Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:40:30 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./Bi2Te3.save/ 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 55 55 16 1008 1008 164 Max 56 56 17 1011 1011 166 Sum 1773 1773 535 32279 32279 5283 bravais-lattice index = 14 lattice parameter (alat) = 19.4044 a.u. unit-cell volume = 1134.1213 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 36.0000 Ry charge density cutoff = 142.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.404410 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.907483 celldm(5)= 0.907483 celldm(6)= 0.907483 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.907483 0.420089 0.000000 ) a(3) = ( 0.907483 0.199857 0.369502 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.160217 -1.287540 ) b(2) = ( 0.000000 2.380449 -1.287540 ) b(3) = ( 0.000000 0.000000 2.706344 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 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= 268 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 2) = ( 0.0119048 -0.0257169 -0.0153279), wk = 0.0037313 k( 3) = ( 0.0238095 -0.0514337 -0.0306557), wk = 0.0037313 k( 4) = ( 0.0357143 -0.0771506 -0.0459836), wk = 0.0037313 k( 5) = ( 0.0476191 -0.1028675 -0.0613114), wk = 0.0037313 k( 6) = ( 0.0595238 -0.1285843 -0.0766393), wk = 0.0037313 k( 7) = ( 0.0714286 -0.1543012 -0.0919672), wk = 0.0037313 k( 8) = ( 0.0833333 -0.1800181 -0.1072950), wk = 0.0037313 k( 9) = ( 0.0952381 -0.2057350 -0.1226229), wk = 0.0037313 k( 10) = ( 0.1071429 -0.2314518 -0.1379507), wk = 0.0037313 k( 11) = ( 0.1190476 -0.2571687 -0.1532786), wk = 0.0037313 k( 12) = ( 0.1309524 -0.2828856 -0.1686065), wk = 0.0037313 k( 13) = ( 0.1428571 -0.3086024 -0.1839343), wk = 0.0037313 k( 14) = ( 0.1547619 -0.3343193 -0.1992622), wk = 0.0037313 k( 15) = ( 0.1666667 -0.3600362 -0.2145900), wk = 0.0037313 k( 16) = ( 0.1785714 -0.3857530 -0.2299179), wk = 0.0037313 k( 17) = ( 0.1904762 -0.4114699 -0.2452458), wk = 0.0037313 k( 18) = ( 0.2023810 -0.4371868 -0.2605736), wk = 0.0037313 k( 19) = ( 0.2142857 -0.4629036 -0.2759015), wk = 0.0037313 k( 20) = ( 0.2261905 -0.4886205 -0.2912293), wk = 0.0037313 k( 21) = ( 0.2380952 -0.5143374 -0.3065572), wk = 0.0037313 k( 22) = ( 0.2500000 -0.5400542 -0.3218850), wk = 0.0037313 k( 23) = ( 0.2619048 -0.5657711 -0.3372129), wk = 0.0037313 k( 24) = ( 0.2738095 -0.5914880 -0.3525408), wk = 0.0037313 k( 25) = ( 0.2857143 -0.6172049 -0.3678686), wk = 0.0037313 k( 26) = ( 0.2976190 -0.6429217 -0.3831965), wk = 0.0037313 k( 27) = ( 0.3095238 -0.6686386 -0.3985243), wk = 0.0037313 k( 28) = ( 0.3214286 -0.6943554 -0.4138522), wk = 0.0037313 k( 29) = ( 0.3333333 -0.7200723 -0.4291801), wk = 0.0037313 k( 30) = ( 0.3452381 -0.7457892 -0.4445079), wk = 0.0037313 k( 31) = ( 0.3571429 -0.7715061 -0.4598358), wk = 0.0037313 k( 32) = ( 0.3690476 -0.7972229 -0.4751636), wk = 0.0037313 k( 33) = ( 0.3809524 -0.8229398 -0.4904915), wk = 0.0037313 k( 34) = ( 0.3928571 -0.8486567 -0.5058194), wk = 0.0037313 k( 35) = ( 0.4047619 -0.8743735 -0.5211472), wk = 0.0037313 k( 36) = ( 0.4166667 -0.9000904 -0.5364751), wk = 0.0037313 k( 37) = ( 0.4285714 -0.9258073 -0.5518029), wk = 0.0037313 k( 38) = ( 0.4404762 -0.9515241 -0.5671308), wk = 0.0037313 k( 39) = ( 0.4523810 -0.9772410 -0.5824587), wk = 0.0037313 k( 40) = ( 0.4642857 -1.0029579 -0.5977865), wk = 0.0037313 k( 41) = ( 0.4761905 -1.0286748 -0.6131144), wk = 0.0037313 k( 42) = ( 0.4880952 -1.0543916 -0.6284422), wk = 0.0037313 k( 43) = ( 0.5000000 -1.0801085 -0.6437701), wk = 0.0037313 k( 44) = ( 0.5000000 -1.0801085 -0.6437701), wk = 0.0037313 k( 45) = ( 0.5000000 -1.0638462 -0.6710548), wk = 0.0037313 k( 46) = ( 0.5000000 -1.0475839 -0.6983395), wk = 0.0037313 k( 47) = ( 0.5000000 -1.0313215 -0.7256242), wk = 0.0037313 k( 48) = ( 0.5000000 -1.0150592 -0.7529089), wk = 0.0037313 k( 49) = ( 0.5000000 -0.9987969 -0.7801935), wk = 0.0037313 k( 50) = ( 0.5000000 -0.9825346 -0.8074782), wk = 0.0037313 k( 51) = ( 0.5000000 -0.9662723 -0.8347629), wk = 0.0037313 k( 52) = ( 0.5000000 -0.9500099 -0.8620476), wk = 0.0037313 k( 53) = ( 0.5000000 -0.9337476 -0.8893323), wk = 0.0037313 k( 54) = ( 0.5000000 -0.9174853 -0.9166170), wk = 0.0037313 k( 55) = ( 0.5000000 -0.9012230 -0.9439017), wk = 0.0037313 k( 56) = ( 0.5000000 -0.8849607 -0.9711863), wk = 0.0037313 k( 57) = ( 0.5000000 -0.8686984 -0.9984710), wk = 0.0037313 k( 58) = ( 0.5000000 -0.8524361 -1.0257557), wk = 0.0037313 k( 59) = ( 0.5000000 -0.8361738 -1.0530404), wk = 0.0037313 k( 60) = ( 0.5000000 -0.8199114 -1.0803251), wk = 0.0037313 k( 61) = ( 0.5000000 -0.8036491 -1.1076098), wk = 0.0037313 k( 62) = ( 0.5000000 -0.7873868 -1.1348944), wk = 0.0037313 k( 63) = ( 0.5000000 -0.7711245 -1.1621791), wk = 0.0037313 k( 64) = ( 0.5000000 -0.7548622 -1.1894638), wk = 0.0037313 k( 65) = ( 0.5000000 -0.7385998 -1.2167485), wk = 0.0037313 k( 66) = ( 0.5000000 -0.7223375 -1.2440332), wk = 0.0037313 k( 67) = ( 0.5000000 -0.7060752 -1.2713179), wk = 0.0037313 k( 68) = ( 0.5000000 -0.6898129 -1.2986026), wk = 0.0037313 k( 69) = ( 0.5000000 -0.6735506 -1.3258872), wk = 0.0037313 k( 70) = ( 0.5000000 -0.6572883 -1.3531719), wk = 0.0037313 k( 71) = ( 0.8223780 -0.5862903 -1.2219085), wk = 0.0037313 k( 72) = ( 0.8153697 -0.5711511 -1.1939184), wk = 0.0037313 k( 73) = ( 0.8083615 -0.5560118 -1.1659285), wk = 0.0037313 k( 74) = ( 0.8013533 -0.5408725 -1.1379384), wk = 0.0037313 k( 75) = ( 0.7943451 -0.5257332 -1.1099484), wk = 0.0037313 k( 76) = ( 0.7873369 -0.5105940 -1.0819584), wk = 0.0037313 k( 77) = ( 0.7803287 -0.4954547 -1.0539684), wk = 0.0037313 k( 78) = ( 0.7733204 -0.4803154 -1.0259784), wk = 0.0037313 k( 79) = ( 0.7663122 -0.4651762 -0.9979884), wk = 0.0037313 k( 80) = ( 0.7593040 -0.4500369 -0.9699984), wk = 0.0037313 k( 81) = ( 0.7522958 -0.4348977 -0.9420084), wk = 0.0037313 k( 82) = ( 0.7452876 -0.4197584 -0.9140184), wk = 0.0037313 k( 83) = ( 0.7382794 -0.4046191 -0.8860284), wk = 0.0037313 k( 84) = ( 0.7312711 -0.3894799 -0.8580384), wk = 0.0037313 k( 85) = ( 0.7242629 -0.3743406 -0.8300484), wk = 0.0037313 k( 86) = ( 0.7172547 -0.3592013 -0.8020584), wk = 0.0037313 k( 87) = ( 0.7102465 -0.3440620 -0.7740684), wk = 0.0037313 k( 88) = ( 0.7032383 -0.3289228 -0.7460784), wk = 0.0037313 k( 89) = ( 0.6962301 -0.3137835 -0.7180884), wk = 0.0037313 k( 90) = ( 0.6892219 -0.2986442 -0.6900984), wk = 0.0037313 k( 91) = ( 0.6822136 -0.2835050 -0.6621084), wk = 0.0037313 k( 92) = ( 0.6752054 -0.2683657 -0.6341184), wk = 0.0037313 k( 93) = ( 0.6681972 -0.2532264 -0.6061284), wk = 0.0037313 k( 94) = ( 0.6611890 -0.2380872 -0.5781384), wk = 0.0037313 k( 95) = ( 0.6541808 -0.2229479 -0.5501483), wk = 0.0037313 k( 96) = ( 0.6471725 -0.2078086 -0.5221584), wk = 0.0037313 k( 97) = ( 0.6401643 -0.1926694 -0.4941683), wk = 0.0037313 k( 98) = ( 0.6331561 -0.1775301 -0.4661783), wk = 0.0037313 k( 99) = ( 0.6261479 -0.1623908 -0.4381884), wk = 0.0037313 k( 100) = ( 0.6191397 -0.1472516 -0.4101983), wk = 0.0037313 k( 101) = ( 0.6121315 -0.1321123 -0.3822083), wk = 0.0037313 k( 102) = ( 0.6051233 -0.1169730 -0.3542183), wk = 0.0037313 k( 103) = ( 0.5981150 -0.1018337 -0.3262283), wk = 0.0037313 k( 104) = ( 0.5911068 -0.0866945 -0.2982383), wk = 0.0037313 k( 105) = ( 0.5840986 -0.0715552 -0.2702483), wk = 0.0037313 k( 106) = ( 0.5770904 -0.0564159 -0.2422583), wk = 0.0037313 k( 107) = ( 0.5700822 -0.0412767 -0.2142683), wk = 0.0037313 k( 108) = ( 0.5630740 -0.0261374 -0.1862783), wk = 0.0037313 k( 109) = ( 0.5560657 -0.0109981 -0.1582883), wk = 0.0037313 k( 110) = ( 0.5490575 0.0041411 -0.1302983), wk = 0.0037313 k( 111) = ( 0.5420493 0.0192804 -0.1023083), wk = 0.0037313 k( 112) = ( 0.5350411 0.0344197 -0.0743183), wk = 0.0037313 k( 113) = ( 0.5280329 0.0495589 -0.0463283), wk = 0.0037313 k( 114) = ( 0.5210246 0.0646982 -0.0183383), wk = 0.0037313 k( 115) = ( 0.5140164 0.0798375 0.0096517), wk = 0.0037313 k( 116) = ( 0.5070082 0.0949767 0.0376417), wk = 0.0037313 k( 117) = ( 0.5000000 0.1101160 0.0656317), wk = 0.0037313 k( 118) = ( 0.5000000 0.1101160 0.0656317), wk = 0.0037313 k( 119) = ( 0.4687500 0.1032338 0.0615298), wk = 0.0037313 k( 120) = ( 0.4375000 0.0963515 0.0574278), wk = 0.0037313 k( 121) = ( 0.4062500 0.0894693 0.0533258), wk = 0.0037313 k( 122) = ( 0.3750000 0.0825870 0.0492238), wk = 0.0037313 k( 123) = ( 0.3437500 0.0757048 0.0451218), wk = 0.0037313 k( 124) = ( 0.3125000 0.0688225 0.0410198), wk = 0.0037313 k( 125) = ( 0.2812500 0.0619403 0.0369179), wk = 0.0037313 k( 126) = ( 0.2500000 0.0550580 0.0328159), wk = 0.0037313 k( 127) = ( 0.2187500 0.0481758 0.0287139), wk = 0.0037313 k( 128) = ( 0.1875000 0.0412935 0.0246119), wk = 0.0037313 k( 129) = ( 0.1562500 0.0344113 0.0205099), wk = 0.0037313 k( 130) = ( 0.1250000 0.0275290 0.0164079), wk = 0.0037313 k( 131) = ( 0.0937500 0.0206468 0.0123060), wk = 0.0037313 k( 132) = ( 0.0625000 0.0137645 0.0082040), wk = 0.0037313 k( 133) = ( 0.0312500 0.0068823 0.0041020), wk = 0.0037313 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 136) = ( 0.0069145 -0.0149368 -0.0276158), wk = 0.0037313 k( 137) = ( 0.0138290 -0.0298737 -0.0552315), wk = 0.0037313 k( 138) = ( 0.0207435 -0.0448105 -0.0828473), wk = 0.0037313 k( 139) = ( 0.0276580 -0.0597474 -0.1104630), wk = 0.0037313 k( 140) = ( 0.0345726 -0.0746842 -0.1380788), wk = 0.0037313 k( 141) = ( 0.0414871 -0.0896211 -0.1656945), wk = 0.0037313 k( 142) = ( 0.0484016 -0.1045579 -0.1933103), wk = 0.0037313 k( 143) = ( 0.0553161 -0.1194947 -0.2209260), wk = 0.0037313 k( 144) = ( 0.0622306 -0.1344316 -0.2485418), wk = 0.0037313 k( 145) = ( 0.0691451 -0.1493684 -0.2761576), wk = 0.0037313 k( 146) = ( 0.0760596 -0.1643053 -0.3037733), wk = 0.0037313 k( 147) = ( 0.0829741 -0.1792421 -0.3313891), wk = 0.0037313 k( 148) = ( 0.0898886 -0.1941790 -0.3590048), wk = 0.0037313 k( 149) = ( 0.0968032 -0.2091158 -0.3866206), wk = 0.0037313 k( 150) = ( 0.1037177 -0.2240526 -0.4142363), wk = 0.0037313 k( 151) = ( 0.1106322 -0.2389895 -0.4418521), wk = 0.0037313 k( 152) = ( 0.1175467 -0.2539263 -0.4694678), wk = 0.0037313 k( 153) = ( 0.1244612 -0.2688632 -0.4970836), wk = 0.0037313 k( 154) = ( 0.1313757 -0.2838000 -0.5246993), wk = 0.0037313 k( 155) = ( 0.1382902 -0.2987369 -0.5523151), wk = 0.0037313 k( 156) = ( 0.1452047 -0.3136737 -0.5799308), wk = 0.0037313 k( 157) = ( 0.1521192 -0.3286105 -0.6075466), wk = 0.0037313 k( 158) = ( 0.1590337 -0.3435474 -0.6351623), wk = 0.0037313 k( 159) = ( 0.1659482 -0.3584842 -0.6627781), wk = 0.0037313 k( 160) = ( 0.1728628 -0.3734211 -0.6903939), wk = 0.0037313 k( 161) = ( 0.1797773 -0.3883579 -0.7180096), wk = 0.0037313 k( 162) = ( 0.1866918 -0.4032948 -0.7456254), wk = 0.0037313 k( 163) = ( 0.1936063 -0.4182316 -0.7732411), wk = 0.0037313 k( 164) = ( 0.2005208 -0.4331685 -0.8008569), wk = 0.0037313 k( 165) = ( 0.2074353 -0.4481053 -0.8284726), wk = 0.0037313 k( 166) = ( 0.2143498 -0.4630421 -0.8560884), wk = 0.0037313 k( 167) = ( 0.2212643 -0.4779790 -0.8837041), wk = 0.0037313 k( 168) = ( 0.2281788 -0.4929158 -0.9113199), wk = 0.0037313 k( 169) = ( 0.2350934 -0.5078527 -0.9389356), wk = 0.0037313 k( 170) = ( 0.2420079 -0.5227895 -0.9665514), wk = 0.0037313 k( 171) = ( 0.2489224 -0.5377263 -0.9941671), wk = 0.0037313 k( 172) = ( 0.2558369 -0.5526632 -1.0217829), wk = 0.0037313 k( 173) = ( 0.2627514 -0.5676000 -1.0493986), wk = 0.0037313 k( 174) = ( 0.2696659 -0.5825369 -1.0770144), wk = 0.0037313 k( 175) = ( 0.2765804 -0.5974737 -1.1046301), wk = 0.0037313 k( 176) = ( 0.2834949 -0.6124106 -1.1322459), wk = 0.0037313 k( 177) = ( 0.2904095 -0.6273474 -1.1598617), wk = 0.0037313 k( 178) = ( 0.2973240 -0.6422843 -1.1874774), wk = 0.0037313 k( 179) = ( 0.3042385 -0.6572211 -1.2150932), wk = 0.0037313 k( 180) = ( 0.3111530 -0.6721579 -1.2427089), wk = 0.0037313 k( 181) = ( 0.3180675 -0.6870948 -1.2703247), wk = 0.0037313 k( 182) = ( 0.3249820 -0.7020316 -1.2979404), wk = 0.0037313 k( 183) = ( 0.3318965 -0.7169685 -1.3255562), wk = 0.0037313 k( 184) = ( 0.3388110 -0.7319053 -1.3531719), wk = 0.0037313 k( 185) = ( 0.6611890 -0.6217893 -1.2875402), wk = 0.0037313 k( 186) = ( 0.6541808 -0.5899673 -1.2875402), wk = 0.0037313 k( 187) = ( 0.6471725 -0.5581454 -1.2875402), wk = 0.0037313 k( 188) = ( 0.6401643 -0.5263234 -1.2875402), wk = 0.0037313 k( 189) = ( 0.6331561 -0.4945014 -1.2875402), wk = 0.0037313 k( 190) = ( 0.6261479 -0.4626795 -1.2875402), wk = 0.0037313 k( 191) = ( 0.6191397 -0.4308575 -1.2875402), wk = 0.0037313 k( 192) = ( 0.6121315 -0.3990355 -1.2875402), wk = 0.0037313 k( 193) = ( 0.6051233 -0.3672136 -1.2875402), wk = 0.0037313 k( 194) = ( 0.5981150 -0.3353916 -1.2875402), wk = 0.0037313 k( 195) = ( 0.5911068 -0.3035696 -1.2875402), wk = 0.0037313 k( 196) = ( 0.5840986 -0.2717476 -1.2875402), wk = 0.0037313 k( 197) = ( 0.5770904 -0.2399257 -1.2875402), wk = 0.0037313 k( 198) = ( 0.5700822 -0.2081037 -1.2875402), wk = 0.0037313 k( 199) = ( 0.5630740 -0.1762817 -1.2875402), wk = 0.0037313 k( 200) = ( 0.5560657 -0.1444597 -1.2875402), wk = 0.0037313 k( 201) = ( 0.5490575 -0.1126378 -1.2875402), wk = 0.0037313 k( 202) = ( 0.5420493 -0.0808158 -1.2875402), wk = 0.0037313 k( 203) = ( 0.5350411 -0.0489938 -1.2875402), wk = 0.0037313 k( 204) = ( 0.5280329 -0.0171719 -1.2875402), wk = 0.0037313 k( 205) = ( 0.5210246 0.0146501 -1.2875402), wk = 0.0037313 k( 206) = ( 0.5140164 0.0464721 -1.2875402), wk = 0.0037313 k( 207) = ( 0.5070082 0.0782940 -1.2875402), wk = 0.0037313 k( 208) = ( 0.5000000 0.1101160 -1.2875402), wk = 0.0037313 k( 209) = ( 0.5000000 0.1101160 -1.2875402), wk = 0.0037313 k( 210) = ( 0.5268648 0.1160325 -1.2766016), wk = 0.0037313 k( 211) = ( 0.5537297 0.1219490 -1.2656629), wk = 0.0037313 k( 212) = ( 0.5805945 0.1278655 -1.2547243), wk = 0.0037313 k( 213) = ( 0.6074593 0.1337820 -1.2437857), wk = 0.0037313 k( 214) = ( 0.6343241 0.1396985 -1.2328471), wk = 0.0037313 k( 215) = ( 0.6611890 0.1456150 -1.2219085), wk = 0.0037313 k( 216) = ( 0.6611890 0.1456150 -1.2219085), wk = 0.0037313 k( 217) = ( 0.6571593 0.1447275 -1.1897200), wk = 0.0037313 k( 218) = ( 0.6531295 0.1438400 -1.1575314), wk = 0.0037313 k( 219) = ( 0.6490998 0.1429526 -1.1253429), wk = 0.0037313 k( 220) = ( 0.6450701 0.1420651 -1.0931544), wk = 0.0037313 k( 221) = ( 0.6410404 0.1411776 -1.0609660), wk = 0.0037313 k( 222) = ( 0.6370106 0.1402901 -1.0287774), wk = 0.0037313 k( 223) = ( 0.6329809 0.1394027 -0.9965889), wk = 0.0037313 k( 224) = ( 0.6289512 0.1385152 -0.9644004), wk = 0.0037313 k( 225) = ( 0.6249215 0.1376277 -0.9322119), wk = 0.0037313 k( 226) = ( 0.6208917 0.1367402 -0.9000234), wk = 0.0037313 k( 227) = ( 0.6168620 0.1358528 -0.8678349), wk = 0.0037313 k( 228) = ( 0.6128323 0.1349653 -0.8356464), wk = 0.0037313 k( 229) = ( 0.6088026 0.1340778 -0.8034579), wk = 0.0037313 k( 230) = ( 0.6047728 0.1331903 -0.7712694), wk = 0.0037313 k( 231) = ( 0.6007431 0.1323029 -0.7390809), wk = 0.0037313 k( 232) = ( 0.5967134 0.1314154 -0.7068924), wk = 0.0037313 k( 233) = ( 0.5926837 0.1305279 -0.6747039), wk = 0.0037313 k( 234) = ( 0.5886539 0.1296404 -0.6425154), wk = 0.0037313 k( 235) = ( 0.5846242 0.1287530 -0.6103269), wk = 0.0037313 k( 236) = ( 0.5805945 0.1278655 -0.5781384), wk = 0.0037313 k( 237) = ( 0.5765648 0.1269780 -0.5459499), wk = 0.0037313 k( 238) = ( 0.5725350 0.1260905 -0.5137613), wk = 0.0037313 k( 239) = ( 0.5685053 0.1252031 -0.4815728), wk = 0.0037313 k( 240) = ( 0.5644756 0.1243156 -0.4493843), wk = 0.0037313 k( 241) = ( 0.5604459 0.1234281 -0.4171959), wk = 0.0037313 k( 242) = ( 0.5564161 0.1225406 -0.3850073), wk = 0.0037313 k( 243) = ( 0.5523864 0.1216532 -0.3528188), wk = 0.0037313 k( 244) = ( 0.5483567 0.1207657 -0.3206303), wk = 0.0037313 k( 245) = ( 0.5443270 0.1198782 -0.2884418), wk = 0.0037313 k( 246) = ( 0.5402972 0.1189908 -0.2562533), wk = 0.0037313 k( 247) = ( 0.5362675 0.1181033 -0.2240648), wk = 0.0037313 k( 248) = ( 0.5322378 0.1172158 -0.1918763), wk = 0.0037313 k( 249) = ( 0.5282081 0.1163283 -0.1596878), wk = 0.0037313 k( 250) = ( 0.5241784 0.1154409 -0.1274993), wk = 0.0037313 k( 251) = ( 0.5201486 0.1145534 -0.0953108), wk = 0.0037313 k( 252) = ( 0.5161189 0.1136659 -0.0631223), wk = 0.0037313 k( 253) = ( 0.5120892 0.1127784 -0.0309338), wk = 0.0037313 k( 254) = ( 0.5080594 0.1118910 0.0012547), wk = 0.0037313 k( 255) = ( 0.5040297 0.1110035 0.0334432), wk = 0.0037313 k( 256) = ( 0.5000000 0.1101160 0.0656317), wk = 0.0037313 k( 257) = ( 0.5000000 -1.0801085 -0.6437701), wk = 0.0037313 k( 258) = ( 0.5293071 -1.0700979 -0.6378036), wk = 0.0037313 k( 259) = ( 0.5586142 -1.0600874 -0.6318371), wk = 0.0037313 k( 260) = ( 0.5879213 -1.0500768 -0.6258705), wk = 0.0037313 k( 261) = ( 0.6172283 -1.0400663 -0.6199040), wk = 0.0037313 k( 262) = ( 0.6465354 -1.0300558 -0.6139375), wk = 0.0037313 k( 263) = ( 0.6758425 -1.0200452 -0.6079710), wk = 0.0037313 k( 264) = ( 0.7051496 -1.0100347 -0.6020045), wk = 0.0037313 k( 