Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:32:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Hg.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 11 3 619 159 28 Max 28 12 4 624 170 32 Sum 1005 411 129 22401 5963 1083 bravais-lattice index = 14 lattice parameter (alat) = 5.6550 a.u. unit-cell volume = 156.1290 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.655005 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.329855 celldm(5)= 0.329855 celldm(6)= 0.329855 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.329855 0.944031 0.000000 ) a(3) = ( 0.329855 0.234156 0.914531 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.349411 -0.271220 ) b(2) = ( 0.000000 1.059287 -0.271220 ) b(3) = ( 0.000000 0.000000 1.093457 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 438 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 2) = ( 0.0086207 -0.0030122 -0.0023381), wk = 0.0022831 k( 3) = ( 0.0172414 -0.0060243 -0.0046762), wk = 0.0022831 k( 4) = ( 0.0258621 -0.0090365 -0.0070143), wk = 0.0022831 k( 5) = ( 0.0344828 -0.0120487 -0.0093524), wk = 0.0022831 k( 6) = ( 0.0431035 -0.0150608 -0.0116905), wk = 0.0022831 k( 7) = ( 0.0517241 -0.0180730 -0.0140286), wk = 0.0022831 k( 8) = ( 0.0603448 -0.0210852 -0.0163667), wk = 0.0022831 k( 9) = ( 0.0689655 -0.0240973 -0.0187048), wk = 0.0022831 k( 10) = ( 0.0775862 -0.0271095 -0.0210429), wk = 0.0022831 k( 11) = ( 0.0862069 -0.0301217 -0.0233810), wk = 0.0022831 k( 12) = ( 0.0948276 -0.0331338 -0.0257191), wk = 0.0022831 k( 13) = ( 0.1034483 -0.0361460 -0.0280572), wk = 0.0022831 k( 14) = ( 0.1120690 -0.0391582 -0.0303953), wk = 0.0022831 k( 15) = ( 0.1206897 -0.0421704 -0.0327334), wk = 0.0022831 k( 16) = ( 0.1293103 -0.0451825 -0.0350715), wk = 0.0022831 k( 17) = ( 0.1379310 -0.0481947 -0.0374096), wk = 0.0022831 k( 18) = ( 0.1465517 -0.0512069 -0.0397477), wk = 0.0022831 k( 19) = ( 0.1551724 -0.0542190 -0.0420858), wk = 0.0022831 k( 20) = ( 0.1637931 -0.0572312 -0.0444239), wk = 0.0022831 k( 21) = ( 0.1724138 -0.0602434 -0.0467620), wk = 0.0022831 k( 22) = ( 0.1810345 -0.0632555 -0.0491001), wk = 0.0022831 k( 23) = ( 0.1896552 -0.0662677 -0.0514382), wk = 0.0022831 k( 24) = ( 0.1982759 -0.0692799 -0.0537763), wk = 0.0022831 k( 25) = ( 0.2068966 -0.0722920 -0.0561144), wk = 0.0022831 k( 26) = ( 0.2155172 -0.0753042 -0.0584525), wk = 0.0022831 k( 27) = ( 0.2241379 -0.0783164 -0.0607906), wk = 0.0022831 k( 28) = ( 0.2327586 -0.0813285 -0.0631287), wk = 0.0022831 k( 29) = ( 0.2413793 -0.0843407 -0.0654668), wk = 0.0022831 k( 30) = ( 0.2500000 -0.0873529 -0.0678049), wk = 0.0022831 k( 31) = ( 0.2586207 -0.0903650 -0.0701430), wk = 0.0022831 k( 32) = ( 0.2672414 -0.0933772 -0.0724811), wk = 0.0022831 k( 33) = ( 0.2758621 -0.0963894 -0.0748192), wk = 0.0022831 k( 34) = ( 0.2844828 -0.0994015 -0.0771573), wk = 0.0022831 k( 35) = ( 0.2931034 -0.1024137 -0.0794954), wk = 0.0022831 k( 36) = ( 0.3017241 -0.1054259 -0.0818335), wk = 0.0022831 k( 37) = ( 0.3103448 -0.1084380 -0.0841716), wk = 0.0022831 k( 38) = ( 0.3189655 -0.1114502 -0.0865097), wk = 0.0022831 k( 39) = ( 0.3275862 -0.1144624 -0.0888478), wk = 0.0022831 k( 40) = ( 0.3362069 -0.1174745 -0.0911859), wk = 0.0022831 k( 41) = ( 0.3448276 -0.1204867 -0.0935240), wk = 0.0022831 k( 42) = ( 0.3534483 -0.1234989 -0.0958621), wk = 0.0022831 k( 43) = ( 0.3620690 -0.1265110 -0.0982002), wk = 0.0022831 k( 44) = ( 0.3706897 -0.1295232 -0.1005383), wk = 0.0022831 k( 45) = ( 0.3793103 -0.1325354 -0.1028764), wk = 0.0022831 k( 46) = ( 0.3879310 -0.1355475 -0.1052145), wk = 0.0022831 k( 47) = ( 0.3965517 -0.1385597 -0.1075526), wk = 0.0022831 k( 48) = ( 0.4051724 -0.1415719 -0.1098907), wk = 0.0022831 k( 49) = ( 0.4137931 -0.1445841 -0.1122288), wk = 0.0022831 k( 50) = ( 0.4224138 -0.1475962 -0.1145669), wk = 0.0022831 k( 51) = ( 0.4310345 -0.1506084 -0.1169050), wk = 0.0022831 k( 52) = ( 0.4396552 -0.1536206 -0.1192431), wk = 0.0022831 k( 53) = ( 0.4482759 -0.1566327 -0.1215812), wk = 0.0022831 k( 54) = ( 0.4568966 -0.1596449 -0.1239193), wk = 0.0022831 k( 55) = ( 0.4655172 -0.1626571 -0.1262574), wk = 0.0022831 k( 56) = ( 0.4741379 -0.1656692 -0.1285955), wk = 0.0022831 k( 57) = ( 0.4827586 -0.1686814 -0.1309336), wk = 0.0022831 k( 58) = ( 0.4913793 -0.1716936 -0.1332717), wk = 0.0022831 k( 59) = ( 0.5000000 -0.1747057 -0.1356098), wk = 0.0022831 k( 60) = ( 0.5000000 -0.1747057 -0.1356098), wk = 0.0022831 k( 61) = ( 0.5000000 -0.1689036 -0.1430847), wk = 0.0022831 k( 62) = ( 0.5000000 -0.1631014 -0.1505595), wk = 0.0022831 k( 63) = ( 0.5000000 -0.1572993 -0.1580344), wk = 0.0022831 k( 64) = ( 0.5000000 -0.1514972 -0.1655093), wk = 0.0022831 k( 65) = ( 0.5000000 -0.1456950 -0.1729842), wk = 0.0022831 k( 66) = ( 0.5000000 -0.1398929 -0.1804591), wk = 0.0022831 k( 67) = ( 0.5000000 -0.1340907 -0.1879340), wk = 0.0022831 k( 68) = ( 0.5000000 -0.1282886 -0.1954088), wk = 0.0022831 k( 69) = ( 0.5000000 -0.1224864 -0.2028837), wk = 0.0022831 k( 70) = ( 0.5000000 -0.1166843 -0.2103586), wk = 0.0022831 k( 71) = ( 0.5000000 -0.1108822 -0.2178335), wk = 0.0022831 k( 72) = ( 0.5000000 -0.1050800 -0.2253084), wk = 0.0022831 k( 73) = ( 0.5000000 -0.0992779 -0.2327833), wk = 0.0022831 k( 74) = ( 0.5000000 -0.0934757 -0.2402582), wk = 0.0022831 k( 75) = ( 0.5000000 -0.0876736 -0.2477331), wk = 0.0022831 k( 76) = ( 0.5000000 -0.0818714 -0.2552080), wk = 0.0022831 k( 77) = ( 0.5000000 -0.0760693 -0.2626828), wk = 0.0022831 k( 78) = ( 0.5000000 -0.0702672 -0.2701577), wk = 0.0022831 k( 79) = ( 0.5000000 -0.0644650 -0.2776326), wk = 0.0022831 k( 80) = ( 0.5000000 -0.0586629 -0.2851075), wk = 0.0022831 k( 81) = ( 0.5000000 -0.0528607 -0.2925824), wk = 0.0022831 k( 82) = ( 0.5000000 -0.0470586 -0.3000573), wk = 0.0022831 k( 83) = ( 0.5000000 -0.0412565 -0.3075322), wk = 0.0022831 k( 84) = ( 0.5000000 -0.0354543 -0.3150070), wk = 0.0022831 k( 85) = ( 0.5000000 -0.0296522 -0.3224819), wk = 0.0022831 k( 86) = ( 0.5000000 -0.0238500 -0.3299568), wk = 0.0022831 k( 87) = ( 0.5000000 -0.0180479 -0.3374317), wk = 0.0022831 k( 88) = ( 0.5000000 -0.0122457 -0.3449066), wk = 0.0022831 k( 89) = ( 0.5000000 -0.0064436 -0.3523815), wk = 0.0022831 k( 90) = ( 0.5000000 -0.0006414 -0.3598564), wk = 0.0022831 k( 91) = ( 0.5000000 0.0051607 -0.3673313), wk = 0.0022831 k( 92) = ( 0.5000000 0.0109628 -0.3748061), wk = 0.0022831 k( 93) = ( 0.5000000 0.0167650 -0.3822810), wk = 0.0022831 k( 94) = ( 0.5000000 0.0225671 -0.3897559), wk = 0.0022831 k( 95) = ( 0.5000000 0.0283693 -0.3972308), wk = 0.0022831 k( 96) = ( 0.5000000 0.0341714 -0.4047057), wk = 0.0022831 k( 97) = ( 0.5000000 0.0399736 -0.4121806), wk = 0.0022831 k( 98) = ( 0.5000000 0.0457757 -0.4196555), wk = 0.0022831 k( 99) = ( 0.5000000 0.0515778 -0.4271303), wk = 0.0022831 k( 100) = ( 0.5000000 0.0573800 -0.4346052), wk = 0.0022831 k( 101) = ( 0.5000000 0.0631821 -0.4420801), wk = 0.0022831 k( 102) = ( 0.5000000 0.0689843 -0.4495550), wk = 0.0022831 k( 103) = ( 0.5000000 0.0747864 -0.4570299), wk = 0.0022831 k( 104) = ( 0.5000000 0.0805886 -0.4645048), wk = 0.0022831 k( 105) = ( 0.5000000 0.0863907 -0.4719797), wk = 0.0022831 k( 106) = ( 0.5000000 0.0921928 -0.4794546), wk = 0.0022831 k( 107) = ( 0.5000000 0.0979950 -0.4869294), wk = 0.0022831 k( 108) = ( 0.5000000 0.1037971 -0.4944043), wk = 0.0022831 k( 109) = ( 0.5000000 0.1095993 -0.5018792), wk = 0.0022831 k( 110) = ( 0.5000000 0.1154014 -0.5093541), wk = 0.0022831 k( 111) = ( 0.5000000 0.1212036 -0.5168290), wk = 0.0022831 k( 112) = ( 0.5000000 0.1270057 -0.5243039), wk = 0.0022831 k( 113) = ( 0.5000000 0.1328078 -0.5317788), wk = 0.0022831 k( 114) = ( 0.5000000 0.1386100 -0.5392537), wk = 0.0022831 k( 115) = ( 0.5000000 0.1444121 -0.5467285), wk = 0.0022831 k( 116) = ( 0.6987427 0.2854947 0.0042895), wk = 0.0022831 k( 117) = ( 0.6933713 0.2873715 0.0116198), wk = 0.0022831 k( 118) = ( 0.6879998 0.2892483 0.0189500), wk = 0.0022831 k( 119) = ( 0.6826284 0.2911252 0.0262803), wk = 0.0022831 k( 120) = ( 0.6772570 0.2930020 0.0336105), wk = 0.0022831 k( 121) = ( 0.6718856 0.2948788 0.0409408), wk = 0.0022831 k( 122) = ( 0.6665142 0.2967557 0.0482710), wk = 0.0022831 k( 123) = ( 0.6611427 0.2986325 0.0556013), wk = 0.0022831 k( 124) = ( 0.6557713 0.3005094 0.0629316), wk = 0.0022831 k( 125) = ( 0.6503999 0.3023862 0.0702618), wk = 0.0022831 k( 126) = ( 0.6450285 0.3042630 0.0775921), wk = 0.0022831 k( 127) = ( 0.6396570 0.3061399 0.0849223), wk = 0.0022831 k( 128) = ( 0.6342856 0.3080167 0.0922526), wk = 0.0022831 k( 129) = ( 0.6289142 0.3098935 0.0995828), wk = 0.0022831 k( 130) = ( 0.6235428 0.3117704 0.1069131), wk = 0.0022831 k( 131) = ( 0.6181713 0.3136472 0.1142434), wk = 0.0022831 k( 132) = ( 0.6127999 0.3155241 0.1215736), wk = 0.0022831 k( 133) = ( 0.6074285 0.3174009 0.1289039), wk = 0.0022831 k( 134) = ( 0.6020571 0.3192777 0.1362341), wk = 0.0022831 k( 135) = ( 0.5966856 0.3211546 0.1435644), wk = 0.0022831 k( 136) = ( 0.5913142 0.3230314 0.1508947), wk = 0.0022831 k( 137) = ( 0.5859428 0.3249082 0.1582249), wk = 0.0022831 k( 138) = ( 0.5805714 0.3267851 0.1655552), wk = 0.0022831 k( 139) = ( 0.5751999 0.3286619 0.1728854), wk = 0.0022831 k( 140) = ( 0.5698285 0.3305387 0.1802157), wk = 0.0022831 k( 141) = ( 0.5644571 0.3324156 0.1875459), wk = 0.0022831 k( 142) = ( 0.5590857 0.3342924 0.1948762), wk = 0.0022831 k( 143) = ( 0.5537142 0.3361693 0.2022065), wk = 0.0022831 k( 144) = ( 0.5483428 0.3380461 0.2095367), wk = 0.0022831 k( 145) = ( 0.5429714 0.3399229 0.2168670), wk = 0.0022831 k( 146) = ( 0.5376000 0.3417998 0.2241972), wk = 0.0022831 k( 147) = ( 0.5322286 0.3436766 0.2315275), wk = 0.0022831 k( 148) = ( 0.5268571 0.3455534 0.2388577), wk = 0.0022831 k( 149) = ( 0.5214857 0.3474303 0.2461880), wk = 0.0022831 k( 150) = ( 0.5161143 0.3493071 0.2535183), wk = 0.0022831 k( 151) = ( 0.5107428 0.3511840 0.2608485), wk = 0.0022831 k( 152) = ( 0.5053714 0.3530608 0.2681788), wk = 0.0022831 k( 153) = ( 0.5000000 0.3549376 0.2755090), wk = 0.0022831 k( 154) = ( 0.5000000 0.3549376 0.2755090), wk = 0.0022831 k( 155) = ( 0.4929577 0.3499385 0.2716286), wk = 0.0022831 k( 156) = ( 0.4859155 0.3449394 0.2677482), wk = 0.0022831 k( 157) = ( 0.4788732 0.3399403 0.2638678), wk = 0.0022831 k( 158) = ( 0.4718310 0.3349411 0.2599874), wk = 0.0022831 k( 159) = ( 0.4647887 