23.7476 -23.2821 -23.2821 -17.3207 -17.3207 -17.2527 -17.2527 -7.7324 -7.7324 -7.3376 -7.3376 -7.1944 -7.1944 -5.1433 -5.1433 -4.8744 -4.8744 -3.7759 -3.7759 -3.6326 -3.6326 0.9829 0.9829 1.1983 1.1983 1.6354 1.6354 1.8362 1.8362 3.1832 3.1832 7.6667 7.6667 11.3132 11.3132 12.5208 12.5208 13.0547 13.0547 k = 0.5027-0.0733-0.0636 ( 2418 PWs) bands (ev): -23.7476 -23.7476 -23.2820 -23.2820 -17.3207 -17.3207 -17.2528 -17.2528 -7.7326 -7.7321 -7.3380 -7.3373 -7.1945 -7.1945 -5.1439 -5.1434 -4.8746 -4.8746 -3.7762 -3.7756 -3.6326 -3.6325 0.9832 0.9834 1.1984 1.1987 1.6354 1.6358 1.8362 1.8363 3.1837 3.1838 7.6661 7.6662 11.3131 11.3133 12.5222 12.5224 13.0559 13.0559 k = 0.5055-0.0639-0.0554 ( 2416 PWs) bands (ev): -23.7476 -23.7476 -23.2819 -23.2819 -17.3208 -17.3208 -17.2530 -17.2530 -7.7328 -7.7317 -7.3385 -7.3371 -7.1948 -7.1948 -5.1453 -5.1444 -4.8751 -4.8749 -3.7766 -3.7754 -3.6324 -3.6323 0.9842 0.9847 1.1988 1.1994 1.6360 1.6368 1.8362 1.8364 3.1851 3.1853 7.6643 7.6645 11.3132 11.3136 12.5266 12.5269 13.0595 13.0595 k = 0.5082-0.0544-0.0473 ( 2422 PWs) bands (ev): -23.7475 -23.7475 -23.2816 -23.2816 -17.3210 -17.3210 -17.2533 -17.2533 -7.7330 -7.7313 -7.3392 -7.3371 -7.1954 -7.1953 -5.1475 -5.1462 -4.8758 -4.8756 -3.7770 -3.7753 -3.6321 -3.6320 0.9861 0.9867 1.1996 1.2005 1.6372 1.6383 1.8362 1.8365 3.1875 3.1878 7.6614 7.6618 11.3134 11.3140 12.5338 12.5342 13.0654 13.0654 k = 0.5109-0.0450-0.0391 ( 2417 PWs) bands (ev): -23.7474 -23.7474 -23.2812 -23.2812 -17.3213 -17.3213 -17.2539 -17.2538 -7.7331 -7.7309 -7.3399 -7.3372 -7.1961 -7.1960 -5.1505 -5.1487 -4.8768 -4.8766 -3.7774 -3.7752 -3.6317 -3.6316 0.9886 0.9895 1.2007 1.2019 1.6389 1.6404 1.8364 1.8367 3.1908 3.1912 7.6575 7.6580 11.3138 11.3146 12.5438 12.5444 13.0737 13.0738 k = 0.5137-0.0356-0.0309 ( 2412 PWs) bands (ev): -23.7473 -23.7473 -23.2807 -23.2807 -17.3216 -17.3216 -17.2545 -17.2545 -7.7331 -7.7304 -7.3408 -7.3374 -7.1971 -7.1969 -5.1541 -5.1519 -4.8781 -4.8779 -3.7779 -3.7751 -3.6311 -3.6311 0.9918 0.9930 1.2022 1.2037 1.6412 1.6430 1.8366 1.8370 3.1951 3.1956 7.6525 7.6531 11.3145 11.3156 12.5565 12.5572 13.0844 13.0845 k = 0.5164-0.0262-0.0227 ( 2411 PWs) bands (ev): -23.7471 -23.7471 -23.2801 -23.2801 -17.3220 -17.3219 -17.2553 -17.2553 -7.7331 -7.7299 -7.3418 -7.3378 -7.1982 -7.1980 -5.1585 -5.1559 -4.8797 -4.8795 -3.7783 -3.7750 -3.6305 -3.6304 0.9957 0.9971 1.2040 1.2058 1.6440 1.6462 1.8369 1.8374 3.2003 3.2009 7.6464 7.6471 11.3157 11.3169 12.5717 12.5725 13.0975 13.0976 k = 0.5191-0.0167-0.0145 ( 2411 PWs) bands (ev): -23.7469 -23.7469 -23.2794 -23.2794 -17.3224 -17.3224 -17.2562 -17.2562 -7.7331 -7.7294 -7.3429 -7.3384 -7.1995 -7.1993 -5.1636 -5.1606 -4.8817 -4.8814 -3.7787 -3.7749 -3.6297 -3.6296 1.0002 1.0018 1.2061 1.2081 1.6475 1.6500 1.8374 1.8380 3.2063 3.2070 7.6393 7.6401 11.3173 11.3186 12.5892 12.5902 13.1129 13.1130 k = 0.5219-0.0073-0.0063 ( 2415 PWs) bands (ev): -23.7468 -23.7468 -23.2786 -23.2786 -17.3229 -17.3229 -17.2573 -17.2573 -7.7330 -7.7289 -7.3442 -7.3392 -7.2011 -7.2009 -5.1693 -5.1658 -4.8840 -4.8837 -3.7790 -3.7747 -3.6288 -3.6287 1.0052 1.0070 1.2084 1.2107 1.6517 1.6545 1.8381 1.8388 3.2132 3.2140 7.6313 7.6322 11.3195 11.3210 12.6089 12.6099 13.1307 13.1308 k = 0.5246 0.0021 0.0018 ( 2422 PWs) bands (ev): -23.7465 -23.7465 -23.2777 -23.2777 -17.3234 -17.3234 -17.2585 -17.2585 -7.7329 -7.7284 -7.3456 -7.3402 -7.2028 -7.2026 -5.1756 -5.1717 -4.8866 -4.8864 -3.7792 -3.7745 -3.6278 -3.6277 1.0106 1.0126 1.2110 1.2134 1.6565 1.6596 1.8390 1.8398 3.2210 3.2218 7.6224 7.6234 11.3225 11.3241 12.6305 12.6316 13.1508 13.1510 k = 0.5273 0.0115 0.0100 ( 2420 PWs) bands (ev): -23.7463 -23.7463 -23.2767 -23.2767 -17.3240 -17.3240 -17.2598 -17.2598 -7.7328 -7.7279 -7.3472 -7.3414 -7.2047 -7.2045 -5.1823 -5.1781 -4.8896 -4.8894 -3.7793 -3.7741 -3.6267 -3.6266 1.0164 1.0186 1.2137 1.2164 1.6620 1.6654 1.8403 1.8411 3.2294 3.2304 7.6126 7.6138 11.3263 11.3280 12.6538 12.6551 13.1733 13.1735 k = 0.5301 0.0210 0.0182 ( 2417 PWs) bands (ev): -23.7460 -23.7460 -23.2757 -23.2757 -17.3247 -17.3246 -17.2612 -17.2612 -7.7326 -7.7274 -7.3490 -7.3428 -7.2067 -7.2066 -5.1896 -5.1850 -4.8929 -4.8927 -3.7791 -3.7735 -3.6255 -3.6254 1.0225 1.0249 1.2165 1.2194 1.6682 1.6719 1.8419 1.8428 3.2387 3.2397 7.6021 7.6033 11.3310 11.3329 12.6787 12.6801 13.1981 13.1983 k = 0.5328 0.0304 0.0264 ( 2417 PWs) bands (ev): -23.7457 -23.7457 -23.2745 -23.2745 -17.3253 -17.3253 -17.2628 -17.2628 -7.7324 -7.7269 -7.3509 -7.3445 -7.2090 -7.2090 -5.1973 -5.1924 -4.8966 -4.8965 -3.7788 -3.7728 -3.6242 -3.6241 1.0288 1.0314 