265) = ( 0.7344567 -1.0000241 -0.5960379), wk = 0.0037313 k( 266) = ( 0.7637638 -0.9900136 -0.5900714), wk = 0.0037313 k( 267) = ( 0.7930709 -0.9800030 -0.5841049), wk = 0.0037313 k( 268) = ( 0.8223780 -0.9699925 -0.5781384), wk = 0.0037313 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 2) = ( 0.0119048 0.0000000 0.0000000), wk = 0.0037313 k( 3) = ( 0.0238095 0.0000000 0.0000000), wk = 0.0037313 k( 4) = ( 0.0357143 0.0000000 0.0000000), wk = 0.0037313 k( 5) = ( 0.0476191 0.0000000 0.0000000), wk = 0.0037313 k( 6) = ( 0.0595238 0.0000000 0.0000000), wk = 0.0037313 k( 7) = ( 0.0714286 0.0000000 0.0000000), wk = 0.0037313 k( 8) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0037313 k( 9) = ( 0.0952381 0.0000000 0.0000000), wk = 0.0037313 k( 10) = ( 0.1071429 0.0000000 0.0000000), wk = 0.0037313 k( 11) = ( 0.1190476 0.0000000 0.0000000), wk = 0.0037313 k( 12) = ( 0.1309524 0.0000000 0.0000000), wk = 0.0037313 k( 13) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0037313 k( 14) = ( 0.1547619 0.0000000 0.0000000), wk = 0.0037313 k( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0037313 k( 16) = ( 0.1785714 0.0000000 0.0000000), wk = 0.0037313 k( 17) = ( 0.1904762 0.0000000 0.0000000), wk = 0.0037313 k( 18) = ( 0.2023810 0.0000000 0.0000000), wk = 0.0037313 k( 19) = ( 0.2142857 0.0000000 0.0000000), wk = 0.0037313 k( 20) = ( 0.2261905 0.0000000 0.0000000), wk = 0.0037313 k( 21) = ( 0.2380952 0.0000000 0.0000000), wk = 0.0037313 k( 22) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0037313 k( 23) = ( 0.2619048 0.0000000 0.0000000), wk = 0.0037313 k( 24) = ( 0.2738095 0.0000000 0.0000000), wk = 0.0037313 k( 25) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0037313 k( 26) = ( 0.2976190 0.0000000 0.0000000), wk = 0.0037313 k( 27) = ( 0.3095238 0.0000000 0.0000000), wk = 0.0037313 k( 28) = ( 0.3214286 0.0000000 0.0000000), wk = 0.0037313 k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0037313 k( 30) = ( 0.3452381 0.0000000 0.0000000), wk = 0.0037313 k( 31) = ( 0.3571429 0.0000000 0.0000000), wk = 0.0037313 k( 32) = ( 0.3690476 0.0000000 0.0000000), wk = 0.0037313 k( 33) = ( 0.3809524 0.0000000 0.0000000), wk = 0.0037313 k( 34) = ( 0.3928571 0.0000000 0.0000000), wk = 0.0037313 k( 35) = ( 0.4047619 0.0000000 0.0000000), wk = 0.0037313 k( 36) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0037313 k( 37) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0037313 k( 38) = ( 0.4404762 0.0000000 0.0000000), wk = 0.0037313 k( 39) = ( 0.4523810 0.0000000 0.0000000), wk = 0.0037313 k( 40) = ( 0.4642857 0.0000000 0.0000000), wk = 0.0037313 k( 41) = ( 0.4761905 0.0000000 0.0000000), wk = 0.0037313 k( 42) = ( 0.4880952 0.0000000 0.0000000), wk = 0.0037313 k( 43) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0037313 k( 44) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0037313 k( 45) = ( 0.5000000 0.0068316 -0.0068316), wk = 0.0037313 k( 46) = ( 0.5000000 0.0136632 -0.0136632), wk = 0.0037313 k( 47) = ( 0.5000000 0.0204949 -0.0204948), wk = 0.0037313 k( 48) = ( 0.5000000 0.0273265 -0.0273265), wk = 0.0037313 k( 49) = ( 0.5000000 0.0341581 -0.0341581), wk = 0.0037313 k( 50) = ( 0.5000000 0.0409897 -0.0409897), wk = 0.0037313 k( 51) = ( 0.5000000 0.0478213 -0.0478213), wk = 0.0037313 k( 52) = ( 0.5000000 0.0546529 -0.0546529), wk = 0.0037313 k( 53) = ( 0.5000000 0.0614846 -0.0614845), wk = 0.0037313 k( 54) = ( 0.5000000 0.0683162 -0.0683162), wk = 0.0037313 k( 55) = ( 0.5000000 0.0751478 -0.0751478), wk = 0.0037313 k( 56) = ( 0.5000000 0.0819794 -0.0819794), wk = 0.0037313 k( 57) = ( 0.5000000 0.0888110 -0.0888110), wk = 0.0037313 k( 58) = ( 0.5000000 0.0956426 -0.0956426), wk = 0.0037313 k( 59) = ( 0.5000000 0.1024742 -0.1024742), wk = 0.0037313 k( 60) = ( 0.5000000 0.1093059 -0.1093059), wk = 0.0037313 k( 61) = ( 0.5000000 0.1161375 -0.1161375), wk = 0.0037313 k( 62) = ( 0.5000000 0.1229691 -0.1229691), wk = 0.0037313 k( 63) = ( 0.5000000 0.1298007 -0.1298007), wk = 0.0037313 k( 64) = ( 0.5000000 0.1366323 -0.1366323), wk = 0.0037313 k( 65) = ( 0.5000000 0.1434640 -0.1434640), wk = 0.0037313 k( 66) = ( 0.5000000 0.1502956 -0.1502956), wk = 0.0037313 k( 67) = ( 0.5000000 0.1571272 -0.1571272), wk = 0.0037313 k( 68) = ( 0.5000000 0.1639588 -0.1639588), wk = 0.0037313 k( 69) = ( 0.5000000 0.1707904 -0.1707904), wk = 0.0037313 k( 70) = ( 0.5000000 0.1776220 -0.1776220), wk = 0.0037313 k( 71) = ( 0.8223780 0.5000000 0.1776220), wk = 0.0037313 k( 72) = ( 0.8153697 0.5000000 0.1846303), wk = 0.0037313 k( 73) = ( 0.8083615 0.5000000 0.1916385), wk = 0.0037313 k( 74) = ( 0.8013533 0.5000000 0.1986467), wk = 0.0037313 k( 75) = ( 0.7943451 0.5000000 0.2056549), wk = 0.0037313 k( 76) = ( 0.7873369 0.5000000 0.2126631), wk = 0.0037313 k( 77) = ( 0.7803287 0.5000000 0.2196713), wk = 0.0037313 k( 78) = ( 0.7733204 0.5000000 0.2266796), wk = 0.0037313 k( 79) = ( 0.7663122 0.5000000 0.2336878), wk = 0.0037313 k( 80) = ( 0.7593040 0.5000000 0.2406960), wk = 0.0037313 k( 81) = ( 0.7522958 0.5000000 0.2477042), wk = 0.0037313 k( 82) = ( 0.7452876 0.5000000 0.2547124), wk = 0.0037313 k( 83) = ( 0.7382794 0.5000000 0.2617206), wk = 0.0037313 k( 84) = ( 0.7312711 0.5000000 0.2687289), wk = 0.0037313 k( 85) = ( 0.7242629 0.5000000 0.2757371), wk = 0.0037313 k( 86) = ( 0.7172547 0.5000000 0.2827453), wk = 0.0037313 k( 87) = ( 0.7102465 0.5000000 0.2897535), wk = 0.0037313 k( 88) = ( 0.7032383 0.5000000 0.2967617), wk = 0.0037313 k( 89) = ( 0.6962301 0.5000000 0.3037699), wk = 0.0037313 k( 90) = ( 0.6892219 0.5000000 0.3107781), wk = 0.0037313 k( 91) = ( 0.6822136 0.5000000 0.3177864), wk = 0.0037313 k( 92) = ( 0.6752054 0.5000000 0.3247946), wk = 0.0037313 k( 93) = ( 0.6681972 0.5000000 0.3318028), wk = 0.0037313 k( 94) = ( 0.6611890 0.5000000 0.3388110), wk = 0.0037313 k( 95) = ( 0.6541808 0.5000000 0.3458192), wk = 0.0037313 k( 96) = ( 0.6471725 0.5000000 0.3528275), wk = 0.0037313 k( 97) = ( 0.6401643 0.5000000 0.3598357), wk = 0.0037313 k( 98) = ( 0.6331561 0.5000000 0.3668439), wk = 0.0037313 k( 99) = ( 0.6261479 0.5000000 0.3738521), wk = 0.0037313 k( 100) = ( 0.6191397 0.5000000 0.3808603), wk = 0.0037313 k( 101) = ( 0.6121315 0.5000000 0.3878685), wk = 0.0037313 k( 102) = ( 0.6051233 0.5000000 0.3948767), wk = 0.0037313 k( 103) = ( 0.5981150 0.5000000 0.4018850), wk = 0.0037313 k( 104) = ( 0.5911068 0.5000000 0.4088932), wk = 0.0037313 k( 105) = ( 0.5840986 0.5000000 0.4159014), wk = 0.0037313 k( 106) = ( 0.5770904 0.5000000 0.4229096), wk = 0.0037313 k( 107) = ( 0.5700822 0.5000000 0.4299178), wk = 0.0037313 k( 108) = ( 0.5630740 0.5000000 0.4369261), wk = 0.0037313 k( 109) = ( 0.5560657 0.5000000 0.4439343), wk = 0.0037313 k( 110) = ( 0.5490575 0.5000000 0.4509425), wk = 0.0037313 k( 111) = ( 0.5420493 0.5000000 0.4579507), wk = 0.0037313 k( 112) = ( 0.5350411 0.5000000 0.4649589), wk = 0.0037313 k( 113) = ( 0.5280329 0.5000000 0.4719671), wk = 0.0037313 k( 114) = ( 0.5210246 0.5000000 0.4789754), wk = 0.0037313 k( 115) = ( 0.5140164 0.5000000 0.4859836), wk = 0.0037313 k( 116) = ( 0.5070082 0.5000000 0.4929918), wk = 0.0037313 k( 117) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 118) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 119) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0037313 k( 120) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0037313 k( 121) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0037313 k( 122) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0037313 k( 123) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0037313 k( 124) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0037313 k( 125) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0037313 k( 126) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037313 k( 127) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0037313 k( 128) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0037313 k( 129) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0037313 k( 130) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0037313 k( 131) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0037313 k( 132) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0037313 k( 133) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0037313 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 136) = ( 0.0069145 0.0000000 -0.0069145), wk = 0.0037313 k( 137) = ( 0.0138290 0.0000000 -0.0138290), wk = 0.0037313 k( 138) = ( 0.0207435 0.0000000 -0.0207435), wk = 0.0037313 k( 139) = ( 0.0276580 0.0000000 -0.0276580), wk = 0.0037313 k( 140) = ( 0.0345726 0.0000000 -0.0345725), wk = 0.0037313 k( 141) = ( 0.0414871 0.0000000 -0.0414871), wk = 0.0037313 k( 142) = ( 0.0484016 0.0000000 -0.0484016), wk = 0.0037313 k( 143) = ( 0.0553161 0.0000000 -0.0553161), wk = 0.0037313 k( 144) = ( 0.0622306 0.0000000 -0.0622306), wk = 0.0037313 k( 145) = ( 0.0691451 0.0000000 -0.0691451), wk = 0.0037313 k( 146) = ( 0.0760596 0.0000000 -0.0760596), wk = 0.0037313 k( 147) = ( 0.0829741 0.0000000 -0.0829741), wk = 0.0037313 k( 148) = ( 0.0898886 0.0000000 -0.0898886), wk = 0.0037313 k( 149) = ( 0.0968032 0.0000000 -0.0968031), wk = 0.0037313 k( 150) = ( 0.1037177 0.0000000 -0.1037177), wk = 0.0037313 k( 151) = ( 0.1106322 0.0000000 -0.1106322), wk = 0.0037313 k( 152) = ( 0.1175467 0.0000000 -0.1175467), wk = 0.0037313 k( 153) = ( 0.1244612 0.0000000 -0.1244612), wk = 0.0037313 k( 154) = ( 0.1313757 0.0000000 -0.1313757), wk = 0.0037313 k( 155) = ( 0.1382902 0.0000000 -0.1382902), wk = 0.0037313 k( 156) = ( 0.1452047 0.0000000 -0.1452047), wk = 0.0037313 k( 157) = ( 0.1521192 0.0000000 -0.1521192), wk = 0.0037313 k( 158) = ( 0.1590337 0.0000000 -0.1590337), wk = 0.0037313 k( 159) = ( 0.1659482 0.0000000 -0.1659482), wk = 0.0037313 k( 160) = ( 0.1728628 0.0000000 -0.1728628), wk = 0.0037313 k( 161) = ( 0.1797773 0.0000000 -0.1797773), wk = 0.0037313 k( 162) = ( 0.1866918 0.0000000 -0.1866918), wk = 0.0037313 k( 163) = ( 0.1936063 0.0000000 -0.1936063), wk = 0.0037313 k( 164) = ( 0.2005208 0.0000000 -0.2005208), wk = 0.0037313 k( 165) = ( 0.2074353 0.0000000 -0.2074353), wk = 0.0037313 k( 166) = ( 0.2143498 0.0000000 -0.2143498), wk = 0.0037313 k( 167) = ( 0.2212643 0.0000000 -0.2212643), wk = 0.0037313 k( 168) = ( 0.2281788 0.0000000 -0.2281788), wk = 0.0037313 k( 169) = ( 0.2350934 0.0000000 -0.2350934), wk = 0.0037313 k( 170) = ( 0.2420079 0.0000000 -0.2420079), wk = 0.0037313 k( 171) = ( 0.2489224 0.0000000 -0.2489224), wk = 0.0037313 k( 172) = ( 0.2558369 0.0000000 -0.2558369), wk = 0.0037313 k( 173) = ( 0.2627514 0.0000000 -0.2627514), wk = 0.0037313 k( 174) = ( 0.2696659 0.0000000 -0.2696659), wk = 0.0037313 k( 175) = ( 0.2765804 0.0000000 -0.2765804), wk = 0.0037313 k( 176) = ( 0.2834949 0.0000000 -0.2834949), wk = 0.0037313 k( 177) = ( 0.2904095 0.0000000 -0.2904094), wk = 0.0037313 k( 178) = ( 0.2973240 0.0000000 -0.2973240), wk = 0.0037313 k( 179) = ( 0.3042385 0.0000000 -0.3042385), wk = 0.0037313 k( 180) = ( 0.3111530 0.0000000 -0.3111530), wk = 0.0037313 k( 181) = ( 0.3180675 0.0000000 -0.3180675), wk = 0.0037313 k( 182) = ( 0.3249820 0.0000000 -0.3249820), wk = 0.0037313 k( 183) = ( 0.3318965 0.0000000 -0.3318965), wk = 0.0037313 k( 184) = ( 0.3388110 0.0000000 -0.3388110), wk = 0.0037313 k( 185) = ( 0.6611890 0.3388110 0.0000000), wk = 0.0037313 k( 186) = ( 0.6541808 0.3458192 0.0000000), wk = 0.0037313 k( 187) = ( 0.6471725 0.3528274 0.0000000), wk = 0.0037313 k( 188) = ( 0.6401643 0.3598357 0.0000000), wk = 0.0037313 k( 189) = ( 0.6331561 0.3668439 0.0000000), wk = 0.0037313 k( 190) = ( 0.6261479 0.3738521 0.0000000), wk = 0.0037313 k( 191) = ( 0.6191397 0.3808603 0.0000000), wk = 0.0037313 k( 192) = ( 0.6121315 0.3878685 0.0000000), wk = 0.0037313 k( 193) = ( 0.6051233 0.3948767 0.0000000), wk = 0.0037313 k( 194) = ( 0.5981150 0.4018850 -0.0000000), wk = 0.0037313 k( 195) = ( 0.5911068 0.4088932 0.0000000), wk = 0.0037313 k( 196) = ( 0.5840986 0.4159014 0.0000000), wk = 0.0037313 k( 197) = ( 0.5770904 0.4229096 0.0000000), wk = 0.0037313 k( 198) = ( 0.5700822 0.4299178 0.0000000), wk = 0.0037313 k( 199) = ( 0.5630740 0.4369261 0.0000000), wk = 0.0037313 k( 200) = ( 0.5560657 0.4439343 -0.0000000), wk = 0.0037313 k( 201) = ( 0.5490575 0.4509425 -0.0000000), wk = 0.0037313 k( 202) = ( 0.5420493 0.4579507 0.0000000), wk = 0.0037313 k( 203) = ( 0.5350411 0.4649589 0.0000000), wk = 0.0037313 k( 204) = ( 0.5280329 0.4719671 0.0000000), wk = 0.0037313 k( 205) = ( 0.5210246 0.4789754 0.0000000), wk = 0.0037313 k( 206) = ( 0.5140164 0.4859836 -0.0000000), wk = 0.0037313 k( 207) = ( 0.5070082 0.4929918 0.0000000), wk = 0.0037313 k( 208) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037313 k( 209) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037313 k( 210) = ( 0.5268648 0.5268648 0.0296037), wk = 0.0037313 k( 211) = ( 0.5537297 0.5537297 0.0592073), wk = 0.0037313 k( 212) = ( 0.5805945 0.5805945 0.0888110), wk = 0.0037313 k( 213) = ( 0.6074593 0.6074593 0.1184147), wk = 0.0037313 k( 214) = ( 0.6343241 0.6343242 0.1480184), wk = 0.0037313 k( 215) = ( 0.6611890 0.6611890 0.1776220), wk = 0.0037313 k( 216) = ( 0.6611890 0.6611890 0.1776220), wk = 0.0037313 k( 217) = ( 0.6571593 0.6571593 0.1856815), wk = 0.0037313 k( 218) = ( 0.6531295 0.6531295 0.1937409), wk = 0.0037313 k( 219) = ( 0.6490998 0.6490998 0.2018004), wk = 0.0037313 k( 220) = ( 0.6450701 0.6450701 0.2098598), wk = 0.0037313 k( 221) = ( 0.6410404 0.6410404 0.2179193), wk = 0.0037313 k( 222) = ( 0.6370106 0.6370106 0.2259787), wk = 0.0037313 k( 223) = ( 0.6329809 0.6329809 0.2340382), wk = 0.0037313 k( 224) = ( 0.6289512 0.6289512 0.2420976), wk = 0.0037313 k( 225) = ( 0.6249215 0.6249215 0.2501571), wk = 0.0037313 k( 226) = ( 0.6208917 0.6208917 0.2582165), wk = 0.0037313 k( 227) = ( 0.6168620 0.6168620 0.2662760), wk = 0.0037313 k( 228) = ( 0.6128323 0.6128323 0.2743354), wk = 0.0037313 k( 229) = ( 0.6088026 0.6088026 0.2823949), wk = 0.0037313 k( 230) = ( 0.6047728 0.6047728 0.2904543), wk = 0.0037313 k( 231) = ( 0.6007431 0.6007431 0.2985138), wk = 0.0037313 k( 232) = ( 0.5967134 0.5967134 0.3065732), wk = 0.0037313 k( 233) = ( 0.5926837 0.5926837 0.3146327), wk = 0.0037313 k( 234) = ( 0.5886539 0.5886539 0.3226921), wk = 0.0037313 k( 235) = ( 0.5846242 0.5846242 0.3307516), wk = 0.0037313 k( 236) = ( 0.5805945 0.5805945 0.3388110), wk = 0.0037313 k( 237) = ( 0.5765648 0.5765648 0.3468705), wk = 0.0037313 k( 238) = ( 0.5725350 0.5725350 0.3549299), wk = 0.0037313 k( 239) = ( 0.5685053 0.5685053 0.3629894), wk = 0.0037313 k( 240) = ( 0.5644756 0.5644756 0.3710488), wk = 0.0037313 k( 241) = ( 0.5604459 0.5604459 0.3791083), wk = 0.0037313 k( 242) = ( 0.5564161 0.5564161 0.3871677), wk = 0.0037313 k( 243) = ( 0.5523864 0.5523864 0.3952272), wk = 0.0037313 k( 244) = ( 0.5483567 0.5483567 0.4032866), wk = 0.0037313 k( 245) = ( 0.5443270 0.5443270 0.4113461), wk = 0.0037313 k( 246) = ( 0.5402972 0.5402972 0.4194055), wk = 0.0037313 k( 247) = ( 0.5362675 0.5362675 0.4274650), wk = 0.0037313 k( 248) = ( 0.5322378 0.5322378 0.4355244), wk = 0.0037313 k( 249) = ( 0.5282081 0.5282081 0.4435839), wk = 0.0037313 k( 250) = ( 0.5241784 0.5241783 0.4516433), wk = 0.0037313 k( 251) = ( 0.5201486 0.5201486 0.4597027), wk = 0.0037313 k( 252) = ( 0.5161189 0.5161189 0.4677622), wk = 0.0037313 k( 253) = ( 0.5120892 0.5120892 0.4758216), wk = 0.0037313 k( 254) = ( 0.5080594 0.5080594 0.4838811), wk = 0.0037313 k( 255) = ( 0.5040297 0.5040297 0.4919405), wk = 0.0037313 k( 256) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 257) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0037313 k( 258) = ( 0.5293071 0.0308010 0.0308010), wk = 0.0037313 k( 259) = ( 0.5586142 0.0616020 0.0616020), wk = 0.0037313 k( 260) = ( 0.5879213 0.0924030 0.0924030), wk = 0.0037313 k( 261) = ( 0.6172283 0.1232040 0.1232040), wk = 0.0037313 k( 262) = ( 0.6465354 0.1540050 0.1540050), wk = 0.0037313 k( 263) = ( 0.6758425 0.1848060 0.1848060), wk = 0.0037313 k( 264) = ( 0.7051496 0.2156070 0.2156070), wk = 0.0037313 k( 265) = ( 0.7344567 0.2464080 0.2464080), wk = 0.0037313 k( 266) = ( 0.7637638 0.2772090 0.2772090), wk = 0.0037313 k( 267) = ( 0.7930709 0.3080100 0.3080100), wk = 0.0037313 k( 268) = ( 0.8223780 0.3388110 0.3388110), wk = 0.0037313 Dense grid: 32279 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 270, 36) NL pseudopotentials 0.16 Mb ( 135, 80) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.01 Mb ( 1011) G-vector shells 0.01 Mb ( 815) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 270, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.09 Mb ( 80, 2, 36) The potential is recalculated from file : ./Bi2Te3.