0.3299420 0.2561070), wk = 0.0022831 k( 160) = ( 0.4577465 0.3249429 0.2522266), wk = 0.0022831 k( 161) = ( 0.4507042 0.3199438 0.2483462), wk = 0.0022831 k( 162) = ( 0.4436620 0.3149447 0.2444658), wk = 0.0022831 k( 163) = ( 0.4366197 0.3099455 0.2405853), wk = 0.0022831 k( 164) = ( 0.4295775 0.3049464 0.2367049), wk = 0.0022831 k( 165) = ( 0.4225352 0.2999473 0.2328245), wk = 0.0022831 k( 166) = ( 0.4154930 0.2949482 0.2289441), wk = 0.0022831 k( 167) = ( 0.4084507 0.2899490 0.2250637), wk = 0.0022831 k( 168) = ( 0.4014085 0.2849499 0.2211833), wk = 0.0022831 k( 169) = ( 0.3943662 0.2799508 0.2173029), wk = 0.0022831 k( 170) = ( 0.3873239 0.2749517 0.2134225), wk = 0.0022831 k( 171) = ( 0.3802817 0.2699526 0.2095421), wk = 0.0022831 k( 172) = ( 0.3732394 0.2649534 0.2056617), wk = 0.0022831 k( 173) = ( 0.3661972 0.2599543 0.2017813), wk = 0.0022831 k( 174) = ( 0.3591549 0.2549552 0.1979009), wk = 0.0022831 k( 175) = ( 0.3521127 0.2499561 0.1940204), wk = 0.0022831 k( 176) = ( 0.3450704 0.2449570 0.1901400), wk = 0.0022831 k( 177) = ( 0.3380282 0.2399578 0.1862596), wk = 0.0022831 k( 178) = ( 0.3309859 0.2349587 0.1823792), wk = 0.0022831 k( 179) = ( 0.3239437 0.2299596 0.1784988), wk = 0.0022831 k( 180) = ( 0.3169014 0.2249605 0.1746184), wk = 0.0022831 k( 181) = ( 0.3098592 0.2199613 0.1707380), wk = 0.0022831 k( 182) = ( 0.3028169 0.2149622 0.1668576), wk = 0.0022831 k( 183) = ( 0.2957746 0.2099631 0.1629772), wk = 0.0022831 k( 184) = ( 0.2887324 0.2049640 0.1590968), wk = 0.0022831 k( 185) = ( 0.2816901 0.1999649 0.1552164), wk = 0.0022831 k( 186) = ( 0.2746479 0.1949657 0.1513359), wk = 0.0022831 k( 187) = ( 0.2676056 0.1899666 0.1474555), wk = 0.0022831 k( 188) = ( 0.2605634 0.1849675 0.1435751), wk = 0.0022831 k( 189) = ( 0.2535211 0.1799684 0.1396947), wk = 0.0022831 k( 190) = ( 0.2464789 0.1749693 0.1358143), wk = 0.0022831 k( 191) = ( 0.2394366 0.1699701 0.1319339), wk = 0.0022831 k( 192) = ( 0.2323944 0.1649710 0.1280535), wk = 0.0022831 k( 193) = ( 0.2253521 0.1599719 0.1241731), wk = 0.0022831 k( 194) = ( 0.2183099 0.1549728 0.1202927), wk = 0.0022831 k( 195) = ( 0.2112676 0.1499737 0.1164123), wk = 0.0022831 k( 196) = ( 0.2042253 0.1449745 0.1125319), wk = 0.0022831 k( 197) = ( 0.1971831 0.1399754 0.1086514), wk = 0.0022831 k( 198) = ( 0.1901409 0.1349763 0.1047710), wk = 0.0022831 k( 199) = ( 0.1830986 0.1299772 0.1008906), wk = 0.0022831 k( 200) = ( 0.1760563 0.1249780 0.0970102), wk = 0.0022831 k( 201) = ( 0.1690141 0.1199789 0.0931298), wk = 0.0022831 k( 202) = ( 0.1619718 0.1149798 0.0892494), wk = 0.0022831 k( 203) = ( 0.1549296 0.1099807 0.0853690), wk = 0.0022831 k( 204) = ( 0.1478873 0.1049816 0.0814886), wk = 0.0022831 k( 205) = ( 0.1408451 0.0999824 0.0776082), wk = 0.0022831 k( 206) = ( 0.1338028 0.0949833 0.0737278), wk = 0.0022831 k( 207) = ( 0.1267606 0.0899842 0.0698474), wk = 0.0022831 k( 208) = ( 0.1197183 0.0849851 0.0659670), wk = 0.0022831 k( 209) = ( 0.1126761 0.0799859 0.0620865), wk = 0.0022831 k( 210) = ( 0.1056338 0.0749868 0.0582061), wk = 0.0022831 k( 211) = ( 0.0985916 0.0699877 0.0543257), wk = 0.0022831 k( 212) = ( 0.0915493 0.0649886 0.0504453), wk = 0.0022831 k( 213) = ( 0.0845070 0.0599895 0.0465649), wk = 0.0022831 k( 214) = ( 0.0774648 0.0549903 0.0426845), wk = 0.0022831 k( 215) = ( 0.0704225 0.0499912 0.0388041), wk = 0.0022831 k( 216) = ( 0.0633803 0.0449921 0.0349237), wk = 0.0022831 k( 217) = ( 0.0563380 