1.2195 1.2226 1.6752 1.6791 1.8440 1.8450 3.2486 3.2497 7.5908 7.5921 11.3368 11.3388 12.7050 12.7064 13.2253 13.2255 k = 0.5355 0.0398 0.0346 ( 2417 PWs) bands (ev): -23.7453 -23.7453 -23.2733 -23.2733 -17.3260 -17.3260 -17.2644 -17.2644 -7.7321 -7.7264 -7.3530 -7.3465 -7.2115 -7.2115 -5.2053 -5.2002 -4.9006 -4.9005 -3.7781 -3.7719 -3.6228 -3.6226 1.0353 1.0380 1.2225 1.2257 1.6830 1.6871 1.8465 1.8475 3.2591 3.2603 7.5788 7.5803 11.3437 11.3458 12.7324 12.7339 13.2547 13.2550 k = 0.5383 0.0492 0.0428 ( 2415 PWs) bands (ev): -23.7449 -23.7449 -23.2721 -23.2721 -17.3267 -17.3267 -17.2662 -17.2662 -7.7318 -7.7260 -7.3554 -7.3487 -7.2143 -7.2142 -5.2137 -5.2084 -4.9050 -4.9048 -3.7773 -3.7706 -3.6213 -3.6211 1.0418 1.0447 1.2255 1.2289 1.6915 1.6958 1.8495 1.8506 3.2702 3.2715 7.5663 7.5678 11.3519 11.3540 12.7607 12.7623 13.2864 13.2867 k = 0.5410 0.0587 0.0509 ( 2415 PWs) bands (ev): -23.7445 -23.7445 -23.2708 -23.2707 -17.3274 -17.3274 -17.2680 -17.2680 -7.7316 -7.7256 -7.3579 -7.3512 -7.2173 -7.2172 -5.2223 -5.2169 -4.9096 -4.9094 -3.7761 -3.7692 -3.6197 -3.6195 1.0482 1.0513 1.2285 1.2320 1.7008 1.7053 1.8530 1.8542 3.2818 3.2831 7.5532 7.5548 11.3613 11.3635 12.7898 12.7914 13.3204 13.3207 k = 0.5437 0.0681 0.0591 ( 2408 PWs) bands (ev): -23.7441 -23.7441 -23.2694 -23.2694 -17.3282 -17.3281 -17.2700 -17.2700 -7.7312 -7.7252 -7.3606 -7.3540 -7.2205 -7.2203 -5.2312 -5.2257 -4.9145 -4.9141 -3.7747 -3.7675 -3.6180 -3.6179 1.0547 1.0579 1.2315 1.2351 1.7109 1.7156 1.8571 1.8583 3.2938 3.2953 7.5397 7.5414 11.3721 11.3743 12.8194 12.8211 13.3567 13.3570 k = 0.5465 0.0775 0.0673 ( 2412 PWs) bands (ev): -23.7436 -23.7436 -23.2680 -23.2680 -17.3289 -17.3289 -17.2720 -17.2720 -7.7309 -7.7250 -7.3636 -7.3571 -7.2240 -7.2237 -5.2402 -5.2348 -4.9196 -4.9191 -3.7729 -3.7654 -3.6163 -3.6161 1.0609 1.0643 1.2344 1.2381 1.7218 1.7265 1.8617 1.8630 3.3063 3.3078 7.5258 7.5275 11.3842 11.3865 12.8494 12.8511 13.3951 13.3954 k = 0.5492 0.0869 0.0755 ( 2412 PWs) bands (ev): -23.7432 -23.7432 -23.2666 -23.2665 -17.3296 -17.3296 -17.2741 -17.2741 -7.7306 -7.7247 -7.3668 -7.3605 -7.2277 -7.2274 -5.2494 -5.2441 -4.9249 -4.9242 -3.7708 -3.7631 -3.6145 -3.6143 1.0670 1.0706 1.2372 1.2410 1.7334 1.7382 1.8669 1.8683 3.3192 3.3207 7.5115 7.5133 11.3978 11.4001 12.8794 