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.8 secs Computing kpt #: 3 total cpu time spent up to now is 4.8 secs Computing kpt #: 4 total cpu time spent up to now is 5.9 secs Computing kpt #: 5 total cpu time spent up to now is 6.9 secs Computing kpt #: 6 total cpu time spent up to now is 7.9 secs Computing kpt #: 7 total cpu time spent up to now is 8.9 secs Computing kpt #: 8 total cpu time spent up to now is 10.0 secs Computing kpt #: 9 total cpu time spent up to now is 11.0 secs Computing kpt #: 10 total cpu time spent up to now is 12.0 secs Computing kpt #: 11 total cpu time spent up to now is 13.1 secs Computing kpt #: 12 total cpu time spent up to now is 14.1 secs Computing kpt #: 13 total cpu time spent up to now is 15.2 secs Computing kpt #: 14 total cpu time spent up to now is 16.2 secs Computing kpt #: 15 total cpu time spent up to now is 17.2 secs Computing kpt #: 16 total cpu time spent up to now is 18.3 secs Computing kpt #: 17 total cpu time spent up to now is 19.3 secs Computing kpt #: 18 total cpu time spent up to now is 20.4 secs Computing kpt #: 19 total cpu time spent up to now is 21.4 secs Computing kpt #: 20 total cpu time spent up to now is 24.2 secs Computing kpt #: 21 total cpu time spent up to now is 26.5 secs Computing kpt #: 22 total cpu time spent up to now is 27.6 secs Computing kpt #: 23 total cpu time spent up to now is 28.6 secs Computing kpt #: 24 total cpu time spent up to now is 29.7 secs Computing kpt #: 25 total cpu time spent up to now is 30.7 secs Computing kpt #: 26 total cpu time spent up to now is 31.9 secs Computing kpt #: 27 total cpu time spent up to now is 33.1 secs Computing kpt #: 28 total cpu time spent up to now is 34.3 secs Computing kpt #: 29 total cpu time spent up to now is 35.4 secs Computing kpt #: 30 total cpu time spent up to now is 36.6 secs Computing kpt #: 31 total cpu time spent up to now is 37.8 secs Computing kpt #: 32 total cpu time spent up to now is 39.0 secs Computing kpt #: 33 total cpu time spent up to now is 40.2 secs Computing kpt #: 34 total cpu time spent up to now is 41.3 secs Computing kpt #: 35 total cpu time spent up to now is 42.5 secs Computing kpt #: 36 total cpu time spent up to now is 43.7 secs Computing kpt #: 37 total cpu time spent up to now is 45.0 secs Computing kpt #: 38 total cpu time spent up to now is 46.2 secs Computing kpt #: 39 total cpu time spent up to now is 47.4 secs Computing kpt #: 40 total cpu time spent up to now is 48.6 secs Computing kpt #: 41 total cpu time spent up to now is 49.8 secs Computing kpt #: 42 total cpu time spent up to now is 51.0 secs Computing kpt #: 43 total cpu time spent up to now is 52.1 secs Computing kpt #: 44 total cpu time spent up to now is 53.3 secs Computing kpt #: 45 total cpu time spent up to now is 54.5 secs Computing kpt #: 46 total cpu time spent up to now is 55.7 secs Computing kpt #: 47 total cpu time spent up to now is 56.9 secs Computing kpt #: 48 total cpu time spent up to now is 58.1 secs Computing kpt #: 49 total cpu time spent up to now is 59.3 secs Computing kpt #: 50 total cpu time spent up to now is 60.5 secs Computing kpt #: 51 total cpu time spent up to now is 61.7 secs Computing kpt #: 52 total cpu time spent up to now is 62.9 secs Computing kpt #: 53 total cpu time spent up to now is 63.9 secs Computing kpt #: 54 total cpu time spent up to now is 65.0 secs Computing kpt #: 55 total cpu time spent up to now is 66.0 secs Computing kpt #: 56 total cpu time spent up to now is 67.0 secs Computing kpt #: 57 total cpu time spent up to now is 68.1 secs Computing kpt #: 58 total cpu time spent up to now is 69.1 secs Computing kpt #: 59 total cpu time spent up to now is 70.1 secs Computing kpt #: 60 total cpu time spent up to now is 71.3 secs Computing kpt #: 61 total cpu time spent up to now is 72.5 secs Computing kpt #: 62 total cpu time spent up to now is 73.7 secs Computing kpt #: 63 total cpu time spent up to now is 74.8 secs Computing kpt #: 64 total cpu time spent up to now is 76.0 secs Computing kpt #: 65 total cpu time spent up to now is 77.2 secs Computing kpt #: 66 total cpu time spent up to now is 78.3 secs Computing kpt #: 67 total cpu time spent up to now is 79.5 secs Computing kpt #: 68 total cpu time spent up to now is 80.7 secs Computing kpt #: 69 total cpu time spent up to now is 81.9 secs Computing kpt #: 70 total cpu time spent up to now is 83.0 secs Computing kpt #: 71 total cpu time spent up to now is 84.3 secs Computing kpt #: 72 total cpu time spent up to now is 85.4 secs Computing kpt #: 73 total cpu time spent up to now is 86.6 secs Computing kpt #: 74 total cpu time spent up to now is 87.8 secs Computing kpt #: 75 total cpu time spent up to now is 88.9 secs Computing kpt #: 76 total cpu time spent up to now is 90.1 secs Computing kpt #: 77 total cpu time spent up to now is 91.2 secs Computing kpt #: 78 total cpu time spent up to now is 92.4 secs Computing kpt #: 79 total cpu time spent up to now is 93.6 secs Computing kpt #: 80 total cpu time spent up to now is 94.7 secs Computing kpt #: 81 total cpu time spent up to now is 95.9 secs Computing kpt #: 82 total cpu time spent up to now is 97.0 secs Computing kpt #: 83 total cpu time spent up to now is 98.1 secs Computing kpt #: 84 total cpu time spent up to now is 99.1 secs Computing kpt #: 85 total cpu time spent up to now is 100.1 secs Computing kpt #: 86 total cpu time spent up to now is 101.1 secs Computing kpt #: 87 total cpu time spent up to now is 102.1 secs Computing kpt #: 88 total cpu time spent up to now is 103.2 secs Computing kpt #: 89 total cpu time spent up to now is 104.2 secs Computing kpt #: 90 total cpu time spent up to now is 105.3 secs Computing kpt #: 91 total cpu time spent up to now is 106.3 secs Computing kpt #: 92 total cpu time spent up to now is 107.3 secs Computing kpt #: 93 total cpu time spent up to now is 108.4 secs Computing kpt #: 94 total cpu time spent up to now is 109.4 secs Computing kpt #: 95 total cpu time spent up to now is 110.5 secs Computing kpt #: 96 total cpu time spent up to now is 111.5 secs Computing kpt #: 97 total cpu time spent up to now is 112.5 secs Computing kpt #: 98 total cpu time spent up to now is 113.6 secs Computing kpt #: 99 total cpu time spent up to now is 114.6 secs Computing kpt #: 100 total cpu time spent up to now is 115.6 secs Computing kpt #: 101 total cpu time spent up to now is 116.7 secs Computing kpt #: 102 total cpu time spent up to now is 117.7 secs Computing kpt #: 103 total cpu time spent up to 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134.4 secs Computing kpt #: 119 total cpu time spent up to now is 135.4 secs Computing kpt #: 120 total cpu time spent up to now is 136.4 secs Computing kpt #: 121 total cpu time spent up to now is 137.4 secs Computing kpt #: 122 total cpu time spent up to now is 138.5 secs Computing kpt #: 123 total cpu time spent up to now is 139.5 secs Computing kpt #: 124 total cpu time spent up to now is 140.5 secs Computing kpt #: 125 total cpu time spent up to now is 141.5 secs Computing kpt #: 126 total cpu time spent up to now is 142.5 secs Computing kpt #: 127 total cpu time spent up to now is 143.6 secs Computing kpt #: 128 total cpu time spent up to now is 144.6 secs Computing kpt #: 129 total cpu time spent up to now is 145.6 secs Computing kpt #: 130 total cpu time spent up to now is 146.7 secs Computing kpt #: 131 total cpu time spent up to now is 147.7 secs Computing kpt #: 132 total cpu time spent up to now is 148.7 secs Computing kpt #: 133 total cpu time spent up to now is 149.7 secs Computing kpt #: 134 total cpu time spent up to now is 150.7 secs Computing kpt #: 135 total cpu time spent up to now is 151.7 secs Computing kpt #: 136 total cpu time spent up to now is 152.7 secs Computing kpt #: 137 total cpu time spent up to now is 153.7 secs Computing kpt #: 138 total cpu time spent up to now is 154.7 secs Computing kpt #: 139 total cpu time spent up to now is 155.7 secs Computing kpt #: 140 total cpu time spent up to now is 156.7 secs Computing kpt #: 141 total cpu time spent up to now is 157.8 secs Computing kpt #: 142 total cpu time spent up to now is 158.8 secs Computing kpt #: 143 total cpu time spent up to now is 159.8 secs Computing kpt #: 144 total cpu time spent up to now is 160.8 secs Computing kpt #: 145 total cpu time spent up to now is 161.9 secs Computing kpt #: 146 total cpu time spent up to now is 162.9 secs Computing kpt #: 147 total cpu time spent up to now is 164.0 secs Computing kpt #: 148 total cpu time spent up to now is 165.1 secs Computing kpt #: 149 total cpu time spent up to now is 166.1 secs Computing kpt #: 150 total cpu time spent up to now is 167.2 secs Computing kpt #: 151 total cpu time spent up to now is 168.2 secs Computing kpt #: 152 total cpu time spent up to now is 169.3 secs Computing kpt #: 153 total cpu time spent up to now is 170.5 secs Computing kpt #: 154 total cpu time spent up to now is 171.7 secs Computing kpt #: 155 total cpu time spent up to now is 172.8 secs Computing kpt #: 156 total cpu time spent up to now is 174.0 secs Computing kpt #: 157 total cpu time spent up to now is 175.2 secs Computing kpt #: 158 total cpu time spent up to now is 176.4 secs Computing kpt #: 159 total cpu time spent up to now is 177.6 secs Computing kpt #: 160 total cpu time spent up to now is 178.8 secs Computing kpt #: 161 total cpu time spent up to now is 180.0 secs Computing kpt #: 162 total cpu time spent up to now is 181.2 secs Computing kpt #: 163 total cpu time spent up to now is 182.4 secs Computing kpt #: 164 total cpu time spent up to now is 183.6 secs Computing kpt #: 165 total cpu time spent up to now is 184.8 secs Computing kpt #: 166 total cpu time spent up to now is 186.0 secs Computing kpt #: 167 total cpu time spent up to now is 187.2 secs Computing kpt #: 168 total cpu time spent up to now is 188.3 secs Computing kpt #: 169 total cpu time spent up to now is 189.5 secs Computing kpt #: 170 total cpu time spent up to now is 190.7 secs Computing kpt #: 171 total cpu time spent up to now is 191.8 secs Computing kpt #: 172 total cpu time spent up to now is 193.0 secs Computing kpt #: 173 total cpu time spent up to now is 194.2 secs Computing kpt #: 174 total cpu time spent up to now is 195.4 secs Computing kpt #: 175 total cpu time spent up to now is 196.5 secs Computing kpt #: 176 total cpu time spent up to now is 197.7 secs Computing kpt #: 177 total cpu time spent up to now is 198.9 secs Computing kpt #: 178 total cpu time spent up to now is 200.0 secs Computing kpt #: 179 total cpu time spent up to now is 201.2 secs Computing kpt #: 180 total cpu time spent up to now is 202.4 secs Computing kpt #: 181 total cpu time spent up to now is 203.5 secs Computing kpt #: 182 total cpu time spent up to now is 204.8 secs Computing kpt #: 183 total cpu time spent up to now is 206.0 secs Computing kpt #: 184 total cpu time spent up to now is 207.1 secs Computing kpt #: 185 total cpu time spent up to now is 208.3 secs Computing kpt #: 186 total cpu time spent up to now is 209.5 secs Computing kpt #: 187 total cpu time spent up to now is 210.6 secs Computing kpt #: 188 total cpu time spent up to now is 211.8 secs Computing kpt #: 189 total cpu time spent up to now is 213.0 secs Computing kpt #: 190 total cpu time spent up to now is 214.2 secs Computing kpt #: 191 total cpu time spent up to now is 215.8 secs Computing kpt #: 192 total cpu time spent up to now is 217.3 secs Computing kpt #: 193 total cpu time spent up to now is 218.7 secs Computing kpt #: 194 total cpu time spent up to now is 219.9 secs Computing kpt #: 195 total cpu time spent up to now is 221.0 secs Computing kpt #: 196 total cpu time spent up to now is 222.2 secs Computing kpt #: 197 total cpu time spent up to now is 223.4 secs Computing kpt #: 198 total cpu time spent up to now is 224.6 secs Computing kpt #: 199 total cpu time spent up to now is 225.8 secs Computing kpt #: 200 total cpu time spent up to now is 226.9 secs Computing kpt #: 201 total cpu time spent up to now is 228.1 secs Computing kpt #: 202 total cpu time spent up to now is 229.3 secs Computing kpt #: 203 total cpu time spent up to now is 230.5 secs Computing kpt #: 204 total cpu time spent up to now is 231.7 secs Computing kpt #: 205 total cpu time spent up to now is 232.8 secs Computing kpt #: 206 total cpu time spent up to now is 234.0 secs Computing kpt #: 207 total cpu time spent up to now is 235.2 secs Computing kpt #: 208 total cpu time spent up to now is 236.4 secs Computing kpt #: 209 total cpu time spent up to now is 237.6 secs Computing kpt #: 210 total cpu time spent up to now is 238.7 secs Computing kpt #: 211 total cpu time spent up to now is 239.9 secs Computing kpt #: 212 total cpu time spent up to now is 241.1 secs Computing kpt #: 213 total cpu time spent up to now is 242.3 secs Computing kpt #: 214 total cpu time spent up to now is 243.5 secs Computing kpt #: 215 total cpu time spent up to now is 244.7 secs Computing kpt #: 216 total cpu time spent up to now is 245.9 secs Computing kpt #: 217 total cpu time spent up to now is 247.1 secs Computing kpt #: 218 total cpu time spent up to now is 248.3 secs Computing kpt #: 219 total cpu time spent up to now is 249.5 secs Computing kpt #: 220 total cpu time spent up to now is 250.7 secs Computing kpt #: 221 total cpu time spent up to now is 251.8 secs Computing kpt #: 222 total cpu time spent up to now is 253.0 secs Computing kpt #: 223 total cpu time spent up to now is 254.2 secs Computing kpt #: 224 total cpu time spent up to now is 255.4 secs Computing kpt #: 225 total cpu time spent up to now is 256.6 secs Computing kpt #: 226 total cpu time spent up to now is 257.8 secs Computing kpt #: 227 total cpu time spent up to now is 258.9 secs Computing kpt #: 228 total cpu time spent up to now is 260.1 secs Computing kpt #: 229 total cpu time spent up to now is 261.3 secs Computing kpt #: 230 total cpu time spent up to now is 262.5 secs Computing kpt #: 231 total cpu time spent up to now is 263.7 secs Computing kpt #: 232 total cpu time spent up to now is 264.8 secs Computing kpt #: 233 total cpu time spent up to now is 265.8 secs Computing kpt #: 234 total cpu time spent up to now is 266.8 secs Computing kpt #: 235 total cpu time spent up to now is 267.9 secs Computing kpt #: 236 total cpu time spent up to now is 268.9 secs Computing kpt #: 237 total cpu time spent up to now is 270.0 secs Computing kpt #: 238 total cpu time spent up to now is 271.0 secs Computing kpt #: 239 total cpu time spent up to now is 272.0 secs Computing kpt #: 240 total cpu time spent up to now is 273.1 secs Computing kpt #: 241 total cpu time spent up to now is 274.1 secs Computing kpt #: 242 total cpu time spent up to now is 275.1 secs Computing kpt #: 243 total cpu time spent up to now is 276.2 secs Computing kpt #: 244 total cpu time spent up to now is 277.2 secs Computing kpt #: 245 total cpu time spent up to now is 278.2 secs Computing kpt #: 246 total cpu time spent up to now is 279.3 secs Computing kpt #: 247 total cpu time spent up to now is 280.3 secs Computing kpt #: 248 total cpu time spent up to now is 281.4 secs Computing kpt #: 249 total cpu time spent up to now is 282.4 secs Computing kpt #: 250 total cpu time spent up to now is 283.4 secs Computing kpt #: 251 total cpu time spent up to now is 284.5 secs Computing kpt #: 252 total cpu time spent up to now is 285.5 secs Computing kpt #: 253 total cpu time spent up to now is 286.6 secs Computing kpt #: 254 total cpu time spent up to now is 287.6 secs Computing kpt #: 255 total cpu time spent up to now is 288.7 secs Computing kpt #: 256 total cpu time spent up to now is 289.7 secs Computing kpt #: 257 total cpu time spent up to now is 290.9 secs Computing kpt #: 258 total cpu time spent up to now is 292.0 secs Computing kpt #: 259 total cpu time spent up to now is 293.2 secs Computing kpt #: 260 total cpu time spent up to now is 294.4 secs Computing kpt #: 261 total cpu time spent up to now is 295.6 secs Computing kpt #: 262 total cpu time spent up to now is 296.8 secs Computing kpt #: 263 total cpu time spent up to now is 298.0 secs Computing kpt #: 264 total cpu time spent up to now is 299.2 secs Computing kpt #: 265 total cpu time spent up to now is 300.4 secs Computing kpt #: 266 total cpu time spent up to now is 301.6 secs Computing kpt #: 267 total cpu time spent up to now is 302.7 secs Computing kpt #: 268 total cpu time spent up to now is 303.9 secs ethr = 3.57E-11, avg # of iterations = 21.0 total cpu time spent up to now is 303.