0.0399930 0.0310433), wk = 0.0022831 k( 218) = ( 0.0492958 0.0349938 0.0271629), wk = 0.0022831 k( 219) = ( 0.0422535 0.0299947 0.0232825), wk = 0.0022831 k( 220) = ( 0.0352113 0.0249956 0.0194020), wk = 0.0022831 k( 221) = ( 0.0281690 0.0199965 0.0155216), wk = 0.0022831 k( 222) = ( 0.0211268 0.0149974 0.0116412), wk = 0.0022831 k( 223) = ( 0.0140845 0.0099982 0.0077608), wk = 0.0022831 k( 224) = ( 0.0070422 0.0049991 0.0038804), wk = 0.0022831 k( 225) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 226) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 227) = ( 0.0054881 -0.0019176 -0.0074894), wk = 0.0022831 k( 228) = ( 0.0109761 -0.0038352 -0.0149789), wk = 0.0022831 k( 229) = ( 0.0164642 -0.0057528 -0.0224683), wk = 0.0022831 k( 230) = ( 0.0219522 -0.0076704 -0.0299577), wk = 0.0022831 k( 231) = ( 0.0274403 -0.0095880 -0.0374472), wk = 0.0022831 k( 232) = ( 0.0329284 -0.0115056 -0.0449366), wk = 0.0022831 k( 233) = ( 0.0384164 -0.0134231 -0.0524260), wk = 0.0022831 k( 234) = ( 0.0439045 -0.0153407 -0.0599155), wk = 0.0022831 k( 235) = ( 0.0493926 -0.0172583 -0.0674049), wk = 0.0022831 k( 236) = ( 0.0548806 -0.0191759 -0.0748943), wk = 0.0022831 k( 237) = ( 0.0603687 -0.0210935 -0.0823838), wk = 0.0022831 k( 238) = ( 0.0658568 -0.0230111 -0.0898732), wk = 0.0022831 k( 239) = ( 0.0713448 -0.0249287 -0.0973626), wk = 0.0022831 k( 240) = ( 0.0768329 -0.0268463 -0.1048520), wk = 0.0022831 k( 241) = ( 0.0823210 -0.0287639 -0.1123415), wk = 0.0022831 k( 242) = ( 0.0878090 -0.0306815 -0.1198309), wk = 0.0022831 k( 243) = ( 0.0932971 -0.0325991 -0.1273203), wk = 0.0022831 k( 244) = ( 0.0987852 -0.0345167 -0.1348098), wk = 0.0022831 k( 245) = ( 0.1042732 -0.0364343 -0.1422992), wk = 0.0022831 k( 246) = ( 0.1097613 -0.0383518 -0.1497886), wk = 0.0022831 k( 247) = ( 0.1152493 -0.0402694 -0.1572781), wk = 0.0022831 k( 248) = ( 0.1207374 -0.0421870 -0.1647675), wk = 0.0022831 k( 249) = ( 0.1262255 -0.0441046 -0.1722569), wk = 0.0022831 k( 250) = ( 0.1317135 -0.0460222 -0.1797464), wk = 0.0022831 k( 251) = ( 0.1372016 -0.0479398 -0.1872358), wk = 0.0022831 k( 252) = ( 0.1426897 -0.0498574 -0.1947252), wk = 0.0022831 k( 253) = ( 0.1481777 -0.0517750 -0.2022147), wk = 0.0022831 k( 254) = ( 0.1536658 -0.0536926 -0.2097041), wk = 0.0022831 k( 255) = ( 0.1591539 -0.0556102 -0.2171935), wk = 0.0022831 k( 256) = ( 0.1646419 -0.0575278 -0.2246830), wk = 0.0022831 k( 257) = ( 0.1701300 -0.0594454 -0.2321724), wk = 0.0022831 k( 258) = ( 0.1756180 -0.0613630 -0.2396618), wk = 0.0022831 k( 259) = ( 0.1811061 -0.0632805 -0.2471513), wk = 0.0022831 k( 260) = ( 0.1865942 -0.0651981 -0.2546407), wk = 0.0022831 k( 261) = ( 0.1920822 -0.0671157 -0.2621301), wk = 0.0022831 k( 262) = ( 0.1975703 -0.0690333 -0.2696196), wk = 0.0022831 k( 263) = ( 0.2030584 -0.0709509 -0.2771090), wk = 0.0022831 k( 264) = ( 0.2085464 -0.0728685 -0.2845984), wk = 0.0022831 k( 265) = ( 0.2140345 -0.0747861 -0.2920878), wk = 0.0022831 k( 266) = ( 0.2195226 -0.0767037 -0.2995773), wk = 0.0022831 k( 267) = ( 0.2250106 -0.0786213 -0.3070667), wk = 0.0022831 k( 268) = ( 0.2304987 -0.0805389 -0.3145561), wk = 0.0022831 k( 269) = ( 0.2359867 -0.0824565 -0.3220456), wk = 0.0022831 k( 270) = ( 0.2414748 -0.0843741 -0.3295350), wk = 0.0022831 k( 271) = ( 0.2469629 -0.0862917 -0.3370244), wk = 0.0022831 k( 272) = ( 0.2524509 -0.0882092 -0.3445139), wk = 0.0022831 k( 273) = ( 0.2579390 -0.0901268 -0.3520033), wk = 0.0022831 k( 274) = ( 0.2634271 -0.0920444 -0.3594927), wk = 0.0022831 k( 275) = ( 0.2689151 -0.0939620 -0.3669822), wk = 0.0022831 k( 276) = ( 0.2744032 -0.0958796 -0.3744716), wk = 0.0022831 k( 277) = ( 0.2798912 -0.0977972 -0.3819610), wk = 0.0022831 k( 278) = ( 0.2853793 -0.0997148 -0.3894505), wk = 0.0022831 k( 279) = ( 0.2908674 -0.1016324 -0.3969399), wk = 0.0022831 k( 280) = ( 0.2963554 -0.1035500 -0.4044293), wk = 0.0022831 k( 281) = ( 0.3018435 -0.1054676 -0.4119188), wk = 0.0022831 k( 282) = ( 0.3073316 -0.1073852 -0.4194082), wk = 0.0022831 k( 283) = ( 0.3128196 -0.1093028 -0.4268976), wk = 0.0022831 k( 284) = ( 0.3183077 -0.1112204 -0.4343871), wk = 0.0022831 k( 285) = ( 0.3237958 -0.1131380 -0.4418765), wk = 0.0022831 k( 286) = ( 0.3292838 -0.1150555 -0.4493659), wk = 0.0022831 k( 287) = ( 0.3347719 -0.1169731 -0.4568554), wk = 0.0022831 k( 288) = ( 0.3402599 -0.1188907 -0.4643448), wk = 0.0022831 k( 289) = ( 0.3457480 -0.1208083 -0.4718342), wk = 0.0022831 k( 290) = ( 0.3512361 -0.1227259 -0.4793237), wk = 0.0022831 k( 291) = ( 0.3567241 -0.1246435 -0.4868131), wk = 0.0022831 k( 292) = ( 0.3622122 -0.1265611 -0.4943025), wk = 0.0022831 k( 293) = ( 0.3677003 -0.1284787 -0.5017920), wk = 0.0022831 k( 294) = ( 0.3731883 -0.1303963 -0.5092814), wk = 0.0022831 k( 295) = ( 0.3786764 -0.1323139 -0.5167708), wk = 0.0022831 k( 296) = ( 0.3841645 -0.1342315 -0.5242602), wk = 0.0022831 k( 297) = ( 0.3896525 -0.1361491 -0.5317497), wk = 0.0022831 k( 298) = ( 0.3951406 -0.1380667 -0.5392391), wk = 0.0022831 k( 299) = ( 0.4006286 -0.1399842 -0.5467285), wk = 0.0022831 k( 300) = ( 0.5993713 0.2149534 -0.2712195), wk = 0.0022831 k( 301) = ( 0.5941413 0.2223210 -0.2712195), wk = 0.0022831 k( 302) = ( 0.5889112 0.2296886 -0.2712195), wk = 0.0022831 k( 303) = ( 0.5836811 0.2370562 -0.2712195), wk = 0.0022831 k( 304) = ( 0.5784511 0.2444238 -0.2712195), wk = 0.0022831 k( 305) = ( 0.5732210 0.2517913 -0.2712195), wk = 0.0022831 k( 306) = ( 0.5679909 0.2591589 -0.2712195), wk = 0.0022831 k( 307) = ( 0.5627608 0.2665265 -0.2712195), wk = 0.0022831 k( 308) = ( 0.5575308 0.2738941 -0.2712195), wk = 0.0022831 k( 309) = ( 0.5523007 0.2812617 -0.2712195), wk = 0.0022831 k( 310) = ( 0.5470706 0.2886293 -0.2712195), wk = 0.0022831 k( 311) = ( 0.5418406 0.2959969 -0.2712195), wk = 0.0022831 k( 312) = ( 0.5366105 0.3033645 -0.2712195), wk = 0.0022831 k( 313) = ( 0.5313804 0.3107321 -0.2712195), wk = 0.0022831 k( 314) = ( 0.5261504 0.3180997 -0.2712195), wk = 0.0022831 k( 315) = ( 0.5209203 0.3254673 -0.2712195), wk = 0.0022831 k( 316) = ( 0.5156902 0.3328349 -0.2712195), wk = 0.0022831 k( 317) = ( 0.5104601 0.3402025 -0.2712195), wk = 0.0022831 k( 318) = ( 0.5052301 0.3475700 -0.2712195), wk = 0.0022831 k( 319) = ( 0.5000000 0.3549376 -0.2712195), wk = 0.0022831 k( 320) = ( 0.5000000 0.3549376 -0.2712195), wk = 0.0022831 k( 321) = ( 0.5031054 0.3571420 -0.2626099), wk = 0.0022831 k( 322) = ( 0.5062107 0.3593465 -0.2540002), wk = 0.0022831 k( 323) = ( 0.5093161 0.3615509 -0.2453905), wk = 0.0022831 k( 324) = ( 0.5124214 0.3637553 -0.2367809), wk = 0.0022831 k( 325) = ( 0.5155268 0.3659597 -0.2281712), wk = 0.0022831 k( 326) = ( 0.5186321 0.3681641 -0.2195616), wk = 0.0022831 k( 327) = ( 0.5217375 0.3703685 -0.2109519), wk = 0.0022831 k( 328) = ( 0.5248428 0.3725729 -0.2023423), wk = 0.0022831 k( 329) = ( 0.5279482 0.3747774 -0.1937326), wk = 0.0022831 k( 330) = ( 0.5310535 