12.8811 13.4356 13.4360 k = 0.5519 0.0964 0.0837 ( 2410 PWs) bands (ev): -23.7426 -23.7426 -23.2651 -23.2651 -17.3303 -17.3303 -17.2763 -17.2762 -7.7302 -7.7245 -7.3702 -7.3641 -7.2318 -7.2314 -5.2587 -5.2536 -4.9302 -4.9293 -3.7684 -3.7605 -3.6126 -3.6124 1.0729 1.0766 1.2400 1.2437 1.7457 1.7506 1.8727 1.8741 3.3323 3.3339 7.4970 7.4988 11.4128 11.4151 12.9093 12.9110 13.4784 13.4788 k = 0.5547 0.1058 0.0919 ( 2412 PWs) bands (ev): -23.7421 -23.7421 -23.2636 -23.2636 -17.3310 -17.3310 -17.2785 -17.2784 -7.7299 -7.7244 -7.3737 -7.3681 -7.2361 -7.2357 -5.2680 -5.2632 -4.9357 -4.9344 -3.7657 -3.7576 -3.6107 -3.6104 1.0786 1.0824 1.2426 1.2464 1.7587 1.7636 1.8791 1.8805 3.3457 3.3474 7.4822 7.4841 11.4293 11.4315 12.9387 12.9405 13.5231 13.5236 k = 0.5574 0.1152 0.1000 ( 2418 PWs) bands (ev): -23.7416 -23.7416 -23.2621 -23.2621 -17.3317 -17.3316 -17.2807 -17.2807 -7.7295 -7.7244 -7.3775 -7.3723 -7.2407 -7.2403 -5.2774 -5.2730 -4.9411 -4.9394 -3.7627 -3.7544 -3.6087 -3.6084 1.0840 1.0879 1.2452 1.2490 1.7723 1.7772 1.8860 1.8874 3.3593 3.3610 7.4672 7.4692 11.4472 11.4494 12.9674 12.9692 13.5699 13.5704 k = 0.5601 0.1246 0.1082 ( 2416 PWs) bands (ev): -23.7410 -23.7410 -23.2606 -23.2606 -17.3323 -17.3322 -17.2830 -17.2830 -7.7292 -7.7244 -7.3814 -7.3767 -7.2455 -7.2452 -5.2868 -5.2829 -4.9464 -4.9442 -3.7594 -3.7510 -3.6066 -3.6064 1.0891 1.0931 1.2476 1.2514 1.7864 1.7914 1.8933 1.8948 3.3730 3.3748 7.4522 7.4542 11.4666 11.4688 12.9951 12.9969 13.6186 13.6191 k = 0.5629 0.1341 0.1164 ( 2412 PWs) bands (ev): -23.7404 -23.7403 -23.2591 -23.2591 -17.3329 -17.3328 -17.2853 -17.2853 -7.7288 -7.7245 -7.3855 -7.3814 -7.2507 -7.2503 -5.2962 -5.2928 -4.9515 -4.9488 -3.7558 -3.7472 -3.6045 -3.6043 1.0940 1.0981 1.2500 1.2537 1.8011 1.8061 1.9011 1.9026 3.3869 3.3887 7.4371 7.4392 11.4874 11.4896 13.0215 13.0233 13.6691 13.6697 k = 0.5656 0.1435 0.1246 ( 2410 PWs) bands (ev): -23.7397 -23.7397 -23.2576 -23.2576 -17.3334 -17.3333 -17.2877 -17.2877 -7.7285 -7.7247 -7.3898 -7.3863 -7.2562 -7.2559 -5.3056 -5.3029 -4.9564 -4.9532 -3.7520 -3.7433 -3.6024 -3.6022 1.0987 1.1029 1.2523 1.2560 1.8162 1.8211 1.9093 1.9108 3.4007 3.4026 7.4220 7.4241 11.5097 11.5118 13.0461 13.0478 13.7213 13.7220 k = 0.5684 0.1529 0.1328 ( 2410 PWs) bands (ev): -23.7391 -23.7391 -23.2562 -23.2562 -17.3339 -17.3338 -17.2901 -17.2900 -7.7282 -7.7251 -7.3942 -7.3914 -7.2620 -7.2617 -5.3149 -5.3130 -4.9611 -4.9572 -3.7480 -3.7391 -3.6003 -3.6001 1.1031 1.1074 1.2545 1.2581 1.8317 1.8366 1.9177 1.9192 3.4146 3.4165 7.4070 7.4091 11.5332 11.5353 13.0686 13.0703 13.7750 13.7758 k = 0.5711 0.1623 0.1409 ( 2406 PWs) bands (ev): -23.7384 -23.7384 -23.2547 -23.2547 -17.3343 -17.3342 -17.2924 -17.2924 -7.7280 -7.7255 -7.3986 -7.3967 -7.2680 -7.2678 -5.3242 -5.3231 -4.9654 -4.9608 -3.7437 -3.7347 -3.5982 -3.5979 1.1074 1.1118 1.2566 1.2601 1.8475 1.8523 1.9264 1.9279 3.4284 3.4303 7.3920 7.3941 11.5581 11.5600 13.0887 13.0903 13.8301 13.8309 k = 0.5738 0.1718 0.1491 ( 2407 PWs) bands (ev): -23.7378 -23.7378 -23.2533 -23.2533 -17.3346 -17.3346 -17.2948 -17.2948 -7.7278 -7.7261 -7.4032 -7.4022 -7.2742 -7.2741 -5.3334 -5.3332 -4.9693 -4.9639 -3.7392 -3.7301 -3.5960 -3.5958 1.1115 1.1159 1.2586 1.2621 1.8635 1.8682 1.9352 1.9367 3.4421 3.4441 7.3772 7.3793 11.5841 11.5860 13.1058 13.1074 13.8861 13.8870 k = 0.5766 0.1812 0.1573 ( 2405 PWs) bands (ev): -23.7371 -23.7371 -23.2519 -23.2519 -17.3349 -17.3349 -17.2971 -17.2971 -7.7277 -7.7268 -7.4079 -7.4078 -7.2807 -7.2806 -5.3433 -5.3426 -4.9727 -4.9666 -3.7346 -3.7254 -3.5939 -3.5936 1.1155 1.1200 1.2607 1.2640 1.8797 1.8842 1.9441 1.9456 3.4557 3.4577 7.3624 7.3646 11.6112 11.6130 13.1198 13.1214 13.9427 13.9436 k = 0.5793 0.1906 0.1655 ( 2407 PWs) bands (ev): -23.7364 -23.7364 -23.2506 -23.2505 -17.3351 -17.3351 -17.2994 -17.2994 -7.7277 -7.7276 -7.4135 -7.4126 -7.2874 -7.2874 -5.3533 -5.3518 -4.9756 -4.9688 -3.7298 -3.7205 -3.5917 -3.5915 1.1193 1.1239 1.2626 1.2659 1.8958 1.9003 1.9530 1.9545 3.4691 3.4711 7.3479 7.3500 11.6392 11.6409 13.1304 13.1320 13.9991 14.0002 k = 0.5820 0.2000 0.1737 ( 2405 PWs) bands (ev): -23.7358 -23.7358 -23.2492 -23.2492 -17.3353 -17.3353 -17.3017 -17.3017 -7.7287 -7.7278 -7.4194 -7.4173 -7.2942 -7.2941 -5.3633 -5.3608 -4.9780 -4.9705 -3.7249 -3.7155 -3.5896 -3.5894 1.1232 1.1278 1.2646 1.2677 1.9120 1.9164 1.9617 1.9632 3.4823 3.4843 7.3336 7.3357 11.6679 11.6695 13.1375 13.1390 14.0544 14.0556 k = 0.5848 0.2095 0.1819 ( 2403 PWs) bands (ev): -23.7351 -23.7351 -23.2480 -23.2480 -17.3354 -17.3353 -17.3040 -17.3040 -7.7299 -7.7280 -7.4253 -7.4220 -7.3011 -7.3010 -5.3732 -5.3698 -4.9799 -4.9717 -3.7199 -3.7105 -3.5875 -3.5873 1.1270 1.1316 1.2665 1.2695 1.9281 1.9323 1.9703 1.9718 3.4953 3.4973 7.3196 7.3216 11.6972 11.6987 13.1411 13.1426 14.0999 14.1013 k = 0.5875 0.2189 0.1900 ( 2402 PWs) bands (ev): -23.7345 -23.7345 -23.2467 -23.2467 -17.3354 -17.3353 -17.3062 -17.3062 -7.7314 -7.7284 -7.4312 -7.4267 -7.3080 -7.3078 -5.3830 -5.3787 -4.9813 -4.9723 -3.7148 -3.7053 -3.5855 -3.5852 1.1308 1.1355 1.2684 1.2713 1.9439 1.9480 1.9787 1.9802 3.5080 3.5100 7.3058 7.3078 11.7268 11.7282 13.1414 13.1429 14.0854 14.0865 k = 0.5902 0.2283 0.1982 ( 2403 PWs) bands (ev): -23.7338 -23.7338 -23.2456 -23.2456 -17.3353 -17.3353 -17.3083 -17.3083 -7.7331 -7.7291 -7.4372 -7.4314 -7.3148 -7.3147 -5.3926 -5.3875 -4.9821 -4.9725 -3.7096 -3.7001 -3.5835 -3.5832 1.1347 1.1394 1.2702 1.2731 1.9595 1.9634 1.9868 1.9882 3.5204 3.5223 7.2923 7.2943 11.7564 11.7577 13.1388 13.1403 14.0731 14.0743 k = 0.5930 0.2377 0.2064 ( 2395 PWs) bands (ev): -23.7332 -23.7332 -23.2444 -23.2444 -17.3351 -17.3351 -17.3104 -17.3104 -7.7350 -7.7299 -7.4431 -7.4360 -7.3215 -7.3213 -5.4021 -5.3961 -4.9824 -4.9722 -3.7044 -3.6948 -3.5815 -3.5813 1.1386 1.1434 1.2721 1.2748 1.9747 1.9785 1.9945 1.9959 3.5324 3.5344 7.2791 7.2811 11.7857 11.7869 13.1339 13.1355 14.0636 14.0649 k = 0.5957 0.2471 0.2146 ( 2395 PWs) bands (ev): -23.7326 -23.7326 -23.2434 -23.2433 -17.3349 -17.3349 -17.3124 -17.3124 -7.7372 -7.7311 -7.4489 -7.4405 -7.3280 -7.3279 -5.4113 -5.4046 -4.9822 -4.9715 -3.6991 -3.6896 -3.5797 -3.5794 1.1426 1.1474 1.2740 1.2766 1.9895 1.9930 2.0019 2.0032 3.5441 3.5461 7.2663 7.2683 11.8143 11.8154 13.1275 13.1291 14.0565 14.0579 k = 0.5984 0.2566 0.2228 ( 2395 PWs) bands (ev): -23.7321 -23.7321 -23.2423 -23.2423 -17.3346 -17.3346 -17.3143 -17.3143 -7.7396 -7.7325 -7.4547 -7.4450 -7.3342 -7.3342 -5.4202 -5.4129 -4.9816 -4.9704 -3.6938 -3.6843 -3.5779 -3.5776 1.1467 1.1515 1.2759 1.2783 2.0037 2.0062 2.0095 2.0100 3.5554 3.5573 7.2538 7.2558 11.8418 11.8427 13.1203 13.1219 14.0514 14.0529 k = 0.6012 0.2660 0.2310 ( 2396 PWs) bands (ev): -23.7316 -23.7316 -23.2413 -23.2413 -17.3342 -17.3342 -17.3162 -17.3161 -7.7423 -7.7342 -7.4603 -7.4493 -7.3402 -7.3402 -5.4289 -5.4210 -4.9805 -4.9690 -3.6885 -3.6790 -3.5761 -3.5759 1.1509 1.1557 1.2778 1.2801 