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4073 PWs) bands (ev): -7.3795 -7.3795 -6.6518 -6.6518 -5.1905 -5.1905 -2.7867 -2.7867 -2.4620 -2.4620 2.9394 2.9394 3.1465 3.1465 3.7595 3.7595 3.7664 3.7664 4.1547 4.1547 4.4543 4.4543 5.0774 5.0774 5.1766 5.1766 6.0306 6.0306 6.2165 6.2165 6.4186 6.4186 6.8910 6.8910 7.0708 7.0708 k = 0.0119-0.0257-0.0153 ( 4075 PWs) bands (ev): -7.3784 -7.3782 -6.6509 -6.6506 -5.1897 -5.1896 -2.7884 -2.7882 -2.4627 -2.4626 2.9316 2.9374 3.1281 3.1437 3.7393 3.7544 3.7729 3.7775 4.1388 4.1839 4.4541 4.4544 5.0658 5.0812 5.1142 5.2269 6.0171 6.0221 6.2028 6.2306 6.4279 6.4557 6.8852 6.8919 7.0814 7.0817 k = 0.0238-0.0514-0.0307 ( 4086 PWs) bands (ev): -7.3748 -7.3746 -6.6481 -6.6473 -5.1872 -5.1869 -2.7934 -2.7930 -2.4648 -2.4646 2.9141 2.9255 3.0917 3.1203 3.7059 3.7352 3.7860 3.7944 4.1353 4.2230 4.4523 4.4546 5.0301 5.0492 5.0928 5.2605 5.9800 6.0083 6.1769 6.2603 6.4818 6.5212 6.8738 6.8899 7.1118 7.1137 k = 0.0357-0.0772-0.0460 ( 4091 PWs) bands (ev): -7.3689 -7.3685 -6.6432 -6.6421 -5.1828 -5.1825 -2.8017 -2.8011 -2.4681 -2.4678 2.8874 2.9036 3.0428 3.0796 3.6625 3.7045 3.8019 3.8135 4.1404 4.2650 4.4466 4.4535 4.9525 5.0286 5.0933 5.2802 5.9332 5.9941 6.1553 6.3000 6.5562 6.6038 6.8566 6.8891 7.1591 7.1644 k = 0.0476-0.1029-0.0613 ( 4099 PWs) bands (ev): -7.3605 -7.3600 -6.6363 -6.6348 -5.1768 -5.1763 -2.8132 -2.8124 -2.4729 -2.4725 2.8519 2.8708 2.9871 3.0263 3.6125 3.6647 3.8151 3.8310 4.1501 4.3010 4.4349 4.4471 4.8819 5.0051 5.0963 5.2935 5.8858 5.9706 6.1580 6.3444 6.6275 6.6969 6.8336 6.8990 7.2201 7.2301 k = 0.0595-0.1286-0.0766 ( 4099 PWs) bands (ev): -7.3497 -7.3492 -6.6274 -6.6256 -5.1690 -5.1683 -2.8280 -2.8271 -2.4790 -2.4786 2.8084 2.8260 2.9306 2.9650 3.5585 3.6183 3.8203 3.8430 4.1599 4.3174 4.4169 4.4345 4.8305 4.9799 5.1055 5.3091 5.8418 5.9354 6.1889 6.3922 6.6719 6.7955 6.8051 6.9361 7.2919 7.3067 k = 0.0714-0.1543-0.0920 ( 4103 PWs) bands (ev): -7.3365 -7.3359 -6.6165 -6.6143 -5.1595 -5.1587 -2.8461 -2.8450 -2.4867 -2.4862 2.7577 2.7688 2.8772 2.8991 3.5017 3.5667 3.8138 3.8463 4.1631 4.2897 4.3967 4.4325 4.8020 4.9543 5.1271 5.3333 5.8035 5.8961 6.2390 6.4432 6.6792 6.7709 6.8959 7.0058 7.3715 7.3896 k = 0.0833-0.1800-0.1073 ( 4107 PWs) bands (ev): -7.3210 -7.3202 -6.6036 -6.6011 -5.1482 -5.1474 -2.8675 -2.8662 -2.4959 -2.4953 2.7005 2.7020 2.8268 2.8312 3.4429 3.5111 3.7944 3.8386 4.1498 4.2173 4.3836 4.4484 4.7862 4.9290 5.1659 5.3686 5.7720 5.8594 6.2997 6.4966 6.6614 6.7322 6.9945 7.0935 7.4554 7.4744 k = 0.0952-0.2057-0.1226 ( 4111 PWs) bands (ev): -7.3031 -7.3022 -6.5888 -6.5859 -5.1354 -5.1344 -2.8922 -2.8907 -2.5068 -2.5062 2.6296 2.6379 2.7631 2.7778 3.3822 3.4521 3.7621 3.8182 4.1140 4.1235 4.3841 4.4714 4.7709 4.9041 5.2232 5.4144 5.7485 5.8296 6.3646 6.5491 6.6313 6.6917 7.0889 7.1851 7.5394 7.5559 k = 0.1071-0.2315-0.1380 ( 4117 PWs) bands (ev): -7.2828 -7.2818 -6.5720 -6.5688 -5.1209 -5.1198 -2.9202 -2.9185 -2.5195 -2.5188 2.5546 2.5711 2.6958 2.7290 3.3198 3.3898 3.7182 3.7836 4.0239 4.0600 4.3951 4.4957 4.7510 4.8799 5.2958 5.4677 5.7338 5.8096 6.4258 6.5828 6.5994 6.6667 7.1768 7.2737 7.6181 7.6288 k = 0.1190-0.2572-0.1533 ( 4118 PWs) bands (ev): -7.2602 -7.2591 -6.5534 -6.5498 -5.1048 -5.1036 -2.9514 -2.9496 -2.5339 -2.5333 2.4789 2.5012 2.6299 2.6801 3.2555 3.3241 3.6643 3.7329 3.9287 3.9959 4.4087 4.5170 4.7282 4.8574 5.3780 5.5239 5.7286 5.8025 6.4606 6.5568 6.5889 6.6969 7.2564 7.3554 7.6847 7.6883 k = 0.1310-0.2829-0.1686 ( 4119 PWs) bands (ev): -7.2352 -7.2340 -6.5329 -6.5290 -5.0871 -5.0858 -2.9860 -2.9841 -2.5502 -2.5496 2.4034 2.4294 2.5654 2.6312 3.1893 3.2548 3.6026 3.6650 3.8448 3.9278 4.4182 4.5283 4.7096 4.8384 5.4634 5.5763 5.7341 5.8115 6.4426 6.5041 6.6269 6.7487 7.3256 7.4280 7.7317 7.7333 k = 0.1429-0.3086-0.1839 ( 4124 PWs) bands (ev): -7.2079 -7.2067 -6.5106 -6.5063 -5.0680 -5.0665 -3.0239 -3.0218 -2.5686 -2.5680 2.3287 2.3565 2.5028 2.5826 3.1212 3.1813 3.5356 3.5838 3.7727 3.8587 4.4185 4.5197 4.7056 4.8258 5.5440 5.6185 5.7532 5.8384 6.4005 6.4457 6.6858 6.8006 7.3827 7.4896 7.7595 7.7607 k = 0.1548-0.3343-0.1993 ( 4127 PWs) bands (ev): -7.1783 -7.1770 -6.4865 -6.4819 -5.0473 -5.0458 -3.0650 -3.0629 -2.5889 -2.5885 2.2550 2.2828 2.4424 2.5349 3.0512 3.1033 3.4659 3.4975 3.7079 3.7901 4.4064 4.4892 4.7189 4.8216 5.6097 5.6484 5.7899 5.8778 6.3574 6.3879 6.7458 6.8469 7.4267 7.5388 7.7694 7.7759 k = 0.1667-0.3600-0.2146 ( 4123 PWs) bands (ev): -7.1465 -7.1451 -6.4607 -6.4558 -5.0253 -5.0237 -3.1094 -3.1072 -2.6114 -2.6111 2.1825 2.2085 2.3847 2.4885 2.9797 3.0209 3.3956 3.4127 3.6463 3.7227 4.3815 4.4436 4.7432 4.8262 5.6547 5.6690 5.8410 5.9151 6.3273 6.3380 6.8003 6.8837 7.4581 7.5745 7.7664 7.7861 k = 0.1786-0.3858-0.2299 ( 4123 PWs) bands (ev): -7.1123 -7.1109 -6.4332 -6.4280 -5.0019 -5.0003 -3.1570 -3.1547 -2.6361 -2.6359 2.1109 2.1335 2.3303 2.4438 2.9074 2.9348 3.3267 3.3328 3.5859 3.6565 4.3453 4.3898 4.7723 4.8382 5.6831 5.6839 5.8869 5.9319 6.3096 6.3253 6.8455 6.9078 7.4791 7.5956 7.7607 7.7949 k = 0.1905-0.4115-0.2452 ( 4121 PWs) bands (ev): -7.0760 -7.0745 -6.4041 -6.3987 -4.9773 -4.9755 -3.2077 -3.2054 -2.6629 -2.6629 2.0399 2.0576 2.2796 2.4013 2.8349 2.8468 3.2591 3.2602 3.5260 3.5917 4.3006 4.3314 4.8029 4.8551 5.6900 5.7027 5.9033 5.9202 6.3207 6.3587 6.8790 6.9169 7.4920 7.6018 7.7606 7.8057 k = 0.2024-0.4372-0.2606 ( 4126 PWs) bands (ev): -7.0375 -7.0359 -6.3735 -6.3678 -4.9514 -4.9496 -3.2615 -3.2592 -2.6922 -2.6920 1.9691 1.9806 2.2331 2.3615 2.7586 2.7634 3.1914 3.1969 3.4663 3.5281 4.2499 4.2705 4.8332 4.8746 5.6842 5.7094 5.8876 5.8930 6.3748 6.4185 6.8997 6.9106 7.4981 7.5943 7.7712 7.8215 k = 0.2143-0.4629-0.2759 ( 4127 PWs) bands (ev): -6.9968 -6.9952 -6.3415 -6.3355 -4.9245 -4.9226 -3.3183 -3.3159 -2.7237 -2.7233 1.8980 1.9024 2.1913 2.3249 2.6724 2.6939 3.1290 3.1369 3.4071 3.4658 4.1954 4.2083 4.8621 4.8947 5.6570 5.6938 5.8646 5.8706 6.4568 6.4904 6.8909 6.9095 7.4967 7.5762 7.7937 7.8449 k = 0.2262-0.4886-0.2912 ( 4124 PWs) bands (ev): -6.9540 -6.9523 -6.3081 -6.3019 -4.8964 -4.8945 -3.3779 -3.3756 -2.7575 -2.7569 1.8229 1.8259 2.1542 2.2917 2.5901 2.6273 3.0712 3.0802 3.3486 3.4049 4.1385 4.1456 4.8885 4.9136 5.6062 5.6472 5.8572 5.8636 6.5512 6.5619 6.8618 6.9146 7.4867 7.5503 7.8269 7.8770 k = 0.2381-0.5143-0.3066 ( 4128 PWs) bands (ev): -6.9091 -6.9074 -6.2735 -6.2670 -4.8675 -4.8655 -3.4403 -3.4379 -2.7935 -2.7927 1.7423 1.7526 2.1221 2.2624 2.5131 2.5645 3.0173 3.0269 3.2908 3.3455 4.0805 4.0832 4.9112 4.9292 5.5399 5.5790 5.8646 5.8687 6.6192 6.6453 6.8317 6.9270 7.4681 7.5187 7.8689 7.9173 k = 0.2500-0.5401-0.3219 ( 4134 PWs) bands (ev): -6.8622 -6.8605 -6.2377 -6.2310 -4.8377 -4.8357 -3.5051 -3.5028 -2.8317 -2.8305 1.6608 1.6777 2.0948 2.2371 2.4425 2.5062 2.9667 2.9767 3.2342 3.2876 4.0215 4.0222 4.9282 4.9390 5.4684 5.5024 5.8790 5.8802 6.6473 6.7037 6.8348 6.9625 7.4420 7.4827 7.9173 7.9639 k = 0.2619-0.5658-0.3372 ( 4138 PWs) bands (ev): -6.8134 -6.8116 -6.2009 -6.1940 -4.8072 -4.8051 -3.5723 -3.5700 -2.8720 -2.8705 1.5788 1.6012 2.0724 2.2162 2.3791 2.4528 2.9192 2.9294 3.1788 3.2313 3.9608 3.9642 4.9365 4.9392 5.3998 5.4268 5.8947 5.8960 6.6428 6.6857 6.9119 7.0254 7.4104 7.4437 7.9696 8.0144 k = 0.2738-0.5915-0.3525 ( 4138 PWs) bands (ev): -6.7626 -6.7609 -6.1632 -6.1562 -4.7761 -4.7740 -3.6416 -3.6394 -2.9142 -2.9124 1.4968 1.5234 2.0546 2.1996 2.3231 2.4047 2.8743 2.8849 3.1248 3.1768 3.9015 3.9070 4.9245 4.9312 5.3420 5.3602 5.9104 5.9141 6.6165 6.6405 7.0138 7.1060 7.3752 7.4031 8.0239 8.0667 k = 0.2857-0.6172-0.3679 ( 4134 PWs) bands (ev): -6.7100 -6.7083 -6.1248 -6.1176 -4.7446 -4.7424 -3.7127 -3.7105 -2.9582 -2.9561 1.4153 1.4448 2.0412 2.1867 2.2750 2.3621 2.8319 2.8431 3.0725 3.1242 3.8438 3.8512 4.8899 4.9062 5.3015 5.3102 5.9264 5.9323 6.5786 6.5892 7.1186 7.1930 7.3393 7.3640 8.0784 8.1192 k = 0.2976-0.6429-0.3832 ( 4134 PWs) bands (ev): -6.6557 -6.6540 -6.0859 -6.0786 -4.7128 -4.7106 -3.7854 -3.7833 -3.0040 -3.0015 1.3348 1.3659 2.0318 2.1759 2.2363 2.3250 2.7918 2.8038 3.0221 3.0735 3.7880 3.7969 4.8346 4.8585 5.2802 5.2814 5.9421 5.9501 6.5348 6.5361 7.2116 7.2628 7.3143 7.3457 8.1318 8.1706 k = 0.3095-0.6686-0.3985 ( 4136 PWs) bands (ev): -6.5997 -6.5980 -6.0466 -6.0392 -4.6809 -4.6787 -3.8593 -3.8572 -3.0512 -3.0484 1.2558 1.2876 2.0259 2.1623 2.2111 2.2936 2.7538 2.7671 2.9736 3.0249 3.7342 3.7444 4.7629 4.7913 5.2714 5.2746 5.9571 5.9673 6.4829 6.4886 7.2287 7.2517 7.3638 7.4098 8.1832 8.2200 k = 0.3214-0.6944-0.4139 ( 4142 PWs) bands (ev): -6.5422 -6.5405 -6.0071 -5.9997 -4.6494 -4.6471 -3.9339 -3.9318 -3.0996 -3.0966 1.1790 1.2105 2.0230 2.1418 2.2031 2.2679 2.7179 2.7330 2.9273 2.9784 3.6827 3.6940 4.6808 4.7110 5.2745 5.2797 5.9710 5.9835 6.4307 6.4417 7.1950 7.2122 7.4629 7.5030 8.2320 8.2667 k = 0.3333-0.7201-0.4292 ( 4146 PWs) bands (ev): -6.4833 -6.4817 -5.9678 -5.9602 -4.6185 -4.6161 -4.0087 -4.0065 -3.1491 -3.1458 1.1048 1.1353 2.0224 2.1193 2.2065 2.2480 2.6838 2.7013 2.8834 2.9343 3.6336 3.6459 4.5929 4.6236 5.2855 5.2913 5.9833 5.9982 6.3803 6.3958 7.1550 7.1697 7.5668 7.5994 8.2777 8.3106 k = 0.3452-0.7458-0.4445 ( 4144 PWs) bands (ev): -6.4232 -6.4216 -5.9287 -5.9212 -4.5891 -4.5865 -4.0827 -4.0804 -3.1994 -3.1958 1.0336 1.0627 2.0235 2.0989 2.2164 2.2340 2.6515 2.6722 2.8421 2.8925 3.5869 3.6003 4.5025 4.5329 5.3013 5.3069 5.9934 6.0110 6.3324 6.3520 7.1142 7.1271 7.6702 7.6957 8.3205 8.3516 k = 0.3571-0.7715-0.4598 ( 4145 PWs) bands (ev): -6.3620 -6.3606 -5.8903 -5.8828 -4.5625 -4.5594 -4.1546 -4.1520 -3.2500 -3.2462 0.9659 0.9932 2.0254 2.0817 2.2259 2.2310 2.6210 2.6457 2.8036 2.8534 3.5430 3.5572 4.4116 4.4415 5.3199 5.3252 6.0003 6.0208 6.2885 6.3116 7.0740 7.0854 7.7716 7.7906 8.3604 8.3898 k = 0.3690-0.7972-0.4752 ( 4149 PWs) bands (ev): -6.3001 -6.2988 -5.8527 -5.8453 -4.5411 -4.5375 -4.2215 -4.2183 -3.3007 -3.2968 0.9021 0.9274 2.0277 2.0678 2.2234 2.2492 2.5923 2.6220 2.7681 2.8168 3.5017 3.5168 4.3218 4.3510 5.3405 5.3452 6.0029 6.0260 6.2502 6.2764 7.0349 7.0451 7.8701 7.8833 8.3981 8.4259 k = 0.3810-0.8229-0.4905 ( 4144 PWs) bands (ev): -6.2377 -6.2365 -5.8164 -5.8090 -4.5306 -4.5262 -4.2776 -4.2737 -3.3512 -3.3471 0.8427 0.8658 2.0299 2.0569 2.2257 2.2701 2.5655 2.6012 2.7357 2.7832 3.4634 3.4792 4.2343 4.2627 5.3622 5.3663 5.9995 6.0242 6.2201 6.2480 6.9974 7.0065 7.9648 7.9727 8.4342 8.4606 k = 0.3929-0.8487-0.5058 ( 4134 PWs) bands (ev): -6.1753 -6.1743 -5.7815 -5.7743 -4.5398 -4.5350 -4.3132 -4.3088 -3.4009 -3.3967 0.7879 0.8087 2.0320 2.0489 2.2321 2.2927 2.5409 2.5836 2.7068 2.7524 3.4280 3.4444 4.1501 4.1777 5.3848 5.3884 5.9889 6.0130 6.2005 6.2278 6.9619 6.9699 8.0543 8.0577 8.4697 8.4949 k = 0.4048-0.8744-0.5211 ( 4138 PWs) bands (ev): -6.1135 -6.1127 -5.7485 -5.7415 -4.5739 -4.5694 -4.3224 -4.3183 -3.4493 -3.4451 0.7381 0.7565 2.0340 2.0434 2.2411 2.3155 2.5194 2.5694 2.6813 2.7248 3.3957 3.4125 4.0703 4.0969 5.4079 5.4110 5.9713 5.9924 6.1917 6.2158 6.9287 6.9358 8.1368 8.1372 8.5059 8.5302 k = 0.4167-0.9001-0.5365 ( 4134 PWs) bands (ev): -6.0528 -6.0523 -5.7177 -5.7109 -4.6252 -4.6214 -4.3126 -4.3092 -3.4959 -3.4918 0.6935 0.7096 2.0361 2.0400 2.2516 2.3362 2.5024 2.5588 2.6595 2.7003 3.3666 3.3836 3.9959 4.0213 5.4314 5.4340 5.9480 5.9651 6.1908 6.2107 6.8981 6.9043 8.2083 8.2115 8.5442 8.5676 k = 0.4286-0.9258-0.5518 ( 4128 PWs) bands (ev): -5.9945 -5.9942 -5.6892 -5.6828 -4.6837 -4.6804 -4.2939 -4.2910 -3.5399 -3.5359 0.6545 0.6682 2.0382 2.0384 2.2622 2.3516 2.4924 2.5516 2.6414 2.6793 3.3409 3.3576 3.9280 3.9518 5.4548 5.4571 5.9213 5.9347 6.1947 6.2103 6.8706 6.8759 8.2703 8.2753 8.5855 8.6085 k = 0.4405-0.9515-0.5671 ( 4132 PWs) bands (ev): -5.9397 -5.9396 -5.6635 -5.6576 -4.7427 -4.7398 -4.2721 -4.2696 -3.5805 -3.5768 0.6212 0.6326 2.0383 2.0403 2.2723 2.3582 2.4920 2.5476 2.6272 2.6617 3.3188 3.3346 3.8680 3.8897 5.4778 5.4798 5.8935 5.9037 6.2007 6.2127 6.8464 6.8508 8.3213 8.3270 8.6303 8.6526 k = 0.4524-0.9772-0.5825 ( 4135 PWs) bands (ev): -5.8904 -5.8901 -5.6408 -5.6354 -4.7981 -4.7957 -4.2503 -4.2482 -3.6166 -3.6134 0.5939 0.6030 2.0392 2.0423 2.2814 2.3557 2.5002 2.5458 2.6169 2.6475 3.3004 3.3147 3.8170 3.8360 5.4998 5.5015 5.8664 5.8740 6.2074 6.2163 6.8260 6.8295 8.3612 8.3666 8.6769 8.6981 k = 0.4643-1.0030-0.5978 ( 4146 PWs) bands (ev): -5.8484 -5.8481 -5.6213 -5.6168 -4.8466 -4.8446 -4.2306 -4.2289 -3.6470 -3.6444 0.5727 0.5795 2.0407 2.0440 2.2897 2.3473 2.5126 2.5451 2.6108 2.6365 3.2862 3.2980 3.7765 3.7918 5.5199 5.5212 5.8418 5.8473 6.2137 6.2200 6.8097 6.8123 8.3905 8.3952 8.7222 8.7409 k = 0.4762-1.0287-0.6131 ( 4151 PWs) bands (ev): -5.8162 -5.8158 -5.6059 -5.6025 -4.8848 -4.8833 -4.2147 -4.2135 -3.6702 -3.6683 0.5578 0.5623 2.0424 2.0451 2.2977 2.3366 2.5246 2.5443 2.6090 2.6280 3.2764 3.2849 3.7475 3.7584 5.5366 5.5376 5.8219 5.8255 6.2189 6.2229 6.7979 6.7997 8.4107 8.4140 8.7616 8.7760 k = 0.4881-1.0544-0.6284 ( 4159 PWs) bands (ev): -5.7958 -5.7955 -5.5954 -5.5936 -4.9094 -4.9086 -4.2042 -4.2036 -3.6846 -3.6836 0.5493 0.5515 2.0440 2.0455 2.3061 2.3256 2.5336 2.5426 2.6110 2.6212 3.2713 3.2758 3.7310 3.7366 5.5480 5.5486 5.8089 5.8106 6.2226 6.2246 6.7908 6.7917 8.4227 8.4244 8.7901 8.7980 k = 0.5000-1.0801-0.6438 ( 4164 PWs) bands (ev): -5.7887 -5.7887 -5.5911 -5.5911 -4.9176 -4.9176 -4.2004 -4.2004 -3.6892 -3.6892 0.5472 0.5472 2.0451 2.0451 2.3154 2.3154 2.5393 2.5393 2.6155 2.6155 3.2712 3.2712 3.7273 3.7273 5.5523 5.5523 5.8048 5.8048 6.2245 6.2245 6.7888 6.7888 8.4272 8.4272 8.8030 8.8030 k = 0.5000-1.0801-0.6438 ( 4164 PWs) bands (ev): -5.7887 -5.7887 -5.5911 -5.5911 -4.9176 -4.9176 -4.2004 -4.2004 -3.6892 -3.6892 0.5472 0.5472 2.0451 2.0451 2.3154 2.3154 2.5393 2.5393 2.6155 2.6155 3.2712 3.2712 3.7273 3.7273 5.5523 5.5523 5.8048 5.8048 6.2245 6.2245 6.7888 6.7888 8.4272 8.4272 8.8030 8.8030 k = 0.5000-1.0638-0.6711 ( 4154 PWs) bands (ev): -5.7877 -5.7876 -5.5906 -5.5894 -4.9174 -4.9170 -4.2017 -4.2014 -3.6903 -3.6900 0.5473 0.5490 2.0388 2.0397 2.2915 2.3018 2.4982 2.5578 2.6201 2.6741 3.2636 3.2891 3.7227 3.7334 5.4991 5.5609 5.7558 5.7871 6.2495 6.2792 6.8061 6.8115 8.4229 8.4300 8.7995 8.8066 k = 0.5000-1.0476-0.6983 ( 4152 PWs) bands (ev): -5.7846 -5.7843 -5.5881 -5.5856 -4.9165 -4.9156 -4.2054 -4.2048 -3.6931 -3.6927 0.5492 0.5527 2.0211 2.0228 2.2410 2.2532 2.4815 2.5345 2.6956 2.7469 3.2660 3.3168 3.7190 3.7410 5.4123 5.5257 5.6650 5.7196 6.3377 6.3842 6.8600 6.8697 8.4167 8.4310 8.7961 8.8101 k = 0.5000-1.0313-0.7256 ( 4152 PWs) bands (ev): -5.7794 -5.7790 -5.5834 -5.5797 -4.9148 -4.9134 -4.2115 -4.2105 -3.6978 -3.6971 0.5531 0.5583 1.9933 1.9956 2.1749 2.1879 2.4788 2.5205 2.7793 2.8266 3.2770 3.3524 3.7163 3.7504 5.3064 5.4574 5.5585 5.6291 6.4575 6.5119 6.9416 6.9543 8.4081 8.4300 8.7924 8.8129 k = 0.5000-1.0151-0.7529 ( 4156 PWs) bands (ev): -5.7721 -5.7716 -5.5767 -5.5717 -4.9124 -4.9106 -4.2200 -4.2187 -3.7043 -3.7034 0.5587 0.5657 1.9569 1.9596 2.1016 2.1176 2.4815 2.5144 2.8641 2.9092 3.2945 3.3935 3.7142 3.7620 5.1924 5.3686 5.4481 5.5282 6.5924 6.6505 7.0417 7.0564 8.3965 8.4263 8.7881 8.8142 k = 0.5000-0.9988-0.7802 ( 4162 PWs) bands (ev): -5.7627 -5.7622 -5.5679 -5.5616 -4.9094 -4.9071 -4.2308 -4.2292 -3.7127 -3.7115 0.5662 0.5751 1.9135 1.9168 2.0267 2.0466 2.4867 2.5137 2.9467 2.9917 3.3169 3.4373 3.7131 3.7756 5.0774 5.2690 5.3391 5.4235 6.7349 6.7946 7.1530 7.1691 8.3809 8.4195 8.7825 8.8133 k = 0.5000-0.9825-0.8075 ( 4158 PWs) bands (ev): -5.7513 -5.7506 -5.5570 -5.5495 -4.9059 -4.9031 -4.2438 -4.2420 -3.7227 -3.7213 0.5754 0.5862 1.8646 1.8692 1.9531 1.9772 2.4935 2.5166 3.0233 3.0714 3.3435 3.4805 3.7131 3.7912 4.9662 5.1641 5.2363 5.3193 6.8810 6.9419 7.2697 7.2875 8.3601 8.4093 8.7749 8.8097 k = 0.5000-0.9663-0.8348 ( 4152 PWs) bands (ev): -5.7379 -5.7371 -5.5441 -5.5353 -4.9019 -4.8986 -4.2592 -4.2571 -3.7345 -3.7328 0.5862 0.5991 1.8114 1.8190 1.8821 1.9107 2.5016 2.5221 3.0887 3.1451 3.3755 3.5198 3.7155 3.8080 4.8626 5.0573 5.1439 5.2195 7.0282 7.0904 7.3874 7.4080 8.3333 8.3957 8.7648 8.8033 k = 0.5000-0.9500-0.8620 ( 4162 PWs) bands (ev): -5.7224 -5.7215 -5.5293 -5.5191 -4.8976 -4.8939 -4.2768 -4.2745 -3.7480 -3.7461 0.5986 0.6137 1.7556 1.7679 1.8144 1.8481 2.5109 2.5295 3.1362 3.2088 3.4157 3.5523 3.7218 3.8246 4.7700 4.9520 5.0649 5.1276 7.1746 7.2387 7.5011 7.5276 8.2997 8.3802 8.7520 8.7953 k = 0.5000-0.9337-0.8893 ( 4158 PWs) bands (ev): -5.7051 -5.7041 -5.5124 -5.5010 -4.8932 -4.8890 -4.2966 -4.2941 -3.7630 -3.7609 0.6125 0.6300 1.6988 1.7171 1.7503 1.7898 2.5212 2.5382 3.1613 3.2562 3.4643 3.5775 3.7334 3.8395 4.6915 4.8526 5.0008 5.0472 7.3184 7.3853 7.6048 7.6436 8.2596 8.3660 8.7370 8.7875 k = 0.5000-0.9175-0.9166 ( 4156 PWs) bands (ev): -5.6858 -5.6847 -5.4937 -5.4810 -4.8890 -4.8842 -4.3185 -4.3158 -3.7795 -3.7772 0.6277 0.6478 1.6426 1.6680 1.6900 1.7359 2.5322 2.5476 3.1650 3.2800 3.5152 3.5975 3.7516 3.8515 4.6296 4.7637 4.9529 4.9822 7.4575 7.5280 7.6902 7.7522 8.2148 8.3587 8.7205 8.7825 k = 0.5000-0.9012-0.9439 ( 4150 PWs) bands (ev): -5.6646 -5.6635 -5.4732 -5.4592 -4.8850 -4.8798 -4.3423 -4.3396 -3.7973 -3.7948 0.6442 0.6670 1.5885 1.6214 1.6339 1.6866 2.5433 2.5570 3.1514 3.2755 3.5538 3.6151 3.7785 3.8618 4.5853 4.6899 4.9213 4.9365 7.5884 7.6626 7.7482 7.8468 8.1725 8.3655 8.7039 8.7842 k = 0.5000-0.8850-0.9712 ( 4164 PWs) bands (ev): -5.6418 -5.6406 -5.4510 -5.4357 -4.8817 -4.8760 -4.3678 -4.3652 -3.8163 -3.8136 0.6618 0.6876 1.5375 1.5768 1.5834 1.6420 2.5536 2.5660 3.1250 3.2444 3.5611 3.6296 3.8158 3.8773 4.5585 4.6356 4.9035 4.9152 7.6985 7.7771 7.7829 7.9135 8.1526 8.3888 8.6886 8.7978 k = 0.5000-0.8687-0.9985 ( 4160 PWs) bands (ev): -5.6172 -5.6160 -5.4272 -5.4105 -4.8794 -4.8732 -4.3949 -4.3923 -3.8362 -3.8333 0.6804 0.7093 1.4903 1.5310 1.5426 1.6025 2.5612 2.5744 3.0899 3.1924 3.5381 3.6243 3.8612 3.9074 4.5476 4.6038 4.9008 4.9169 7.7256 7.8314 7.8533 7.9595 8.1835 8.4209 8.6768 8.8299 k = 0.5000-0.8524-1.0258 ( 4158 PWs) bands (ev): -5.5911 -5.5899 -5.4018 -5.3837 -4.8785 -4.8718 -4.4232 -4.4209 -3.8568 -3.8537 0.6998 0.7320 1.4472 1.4874 1.5091 1.5682 2.5634 2.5822 3.0498 3.1256 3.4948 3.5903 3.9115 3.9516 4.5511 4.5948 4.9164 4.9353 7.6871 7.7983 7.9413 8.0209 8.2530 8.4486 8.6722 8.8856 k = 0.5000-0.8362-1.0530 ( 4158 PWs) bands (ev): -5.5636 -5.5624 -5.3751 -5.3556 -4.8795 -4.8724 -4.4524 -4.4504 -3.8776 -3.8745 0.7200 0.7556 1.4087 1.4480 1.4814 1.5396 2.5574 2.5883 3.0084 3.0494 3.4384 3.5348 3.9635 4.0012 4.5685 4.6064 4.9482 4.9675 7.6243 7.7245 8.0145 8.0656 8.3294 8.4643 8.6824 8.9629 k = 0.5000-0.8199-1.0803 ( 4154 PWs) bands (ev): -5.5349 -5.5337 -5.3472 -5.3263 -4.8828 -4.8754 -4.4819 -4.4805 -3.8984 -3.8951 0.7407 0.7799 1.3749 1.4130 1.4599 1.5170 2.5411 2.5906 2.9580 2.9788 3.3741 3.4682 4.0144 4.0505 4.5995 4.6350 4.9929 5.0114 7.5476 7.6361 8.0612 8.0805 8.3869 8.4685 8.7192 9.0522 k = 0.5000-0.8036-1.1076 ( 4150 PWs) bands (ev): -5.5053 -5.5041 -5.3184 -5.2961 -4.8890 -4.8814 -4.5112 -4.5107 -3.9186 -3.9153 0.7619 0.8048 1.3459 1.3827 1.4446 1.5005 2.5125 2.5866 2.8758 2.9415 3.3068 3.3993 4.0626 4.0971 4.6430 4.6772 5.0466 5.0653 7.4619 7.5402 8.0636 8.0791 8.4124 8.4646 8.7869 9.1404 k = 0.5000-0.7874-1.1349 ( 4152 PWs) bands (ev): -5.4750 -5.4740 -5.2891 -5.2652 -4.8987 -4.8909 -4.5402 -4.5395 -3.9379 -3.9345 0.7837 0.8301 1.3218 1.3571 1.4359 1.4902 2.4718 2.5733 2.7897 2.9106 3.2420 3.3353 4.1077 4.1402 4.6971 4.7301 5.1067 5.1275 7.3703 7.4399 8.0240 8.0626 8.4130 8.4540 8.8725 9.2124 k = 0.5000-0.7711-1.1622 ( 4158 PWs) bands (ev): -5.4446 -5.4439 -5.2596 -5.2341 -4.9120 -4.9043 -4.5684 -4.5662 -3.9556 -3.9522 0.8059 0.8558 1.3026 1.3363 1.4336 1.4863 2.4208 2.5470 2.7058 2.8759 3.1874 3.2819 4.1500 4.1804 4.7596 4.7916 5.1715 5.1962 7.2750 7.3370 7.9635 8.0183 8.4007 8.4375 8.9580 9.2571 k = 0.5000-0.7549-1.1895 ( 4158 PWs) bands (ev): -5.4148 -5.4144 -5.2305 -5.2034 -4.9291 -4.9214 -4.5945 -4.5906 -3.9713 -3.9679 0.8289 0.8818 1.2882 1.3201 1.4377 1.4884 2.3628 2.5049 2.6271 2.8289 3.1513 3.2426 4.1900 4.2183 4.8282 4.8594 5.2398 5.2697 7.1776 7.2328 7.8874 7.9517 8.3818 8.4165 9.0293 9.2772 k = 0.5000-0.7386-1.2167 ( 4152 PWs) bands (ev): -5.3867 -5.3867 -5.2027 -5.1738 -4.9494 -4.9416 -4.6176 -4.6117 -3.9845 -3.9811 0.8527 0.9083 1.2785 1.3085 1.4480 1.4962 2.3008 2.4471 2.5544 2.7662 3.1367 3.2185 4.2283 4.2546 4.9011 4.9319 5.3111 5.3466 7.0794 7.1284 7.8001 7.8689 8.3587 8.3920 9.0783 9.2826 k = 0.5000-0.7223-1.2440 ( 4162 PWs) bands (ev): -5.3623 -5.3618 -5.1776 -5.1466 -4.9715 -4.9631 -4.6368 -4.6290 -3.9948 -3.9914 0.8777 0.9353 1.2734 1.3014 1.4638 1.5094 2.2375 2.3792 2.4846 2.6917 3.1398 3.2085 4.2655 4.2899 4.9768 5.0077 5.3844 5.4258 6.9816 7.0245 7.7049 7.7750 8.3326 8.3650 9.1042 9.2790 k = 0.5000-0.7061-1.2713 ( 4156 PWs) bands (ev): -5.3433 -5.3424 -5.1575 -5.1239 -4.9925 -4.9826 -4.6507 -4.6414 -4.0019 -3.9986 0.9041 0.9630 1.2725 1.2985 1.4847 1.5271 2.1753 2.3081 2.4146 2.6108 3.1551 3.2106 4.3018 4.3245 5.0540 5.0854 5.4593 5.5064 6.8854 6.9223 7.6045 7.6738 8.3042 8.3359 9.1114 9.2692 k = 0.5000-0.6898-1.2986 ( 4160 PWs) bands (ev): -5.3327 -5.3315 -5.1464 -5.1105 -5.0060 -4.9944 -4.6581 -4.6480 -4.0056 -4.0023 0.9322 0.9917 1.2755 1.2998 1.5096 1.5485 2.1159 2.2384 2.3437 2.5281 3.1784 3.2222 4.3374 4.3586 5.1316 5.1639 5.5349 5.5875 6.7920 6.8226 7.5010 7.5683 8.2739 8.3050 9.1055 9.2544 k = 0.5000-0.6736-1.3259 ( 4156 PWs) bands (ev): -5.3332 -5.3322 -5.1485 -5.1128 -5.0038 -4.9925 -4.6577 -4.6477 -4.0059 -4.0025 0.9623 1.0215 1.2815 1.3050 1.5372 1.5726 2.0613 2.1733 2.2730 2.4465 3.2072 3.2412 4.3725 4.3924 5.2085 5.2420 5.6106 5.6683 6.7030 6.7267 7.3962 7.4604 8.2419 8.2726 9.0903 9.2357 k = 0.5000-0.6573-1.3532 ( 4158 PWs) bands (ev): -5.3467 -5.3461 -5.1632 -5.1299 -4.9859 -4.9763 -4.6489 -4.6401 -4.0026 -3.9992 0.9946 1.0525 1.2896 1.3142 1.5655 1.5979 2.0135 2.1151 2.2041 2.3684 3.2400 3.2657 4.4070 4.4258 5.2833 5.3184 5.6853 5.7477 6.6201 6.6363 7.2916 7.3520 8.2085 8.2389 9.0687 9.2138 k = 0.8224-0.5863-1.2219 ( 4158 PWs) bands (ev): -5.3467 -5.3461 -5.1632 -5.1299 -4.9859 -4.9763 -4.6489 -4.6401 -4.0026 -3.9992 0.9946 1.0525 1.2896 1.3142 1.5655 1.5979 2.0135 2.1151 2.2041 2.3684 3.2400 3.2657 4.4070 4.4258 5.2833 5.3184 5.6853 5.7477 6.6201 6.6363 7.2916 7.3520 8.2085 8.2389 9.0687 9.2138 k = 0.8154-0.5712-1.1939 ( 4154 PWs) bands (ev): -5.3738 -5.3735 -5.1872 -5.1566 -4.9576 -4.9491 -4.6314 -4.6247 -3.9958 -3.9922 1.0303 1.0854 1.2989 1.3276 1.5920 1.6234 1.9737 2.0653 2.1376 2.2941 3.2767 3.2954 4.4416 4.4596 5.3559 5.3931 5.7598 5.8263 6.5441 6.5517 7.1863 7.2416 8.1729 8.2031 9.0415 9.1885 k = 0.8084-0.5560-1.1659 ( 4156 PWs) bands (ev): -5.4119 -5.4115 -5.2177 -5.1897 -4.9234 -4.9152 -4.6065 -4.6022 -3.9854 -3.9816 1.0686 1.1195 1.3080 1.3445 1.6112 1.6460 1.9464 2.0282 2.0784 2.2282 3.3158 3.3285 4.4753 4.4927 5.4216 5.4614 5.8309 5.8999 6.4770 6.4822 7.0848 7.1337 8.1364 8.1662 9.0106 9.1608 k = 0.8014-0.5409-1.1379 ( 4150 PWs) bands (ev): -5.4580 -5.4575 -5.2539 -5.2285 -4.8851 -4.8770 -4.5759 -4.5740 -3.9715 -3.9675 1.1094 1.1542 1.3160 1.3638 1.6190 1.6613 1.9345 2.0026 2.0334 2.1743 3.3567 3.3643 4.5079 4.5248 5.4765 5.5193 5.8971 5.9657 6.4196 6.4356 6.9899 7.0302 8.0990 8.1285 8.9768 9.1313 k = 0.7943-0.5257-1.1099 ( 4144 PWs) bands (ev): -5.5097 -5.5092 -5.2953 -5.2722 -4.8441 -4.8360 -4.5422 -4.5406 -3.9542 -3.9499 1.1525 1.1888 1.3221 1.3844 1.6144 1.6652 1.9373 1.9771 2.0190 2.1378 3.3989 3.4022 4.5389 4.5557 5.5154 5.5615 5.9585 6.0214 6.3812 6.4095 6.9060 6.9343 8.0610 8.0901 8.9408 9.1001 k = 0.7873-0.5106-1.0820 ( 4148 PWs) bands (ev): -5.5653 -5.5648 -5.3411 -5.3202 -4.8014 -4.7933 -4.5070 -4.5036 -3.9333 -3.9287 1.1971 1.2222 1.3263 1.4047 1.5993 1.6581 1.9362 1.9717 2.0286 2.1256 3.4411 3.4429 4.5679 4.5849 5.5336 5.5826 6.0162 6.0671 6.3609 6.4022 6.8396 6.8513 8.0227 8.0512 8.9032 9.0678 k = 0.7803-0.4955-1.0540 ( 4146 PWs) bands (ev): -5.6236 -5.6231 -5.3906 -5.3716 -4.7577 -4.7495 -4.4705 -4.4654 -3.9086 -3.9036 1.2408 1.2535 1.3294 1.4231 1.5780 1.6451 1.9281 1.9883 2.0552 2.1411 3.4819 3.4869 4.5945 4.6119 5.5298 5.5799 6.0716 6.1060 6.3485 6.4055 6.7870 6.8040 7.9844 8.0120 8.8645 9.0347 k = 0.7733-0.4803-1.0260 ( 4142 PWs) bands (ev): -5.6837 -5.6833 -5.4431 -5.4257 -4.7136 -4.7053 -4.4339 -4.4273 -3.8799 -3.8746 1.2747 1.2836 1.3362 1.4370 1.5557 1.6341 1.9316 2.0070 2.0992 2.1780 3.5233 3.5317 4.6181 4.6359 5.5075 5.5563 6.1203 6.1356 6.3367 6.4087 6.7586 6.8014 7.9463 7.9729 8.8251 9.0010 k = 0.7663-0.4652-0.9980 ( 4144 PWs) bands (ev): -5.7451 -5.7447 -5.4980 -5.4820 -4.6698 -4.6613 -4.3982 -4.3902 -3.8469 -3.8413 1.2937 1.3024 1.3564 1.4455 1.5375 1.6340 1.9494 2.0321 2.1548 2.2281 3.5652 3.5769 4.6378 4.6563 5.4727 5.5181 6.1386 6.1461 6.3414 6.4145 6.7690 6.8322 7.9089 7.9341 8.7854 8.9671 k = 0.7593-0.4500-0.9700 ( 4152 PWs) bands (ev): -5.8074 -5.8069 -5.5547 -5.5398 -4.6266 -4.6180 -4.3640 -4.3550 -3.8093 -3.8035 1.2956 1.3158 1.3744 1.4536 1.5309 1.6511 1.9803 2.0667 2.2173 2.2867 3.6073 3.6222 4.6528 4.6720 5.4316 5.4723 6.1019 6.1304 6.3817 6.4418 6.8101 6.8862 7.8726 7.8959 8.7456 8.9332 k = 0.7523-0.4349-0.9420 ( 4148 PWs) bands (ev): -5.8700 -5.8696 -5.6127 -5.5988 -4.5847 -4.5759 -4.3320 -4.3221 -3.7669 -3.7609 1.2882 1.3282 1.3737 1.4573 1.5518 1.6839 2.0227 2.1109 2.2846 2.3512 3.6493 3.6674 4.6623 4.6820 5.3891 5.4244 6.0398 6.0799 6.4461 6.4941 6.8688 6.9537 7.8379 7.8590 8.7061 8.8995 k = 0.7453-0.4198-0.9140 ( 4144 PWs) bands (ev): -5.9327 -5.9323 -5.6716 -5.6585 -4.5447 -4.5357 -4.3023 -4.2918 -3.7198 -3.7137 1.2765 1.3403 1.3629 1.4534 1.5991 1.7275 2.0747 2.1636 2.3553 2.4204 3.6910 3.7124 4.6651 4.6852 5.3488 5.3788 5.9672 6.0118 6.5206 6.5609 6.9358 7.0282 7.8055 7.8243 8.6671 8.8662 k = 0.7383-0.4046-0.8860 ( 4148 PWs) bands (ev): -5.9954 -5.9949 -5.7310 -5.7187 -4.5071 -4.4979 -4.2748 -4.2638 -3.6680 -3.6619 1.2628 1.3494 1.3541 1.4522 1.6581 1.7782 2.1345 2.2237 2.4289 2.4934 3.7321 3.7569 4.6606 4.6807 5.3129 5.3387 5.8911 5.9366 6.5992 6.6347 7.0052 7.1050 7.7759 7.7932 8.6289 8.8336 k = 0.7313-0.3895-0.8580 ( 4144 PWs) bands (ev): -6.0576 -6.0572 -5.7906 -5.7789 -4.4726 -4.4634 -4.2491 -4.2379 -3.6119 -3.6059 1.2493 1.3361 1.3713 1.4583 1.7225 1.8335 2.2010 2.2901 2.5047 2.5698 3.7723 3.8008 4.6485 4.6680 5.2823 5.3065 5.8147 5.8597 6.6792 6.7114 7.0723 7.1806 7.7499 7.7684 8.5915 8.8016 k = 0.7243-0.3743-0.8300 ( 4146 PWs) bands (ev): -6.1194 -6.1189 -5.8502 -5.8391 -4.4418 -4.4327 -4.2246 -4.2135 -3.5518 -3.5459 1.2382 1.3248 1.3929 1.4720 1.7899 1.8919 2.2728 2.3621 2.5825 2.6491 3.8113 3.8439 4.6292 4.6476 5.2570 5.2831 5.7401 5.7835 6.7588 6.7887 7.1330 7.2508 7.7290 7.7527 8.5550 8.7703 k = 0.7173-0.3592-0.8021 ( 4146 PWs) bands (ev): -6.1804 -6.1799 -5.9095 -5.8989 -4.4155 -4.4067 -4.2007 -4.1898 -3.4881 -3.4824 1.2310 1.3171 1.4197 1.4928 1.8592 1.9522 2.3493 2.4389 2.6619 2.7311 3.8487 3.8859 4.6039 4.6205 5.2368 5.2679 5.6683 5.7099 6.8368 6.8649 7.1831 7.3107 7.7171 7.7486 8.5194 8.7396 k = 0.7102-0.3441-0.7741 ( 4144 PWs) bands (ev): -6.2405 -6.2400 -5.9682 -5.9581 -4.3940 -4.3857 -4.1767 -4.1664 -3.4214 -3.4159 1.2287 1.3141 1.4519 1.5204 1.9296 2.0136 2.4295 2.5200 2.7426 2.8155 3.8841 3.9268 4.5744 4.5887 5.2208 5.2590 5.6005 5.6400 6.9120 6.9390 7.2192 7.3540 7.7194 7.7578 8.4844 8.7092 k = 0.7032-0.3289-0.7461 ( 4140 PWs) bands (ev): -6.2996 -6.2991 -6.0263 -6.0165 -4.3775 -4.3700 -4.1523 -4.1428 -3.3521 -3.3469 1.2321 1.3166 1.4898 1.5544 2.0004 2.0754 2.5127 2.6047 2.8244 2.9020 3.9170 3.9663 4.5425 4.5547 5.2080 5.2539 5.5375 5.5751 6.9834 7.0097 7.2397 7.3769 7.7384 7.7803 8.4497 8.6787 k = 0.6962-0.3138-0.7181 ( 4136 PWs) bands (ev): -6.3576 -6.3571 -6.0834 -6.0741 -4.3659 -4.3592 -4.1277 -4.1191 -3.2806 -3.2758 1.2415 1.3250 1.5335 1.5945 2.0710 2.1369 2.5982 2.6926 2.9070 2.9901 3.9467 4.0043 4.5094 4.5217 5.1964 5.2503 5.4805 5.5167 7.0495 7.0762 7.2460 7.3811 7.7703 7.8138 8.4147 8.6475 k = 0.6892-0.2986-0.6901 ( 4132 PWs) bands (ev): -6.4144 -6.4138 -6.1396 -6.1306 -4.3588 -4.3531 -4.1032 -4.0955 -3.2074 -3.2029 1.2573 1.3398 1.5828 1.6405 2.1409 2.1975 2.6854 2.7832 2.9900 3.0794 3.9725 4.0406 4.4763 4.4930 5.1843 5.2455 5.4306 5.4669 7.1084 7.1374 7.2414 7.3733 7.8061 7.8540 8.3784 8.6145 k = 0.6822-0.2835-0.6621 ( 4132 PWs) bands (ev): -6.4698 -6.4691 -6.1945 -6.1859 -4.3557 -4.3508 -4.0790 -4.0722 -3.1328 -3.1287 1.2799 1.3610 1.6378 1.6922 2.2095 2.2567 2.7735 2.8759 3.0731 3.1692 3.9937 4.0751 4.4454 4.4708 5.1699 5.2364 5.3889 5.4280 7.1568 7.1916 7.2306 7.3611 7.8372 7.8951 8.3396 8.5783 k = 0.6752-0.2684-0.6341 ( 4134 PWs) bands (ev): -6.5237 -6.5230 -6.2481 -6.2399 -4.3561 -4.3519 -4.0557 -4.0497 -3.0573 -3.0536 1.3092 1.3890 1.6983 1.7494 2.2762 2.3141 2.8615 2.9701 3.1555 3.2588 4.0097 4.1074 4.4194 4.4565 5.1523 5.2209 5.3563 5.4022 7.1860 7.2126 7.2456 7.3525 7.8570 7.9311 8.2964 8.5374 k = 0.6682-0.2532-0.6061 ( 4134 PWs) bands (ev): -6.5761 -6.5754 -6.3003 -6.2924 -4.3593 -4.3557 -4.0335 -4.0283 -2.9812 -2.9778 1.3453 1.4237 1.7641 1.8119 2.3403 2.3692 2.9485 3.0653 3.2367 3.3473 4.0205 4.1376 4.4006 4.4515 5.1320 5.1995 5.3325 5.3888 7.1796 7.2118 7.2863 7.3555 7.8609 7.9559 8.2470 8.4897 k = 0.6612-0.2381-0.5781 ( 4134 PWs) bands (ev): -6.6268 -6.6261 -6.3510 -6.3434 -4.3648 -4.3618 -4.0128 -4.0081 -2.9048 -2.9017 1.3884 1.4651 1.8350 1.8794 2.4013 2.4215 3.0333 3.1606 3.3156 3.4333 4.0268 4.1653 4.3911 4.4564 5.1107 5.1754 5.3159 5.3847 7.1581 7.2020 7.3208 7.3699 7.8456 7.9651 8.1894 8.4337 k = 0.6542-0.2229-0.5501 ( 4140 PWs) bands (ev): -6.6759 -6.6752 -6.4001 -6.3928 -4.3723 -4.3698 -3.9936 -3.9895 -2.8283 -2.8256 1.4383 1.5132 1.9108 1.9516 2.4583 2.4711 3.1147 3.2553 3.3907 3.5157 4.0307 4.1910 4.3929 4.4714 5.0910 5.1524 5.3044 5.3867 7.1336 7.1813 7.3471 7.3881 7.8097 7.9557 8.1219 8.3684 k = 0.6472-0.2078-0.5222 ( 4136 PWs) bands (ev): -6.7232 -6.7224 -6.4475 -6.4405 -4.3814 -4.3793 -3.9762 -3.9725 -2.7523 -2.7499 1.4949 1.5678 1.9910 2.0283 2.5095 2.5189 3.1912 3.3484 3.4604 3.5930 4.0344 4.2152 4.4071 4.4962 5.0751 5.1335 5.2962 5.3924 7.1080 7.1546 7.3636 7.4041 7.7549 7.9271 8.0443 8.2942 k = 0.6402-0.1927-0.4942 ( 4132 PWs) bands (ev): -6.7686 -6.7678 -6.4930 -6.4864 -4.3917 -4.3899 -3.9605 -3.9572 -2.6769 -2.6748 1.5581 1.6289 2.0754 2.1089 2.5532 2.5658 3.2615 3.4383 3.5231 3.6642 4.0405 4.2391 4.4338 4.5310 5.0650 5.1204 5.2904 5.4007 7.0815 7.1245 7.3671 7.4158 7.6855 7.8801 7.9580 8.2122 k = 0.6332-0.1775-0.4662 ( 4126 PWs) bands (ev): -6.8122 -6.8114 -6.5368 -6.5305 -4.4029 -4.4014 -3.9464 -3.9435 -2.6024 -2.6007 1.6277 1.6962 2.1634 2.1932 2.5911 2.6099 3.3244 3.5222 3.5791 3.7286 4.0511 4.2637 4.4723 4.5759 5.0620 5.1146 5.2862 5.4110 7.0536 7.0919 7.3520 7.4219 7.6098 7.8162 7.8679 8.1240 k = 0.6261-0.1624-0.4382 ( 4124 PWs) bands (ev): -6.8538 -6.8530 -6.5786 -6.5726 -4.4148 -4.4136 -3.9341 -3.9315 -2.5293 -2.5278 1.7036 1.7695 2.2542 2.2808 2.6243 2.6499 3.3792 3.5900 3.6364 3.7855 4.0671 4.2892 4.5212 4.6315 5.0673 5.1171 5.2836 5.4233 7.0221 7.0571 7.3104 7.4210 7.5379 7.7365 7.7824 8.0313 k = 0.6191-0.1473-0.4102 ( 4120 PWs) bands (ev): -6.8934 -6.8926 -6.6184 -6.6127 -4.4272 -4.4262 -3.9234 -3.9211 -2.4577 -2.4565 1.7853 1.8485 2.3467 2.3711 2.6533 2.6859 3.4261 3.6314 3.7050 3.8341 4.0886 4.3154 4.5786 4.6976 5.0813 5.1288 5.2831 5.4376 6.9808 7.0227 7.2399 7.4078 7.4771 7.6482 7.7073 7.9361 k = 0.6121-0.1321-0.3822 ( 4124 PWs) bands (ev): -6.9309 -6.9302 -6.6562 -6.6509 -4.4399 -4.4390 -3.9142 -3.9121 -2.3881 -2.3870 1.8727 1.9328 2.4387 2.4641 2.6786 2.7192 3.4657 3.6577 3.7744 3.8739 4.1146 4.3421 4.6424 4.7728 5.1042 5.1505 5.2856 5.4544 6.9206 6.9906 7.1508 7.3667 7.4331 7.5595 7.6474 7.8413 k = 0.6051-0.1170-0.3542 ( 4114 PWs) bands (ev): -6.9664 -6.9656 -6.6919 -6.6869 -4.4525 -4.4518 -3.9063 -3.9045 -2.3207 -2.3197 1.9652 2.0222 2.5255 2.5595 2.7008 2.7532 3.4992 3.6768 3.8377 3.9050 4.1439 4.3691 4.7099 4.8533 5.1358 5.1829 5.2930 5.4742 6.8358 6.9590 7.0548 7.3010 7.3963 7.4742 7.6055 7.7515 k = 0.5981-0.1018-0.3262 ( 4104 PWs) bands (ev): -6.9997 -6.9990 -6.7255 -6.7208 -4.4651 -4.4645 -3.8998 -3.8981 -2.2558 -2.2548 2.0625 2.1162 2.5992 2.6559 2.7213 2.7956 3.5277 3.6923 3.8909 3.9297 4.1751 4.3963 4.7775 4.9335 5.1772 5.2261 5.3081 5.4980 6.7274 6.9243 6.9544 7.2355 7.3379 7.4023 7.5764 7.6739 k = 0.5911-0.0867-0.2982 ( 4098 PWs) bands (ev): -7.0309 -7.0302 -6.7569 -6.7525 -4.4774 -4.4770 -3.8944 -3.8929 -2.1937 -2.1928 2.1638 2.2143 2.6503 2.7294 2.7630 2.8567 3.5523 3.7062 3.9259 3.9561 4.2076 4.4237 4.8397 5.0060 5.2316 5.2794 5.3342 5.5264 6.6026 6.8434 6.8861 7.1792 7.2573 7.3415 7.5534 7.6157 k = 0.5841-0.0716-0.2702 ( 4094 PWs) bands (ev): -7.0599 -7.0592 -6.7861 -6.7821 -4.4894 -4.4890 -3.8900 -3.8887 -2.1348 -2.1339 2.2682 2.3159 2.6790 2.7475 2.8573 2.9373 3.5739 3.7201 3.9398 3.9880 4.2409 4.4515 4.8891 5.0657 5.3012 5.3411 5.3747 5.5603 6.4687 6.7274 6.8359 7.1209 7.1819 7.2811 7.5325 7.5785 k = 0.5771-0.0564-0.2423 ( 4092 PWs) bands (ev): -7.0867 -7.0860 -6.8131 -6.8094 -4.5008 -4.5005 -3.8865 -3.8854 -2.0792 -2.0783 2.3741 2.4205 2.6941 2.7600 2.9543 3.0290 3.5930 3.7350 3.9443 4.0151 4.2746 4.4797 4.9193 5.1147 5.3797 5.4084 5.4346 5.5998 6.3314 6.6086 6.7728 7.0383 7.1328 7.2304 7.5132 7.5559 k = 0.5701-0.0413-0.2143 ( 4090 PWs) bands (ev): -7.1112 -7.1106 -6.8378 -6.8344 -4.5115 -4.5113 -3.8838 -3.8828 -2.0274 -2.0265 2.4786 2.5272 2.7021 2.7733 3.0502 3.1244 3.6102 3.7516 3.9440 4.0349 4.3082 4.5085 4.9286 5.1564 5.4531 5.4794 5.5180 5.6437 6.1951 6.4925 6.6965 6.9385 7.0996 7.1981 7.4968 7.5408 k = 0.5631-0.0261-0.1863 ( 4090 PWs) bands (ev): -7.1334 -7.1329 -6.8602 -6.8571 -4.5216 -4.5214 -3.8818 -3.8809 -1.9795 -1.9786 2.5742 2.6347 2.7065 2.7950 3.1439 3.2188 3.6256 3.7705 3.9407 4.0475 4.3414 4.5376 4.9200 5.1917 5.5196 5.5519 5.6155 5.6886 6.0646 6.3851 6.6107 6.8310 7.0760 7.1817 7.4838 7.5296 k = 0.5561-0.0110-0.1583 ( 4086 PWs) bands (ev): -7.1534 -7.1529 -6.8803 -6.8776 -4.5308 -4.5306 -3.8802 -3.8795 -1.9359 -1.9350 2.6455 2.7048 2.7460 2.8404 3.2347 3.3088 3.6397 3.7916 3.9361 4.0537 4.3735 4.5666 4.8974 5.2199 5.5815 5.6186 5.7165 5.7265 5.9492 6.2936 6.5216 6.7210 7.0612 7.1748 7.4748 7.5209 k = 0.5491 0.0041-0.1303 ( 4094 PWs) bands (ev): -7.1710 -7.1706 -6.8980 -6.8957 -4.5391 -4.5390 -3.8791 -3.8785 -1.8968 -1.8959 2.6820 2.7059 2.8519 2.9190 3.3221 3.3911 3.6530 3.8136 3.9329 4.0541 4.4041 4.5936 