2.0141 2.0156 2.0180 2.0214 3.5663 3.5682 7.2418 7.2436 11.8677 11.8685 13.1132 13.1149 14.0478 14.0495 k = 0.6039 0.2754 0.2391 ( 2396 PWs) bands (ev): -23.7312 -23.7312 -23.2404 -23.2404 -17.3337 -17.3337 -17.3179 -17.3179 -7.7452 -7.7362 -7.4657 -7.4536 -7.3459 -7.3458 -5.4373 -5.4288 -4.9792 -4.9673 -3.6832 -3.6738 -3.5745 -3.5743 1.1552 1.1601 1.2796 1.2818 2.0199 2.0216 2.0307 2.0341 3.5768 3.5786 7.2301 7.2319 11.8916 11.8924 13.1070 13.1088 14.0454 14.0473 k = 0.6066 0.2848 0.2473 ( 2396 PWs) bands (ev): -23.7308 -23.7308 -23.2395 -23.2395 -17.3332 -17.3332 -17.3195 -17.3195 -7.7484 -7.7385 -7.4708 -7.4576 -7.3512 -7.3510 -5.4452 -5.4364 -4.9775 -4.9654 -3.6779 -3.6686 -3.5730 -3.5728 1.1597 1.1645 1.2815 1.2836 2.0250 2.0267 2.0431 2.0462 3.5868 3.5886 7.2188 7.2206 11.9130 11.9137 13.1027 13.1045 14.0437 14.0458 k = 0.6094 0.2943 0.2555 ( 2391 PWs) bands (ev): -23.7304 -23.7304 -23.2387 -23.2387 -17.3326 -17.3326 -17.3210 -17.3210 -7.7518 -7.7412 -7.4756 -7.4615 -7.3561 -7.3558 -5.4528 -5.4436 -4.9756 -4.9634 -3.6727 -3.6634 -3.5716 -3.5713 1.1643 1.1691 1.2834 1.2853 2.0295 2.0311 2.0546 2.0576 3.5963 3.5981 7.2080 7.2097 11.9315 11.9321 13.1007 13.1026 14.0426 14.0448 k = 0.6121 0.3037 0.2637 ( 2389 PWs) bands (ev): -23.7302 -23.7302 -23.2379 -23.2379 -17.3320 -17.3320 -17.3225 -17.3224 -7.7553 -7.7441 -7.4801 -7.4653 -7.3605 -7.3601 -5.4599 -5.4505 -4.9736 -4.9612 -3.6675 -3.6583 -3.5703 -3.5701 1.1690 1.1738 1.2853 1.2871 2.0332 2.0349 2.0654 2.0682 3.6054 3.6072 7.1976 7.1993 11.9468 11.9472 13.1018 13.1038 14.0417 14.0441 k = 0.6148 0.3131 0.2719 ( 2387 PWs) bands (ev): -23.7300 -23.7300 -23.2371 -23.2371 -17.3313 -17.3313 -17.3237 -17.3237 -7.7591 -7.7474 -7.4842 -7.4688 -7.3644 -7.3640 -5.4665 -5.4569 -4.9714 -4.9591 -3.6624 -3.6533 -3.5691 -3.5689 1.1738 1.1786 1.2872 1.2888 2.0364 2.0380 2.0753 2.0778 3.6141 3.6158 7.1877 7.1893 11.9584 11.9589 13.1063 13.1083 14.0409 14.0435 k = 0.6176 0.3225 0.2801 ( 2389 PWs) bands (ev): -23.7299 -23.7299 -23.2364 -23.2364 -17.3306 -17.3306 -17.3248 -17.3248 -7.7629 -7.7509 -7.4879 -7.4721 -7.3679 -7.3674 -5.4727 -5.4630 -4.9693 -4.9570 -3.6573 -3.6484 -3.5681 -3.5679 1.1787 1.1835 1.2891 1.2906 2.0388 2.0405 2.0842 2.0866 3.6222 3.6238 7.1782 7.1798 11.9665 11.9668 13.1142 13.1163 