4.8648 5.2410 5.6338 5.6636 5.7373 5.8141 5.8791 6.2270 6.4359 6.6126 7.0537 7.1721 7.4710 7.5148 k = 0.5420 0.0193-0.1023 ( 4088 PWs) bands (ev): -7.1864 -7.1860 -6.9134 -6.9114 -4.5464 -4.5463 -3.8784 -3.8778 -1.8623 -1.8615 2.6962 2.7050 2.9559 3.0167 3.4057 3.4629 3.6663 3.8313 3.9367 4.0491 4.4320 4.6143 4.8283 5.2545 5.6265 5.6686 5.7570 5.8621 5.9159 6.1908 6.3632 6.5105 7.0517 7.1696 7.4734 7.5117 k = 0.5350 0.0344-0.0743 ( 4092 PWs) bands (ev): -7.1993 -7.1990 -6.9265 -6.9248 -4.5527 -4.5527 -3.8779 -3.8774 -1.8328 -1.8321 2.7012 2.7035 3.0551 3.1177 3.4852 3.5232 3.6804 3.8368 3.9542 4.0391 4.4556 4.6184 4.8009 5.2575 5.5514 5.6719 5.7980 5.8784 5.9905 6.1747 6.3192 6.4223 7.0527 7.1644 7.4831 7.5126 k = 0.5280 0.0496-0.0463 ( 4088 PWs) bands (ev): -7.2100 -7.2097 -6.9371 -6.9357 -4.5579 -4.5579 -3.8775 -3.8772 -1.8084 -1.8078 2.7020 2.7024 3.1464 3.2120 3.5596 3.5737 3.6965 3.8290 3.9822 4.0249 4.4723 4.5936 4.8002 5.2424 5.4916 5.6536 5.8359 5.8909 6.0368 6.1577 6.3176 6.3626 7.0551 7.1546 7.4991 7.5184 k = 0.5210 0.0647-0.0183 ( 4088 PWs) bands (ev): -7.2182 -7.2180 -6.9453 -6.9443 -4.5620 -4.5620 -3.8773 -3.8771 -1.7892 -1.7887 2.7007 2.7020 3.2267 3.2904 3.6131 3.6332 3.7155 3.8128 4.0037 4.0134 4.4798 4.5481 4.8268 5.2009 5.4662 5.6262 5.8633 5.8935 6.0483 6.1336 6.3418 6.3500 7.0580 7.1397 7.5189 7.5287 k = 0.5140 0.0798 0.0097 ( 4088 PWs) bands (ev): -7.2241 -7.2240 -6.9512 -6.9505 -4.5650 -4.5650 -3.8772 -3.8771 -1.7754 -1.7751 2.6998 2.7010 3.2925 3.3446 3.6531 3.6943 3.7374 3.7918 3.9906 4.0248 4.4777 4.5028 4.8717 5.1383 5.4723 5.5959 5.8758 5.8864 6.0483 6.1046 6.3669 6.3750 7.0625 7.1211 7.5381 7.5414 k = 0.5070 0.0950 0.0376 ( 4092 PWs) bands (ev): -7.2277 -7.2276 -6.9546 -6.9543 -4.5668 -4.5668 -3.8771 -3.8771 -1.7670 -1.7669 2.6994 2.7001 3.3405 3.3700 3.6908 3.7324 3.7594 3.7714 3.9855 4.0186 4.4701 4.4737 4.9293 5.0671 5.4970 5.5637 5.8760 5.8774 6.0532 6.0808 6.3909 6.3962 7.0704 7.1012 7.5519 7.5524 k = 0.5000 0.1101 0.0656 ( 4092 PWs) bands (ev): -7.2288 -7.2288 -6.9557 -6.9557 -4.5674 -4.5674 -3.8771 -3.8771 -1.7642 -1.7642 2.6995 2.6995 3.3674 3.3674 3.7232 3.7232 3.7688 3.7688 3.9987 3.9987 4.4651 4.4651 4.9958 4.9958 5.5297 5.5297 5.8738 5.8738 6.0643 6.0643 6.4022 6.4022 7.0835 7.0835 7.5569 7.5569 k = 0.5000 0.1101 0.0656 ( 4092 PWs) bands (ev): -7.2288 -7.2288 -6.9557 -6.9557 -4.5674 -4.5674 -3.8771 -3.8771 -1.7642 -1.7642 2.6995 2.6995 3.3674 3.3674 3.7232 3.7232 3.7688 3.7688 3.9987 3.9987 4.4651 4.4651 4.9958 4.9958 5.5297 5.5297 5.8738 5.8738 6.0643 6.0643 6.4022 6.4022 7.0835 7.0835 7.5569 7.5569 k = 0.4688 0.1032 0.0615 ( 4083 PWs) bands (ev): -7.2315 -7.2315 -6.9517 -6.9517 -4.5780 -4.5780 -3.8645 -3.8645 -1.7681 -1.7681 2.7012 2.7012 3.3658 3.3658 3.7230 3.7230 3.7688 3.7688 4.0008 4.0008 4.4650 4.4650 4.9947 4.9947 5.5303 5.5303 5.8750 5.8750 6.0574 6.0574 6.4106 6.4106 7.0787 7.0787 7.5504 7.5507 k = 0.4375 0.0964 0.0574 ( 4083 PWs) bands (ev): -7.2391 -7.2391 -6.9405 -6.9405 -4.6078 -4.6078 -3.8290 -3.8290 -1.7798 -1.7798 2.7064 2.7064 3.3611 3.3611 3.7228 3.7228 3.7687 3.7687 4.0069 4.0069 4.4647 4.4647 4.9918 4.9918 5.5317 5.5317 5.8787 5.8788 6.0393 6.0393 6.4334 6.4334 7.0646 7.0646 7.5319 7.5325 k = 0.4062 0.0895 0.0533 ( 4092 PWs) bands (ev): -7.2504 -7.2504 -6.9232 -6.9232 -4.6516 -4.6516 -3.7755 -3.7755 -1.7992 -1.7992 2.7149 2.7149 3.3533 3.3533 3.7226 3.7226 3.7686 3.7686 4.0166 4.0166 4.4642 4.4642 4.9874 4.9874 5.5326 5.5326 5.8849 5.8849 6.0158 6.0158 6.4656 6.4656 7.0421 7.0421 7.5033 7.5041 k = 0.3750 0.0826 0.0492 ( 4098 PWs) bands (ev): -7.2641 -7.2641 -6.9013 -6.9013 -4.7042 -4.7042 -3.7091 -3.7091 -1.8261 -1.8261 2.7265 2.7265 3.3427 3.3427 3.7229 3.7229 3.7684 3.7684 4.0291 4.0291 4.4635 4.4635 4.9821 4.9821 5.5309 5.5309 5.8933 5.8933 5.9927 5.9927 6.5026 6.5026 7.0126 7.0126 7.4669 7.4679 k = 0.3438 0.0757 0.0451 ( 4080 PWs) bands (ev): -7.2788 -7.2788 -6.8763 -6.8763 -4.7616 -4.7616 -3.6340 -3.6340 -1.8601 -1.8601 2.7409 2.7409 3.3294 3.3294 3.7239 3.7239 3.7682 3.7683 4.0435 4.0435 4.4626 4.4627 4.9769 4.9769 5.5242 5.5242 5.9037 5.9038 5.9749 5.9749 6.5408 6.5408 6.9778 6.9778 7.4252 7.4262 k = 0.3125 0.0688 0.0410 ( 4080 PWs) bands (ev): -7.2939 -7.2939 -6.8492 -6.8492 -4.8207 -4.8207 -3.5530 -3.5530 -1.9009 -1.9009 2.7578 2.7578 3.3139 3.3139 3.7257 3.7257 3.7680 3.7681 4.0591 4.0591 4.4617 4.4618 4.9726 4.9726 5.5104 5.5104 5.9160 5.9161 5.9659 5.9659 6.5772 6.5772 6.9400 6.9400 7.3803 7.3813 k = 0.2812 0.0619 0.0369 ( 4080 PWs) bands (ev): -7.3086 -7.3086 -6.8210 -6.8210 -4.8794 -4.8794 -3.4680 -3.4680 -1.9479 -1.9479 2.7769 2.7769 3.2964 3.2964 3.7285 3.7285 3.7678 3.7678 4.0751 4.0751 4.4606 4.4607 4.9700 4.9700 5.4885 5.4885 5.9297 5.9298 5.9675 5.9675 6.6085 6.6085 6.9022 6.9022 7.3341 7.3351 k = 0.2500 0.0551 0.0328 ( 4098 PWs) bands (ev): -7.3225 -7.3225 -6.7927 -6.7927 -4.9362 -4.9362 -3.3804 -3.3804 -2.0008 -2.0008 2.7977 2.7977 3.2774 3.2774 3.7321 3.7321 3.7676 3.7676 4.0907 4.0907 4.4596 4.4597 4.9699 4.9699 5.4589 5.4589 5.9444 5.9445 5.9795 5.9795 6.6302 6.6302 6.8690 6.8690 7.2881 7.2891 k = 0.2188 0.0482 0.0287 ( 4104 PWs) bands (ev): -7.3353 -7.3353 -6.7649 -6.7649 -4.9898 -4.9898 -3.2914 -3.2914 -2.0588 -2.0588 2.8198 2.8198 3.2572 3.2572 3.7363 3.7363 3.7673 3.7674 4.1052 4.1052 4.4585 4.4586 4.9730 4.9730 5.4233 5.4233 5.9597 5.9599 6.0006 6.0006 6.6357 6.6357 6.8472 6.8472 7.2438 7.2447 k = 0.1875 0.0413 0.0246 ( 4110 PWs) bands (ev): -7.3467 -7.3467 -6.7386 -6.7386 -5.0389 -5.0389 -3.2019 -3.2019 -2.1213 -2.1213 2.8425 2.8425 3.2365 3.2365 3.7409 3.7409 3.7671 3.7671 4.1183 4.1183 4.4575 4.4576 4.9800 4.9800 5.3837 5.3837 5.9750 5.9752 6.0289 6.0289 6.6209 6.6209 6.8413 6.8413 7.2024 7.2032 k = 0.1562 0.0344 0.0205 ( 4104 PWs) bands (ev): -7.3565 -7.3565 -6.7144 -6.7144 -5.0827 -5.0827 -3.1131 -3.1131 -2.1873 -2.1873 2.8652 2.8652 3.2156 3.2156 3.7456 3.7456 3.7669 3.7669 4.1296 4.1296 4.4566 4.4567 4.9910 4.9910 5.3419 5.3419 5.9897 5.9899 6.0624 6.0624 6.5893 6.5893 6.8478 6.8478 7.1649 7.1657 k = 0.1250 0.0275 0.0164 ( 4101 PWs) bands (ev): -7.3647 -7.3647 -6.6932 -6.6932 -5.1201 -5.1201 -3.0261 -3.0261 -2.2556 -2.2556 2.8871 2.8871 3.1953 3.1953 3.7500 3.7500 3.7667 3.7667 4.1388 4.1388 4.4558 4.4558 5.0063 5.0063 5.2996 5.2996 6.0031 6.0033 6.0995 6.0995 6.5487 6.5487 6.8598 6.8598 7.1326 7.1332 k = 0.0938 0.0206 0.0123 ( 4095 PWs) bands (ev): -7.3711 -7.3711 -6.6757 -6.6757 -5.1502 -5.1502 -2.9432 -2.9432 -2.3241 -2.3241 2.9072 2.9072 3.1766 3.1766 3.7539 3.7539 3.7666 3.7666 4.1458 4.1458 4.4551 4.4552 5.0253 5.0253 5.2584 5.2584 6.0145 6.0146 6.1379 6.1379 6.5053 6.5053 6.8722 6.8722 7.1062 7.1067 k = 0.0625 0.0138 0.0082 ( 4092 PWs) bands (ev): -7.3758 -7.3758 -6.6626 -6.6626 -5.1724 -5.1724 -2.8682 -2.8682 -2.3887 -2.3887 2.9239 2.9239 3.1610 3.1610 3.7569 3.7569 3.7665 3.7665 4.1508 4.1508 4.4546 4.4547 5.0468 5.0468 5.2205 5.2205 6.0232 6.0233 6.1748 6.1748 6.4641 6.4641 6.8823 6.8823 7.0867 7.0870 k = 0.0312 0.0069 0.0041 ( 4079 PWs) bands (ev): -7.3786 -7.3786 -6.6545 -6.6545 -5.1860 -5.1860 -2.8102 -2.8102 -2.4405 -2.4405 2.9353 2.9353 3.1503 3.1503 3.7588 3.7588 3.7664 3.7664 4.1537 4.1537 4.4544 4.4544 5.0674 5.0674 5.1899 5.1899 6.0287 6.0288 6.2044 6.2044 6.4317 6.4317 6.8888 6.8888 7.0748 7.0749 k = 0.0000 0.0000 0.0000 ( 4073 PWs) bands (ev): -7.3795 -7.3795 -6.6518 -6.6518 -5.1905 -5.1905 -2.7867 -2.7867 -2.4620 -2.4620 2.9394 2.9394 3.1465 3.1465 3.7595 3.7595 3.7664 3.7664 4.1547 4.1547 4.4543 4.4543 5.0774 5.0774 5.1766 5.1766 6.0306 6.0306 6.2165 6.2165 6.4186 6.4186 6.8910 6.8910 7.0708 7.0708 k = 0.0000 0.0000 0.0000 ( 4073 PWs) bands (ev): -7.3795 -7.3795 -6.6518 -6.6518 -5.1905 -5.1905 -2.7867 -2.7867 -2.4620 -2.4620 2.9394 2.9394 3.1465 3.1465 3.7595 3.7595 3.7664 3.7664 4.1547 4.1547 4.4543 4.4543 5.0774 5.0774 5.1766 5.1766 6.0306 6.0306 6.2165 6.2165 6.4186 6.4186 6.8910 6.8910 7.0708 7.0708 k = 0.0069-0.0149-0.0276 ( 4077 PWs) bands (ev): -7.3784 -7.3782 -6.6509 -6.6505 -5.1898 -5.1897 -2.7880 -2.7878 -2.4631 -2.4630 2.9315 2.9374 3.1278 3.1436 3.7385 3.7572 3.7684 3.7799 4.1388 4.1841 4.4540 4.4544 5.0659 5.0817 5.1133 5.2270 6.0176 6.0216 6.2031 6.2303 6.4278 6.4559 6.8852 6.8919 7.0814 7.0818 k = 0.0138-0.0299-0.0552 ( 4085 PWs) bands (ev): -7.3748 -7.3746 -6.6479 -6.6471 -5.1874 -5.1872 -2.7918 -2.7914 -2.4663 -2.4661 2.9140 2.9256 3.0911 3.1199 3.7023 3.7478 3.7686 3.8017 4.1360 4.2230 4.4521 4.4547 5.0298 5.0499 5.0916 5.2609 5.9841 6.0061 6.1773 6.2571 6.4818 6.5223 6.8736 6.8900 7.1118 7.1148 k = 0.0207-0.0448-0.0828 ( 4088 PWs) bands (ev): -7.3689 -7.3685 -6.6427 -6.6416 -5.1834 -5.1830 -2.7982 -2.7976 -2.4716 -2.4713 2.8872 2.9036 3.0418 3.0792 3.6556 3.7258 3.7727 3.8242 4.1421 4.2642 4.4466 4.4537 4.9513 5.0296 5.0927 5.2823 5.9454 5.9935 6.1501 6.2881 6.5578 6.6061 6.8560 6.8897 7.1590 7.1677 k = 0.0277-0.0597-0.1105 ( 4090 PWs) bands (ev): -7.3605 -7.3600 -6.6354 -6.6339 -5.1778 -5.1773 -2.8070 -2.8062 -2.4790 -2.4786 2.8516 2.8708 2.9862 3.0263 3.6024 3.6950 3.7740 3.8416 4.1516 4.2986 4.4360 4.4474 4.8801 5.0057 5.0986 5.2993 5.9110 5.9832 6.1320 6.3153 6.6342 6.6989 6.8321 6.9021 7.2201 7.2370 k = 0.0346-0.0747-0.1381 ( 4092 PWs) bands (ev): -7.3497 -7.3492 -6.6260 -6.6241 -5.1706 -5.1700 -2.8184 -2.8174 -2.4885 -2.4880 2.8081 2.8260 2.9300 2.9657 3.5456 3.6586 3.7666 3.8495 4.1583 4.3132 4.4169 4.4362 4.8300 4.9814 5.1143 5.3202 5.8842 5.9728 6.1271 6.3367 6.6830 6.7972 6.8020 6.9469 7.2916 7.3185 k = 0.0415-0.0896-0.1657 ( 4102 PWs) bands (ev): -7.3366 -7.3359 -6.6144 -6.6122 -5.1619 -5.1611 -2.8324 -2.8312 -2.5003 -2.4997 2.7579 2.7697 2.8768 2.9005 3.4864 3.6178 3.7470 3.8455 4.1551 4.2943 4.3827 4.4284 4.8117 4.9647 5.1429 5.3501 5.8659 5.9625 6.1332 6.3527 6.6908 6.7656 6.9008 7.0280 7.3705 7.4077 k = 0.0484-0.1046-0.1933 ( 4104 PWs) bands (ev): -7.3211 -7.3203 -6.6008 -6.5982 -5.1516 -5.1507 -2.8490 -2.8476 -2.5142 -2.5137 2.7022 2.7048 2.8264 2.8331 3.4249 3.5729 3.7137 3.8282 4.1363 4.2412 4.3426 4.4168 4.8249 4.9648 5.1842 5.3905 5.8556 5.9548 6.1461 6.3636 6.6737 6.7232 7.0049 7.1246 7.4538 7.5009 k = 0.0553-0.1195-0.2209 ( 4110 PWs) bands (ev): -7.3032 -7.3023 -6.5851 -6.5822 -5.1398 -5.1388 -2.8682 -2.8666 -2.5306 -2.5300 2.6350 2.6426 2.7654 2.7774 3.3606 3.5233 3.6674 3.7970 4.0991 4.1672 4.3046 4.3927 4.8621 4.9864 5.2360 5.4410 5.8526 5.9515 6.1622 6.3692 6.6458 6.6755 7.1027 7.2184 7.5391 7.5960 k = 0.0622-0.1344-0.2485 ( 4114 PWs) bands (ev): -7.2829 -7.2819 -6.5673 -6.5641 -5.1265 -5.1254 -2.8901 -2.8883 -2.5492 -2.5487 2.5637 2.5795 2.6987 2.7290 3.2931 3.4676 3.6102 3.7514 4.0444 4.0867 4.2694 4.3575 4.9153 5.0271 5.2946 5.5001 5.8561 5.9535 6.1791 6.3676 6.6134 6.6258 7.1867 7.2965 7.6245 7.6927 k = 0.0691-0.1494-0.2762 ( 4114 PWs) bands (ev): -7.2603 -7.2592 -6.5476 -6.5440 -5.1119 -5.1107 -2.9146 -2.9126 -2.5703 -2.5699 2.4924 2.5143 2.6342 2.6813 3.2217 3.4036 3.5453 3.6919 3.9757 4.0084 4.2357 4.3165 4.9790 5.0812 5.3562 5.5660 5.8650 5.9610 6.1944 6.3567 6.5631 6.5957 7.2485 7.3486 7.7086 7.7923 k = 0.0761-0.1643-0.3038 ( 4128 PWs) bands (ev): -7.2354 -7.2342 -6.5258 -6.5219 -5.0960 -5.0946 -2.9419 -2.9397 -2.5939 -2.5935 2.4222 2.4476 2.5729 2.6344 3.1461 3.3296 3.4755 3.6208 3.8974 3.9362 4.2019 4.2746 5.0488 5.1429 5.4175 5.6369 5.8784 5.9739 6.2035 6.3381 6.5053 6.5817 7.2808 7.3690 7.7905 7.8957 k = 0.0830-0.1792-0.3314 ( 4132 PWs) bands (ev): -7.2081 -7.2069 -6.5021 -6.4978 -5.0787 -5.0773 -2.9718 -2.9694 -2.6200 -2.6197 2.3537 2.3800 2.5153 2.5891 3.0663 3.2454 3.4025 3.5417 3.8149 3.8693 4.1673 4.2345 5.1217 5.2079 5.4755 5.7109 5.8948 5.9910 6.1950 6.3246 6.4489 6.5793 7.2804 7.3580 7.8695 8.0005 k = 0.0899-0.1942-0.3590 ( 4130 PWs) bands (ev): -7.1786 -7.1773 -6.4764 -6.4718 -5.0603 -5.0588 -3.0045 -3.0019 -2.6487 -2.6484 2.2872 2.3122 2.4619 2.5457 2.9826 3.1523 3.3261 3.4583 3.7323 3.8064 4.1313 4.1966 5.1953 5.2728 5.5279 5.7855 5.9118 6.0098 6.1601 6.3302 6.4001 6.5852 7.2498 7.3203 7.9445 8.1030 k = 0.0968-0.2091-0.3866 ( 4132 PWs) bands (ev): -7.1468 -7.1454 -6.4489 -6.4440 -5.0408 -5.0391 -3.0398 -3.0370 -2.6801 -2.6796 2.2228 2.2445 2.4129 2.5048 2.8958 3.0530 3.2461 3.3730 3.6524 3.7465 4.0941 4.1604 5.2671 5.3348 5.5733 5.8549 5.9266 6.0261 6.1096 6.3510 6.3696 6.5958 7.1952 7.2630 8.0140 8.1988 k = 0.1037-0.2241-0.4142 ( 4128 PWs) bands (ev): -7.1128 -7.1113 -6.4196 -6.4143 -5.0203 -5.0185 -3.0777 -3.0748 -2.7141 -2.7134 2.1606 2.1772 2.3685 2.4664 2.8066 2.9498 3.1632 3.2869 3.5769 3.6888 4.0558 4.1249 5.3347 5.3911 5.6108 5.8917 5.9482 6.0380 6.0639 6.3647 6.3839 6.6076 7.1237 7.1938 8.0766 8.2847 k = 0.1106-0.2390-0.4419 ( 4130 PWs) bands (ev): -7.0766 -7.0750 -6.3884 -6.3828 -4.9988 -4.9969 -3.1183 -3.1151 -2.7507 -2.7497 2.1003 2.1104 2.3288 2.4308 2.7159 2.8449 3.0789 3.2007 3.5063 3.6330 4.0164 4.0891 5.3945 5.4381 5.6401 5.8692 5.9617 6.0372 6.0779 6.3940 6.4198 6.6171 7.0415 7.1218 8.1324 8.3588 k = 0.1175-0.2539-0.4695 ( 4134 PWs) bands (ev): -7.0381 -7.0365 -6.3556 -6.3497 -4.9766 -4.9746 -3.1614 -3.1580 -2.7898 -2.7885 2.0414 2.0444 2.2935 2.3975 2.6250 2.7405 2.9950 3.1154 3.4402 3.5788 3.9758 4.0526 5.4400 5.4697 5.6622 5.8228 5.9385 6.0480 6.1386 6.4462 6.4580 6.6208 6.9531 7.0580 8.1821 8.4214 k = 0.1245-0.2689-0.4971 ( 4134 PWs) bands (ev): -6.9976 -6.9959 -6.3211 -6.3149 -4.9536 -4.9516 -3.2069 -3.2034 -2.8314 -2.8297 1.9778 1.9847 2.2624 2.3652 2.5350 2.6386 2.9134 3.0326 3.3778 3.5259 3.9340 4.0148 5.4589 5.4770 5.6813 5.7813 5.9192 6.0608 6.2097 6.4778 6.5190 6.6237 6.8629 7.0149 8.2268 8.4740 k = 0.1314-0.2838-0.5247 ( 4128 PWs) bands (ev): -6.9549 -6.9532 -6.2850 -6.2784 -4.9302 -4.9280 -3.2547 -3.2510 -2.8754 -2.8734 1.9122 1.9279 2.2346 2.3305 2.4480 2.5430 2.8354 2.9539 3.3181 3.4743 3.8907 3.9757 5.4378 5.4533 5.7029 5.7659 5.9162 6.0702 6.2796 6.4610 6.5969 6.6481 6.7769 6.9999 8.2679 8.5191 k = 0.1383-0.2987-0.5523 ( 4126 PWs) bands (ev): -6.9102 -6.9084 -6.2473 -6.2405 -4.9063 -4.9041 -3.3048 -3.3008 -2.9217 -2.9192 1.8467 1.8714 2.2077 2.2853 2.3682 2.4609 2.7623 2.8808 3.2605 3.4240 3.8459 3.9352 5.3829 5.3984 5.7280 5.7772 5.9286 6.0732 6.3317 6.4100 6.6716 6.6962 6.7162 7.0111 8.3065 8.5592 k = 0.1452-0.3137-0.5799 ( 4126 PWs) bands (ev): -6.8634 -6.8615 -6.2083 -6.2012 -4.8823 -4.8799 -3.3569 -3.3527 -2.9700 -2.9671 1.7813 1.8146 2.1749 2.2205 2.3010 2.4031 2.6953 2.8146 3.2046 3.3751 3.7997 3.8931 5.3077 5.3237 5.7551 5.8000 5.9515 6.0663 6.2936 6.4023 6.6599 6.7513 6.7858 7.0417 8.3436 8.5964 k = 0.1521-0.3286-0.6075 ( 4136 PWs) bands (ev): -6.8146 -6.8128 -6.1678 -6.1604 -4.8582 -4.8557 -3.4109 -3.4065 -3.0204 -3.0170 1.7160 1.7571 2.1216 2.1423 2.2545 2.3700 2.6352 2.7561 3.1500 3.3276 3.7519 3.8497 5.2214 5.2388 5.7818 5.8228 5.9786 6.0465 6.2020 6.3997 6.6768 6.8208 6.8763 7.0859 8.3799 8.6320 k = 0.1590-0.3435-0.6352 ( 4124 PWs) bands (ev): -6.7640 -6.7621 -6.1261 -6.1184 -4.8342 -4.8316 -3.4666 -3.4620 -3.0724 -3.0686 1.6511 1.6989 2.0440 2.0610 2.2319 2.3515 2.5826 2.7055 3.0969 3.2820 3.7028 3.8051 5.1295 5.1486 5.8045 5.8399 5.9874 6.0252 6.1103 6.3810 6.7349 6.8932 6.9702 7.1402 8.4160 8.6672 k = 0.1659-0.3585-0.6628 ( 4140 PWs) bands (ev): -6.7114 -6.7095 -6.0833 -6.0753 -4.8107 -4.8080 -3.5238 -3.5191 -3.1260 -3.1218 1.5869 1.6400 1.9567 1.9782 2.2237 2.3406 2.5380 2.6627 3.0458 3.2387 3.6523 3.7594 5.0349 5.0557 5.8102 5.8481 5.9479 5.9856 6.0845 6.3661 6.8115 6.9679 7.0653 7.2024 8.4523 8.7026 k = 0.1729-0.3734-0.6904 ( 4142 PWs) bands (ev): -6.6571 -6.6551 -6.0393 -6.0311 -4.7878 -4.7849 -3.5824 -3.5774 -3.1808 -3.1762 1.5238 1.5808 1.8677 1.8949 2.2235 2.3335 2.5011 2.6270 2.9972 3.1983 3.6007 3.7129 4.9396 4.9615 5.7709 5.8263 5.9006 5.9531 6.1138 6.3604 6.8960 7.0445 7.1607 7.2712 8.4891 8.7387 k = 0.1798-0.3884-0.7180 ( 4144 PWs) bands (ev): -6.6010 -6.5990 -5.9945 -5.9859 -4.7657 -4.7626 -3.6420 -3.6368 -3.2366 -3.2316 1.4623 1.5220 1.7796 1.8125 2.2285 2.3280 2.4713 2.5976 2.9522 3.1614 3.5483 3.6660 4.8447 4.8674 5.6946 5.7355 5.9064 5.9534 6.1491 6.3621 6.9845 7.1225 7.2557 7.3457 8.5263 8.7758 k = 0.1867-0.4033-0.7456 ( 4146 PWs) bands (ev): -6.5433 -6.5413 -5.9487 -5.9399 -4.7449 -4.7416 -3.7026 -3.6971 -3.2931 -3.2877 1.4028 1.4642 1.6936 1.7318 2.2374 2.3225 2.4474 2.5730 2.9125 3.1289 3.4954 3.6190 4.7511 4.7740 5.6027 5.6303 5.9240 5.9625 6.1844 6.3687 7.0751 7.2020 7.3497 7.4251 8.5640 8.8139 k = 0.1936-0.4182-0.7732 ( 4148 PWs) bands (ev): -6.4839 -6.4819 -5.9024 -5.8932 -4.7255 -4.7220 -3.7637 -3.7579 -3.3499 -3.3441 1.3460 1.4081 1.6103 1.6533 2.2490 2.3155 2.4275 2.5523 2.8799 3.1016 3.4422 3.5724 4.6596 4.6822 5.5048 5.5242 5.9420 5.9734 6.2186 6.3784 7.1671 7.2828 7.4423 7.5088 8.6020 8.8531 k = 0.2005-0.4332-0.8009 ( 4158 PWs) bands (ev): -6.4231 -6.4211 -5.8554 -5.8459 -4.7080 -4.7042 -3.8252 -3.8192 -3.4067 -3.4006 1.2922 1.3544 1.5303 1.5773 2.2616 2.3063 2.4087 2.5347 2.8563 3.0802 3.3893 3.5265 4.5707 4.5928 5.4049 5.4195 5.9588 5.9840 6.2511 6.3901 7.2597 7.3648 7.5331 7.5959 8.6402 8.8932 k = 0.2074-0.4481-0.8285 ( 4158 PWs) bands (ev): -6.3610 -6.3589 -5.8080 -5.7982 -4.6928 -4.6886 -3.8868 -3.8805 -3.4631 -3.4568 1.2419 1.3039 1.4540 1.5044 2.2702 2.2978 2.3879 2.5204 2.8431 3.0652 3.3373 3.4820 4.4854 4.5063 5.3052 5.3174 5.9739 5.9935 6.2819 6.4030 7.3527 7.4479 7.6222 7.6851 8.6780 8.9340 k = 0.2143-0.4630-0.8561 ( 4148 PWs) bands (ev): -6.2975 -6.2955 -5.7604 -5.7502 -4.6803 -4.6756 -3.9482 -3.9415 -3.5186 -3.5121 1.1955 1.2571 1.3818 1.4349 2.2614 2.3010 2.3627 2.5103 2.8404 3.0568 3.2871 3.4394 4.4042 4.4236 5.2075 5.2184 5.9869 6.0015 6.3109 6.4166 7.4457 7.5320 7.7099 7.7752 8.7151 8.9751 k = 0.2213-0.4780-0.8837 ( 4150 PWs) bands (ev): -6.2329 -6.2309 -5.7127 -5.7021 -4.6709 -4.6658 -4.0091 -4.0020 -3.5729 -3.5663 1.1533 1.2144 1.3141 1.3692 2.2390 2.3038 2.3382 2.5046 2.8468 3.0544 3.2399 3.3993 4.3281 4.3456 5.1129 5.1230 5.9977 6.0079 6.3381 6.4305 7.5384 7.6168 7.7961 7.8648 8.7509 9.0161 k = 0.2282-0.4929-0.9113 ( 4144 PWs) bands (ev): -6.1673 -6.1653 -5.6651 -5.6540 -4.6652 -4.6595 -4.0692 -4.0617 -3.6254 -3.6187 1.1155 1.1763 1.2513 1.3078 2.2102 2.2770 2.3368 2.5018 2.8599 3.0560 3.1978 3.3625 4.2580 4.2733 5.0225 5.0317 6.0061 6.0127 6.3636 6.4443 7.6304 7.7020 7.8804 7.9527 8.7847 9.0561 k = 0.2351-0.5079-0.9389 ( 4144 PWs) bands (ev): -6.1008 -6.0988 -5.6179 -5.6062 -4.6637 -4.6573 -4.1280 -4.1202 -3.6757 -3.6690 1.0819 1.1430 1.1941 1.2510 2.1766 2.2338 2.3440 2.4998 2.8764 3.0578 3.1652 3.3296 4.1950 4.2080 4.9371 4.9454 6.0115 6.0162 6.3872 6.4578 7.7212 7.7871 7.9622 8.0374 8.8160 9.0944 k = 0.2420-0.5228-0.9666 ( 4146 PWs) bands (ev): -6.0337 -6.0317 -5.5711 -5.5587 -4.6669 -4.6599 -4.1853 -4.1772 -3.7231 -3.7165 1.0521 1.1140 1.1438 1.1994 2.1393 2.1855 2.3487 2.4962 2.8923 3.0534 3.1486 3.3015 4.1405 4.1512 4.8577 4.8647 6.0134 6.0192 6.4091 6.4707 7.8104 7.8716 8.0405 8.1172 8.8440 9.1298 k = 0.2489-0.5377-0.9942 ( 4144 PWs) bands (ev): -5.9661 -5.9641 -5.5251 -5.5120 -4.6752 -4.6675 -4.2406 -4.2323 -3.7674 -3.7609 1.0251 1.0862 1.1050 1.1538 2.0989 2.1346 2.3489 2.4889 2.9025 3.0417 3.1492 3.2795 4.0957 4.1046 4.7852 4.7909 6.0124 6.0209 6.4291 6.4829 7.8973 7.9546 8.1139 8.1902 8.8686 9.1612 k = 0.2558-0.5527-1.0218 ( 4152 PWs) bands (ev): -5.8983 -5.8964 -5.4800 -5.4660 -4.6890 -4.6806 -4.2936 -4.2854 -3.8079 -3.8017 0.9991 1.0556 1.0831 1.1154 2.0563 2.0823 2.3435 2.4761 2.9018 3.0301 3.1583 3.2655 4.0620 4.0700 4.7207 4.7250 6.0092 6.0208 6.4473 6.4941 7.9810 8.0348 8.1806 8.2533 8.8901 9.1877 k = 0.2628-0.5676-1.0494 ( 4160 PWs) bands (ev): -5.8306 -5.8288 -5.4362 -5.4212 -4.7083 -4.6993 -4.3441 -4.3361 -3.8445 -3.8386 0.9726 1.0286 1.0711 1.0864 2.0121 2.0294 2.3322 2.4570 2.8889 3.0206 3.1680 3.2614 4.0407 4.0492 4.6653 4.6686 6.0041 6.0187 6.4636 6.5043 8.0600 8.1104 8.2383 8.3034 8.9092 9.2091 k = 0.2697-0.5825-1.0770 ( 4164 PWs) bands (ev): -5.7634 -5.7616 -5.3939 -5.3777 -4.7327 -4.7234 -4.3917 -4.3845 -3.8769 -3.8713 0.9467 1.0059 1.0643 1.0707 1.9670 1.9765 2.3151 2.4315 2.8666 3.0075 3.1756 3.2662 4.0329 4.0433 4.6199 4.6236 5.9972 6.0147 6.4780 6.5132 8.1325 8.1786 8.2846 8.3368 8.9268 9.2266 k = 0.2766-0.5975-1.1046 ( 4166 PWs) bands (ev): -5.6970 -5.6953 -5.3534 -5.3358 -4.7618 -4.7523 -4.4365 -4.4304 -3.9051 -3.8999 0.9237 0.9857 1.0609 1.0699 1.9211 1.9243 2.2929 2.4001 2.8382 2.9861 3.1820 3.2750 4.0389 4.0530 4.5860 4.5916 5.9886 6.0090 6.4905 6.5207 8.1955 8.2345 8.3177 8.3510 8.9434 9.2424 k = 0.2835-0.6124-1.1322 ( 4166 PWs) bands (ev): -5.6321 -5.6305 -5.3151 -5.2959 -4.7947 -4.7852 -4.4783 -4.4738 -3.9291 -3.9244 0.9051 0.9688 1.0656 1.0771 1.8719 1.8765 2.2661 2.3638 2.8051 2.9555 3.1870 3.2827 4.0587 4.0779 4.5650 4.5737 5.9785 6.0016 6.5009 6.5268 8.2444 8.2700 8.3348 8.3497 8.9592 9.2572 k = 0.2904-0.6273-1.1599 ( 4162 PWs) bands (ev): -5.5694 -5.5680 -5.2795 -5.2583 -4.8301 -4.8209 -4.5170 -4.5143 -3.9494 -3.9450 0.8919 0.9564 1.0782 1.0903 1.8217 1.8315 2.2356 2.3238 2.7682 2.9171 3.1890 3.2856 4.0916 4.1171 4.5581 4.5711 5.9669 5.9927 6.5094 6.5313 8.2678 8.2785 8.3192 8.3563 8.9757 9.2595 k = 0.2973-0.6423-1.1875 ( 4162 PWs) bands (ev): -5.5100 -5.5087 -5.2468 -5.2234 -4.8669 -4.8579 -4.5527 -4.5513 -3.9661 -3.9620 0.8844 0.9492 1.0977 1.1091 1.7731 1.7877 2.2023 2.2811 2.7278 2.8728 3.1864 3.2818 4.1365 4.1692 4.5658 4.5843 5.9540 5.9825 6.5159 6.5343 8.2455 8.2574 8.3023 8.3546 8.9967 9.2453 k = 0.3042-0.6572-1.2151 ( 4164 PWs) bands (ev): -5.4552 -5.4541 -5.2174 -5.1916 -4.9036 -4.8949 -4.5859 -4.5829 -3.9796 -3.9758 0.8831 0.9478 1.1230 1.1328 1.7266 1.7457 2.1669 2.2368 2.6847 2.8243 3.1785 3.2706 4.1924 4.2323 4.5882 4.6131 5.9401 5.9711 6.5203 6.5356 8.1896 8.2090 8.2801 8.3327 9.0259 9.2389 k = 0.3112-0.6722-1.2427 ( 4160 PWs) bands (ev): -5.4072 -5.4062 -5.1917 -5.1633 -4.9386 -4.9301 -4.6146 -4.6091 -3.9902 -3.9867 0.8879 0.9524 1.1534 1.1608 1.6830 1.7060 2.1302 2.1915 2.6394 2.7730 3.1652 3.2524 4.2581 4.3046 4.6247 4.6567 5.9252 5.9590 6.5227 6.5353 8.1131 8.1462 8.2340 8.2898 9.0637 9.2497 k = 0.3181-0.6871-1.2703 ( 4160 PWs) bands (ev): -5.3688 -5.3678 -5.1700 -5.1388 -4.9700 -4.9610 -4.6371 -4.6293 -3.9981 -3.9947 0.8992 0.9632 1.1874 1.1920 1.6433 1.6697 2.0929 2.1459 2.5929 2.7199 3.1472 3.2280 4.3322 4.3845 4.6744 4.7137 5.9097 5.9462 6.5230 6.5333 8.0224 8.0707 8.1649 8.2290 9.1076 9.2765 k = 0.3250-0.7020-1.2979 ( 4162 PWs) bands (ev): -5.3430 -5.3419 -5.1535 -5.1195 -4.9947 -4.9844 -4.6521 -4.6426 -4.0034 -4.0000 0.9168 0.9801 1.2224 1.2253 1.6092 1.6384 2.0557 2.1005 2.5458 2.6661 3.1253 3.1988 4.4137 4.4704 4.7363 4.7824 5.8938 5.9331 6.5211 6.5296 7.9205 7.9844 8.0778 8.1544 9.1536 9.3151 k = 0.3319-0.7170-1.3256 ( 4168 PWs) bands (ev): -5.3319 -5.3307 -5.1457 -5.1095 -5.0069 -4.9952 -4.6586 -4.6485 -4.0059 -4.0026 0.9408 1.0030 1.2534 1.2598 1.5835 1.6145 2.0193 2.0559 2.4988 2.6121 3.1008 3.1659 4.5012 4.5607 4.8091 4.8613 5.8777 5.9202 6.5171 6.5241 7.8094 7.8883 7.9785 8.0695 9.1976 9.3610 k = 0.3388-0.7319-1.3532 ( 4146 PWs) bands (ev): -5.3348 -5.3338 -5.1501 -5.1148 -5.0015 -4.9904 -4.6568 -4.6470 -4.0057 -4.0023 0.9712 1.0319 1.2768 1.2899 1.5705 1.6021 1.9844 2.0125 2.4527 2.5587 3.0746 3.1308 4.5936 4.6541 4.8916 4.9490 5.8620 5.9079 6.5110 6.5168 7.6913 7.7824 7.8725 7.9769 9.2356 9.4101 k = 0.6612-0.6218-1.2875 ( 4146 PWs) bands (ev): -5.3348 -5.3338 -5.1501 -5.1148 -5.0015 -4.9904 -4.6568 -4.6470 -4.0057 -4.0023 0.9712 1.0319 1.2768 1.2899 1.5705 1.6021 1.9844 2.0125 2.4527 2.5587 3.0746 3.1308 4.5936 4.6541 4.8916 4.9490 5.8620 5.9079 6.5110 6.5168 7.6913 7.7824 7.8725 7.9769 9.2356 9.4101 k = 0.6542-0.5900-1.2875 ( 4148 PWs) bands (ev): -5.3494 -5.3488 -5.1657 -5.1329 -4.9826 -4.9732 -4.6473 -4.6388 -4.0024 -3.9989 1.0082 1.0667 1.2879 1.3102 1.5749 1.6058 1.9517 1.9702 2.4077 2.5057 3.0477 3.0938 4.6910 4.7504 4.9839 5.0453 5.8468 5.8966 6.5022 6.5072 7.5663 7.6648 7.7628 7.8770 9.2643 9.4604 k = 0.6472-0.5581-1.2875 ( 4148 PWs) bands (ev): -5.3721 -5.3720 -5.1881 -5.1576 -4.9587 -4.9502 -4.6322 -4.6256 -3.9956 -3.9920 1.0512 1.1062 1.2845 1.3179 1.5968 1.6278 1.9230 1.9308 2.3652 2.4543 3.0213 3.0564 4.7905 4.8465 5.0836 5.1480 5.8333 5.8874 6.4904 6.4956 7.4382 7.5381 7.6531 7.7726 9.2795 9.5084 k = 0.6402-0.5263-1.2875 ( 4148 PWs) bands (ev): -5.4001 -5.3998 -5.2141 -5.1857 -4.9341 -4.9258 -4.6134 -4.6089 -3.9851 -3.9814 1.0998 1.1479 1.2699 1.3173 1.6295 1.6638 1.8931 1.9038 2.3265 2.4055 2.9965 3.0195 4.8904 4.9402 5.1899 5.2560 5.8223 5.8816 6.4742 6.4824 7.3093 7.4046 7.5441 7.6648 9.2783 9.5522 k = 0.6332-0.4945-1.2875 ( 4140 PWs) bands (ev): -5.4309 -5.4303 -5.2422 -5.2158 -4.9108 -4.9025 -4.5932 -4.5908 -3.9706 -3.9668 1.1521 1.1864 1.2489 1.3194 1.6619 1.7041 1.8649 1.8956 2.2926 2.3606 2.9740 2.9838 4.9880 5.0288 5.3014 5.3681 5.8155 5.8807 6.4520 6.4677 7.1824 7.2672 7.4361 7.5546 9.2587 9.5895 k = 0.6261-0.4627-1.2875 ( 4148 PWs) bands (ev): -5.4629 -5.4621 -5.2713 -5.2467 -4.8895 -4.8812 -4.5734 -4.5727 -3.9520 -3.9482 1.1930 1.2179 1.2297 1.3412 1.6827 1.7317 1.8545 1.9073 2.2640 2.3236 2.9480 2.9566 5.0798 5.1087 5.4173 5.4834 5.8150 5.8868 6.4222 6.4511 7.0610 7.1291 7.3295 7.4430 9.2200 9.6178 k = 0.6191-0.4309-1.2875 ( 4154 PWs) bands (ev): -5.4950 -5.4942 -5.3007 -5.2778 -4.8705 -4.8622 -4.5559 -4.5551 -3.9294 -3.9256 1.1942 1.1989 1.2813 1.3885 1.6880 1.7300 1.8711 1.9397 2.2370 2.3046 2.9159 2.9420 5.1608 5.1758 5.5365 5.6003 5.8238 5.9017 6.3820 6.4330 6.9464 6.9963 7.2254 7.3310 9.1634 9.6188 k = 0.6121-0.3990-1.2875 ( 4152 PWs) bands (ev): -5.5267 -5.5258 -5.3297 -5.3086 -4.8538 -4.8456 -4.5411 -4.5391 -3.9031 -3.8994 1.1733 1.1810 1.3439 1.4516 1.6834 1.7106 1.8945 1.9866 2.2073 2.3152 2.8857 2.9336 5.2215 5.2295 5.6577 5.7167 5.8452 5.9256 6.3300 6.4145 6.8296 6.8866 7.1254 7.2201 9.0912 9.5241 k = 0.6051-0.3672-1.2875 ( 4140 PWs) bands (ev): -5.5575 -5.5565 -5.3582 -5.3386 -4.8392 -4.8312 -4.5287 -4.5259 -3.8737 -3.8701 1.1492 1.1622 1.4046 1.5230 1.6734 1.6924 1.9055 2.0396 2.1796 2.3566 2.8581 2.9324 5.2520 5.2712 5.7797 5.8234 5.8848 5.9537 6.2691 6.3989 6.7059 6.8125 7.0312 7.1122 9.0070 9.4097 k = 0.5981-0.3354-1.2875 ( 4140 PWs) bands (ev): -5.5870 -5.5861 -5.3856 -5.3676 -4.8266 -4.8189 -4.5188 -4.5155 -3.8418 -3.8385 1.1262 1.1422 1.4558 1.5968 1.6546 1.6954 1.9022 2.0852 2.1657 2.4228 2.8336 2.9397 5.2596 5.2895 5.8810 5.9007 5.9648 5.9755 6.2149 6.3922 6.5901 6.7663 6.9449 7.0106 8.9147 9.2925 k = 0.5911-0.3036-1.2875 ( 4138 PWs) bands (ev): -5.6150 -5.6142 -5.4118 -5.3953 -4.8159 -4.8085 -4.5111 -4.5075 -3.8084 -3.8054 1.1046 1.1221 1.4883 1.6205 1.6816 1.7248 1.8896 2.1000 2.1884 2.5063 2.8128 2.9571 5.2461 5.2834 5.8822 5.9598 6.0259 6.0616 6.2015 6.3878 6.5082 6.7425 6.8688 6.9214 8.8179 9.1775 k = 0.5841-0.2717-1.2875 ( 4134 PWs) bands (ev): -5.6414 -5.6406 -5.4366 -5.4215 -4.8068 -4.7998 -4.5054 -4.5017 -3.7743 -3.7715 1.0845 1.1028 1.5003 1.5987 1.7395 1.7873 1.8724 2.1021 2.2321 2.6008 2.7966 2.9859 5.2116 5.2548 5.8347 5.9191 6.1272 6.1389 6.2543 6.3344 6.5198 6.7291 6.8141 6.8534 8.7200 9.0680 k = 0.5771-0.2399-1.2875 ( 4136 PWs) bands (ev): -5.6660 -5.6652 -5.4598 -5.4461 -4.7992 -4.7926 -4.5014 -4.4976 -3.7402 -3.7377 1.0662 1.0845 1.4993 1.5762 1.7814 1.8488 1.8730 2.1200 2.2747 2.6989 2.7894 3.0267 5.1549 5.2067 5.7646 5.8484 6.1594 6.2192 6.2770 6.3496 6.5854 6.7013 6.8013 6.8292 8.6238 8.9667 k = 0.5701-0.2081-1.2875 ( 4142 PWs) bands (ev): -5.6887 -5.6880 -5.4812 -5.4689 -4.7929 -4.7868 -4.4987 -4.4950 -3.7069 -3.7046 1.0495 1.0674 1.4921 1.5551 1.8041 1.8331 1.9554 2.1643 2.3116 2.7564 2.8338 3.0792 5.0749 5.1419 5.6920 5.7617 6.1472 6.1747 6.3510 6.4442 6.6206 6.7171 6.7953 6.8843 8.5314 8.8760 k = 0.5631-0.1763-1.2875 ( 4144 PWs) bands (ev): -5.7094 -5.7088 -5.5009 -5.4898 -4.7877 -4.7821 -4.4970 -4.4935 -3.6750 -3.6730 1.0347 1.0517 1.4827 1.5356 1.8036 1.8208 2.0394 2.2331 2.3428 2.7626 2.9399 3.1418 4.9739 5.0624 5.6229 5.6694 6.0823 6.1409 6.4228 6.5104 6.6354 6.7636 6.8565 6.9740 8.4446 8.7977 k = 0.5561-0.1445-1.2875 ( 4138 PWs) bands (ev): -5.7281 -5.7276 -5.5185 -5.5087 -4.7835 -4.7785 -4.4960 -4.4928 -3.6450 -3.6433 1.0215 1.0374 1.4730 1.5180 1.7894 1.8118 2.1198 2.3119 2.3753 2.7698 3.0557 3.2123 4.8569 4.9697 5.5548 5.5791 6.0179 6.0947 6.4675 6.5215 6.7051 6.8066 6.9671 7.0845 8.3648 8.7338 k = 0.5491-0.1126-1.2875 ( 4138 PWs) bands (ev): -5.7447 -5.7442 -5.5342 -5.5257 -4.7801 -4.7757 -4.4955 -4.4926 -3.6176 -3.6161 1.0101 1.0245 1.4639 1.5021 1.7742 1.8000 2.1933 2.3614 2.4421 2.7850 3.1746 3.2883 4.7292 4.8658 5.4759 5.5030 5.9622 6.0411 6.4874 6.5150 6.7935 6.8655 7.0888 7.2085 8.2927 8.6852 k = 0.5420-0.0808-1.2875 ( 4136 PWs) bands (ev): -5.7592 -5.7588 -5.5478 -5.5405 -4.7774 -4.7736 -4.4954 -4.4928 -3.5930 -3.5917 1.0005 1.0132 1.4559 1.4880 1.7606 1.7866 2.2565 2.3807 2.5397 2.8103 3.2948 3.3672 4.5957 4.7539 5.3908 5.4366 5.9166 5.9883 6.4925 6.5082 6.8787 6.9310 7.2133 7.3412 8.2282 8.6515 k = 0.5350-0.0490-1.2875 ( 4134 PWs) bands (ev): -5.7715 -5.7711 -5.5593 -5.5532 -4.7753 -4.7721 -4.4955 -4.4933 -3.5717 -3.5706 0.9925 1.0034 1.4493 1.4758 1.7492 1.7732 2.3072 2.3920 2.6426 2.8455 3.4132 3.4485 4.4602 4.6369 5.3104 5.3709 5.8808 5.9411 6.4914 6.5026 6.9546 6.9933 7.3373 7.4795 8.1704 8.6282 k = 0.5280-0.0172-1.2875 ( 4136 PWs) bands (ev): -5.7815 -5.7813 -5.5686 -5.5638 -4.7736 -4.7710 -4.4956 -4.4939 -3.5538 -3.5530 0.9863 0.9952 1.4442 1.4653 1.7403 1.7608 2.3450 2.3995 2.7428 2.8880 3.5134 3.5461 4.3264 4.5175 5.2394 5.3060 5.8542 5.9017 6.4886 6.4976 7.0182 7.0466 7.4582 7.6213 8.1168 8.6007 k = 0.5210 0.0147-1.2875 ( 4138 PWs) bands (ev): -5.7894 -5.7892 -5.5758 -5.5722 -4.7724 -4.7704 -4.4958 -4.4944 -3.5397 -3.5391 0.9817 0.9885 1.4408 1.4566 1.7339 1.7500 2.3713 2.4045 2.8345 2.9321 3.5918 3.6615 4.1981 4.3978 5.1820 5.2448 5.8358 5.8706 6.4861 6.4932 7.0682 7.0880 7.5738 7.7648 8.0640 8.5429 k = 0.5140 0.0465-1.2875 ( 4138 PWs) bands (ev): -5.7950 -5.7949 -5.5808 -5.5784 -4.7714 -4.7701 -4.4958 -4.4949 -3.5295 -3.5291 0.9788 0.9834 1.4391 1.4496 1.7301 1.7412 2.3886 2.4071 2.9110 2.9699 3.6669 3.7740 4.0817 4.2795 5.1424 5.1914 5.8248 5.8474 6.4846 6.4894 7.1041 7.1166 7.6818 7.9082 8.0080 8.4459 k = 0.5070 0.0783-1.2875 ( 4148 PWs) bands (ev): -5.7984 -5.7983 -5.5835 -5.5823 -4.7708 -4.7701 -4.4958 -4.4954 -3.5233 -3.5230 0.9775 0.9798 1.4392 1.4444 1.7291 1.7347 2.3992 2.4075 2.9654 2.9928 3.7439 3.8561 4.0053 4.1639 5.1236 5.1505 5.8205 5.8317 6.4841 6.4866 7.1264 7.1324 7.7802 7.9419 8.0525 8.3247 k = 0.5000 0.1101-1.2875 ( 4146 PWs) bands (ev): -5.7995 -5.7995 -5.5840 -5.5840 -4.7703 -4.7703 -4.4957 -4.4957 -3.5211 -3.5211 0.9779 0.9779 1.4409 1.4409 1.7306 1.7306 2.4051 2.4051 2.9928 2.9928 3.8220 3.8220 4.0566 4.0566 5.1267 5.1267 5.8229 5.8229 6.4848 6.4848 7.1357 7.1357 7.8672 7.8672 8.1915 8.1915 k = 0.5000 0.1101-1.2875 ( 4146 PWs) bands (ev): -5.7995 -5.7995 -5.5840 -5.5840 -4.7703 -4.7703 -4.4957 -4.4957 -3.5211 -3.5211 0.9779 0.9779 1.4409 1.4409 1.7306 1.7306 2.4051 2.4051 2.9928 2.9928 3.8220 3.8220 4.0566 4.0566 5.1267 5.1267 5.8229 5.8229 6.4848 6.4848 7.1357 7.1357 7.8672 7.8672 8.1915 8.1915 k = 0.5269 0.1160-1.2766 ( 4142 PWs) bands (ev): -5.7997 -5.7997 -5.5842 -5.5839 -4.7747 -4.7743 -4.4902 -4.4896 -3.5227 -3.5226 0.9721 0.9736 1.4471 1.4487 1.7313 1.7340 2.4059 2.4062 2.9877 2.9893 3.8053 3.8184 4.0593 4.0740 5.1310 5.1325 5.8054 5.8101 6.5008 6.5031 7.1240 7.1340 7.8560 7.8670 8.1851 8.2059 k = 0.5537 0.1219-1.2657 ( 4140 PWs) bands (ev): -5.8004 -5.8003 -5.5845 -5.5838 -4.7861 -4.7856 -4.4742 -4.4731 -3.5274 -3.5272 0.9573 0.9600 1.4663 1.4698 1.7361 1.7415 2.4087 2.4093 2.9742 2.9773 3.7747 3.7958 4.0807 4.1050 5.1447 5.1477 5.7632 5.7721 6.5446 6.5505 7.1003 7.1207 7.8346 7.8538 8.1880 8.2263 k = 0.5806 0.1279-1.2547 ( 4141 PWs) bands (ev): -5.8015 -5.8014 -5.5850 -5.5839 -4.8022 -4.8015 -4.4503 -4.4488 -3.5351 -3.5349 0.9355 0.9393 1.4961 1.5020 1.7448 1.7532 2.4133 2.4143 2.9529 2.9574 3.7365 3.7610 4.1133 4.1427 5.1664 5.1708 5.7077 5.7200 6.6022 6.6143 7.0695 7.1015 7.8032 7.8268 8.2002 8.2506 k = 0.6075 0.1338-1.2438 ( 4139 PWs) bands (ev): -5.8031 -5.8028 -5.5857 -5.5843 -4.8203 -4.8197 -4.4211 -4.4194 -3.5456 -3.5453 0.9092 0.9139 1.5340 1.5430 1.7572 1.7691 2.4197 2.4212 2.9250 2.9306 3.6945 3.7199 4.1504 4.1826 5.1935 5.1991 5.6502 5.6653 6.6565 6.6768 7.0426 7.0871 7.7617 7.7861 8.2199 8.2772 k = 0.6343 0.1397-1.2328 ( 4137 PWs) bands (ev): -5.8050 -5.8047 -5.5870 -5.5852 -4.8385 -4.8379 -4.3886 -4.3868 -3.5586 -3.5582 0.8804 0.8858 1.5775 1.5905 1.7734 1.7893 2.4276 2.4299 2.8916 2.8981 3.6504 3.6757 4.1875 4.2213 5.2211 5.2281 5.6012 5.6185 6.6870 6.7130 7.0410 7.0947 7.7104 7.7334 8.2455 8.3054 k = 0.6612 0.1456-1.2219 ( 4134 PWs) bands (ev): -5.8073 -5.8070 -5.5889 -5.5867 -4.8552 -4.8549 -4.3544 -4.3526 -3.5737 -3.5733 0.8506 0.8566 1.6249 1.6430 1.7931 1.8138 2.4369 2.4401 2.8539 2.8612 3.6056 3.6301 4.2208 4.2556 5.2426 5.2515 5.5716 5.5903 6.6793 6.7017 7.0840 7.1369 7.6506 7.6710 8.2753 8.3348 k = 0.6612 0.1456-1.2219 ( 4134 PWs) bands (ev): -5.8073 -5.8070 -5.5889 -5.5867 -4.8552 -4.8549 -4.3544 -4.3526 -3.5737 -3.5733 0.8506 0.8566 1.6249 1.6430 1.7931 1.8138 2.4369 2.4401 2.8539 2.8612 3.6056 3.6301 4.2208 4.2556 5.2426 5.2515 5.5716 5.5903 6.6793 6.7017 7.0840 7.1369 7.6506 7.6710 8.2753 8.3348 k = 0.6572 0.1447-1.1897 ( 4133 PWs) bands (ev): -5.8305 -5.8301 -5.5975 -5.5938 -4.8659 -4.8656 -4.3033 -4.3016 -3.5852 -3.5851 0.8889 0.8992 1.5746 1.5965 1.8042 1.8306 2.4449 2.4488 2.8460 2.8530 3.5999 3.6237 4.2533 4.2869 5.2834 5.2914 5.6326 5.6495 6.6302 6.6561 7.0156 7.0697 7.6328 7.6509 8.2851 8.3424 k = 0.6531 0.1438-1.1575 ( 4133 PWs) bands (ev): -5.8633 -5.8630 -5.6146 -5.6096 -4.8643 -4.8633 -4.2488 -4.2473 -3.5951 -3.5945 0.9279 0.9428 1.5343 1.5581 1.8208 1.8513 2.4558 2.4604 2.8397 2.8463 3.5959 3.6190 4.2862 4.3186 5.3189 5.3267 5.7011 5.7146 6.5771 6.6061 