14.0402 14.0429 k = 0.6203 0.3320 0.2882 ( 2386 PWs) bands (ev): -23.7299 -23.7299 -23.2357 -23.2357 -17.3299 -17.3299 -17.3258 -17.3258 -7.7668 -7.7546 -7.4912 -7.4752 -7.3708 -7.3704 -5.4783 -5.4686 -4.9671 -4.9550 -3.6524 -3.6436 -3.5672 -3.5670 1.1837 1.1885 1.2910 1.2923 2.0406 2.0424 2.0922 2.0944 3.6298 3.6314 7.1692 7.1708 11.9709 11.9712 13.1256 13.1277 14.0395 14.0424 k = 0.6230 0.3414 0.2964 ( 2386 PWs) bands (ev): -23.7300 -23.7300 -23.2350 -23.2350 -17.3294 -17.3294 -17.3264 -17.3264 -7.7706 -7.7584 -7.4940 -7.4780 -7.3733 -7.3729 -5.4834 -5.4738 -4.9650 -4.9531 -3.6475 -3.6390 -3.5665 -3.5662 1.1888 1.1936 1.2929 1.2940 2.0418 2.0436 2.0992 2.1011 3.6369 3.6385 7.1607 7.1622 11.9718 11.9721 13.1399 13.1421 14.0389 14.0420 Writing output data file KNO3.save init_run : 2.93s CPU 11.50s WALL ( 1 calls) electrons : 438.72s CPU 443.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.39s CPU 1.39s WALL ( 1 calls) Called by electrons: c_bands : 438.68s CPU 443.40s WALL ( 1 calls) v_of_rho : 0.14s CPU 0.96s WALL ( 1 calls) v_h : 0.00s CPU 0.15s WALL ( 1 calls) v_xc : 0.13s CPU 0.57s WALL ( 1 calls) newd : 0.32s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.06s WALL ( 316 calls) cegterg : 421.18s CPU 423.87s WALL ( 977 calls) Called by sum_band: Called by *egterg: h_psi : 145.59s CPU 153.18s WALL ( 18663 calls) s_psi : 11.05s CPU 12.13s WALL ( 18663 calls) g_psi : 0.32s CPU 0.39s WALL ( 17370 calls) cdiaghg : 200.12s CPU 196.37s WALL ( 17686 calls) cegterg:over : 32.62s CPU 28.77s WALL ( 17370 calls) cegterg:upda : 3.20s CPU 6.74s WALL ( 17370 calls) cegterg:last : 3.44s CPU 4.28s WALL ( 2256 calls) Called by h_psi: h_psi:vloc : 117.04s CPU 124.91s WALL ( 18663 calls) h_psi:vnl : 28.41s CPU 27.89s WALL ( 18663 calls) add_vuspsi : 5.87s CPU 9.68s WALL ( 18663 calls) General routines calbec : 22.49s CPU 18.13s WALL ( 18663 calls) fft : 0.34s CPU 1.76s WALL ( 19 calls) ffts : 0.00s CPU 0.05s WALL ( 4 calls) fftw : 112.11s CPU 119.09s WALL ( 1070032 calls) interpolate : 0.01s CPU 0.06s WALL ( 4 calls) davcio : 0.03s CPU 0.55s WALL ( 632 calls) Parallel routines fft_scatter : 78.92s CPU 85.17s WALL ( 1070055 calls) PWSCF : 7m58.29s CPU 9m 4.68s WALL This run was terminated on: 14:12:58 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=