6.9572 7.0105 7.6150 7.6313 8.2951 8.3501 k = 0.6491 0.1430-1.1253 ( 4141 PWs) bands (ev): -5.9031 -5.9028 -5.6413 -5.6353 -4.8504 -4.8489 -4.1930 -4.1920 -3.6022 -3.6010 0.9648 0.9847 1.5068 1.5318 1.8416 1.8756 2.4696 2.4751 2.8349 2.8412 3.5937 3.6163 4.3194 4.3507 5.3506 5.3584 5.7728 5.7810 6.5234 6.5558 6.9083 6.9592 7.5970 7.6118 8.3050 8.3577 k = 0.6451 0.1421-1.0932 ( 4149 PWs) bands (ev): -5.9479 -5.9476 -5.6768 -5.6699 -4.8263 -4.8244 -4.1379 -4.1377 -3.6050 -3.6031 0.9968 1.0216 1.4952 1.5212 1.8660 1.9034 2.4863 2.4929 2.8316 2.8376 3.5934 3.6154 4.3531 4.3832 5.3798 5.3879 5.8410 5.8415 6.4752 6.5124 6.8673 6.9148 7.5785 7.5920 8.3148 8.3653 k = 0.6410 0.1412-1.0610 ( 4147 PWs) bands (ev): -5.9963 -5.9962 -5.7192 -5.7118 -4.7945 -4.7923 -4.0868 -4.0861 -3.6018 -3.5990 1.0212 1.0505 1.5020 1.5297 1.8940 1.9346 2.5057 2.5137 2.8298 2.8356 3.5951 3.6166 4.3873 4.4163 5.4073 5.4156 5.8868 5.8957 6.4425 6.4860 6.8325 6.8761 7.5593 7.5717 8.3244 8.3726 k = 0.6370 0.1403-1.0288 ( 4143 PWs) bands (ev): -6.0474 -6.0473 -5.7669 -5.7591 -4.7575 -4.7550 -4.0422 -4.0403 -3.5901 -3.5863 1.0369 1.0700 1.5280 1.5586 1.9254 1.9694 2.5279 2.5376 2.8295 2.8351 3.5988 3.6198 4.4220 4.4499 5.4336 5.4420 5.9072 5.9249 6.4375 6.4870 6.8030 6.8422 7.5391 7.5505 8.3336 8.3794 k = 0.6330 0.1394-0.9966 ( 4138 PWs) bands (ev): -6.1003 -6.1003 -5.8182 -5.8101 -4.7173 -4.7147 -4.0062 -4.0033 -3.5675 -3.5628 1.0458 1.0816 1.5712 1.6060 1.9604 2.0078 2.5528 2.5647 2.8307 2.8364 3.6045 3.6251 4.4571 4.4841 5.4585 5.4665 5.8995 5.9221 6.4663 6.5178 6.7792 6.8135 7.5176 7.5282 8.3422 8.3857 k = 0.6290 0.1385-0.9644 ( 4139 PWs) bands (ev): -6.1545 -6.1544 -5.8717 -5.8636 -4.6760 -4.6733 -3.9803 -3.9765 -3.5327 -3.5273 1.0508 1.0885 1.6280 1.6683 1.9991 2.0498 2.5802 2.5950 2.8335 2.8394 3.6123 3.6325 4.4927 4.5187 5.4812 5.4880 5.8710 5.8938 6.5196 6.5667 6.7664 6.7928 7.4948 7.5045 8.3501 8.3911 k = 0.6249 0.1376-0.9322 ( 4139 PWs) bands (ev): -6.2094 -6.2092 -5.9267 -5.9184 -4.6347 -4.6320 -3.9641 -3.9596 -3.4859 -3.4802 1.0552 1.0943 1.6947 1.7413 2.0419 2.0956 2.6099 2.6284 2.8380 2.8446 3.6222 3.6420 4.5288 4.5537 5.4995 5.5037 5.8339 5.8534 6.5749 6.6068 6.7817 6.7909 7.4703 7.4793 8.3569 8.3956 k = 0.6209 0.1367-0.9000 ( 4135 PWs) bands (ev): -6.2645 -6.2643 -5.9823 -5.9740 -4.5949 -4.5921 -3.9556 -3.9508 -3.4292 -3.4235 1.0616 1.1018 1.7679 1.8210 2.0896 2.1455 2.6416 2.6650 2.8444 2.8522 3.6341 3.6535 4.5651 4.5891 5.5088 5.5097 5.8006 5.8137 6.6027 6.6136 6.8280 6.8415 7.4440 7.4524 8.3625 8.3989 k = 0.6169 0.1359-0.8678 ( 4138 PWs) bands (ev): -6.3196 -6.3193 -6.0380 -6.0298 -4.5574 -4.5545 -3.9525 -3.9475 -3.3649 -3.3594 1.0719 1.1130 1.8448 1.9036 2.1435 2.1997 2.6747 2.7047 2.8532 2.8632 3.6479 3.6671 4.6015 4.6244 5.4975 5.5061 5.7818 5.7859 6.5963 6.5971 6.9043 6.9299 7.4158 7.4237 8.3666 8.4007 k = 0.6128 0.1350-0.8356 ( 4140 PWs) bands (ev): -6.3743 -6.3739 -6.0934 -6.0853 -4.5231 -4.5202 -3.9525 -3.9476 -3.2952 -3.2900 1.0874 1.1291 1.9230 1.9854 2.2052 2.2583 2.7084 2.7467 2.8655 2.8786 3.6638 3.6827 4.6377 4.6595 5.4687 5.4850 5.7767 5.7819 6.5710 6.5721 6.9993 7.0293 7.3859 7.3933 8.3690 8.4011 k = 0.6088 0.1341-0.8035 ( 4144 PWs) bands (ev): -6.4284 -6.4279 -6.1482 -6.1402 -4.4927 -4.4899 -3.9540 -3.9491 -3.2217 -3.2171 1.1088 1.1512 2.0008 2.0628 2.2764 2.3211 2.7411 2.7890 2.8841 2.9003 3.6815 3.7003 4.6732 4.6938 5.4278 5.4497 5.7853 5.7975 6.5400 6.5404 7.0995 7.1307 7.3553 7.3620 8.3696 8.3999 k = 0.6048 0.1332-0.7713 ( 4144 PWs) bands (ev): -6.4815 -6.4810 -6.2020 -6.1942 -4.4669 -4.4642 -3.9555 -3.9507 -3.1458 -3.1416 1.1367 1.1797 2.0765 2.1340 2.3571 2.3874 2.7717 2.8271 2.9144 2.9304 3.7010 3.7199 4.7073 4.7265 5.3823 5.4077 5.8058 5.8231 6.5034 6.5068 7.1940 7.2226 7.3312 7.3348 8.3682 8.3969 k = 0.6007 0.1323-0.7391 ( 4140 PWs) bands (ev): -6.5337 -6.5331 -6.2548 -6.2471 -4.4460 -4.4434 -3.9561 -3.9515 -3.0684 -3.0647 1.1716 1.2150 2.1496 2.1992 2.4447 2.4557 2.7995 2.8572 2.9613 2.9707 3.7223 3.7414 4.7391 4.7566 5.3378 5.3656 5.8331 5.8546 6.4638 6.4711 7.2440 7.2510 7.3464 7.3645 8.3646 8.3922 k = 0.5967 0.1314-0.7069 ( 4138 PWs) bands (ev): -6.5846 -6.5839 -6.3063 -6.2988 -4.4302 -4.4277 -3.9553 -3.9509 -2.9901 -2.9869 1.2136 1.2574 2.2198 2.2599 2.5236 2.5348 2.8259 2.8823 3.0217 3.0233 3.7452 3.7647 4.7671 4.7829 5.2987 5.3283 5.8638 5.8893 6.4224 6.4339 7.2200 7.2223 7.4213 7.4480 8.3583 8.3854 k = 0.5927 0.1305-0.6747 ( 4129 PWs) bands (ev): -6.6341 -6.6334 -6.3563 -6.3491 -4.4195 -4.4172 -3.9527 -3.9486 -2.9116 -2.9088 1.2628 1.3069 2.2871 2.3175 2.5883 2.6217 2.8542 2.9076 3.0833 3.0966 3.7696 3.7898 4.7898 4.8038 5.2684 5.2997 5.8951 5.9252 6.3801 6.3961 7.1780 7.1825 7.5028 7.5305 8.3485 8.3760 k = 0.5887 0.1296-0.6425 ( 4131 PWs) bands (ev): -6.6821 -6.6814 -6.4049 -6.3979 -4.4136 -4.4115 -3.9486 -3.9448 -2.8332 -2.8309 1.3192 1.3635 2.3518 2.3728 2.6473 2.6987 2.8892 2.9363 3.1553 3.1792 3.7954 3.8166 4.8057 4.8181 5.2500 5.2826 5.9244 5.9603 6.3386 6.3586 7.1316 7.1376 7.5753 7.6023 8.3337 8.3629 k = 0.5846 0.1288-0.6103 ( 4134 PWs) bands (ev): -6.7285 -6.7278 -6.4517 -6.4450 -4.4120 -4.4101 -3.9430 -3.9395 -2.7553 -2.7535 1.3828 1.4271 2.4142 2.4260 2.6986 2.7598 2.9362 2.9703 3.2371 3.2693 3.8224 3.8452 4.8141 4.8256 5.2451 5.2784 5.9480 5.9921 6.3006 6.3235 7.0824 7.0900 7.6343 7.6589 8.3108 8.3435 k = 0.5806 0.1279-0.5781 ( 4136 PWs) bands (ev): -6.7733 -6.7725 -6.4969 -6.4904 -4.4140 -4.4123 -3.9365 -3.9333 -2.6784 -2.6769 1.4534 1.4976 2.4741 2.4767 2.7419 2.8048 2.9953 3.0103 3.3273 3.3652 3.8505 3.8753 4.8164 4.8279 5.2536 5.2869 5.9606 6.0163 6.2707 6.2943 7.0311 7.0407 7.6770 7.6971 8.2759 8.3140 k = 0.5766 0.1270-0.5459 ( 4125 PWs) bands (ev): -6.8162 -6.8154 -6.5402 -6.5340 -4.4189 -4.4175 -3.9295 -3.9266 -2.6027 -2.6016 1.5307 1.5748 2.5241 2.5309 2.7789 2.8404 3.0554 3.0613 3.4234 3.4644 3.8797 3.9071 4.8154 4.8282 5.2737 5.3061 5.9560 6.0273 6.2538 6.2757 6.9789 6.9911 7.7022 7.7147 8.2245 8.2700 k = 0.5725 0.1261-0.5138 ( 4123 PWs) bands (ev): -6.8572 -6.8565 -6.5816 -6.5758 -4.4262 -4.4250 -3.9223 -3.9197 -2.5285 -2.5278 1.6145 1.6582 2.5671 2.5836 2.8125 2.8736 3.1042 3.1293 3.5216 3.5643 3.9102 3.9406 4.8153 4.8306 5.3026 5.3335 5.9313 6.0205 6.2514 6.2709 6.9274 6.9427 7.7095 7.7100 8.1548 8.2100 k = 0.5685 0.1252-0.4816 ( 4122 PWs) bands (ev): -6.8964 -6.8956 -6.6211 -6.6156 -4.4352 -4.4342 -3.9152 -3.9129 -2.4561 -2.4557 1.7045 1.7477 2.6044 2.6304 2.8463 2.9087 3.1551 3.1973 3.6176 3.6616 3.9426 3.9759 4.8198 4.8392 5.3379 5.3665 5.8897 5.9975 6.2587 6.2767 6.8788 6.8978 7.6817 7.6988 8.0692 8.1372 k = 0.5645 0.1243-0.4494 ( 4119 PWs) bands (ev): -6.9335 -6.9328 -6.6586 -6.6533 -4.4454 -4.4446 -3.9087 -3.9066 -2.3859 -2.3858 1.8003 1.8427 2.6352 2.6694 2.8838 2.9482 3.2066 3.2647 3.7059 3.7529 3.9784 4.0133 4.8326 4.8578 5.3774 5.4028 5.8367 5.9642 6.2680 6.2842 6.8365 6.8592 7.6288 7.6687 7.9748 8.0594 k = 0.5604 0.1234-0.4172 ( 4115 PWs) bands (ev): -6.9686 -6.9679 -6.6940 -6.6891 -4.4564 -4.4557 -3.9027 -3.9009 -2.3182 -2.3181 1.9013 1.9428 2.6593 2.6995 2.9270 2.9930 3.2577 3.3312 3.7806 3.8346 4.0200 4.0534 4.8564 4.8896 5.4193 5.4397 5.7773 5.9264 6.2722 6.2842 6.8045 6.8304 7.5519 7.6156 7.8823 7.9843 k = 0.5564 0.1225-0.3850 ( 4104 PWs) bands (ev): -7.0017 -7.0009 -6.7273 -6.7227 -4.4678 -4.4672 -3.8974 -3.8958 -2.2533 -2.2529 2.0071 2.0474 2.6773 2.7214 2.9762 3.0429 3.3076 3.3968 3.8371 3.9033 4.0692 4.0966 4.8928 4.9364 5.4619 5.4731 5.7170 5.8886 6.2662 6.2698 6.7862 6.8143 7.4550 7.5352 7.8026 7.9156 k = 0.5524 0.1217-0.3528 ( 4100 PWs) bands (ev): -7.0326 -7.0319 -6.7585 -6.7542 -4.4793 -4.4788 -3.8929 -3.8914 -2.1913 -2.1907 2.1168 2.1560 2.6900 2.7369 3.0302 3.0969 3.3556 3.4613 3.8750 3.9577 4.1249 4.1428 4.9415 4.9983 5.4934 5.5033 5.6662 5.8550 6.2379 6.2480 6.7813 6.8116 7.3460 7.4307 7.7384 7.8533 k = 0.5484 0.1208-0.3206 ( 4109 PWs) bands (ev): -7.0613 -7.0606 -6.7875 -6.7835 -4.4907 -4.4903 -3.8891 -3.8878 -2.1325 -2.1318 2.2296 2.2678 2.6987 2.7481 3.0873 3.1541 3.4010 3.5246 3.8981 3.9983 4.1835 4.1908 5.0002 5.0726 5.4805 5.5411 5.6464 5.8302 6.1899 6.2191 6.7833 6.8200 7.2355 7.3124 7.6853 7.7957 k = 0.5443 0.1199-0.2884 ( 4102 PWs) bands (ev): -7.0878 -7.0872 -6.8142 -6.8105 -4.5017 -4.5014 -3.8860 -3.8849 -2.0772 -2.0764 2.3439 2.3821 2.7042 2.7574 3.1464 3.2135 3.4435 3.5863 3.9107 4.0273 4.2389 4.2419 5.0639 5.1508 5.4370 5.5722 5.6597 5.8199 6.1296 6.1834 6.7783 6.8331 7.1392 7.1917 7.6388 7.7415 k = 0.5403 0.1190-0.2563 ( 4100 PWs) bands (ev): -7.1121 -7.1116 -6.8387 -6.8354 -4.5122 -4.5119 -3.8835 -3.8825 -2.0256 -2.0247 2.4568 2.4978 2.7074 2.7679 3.2064 3.2741 3.4827 3.6463 3.9159 4.0469 4.2859 4.2991 5.1258 5.2050 5.4079 5.5953 5.6840 5.8278 6.0621 6.1461 6.7443 6.8373 7.0789 7.0839 7.5975 7.6902 k = 0.5363 0.1181-0.2241 ( 4100 PWs) bands (ev): -7.1342 -7.1337 -6.8610 -6.8579 -4.5221 -4.5219 -3.8816 -3.8807 -1.9780 -1.9771 2.5614 2.6134 2.7092 2.7864 3.2667 3.3351 3.5185 3.7038 3.9161 4.0587 4.3309 4.3549 5.1785 5.1850 5.4495 5.6131 5.7063 5.8506 5.9951 6.1134 6.6719 6.8020 7.0193 7.0646 7.5616 7.6421 k = 0.5322 0.1172-0.1919 ( 4088 PWs) bands (ev): -7.1540 -7.1535 -6.8809 -6.8782 -4.5311 -4.5310 -3.8801 -3.8794 -1.9346 -1.9337 2.6411 2.7040 2.7339 2.8290 3.3266 3.3956 3.5509 3.7580 3.9134 4.0637 4.3729 4.4092 5.1159 5.2165 5.5360 5.6272 5.7203 5.8666 5.9527 6.0914 6.5783 6.7153 7.0095 7.0792 7.5323 7.5984 k = 0.5282 0.1163-0.1597 ( 4092 PWs) bands (ev): -7.1715 -7.1711 -6.8985 -6.8961 -4.5393 -4.5392 -3.8791 -3.8785 -1.8958 -1.8949 2.6814 2.7063 2.8436 2.9089 3.3857 3.4550 3.5802 3.8061 3.9111 4.0625 4.4104 4.4614 5.0332 5.2390 5.6272 5.6275 5.7242 5.8450 5.9740 6.0855 6.4831 6.6095 7.0218 7.1043 7.5114 7.5610 k = 0.5242 0.1154-0.1275 ( 4091 PWs) bands (ev): -7.1867 -7.1863 -6.9138 -6.9117 -4.5466 -4.5465 -3.8783 -3.8778 -1.8616 -1.8608 2.6963 2.7051 2.9519 3.0104 3.4435 3.5123 3.6071 3.8388 3.9182 4.0555 4.4418 4.5095 4.9497 5.2494 5.5965 5.6861 5.7401 5.8359 6.0178 6.0967 6.4003 6.5058 7.0367 7.1283 7.5006 7.5330 k = 0.5201 0.1146-0.0953 ( 4091 PWs) bands (ev): -7.1996 -7.1992 -6.9267 -6.9250 -4.5528 -4.5528 -3.8779 -3.8774 -1.8323 -1.8316 2.7013 2.7036 3.0537 3.1149 3.4998 3.5669 3.6328 3.8450 3.9452 4.0433 4.4650 4.5472 4.8767 5.2496 5.5423 5.6771 5.7985 5.8500 6.0530 6.1195 6.3444 6.4165 7.0478 7.1438 7.5003 7.5175 k = 0.5161 0.1137-0.0631 ( 4087 PWs) bands (ev): -7.2101 -7.2099 -6.9372 -6.9359 -4.5580 -4.5580 -3.8775 -3.8772 -1.8080 -1.8074 2.7020 2.7024 3.1465 3.2113 3.5540 3.6180 3.6596 3.8342 3.9805 4.0266 4.4788 4.5605 4.8327 5.2354 5.4919 5.6529 5.8456 5.8695 6.0633 6.1375 6.3290 6.3574 7.0543 7.1467 7.5092 7.5160 k = 0.5121 0.1128-0.0309 ( 4091 PWs) bands (ev): -7.2183 -7.2181 -6.9454 -6.9444 -4.5621 -4.5621 -3.8773 -3.8771 -1.7890 -1.7885 2.7007 2.7019 3.2273 3.2907 3.6053 3.6650 3.6906 3.8159 4.0076 4.0101 4.4828 4.5389 4.8348 5.1975 5.4673 5.6251 5.8717 5.8819 6.0550 6.1295 6.3460 6.3472 7.0582 7.1376 7.5239 7.5257 k = 0.5081 0.1119 0.0013 ( 4087 PWs) bands (ev): -7.2242 -7.2240 -6.9512 -6.9506 -4.5650 -4.5650 -3.8772 -3.8771 -1.7753 -1.7750 2.6998 2.7010 3.2930 3.3449 3.6513 3.7058 3.7266 3.7936 3.9910 4.0247 4.4785 4.5011 4.8730 5.1373 5.4727 5.5955 5.8792 5.8826 6.0492 6.1039 6.3672 6.3752 7.0626 7.1207 7.5399 7.5401 k = 0.5040 0.1110 0.0334 ( 4092 PWs) bands (ev): -7.2277 -7.2276 -6.9546 -6.9543 -4.5668 -4.5668 -3.8771 -3.8771 -1.7670 -1.7669 2.6994 2.7001 3.3407 3.3700 3.6908 3.7333 3.7580 3.7721 3.9855 4.0186 4.4702 4.4735 4.9296 5.0668 5.4971 5.5636 5.8764 5.8769 6.0532 6.0807 6.3910 6.3963 7.0705 7.1011 7.5522 7.5522 k = 0.5000 0.1101 0.0656 ( 4092 PWs) bands (ev): -7.2288 -7.2288 -6.9557 -6.9557 -4.5674 -4.5674 -3.8771 -3.8771 -1.7642 -1.7642 2.6995 2.6995 3.3674 3.3674 3.7232 3.7232 3.7688 3.7688 3.9987 3.9987 4.4651 4.4651 4.9958 4.9958 5.5297 5.5297 5.8738 5.8738 6.0643 6.0643 6.4022 6.4022 7.0835 7.0835 7.5569 7.5569 k = 0.5000-1.0801-0.6438 ( 4164 PWs) bands (ev): -5.7887 -5.7887 -5.5911 -5.5911 -4.9176 -4.9176 -4.2004 -4.2004 -3.6892 -3.6892 0.5472 0.5472 2.0451 2.0451 2.3154 2.3154 2.5393 2.5393 2.6155 2.6155 3.2712 3.2712 3.7273 3.7273 5.5523 5.5523 5.8048 5.8048 6.2245 6.2245 6.7888 6.7888 8.4272 8.4272 8.8030 8.8030 k = 0.5293-1.0701-0.6378 ( 4161 PWs) bands (ev): -5.7888 -5.7888 -5.5912 -5.5909 -4.9171 -4.9171 -4.2024 -4.2021 -3.6878 -3.6876 0.5498 0.5501 2.0389 2.0396 2.3121 2.3189 2.5250 2.5418 2.6064 2.6185 3.2721 3.2785 3.7391 3.7456 5.5258 5.5272 5.8248 5.8330 6.2081 6.2150 6.8071 6.8083 8.4128 8.4175 8.7742 8.7772 k = 0.5586-1.0601-0.6318 ( 4163 PWs) bands (ev): -5.7893 -5.7891 -5.5913 -5.5908 -4.9155 -4.9155 -4.2079 -4.2073 -3.6833 -3.6830 0.5579 0.5587 2.0225 2.0235 2.3046 2.3176 2.5025 2.5330 2.5967 2.6176 3.2816 3.2931 3.7788 3.7910 5.4672 5.4706 5.8683 5.8863 6.1748 6.1907 6.8574 6.8600 8.3702 8.3818 8.7045 8.7153 k = 0.5879-1.0501-0.6259 ( 4158 PWs) bands (ev): -5.7900 -5.7898 -5.5913 -5.5906 -4.9129 -4.9128 -4.2168 -4.2160 -3.6762 -3.6757 0.5716 0.5727 1.9991 1.9998 2.2816 2.2973 2.4834 2.5194 2.5939 2.6181 3.2990 3.3140 3.8406 3.8574 5.3995 5.4053 5.8967 5.9253 6.1531 6.1788 6.9285 6.9326 8.2927 8.3131 8.6249 8.6470 k = 0.6172-1.0401-0.6199 ( 4154 PWs) bands (ev): -5.7909 -5.7907 -5.5913 -5.5903 -4.9093 -4.9092 -4.2286 -4.2275 -3.6667 -3.6662 0.5906 0.5922 1.9715 1.9716 2.2354 2.2480 2.4769 2.5094 2.6013 2.6246 3.3234 3.3406 3.9165 3.9372 5.3334 5.3416 5.8826 5.9126 6.1804 6.2064 7.0113 7.0169 8.1804 8.2074 8.5567 8.5890 k = 0.6465-1.0301-0.6139 ( 4147 PWs) bands (ev): -5.7922 -5.7919 -5.5912 -5.5900 -4.9046 -4.9044 -4.2428 -4.2415 -3.6553 -3.6547 0.6150 0.6169 1.9404 1.9422 2.1692 2.1763 2.4770 2.5019 2.6205 2.6403 3.3535 3.3723 3.9984 4.0227 5.2747 5.2854 5.8332 5.8584 6.2484 6.2681 7.0995 7.1070 8.0429 8.0732 8.5028 8.5419 k = 0.6758-1.0200-0.6080 ( 4142 PWs) bands (ev): -5.7938 -5.7935 -5.5910 -5.5896 -4.8989 -4.8987 -4.2591 -4.2576 -3.6426 -3.6420 0.6443 0.6468 1.9074 1.9121 2.0916 2.0926 2.4757 2.4933 2.6502 2.6661 3.3885 3.4084 4.0781 4.1060 5.2284 5.2417 5.7688 5.7901 6.3316 6.3453 7.1885 7.1982 7.8918 7.9235 8.4573 8.5014 k = 0.7051-1.0100-0.6020 ( 4139 PWs) bands (ev): -5.7958 -5.7954 -5.5908 -5.5892 -4.8921 -4.8919 -4.2768 -4.2752 -3.6290 -3.6284 0.6784 0.6814 1.8718 1.8821 2.0038 2.0109 2.4709 2.4832 2.6871 2.6999 3.4274 3.4483 4.1475 4.1788 5.1999 5.2154 5.7011 5.7202 6.4189 6.4274 7.2727 7.2854 7.7377 7.7699 8.4164 8.4645 k = 0.7345-1.0000-0.5960 ( 4139 PWs) bands (ev): -5.7981 -5.7978 -5.5904 -5.5886 -4.8843 -4.8841 -4.2955 -4.2938 -3.6149 -3.6143 0.7169 0.7205 1.8290 1.8505 1.9162 1.9362 2.4635 2.4721 2.7279 2.7386 3.4693 3.4911 4.1992 4.2332 5.1933 5.2098 5.6374 5.6554 6.5054 6.5085 7.3364 7.3554 7.5995 7.6298 8.3780 8.4298 k = 0.7638-0.9900-0.5901 ( 4142 PWs) bands (ev): -5.8008 -5.8005 -5.5900 -5.5881 -4.8755 -4.8753 -4.3150 -4.3132 -3.6008 -3.6003 0.7591 0.7633 1.7712 1.8016 1.8487 1.8791 2.4547 2.4608 2.7704 2.7797 3.5135 3.5362 4.2282 4.2638 5.2078 5.2233 5.5853 5.6033 6.5837 6.5870 7.3151 7.3495 7.5450 7.5657 8.3416 8.3968 k = 0.7931-0.9800-0.5841 ( 4137 PWs) bands (ev): -5.8039 -5.8036 -5.5895 -5.5874 -4.8658 -4.8655 -4.3347 -4.3329 -3.5869 -3.5865 0.8041 0.8092 1.6996 1.7233 1.8159 1.8410 2.4456 2.4500 2.8129 2.8211 3.5592 3.5828 4.2341 4.2698 5.2317 5.2440 5.5576 5.5763 6.6455 6.6575 7.1998 7.2447 7.5883 7.6068 8.3072 8.3652 k = 0.8224-0.9700-0.5781 ( 4134 PWs) bands (ev): -5.8073 -5.8070 -5.5889 -5.5867 -4.8552 -4.8549 -4.3544 -4.3526 -3.5737 -3.5733 0.8506 0.8566 1.6249 1.6430 1.7931 1.8138 2.4369 2.4401 2.8539 2.8612 3.6056 3.6301 4.2208 4.2556 5.2426 5.2515 5.5716 5.5903 6.6793 6.7017 7.0840 7.1369 7.6506 7.6710 8.2753 8.3348 Writing output data file Bi2Te3.save init_run : 0.12s CPU 0.36s WALL ( 1 calls) electrons : 292.50s CPU 302.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.05s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 292.50s CPU 302.29s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 268 calls) cegterg : 272.04s CPU 280.91s WALL ( 413 calls) Called by sum_band: Called by *egterg: h_psi : 251.95s CPU 263.73s WALL ( 6321 calls) g_psi : 0.17s CPU 0.22s WALL ( 5640 calls) cdiaghg : 27.16s CPU 24.60s WALL ( 5908 calls) cegterg:over : 4.97s CPU 5.01s WALL ( 5640 calls) cegterg:upda : 1.17s CPU 2.68s WALL ( 5640 calls) cegterg:last : 0.94s CPU 1.50s WALL ( 1316 calls) Called by h_psi: h_psi:vloc : 246.41s CPU 258.02s WALL ( 6321 calls) h_psi:vnl : 5.50s CPU 5.56s WALL ( 6321 calls) add_vuspsi : 1.96s CPU 2.16s WALL ( 6321 calls) General routines calbec : 3.53s CPU 3.38s WALL ( 6321 calls) fft : 0.02s CPU 0.04s WALL ( 13 calls) fftw : 235.27s CPU 244.90s WALL ( 567040 calls) davcio : 0.03s CPU 0.12s WALL ( 536 calls) Parallel routines fft_scatter : 94.22s CPU 94.56s WALL ( 567053 calls) PWSCF : 5m 7.10s CPU 5m27.33s WALL This run was terminated on: 14:45:57 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=