0.3769818 -0.1851229), wk = 0.0022831 k( 331) = ( 0.5341589 0.3791862 -0.1765133), wk = 0.0022831 k( 332) = ( 0.5372643 0.3813906 -0.1679036), wk = 0.0022831 k( 333) = ( 0.5403696 0.3835950 -0.1592940), wk = 0.0022831 k( 334) = ( 0.5434750 0.3857994 -0.1506843), wk = 0.0022831 k( 335) = ( 0.5465803 0.3880038 -0.1420747), wk = 0.0022831 k( 336) = ( 0.5496857 0.3902083 -0.1334650), wk = 0.0022831 k( 337) = ( 0.5527910 0.3924127 -0.1248553), wk = 0.0022831 k( 338) = ( 0.5558964 0.3946171 -0.1162457), wk = 0.0022831 k( 339) = ( 0.5590017 0.3968215 -0.1076360), wk = 0.0022831 k( 340) = ( 0.5621071 0.3990259 -0.0990264), wk = 0.0022831 k( 341) = ( 0.5652124 0.4012303 -0.0904167), wk = 0.0022831 k( 342) = ( 0.5683178 0.4034347 -0.0818071), wk = 0.0022831 k( 343) = ( 0.5714232 0.4056392 -0.0731974), wk = 0.0022831 k( 344) = ( 0.5745285 0.4078436 -0.0645877), wk = 0.0022831 k( 345) = ( 0.5776339 0.4100480 -0.0559781), wk = 0.0022831 k( 346) = ( 0.5807392 0.4122524 -0.0473684), wk = 0.0022831 k( 347) = ( 0.5838446 0.4144568 -0.0387588), wk = 0.0022831 k( 348) = ( 0.5869499 0.4166612 -0.0301491), wk = 0.0022831 k( 349) = ( 0.5900553 0.4188657 -0.0215395), wk = 0.0022831 k( 350) = ( 0.5931606 0.4210701 -0.0129298), wk = 0.0022831 k( 351) = ( 0.5962660 0.4232745 -0.0043201), wk = 0.0022831 k( 352) = ( 0.5993713 0.4254789 0.0042895), wk = 0.0022831 k( 353) = ( 0.5993713 0.4254789 0.0042895), wk = 0.0022831 k( 354) = ( 0.5962660 0.4232745 0.0127651), wk = 0.0022831 k( 355) = ( 0.5931606 0.4210701 0.0212407), wk = 0.0022831 k( 356) = ( 0.5900553 0.4188657 0.0297163), wk = 0.0022831 k( 357) = ( 0.5869499 0.4166612 0.0381920), wk = 0.0022831 k( 358) = ( 0.5838446 0.4144568 0.0466676), wk = 0.0022831 k( 359) = ( 0.5807392 0.4122524 0.0551432), wk = 0.0022831 k( 360) = ( 0.5776339 0.4100480 0.0636188), wk = 0.0022831 k( 361) = ( 0.5745285 0.4078436 0.0720944), wk = 0.0022831 k( 362) = ( 0.5714232 0.4056392 0.0805700), wk = 0.0022831 k( 363) = ( 0.5683178 0.4034347 0.0890456), wk = 0.0022831 k( 364) = ( 0.5652124 0.4012303 0.0975212), wk = 0.0022831 k( 365) = ( 0.5621071 0.3990259 0.1059968), wk = 0.0022831 k( 366) = ( 0.5590017 0.3968215 0.1144724), wk = 0.0022831 k( 367) = ( 0.5558964 0.3946171 0.1229481), wk = 0.0022831 k( 368) = ( 0.5527910 0.3924127 0.1314237), wk = 0.0022831 k( 369) = ( 0.5496857 0.3902083 0.1398993), wk = 0.0022831 k( 370) = ( 0.5465803 0.3880038 0.1483749), wk = 0.0022831 k( 371) = ( 0.5434750 0.3857994 0.1568505), wk = 0.0022831 k( 372) = ( 0.5403696 0.3835950 0.1653261), wk = 0.0022831 k( 373) = ( 0.5372643 0.3813906 0.1738017), wk = 0.0022831 k( 374) = ( 0.5341589 0.3791862 0.1822773), wk = 0.0022831 k( 375) = ( 0.5310535 0.3769818 0.1907529), wk = 0.0022831 k( 376) = ( 0.5279482 0.3747774 0.1992285), wk = 0.0022831 k( 377) = ( 0.5248428 0.3725729 0.2077041), wk = 0.0022831 k( 378) = ( 0.5217375 0.3703685 0.2161798), wk = 0.0022831 k( 379) = ( 0.5186321 0.3681641 0.2246554), wk = 0.0022831 k( 380) = ( 0.5155268 0.3659597 0.2331310), wk = 0.0022831 k( 381) = ( 0.5124214 0.3637553 0.2416066), wk = 0.0022831 k( 382) = ( 0.5093161 0.3615509 0.2500822), wk = 0.0022831 k( 383) = ( 0.5062107 0.3593465 0.2585578), wk = 0.0022831 k( 384) = ( 0.5031054 0.3571420 0.2670334), wk = 0.0022831 k( 385) = ( 0.5000000 0.3549376 0.2755090), wk = 0.0022831 k( 386) = ( 0.5000000 -0.1747057 -0.1356098), wk = 0.0022831 k( 387) = ( 0.5038220 -0.1678800 -0.1303115), wk = 0.0022831 k( 388) = ( 0.5076439 -0.1610543 -0.1250133), wk = 0.0022831 k( 389) = ( 0.5114659 -0.1542286 -0.1197150), wk = 0.0022831 k( 390) = ( 0.5152879 -0.1474028 -0.1144168), wk = 0.0022831 k( 391) = ( 0.5191099 -0.1405771 -0.1091185), wk = 0.0022831 k( 392) = ( 0.5229318 -0.1337514 -0.1038203), wk = 0.0022831 k( 393) = ( 0.5267538 -0.1269257 -0.0985220), wk = 0.0022831 k( 394) = ( 0.5305758 -0.1200999 -0.0932238), wk = 0.0022831 k( 395) = ( 0.5343978 -0.1132742 -0.0879255), wk = 0.0022831 k( 396) = ( 0.5382197 -0.1064485 -0.0826273), wk = 0.0022831 k( 397) = ( 0.5420417 -0.0996228 -0.0773290), wk = 0.0022831 k( 398) = ( 0.5458637 -0.0927970 -0.0720307), wk = 0.0022831 k( 399) = ( 0.5496857 -0.0859713 -0.0667325), wk = 0.0022831 k( 400) = ( 0.5535077 -0.0791456 -0.0614342), wk = 0.0022831 k( 401) = ( 0.5573296 -0.0723199 -0.0561360), wk = 0.0022831 k( 402) = ( 0.5611516 -0.0654942 -0.0508378), wk = 0.0022831 k( 403) = ( 0.5649736 -0.0586684 -0.0455395), wk = 0.0022831 k( 404) = ( 0.5687956 -0.0518427 -0.0402412), wk = 0.0022831 k( 405) = ( 0.5726175 -0.0450170 -0.0349430), wk = 0.0022831 k( 406) = ( 0.5764395 -0.0381913 -0.0296447), wk = 0.0022831 k( 407) = ( 0.5802615 -0.0313655 -0.0243465), wk = 0.0022831 k( 408) = ( 0.5840834 -0.0245398 -0.0190482), wk = 0.0022831 k( 409) = ( 0.5879054 -0.0177141 -0.0137500), wk = 0.0022831 k( 410) = ( 0.5917274 -0.0108884 -0.0084517), wk = 0.0022831 k( 411) = ( 0.5955494 -0.0040626 -0.0031535), wk = 0.0022831 k( 412) = ( 0.5993713 0.0027631 0.0021448), wk = 0.0022831 k( 413) = ( 0.6031933 0.0095888 0.0074430), wk = 0.0022831 k( 414) = ( 0.6070153 0.0164145 0.0127413), wk = 0.0022831 k( 415) = ( 0.6108373 0.0232403 0.0180395), wk = 0.0022831 k( 416) = ( 0.6146592 0.0300660 0.0233378), wk = 0.0022831 k( 417) = ( 0.6184812 0.0368917 0.0286360), wk = 0.0022831 k( 418) = ( 0.6223032 0.0437174 0.0339343), wk = 0.0022831 k( 419) = ( 0.6261252 0.0505431 0.0392325), wk = 0.0022831 k( 420) = ( 0.6299472 0.0573689 0.0445308), wk = 0.0022831 k( 421) = ( 0.6337691 0.0641946 0.0498290), wk = 0.0022831 k( 422) = ( 0.6375911 0.0710203 0.0551273), wk = 0.0022831 k( 423) = ( 0.6414131 0.0778460 0.0604255), wk = 0.0022831 k( 424) = ( 0.6452351 0.0846718 0.0657238), wk = 0.0022831 k( 425) = ( 0.6490570 0.0914975 0.0710220), wk = 0.0022831 k( 426) = ( 0.6528790 0.0983232 0.0763203), wk = 0.0022831 k( 427) = ( 0.6567010 0.1051489 0.0816185), wk = 0.0022831 k( 428) = ( 0.6605230 0.1119747 0.0869168), wk = 0.0022831 k( 429) = ( 0.6643449 0.1188004 0.0922150), wk = 0.0022831 k( 430) = ( 0.6681669 0.1256261 0.0975133), wk = 0.0022831 k( 431) = ( 0.6719889 0.1324518 0.1028115), wk = 0.0022831 k( 432) = ( 0.6758108 0.1392776 0.1081098), wk = 0.0022831 k( 433) = ( 0.6796328 0.1461033 0.1134080), wk = 0.0022831 k( 434) = ( 0.6834548 0.1529290 0.1187063), wk = 0.0022831 k( 435) = ( 0.6872768 0.1597547 0.1240045), wk = 0.0022831 k( 436) = ( 0.6910987 0.1665804 0.1293028), wk = 0.0022831 k( 437) = ( 0.6949207 0.1734062 0.1346010), wk = 0.0022831 k( 438) = ( 0.6987427 0.1802319 0.1398993), wk = 0.0022831 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 2) = ( 0.0086207 -0.0000000 -0.0000000), wk = 0.0022831 k( 3) = ( 0.0172414 -0.0000000 -0.0000000), wk = 0.0022831 k( 4) = ( 0.0258621 -0.0000000 -0.0000000), wk = 0.0022831 k( 5) = ( 0.0344828 -0.0000000 -0.0000000), wk = 0.0022831 k( 6) = ( 0.0431035 -0.0000000 0.0000000), wk = 0.0022831 k( 7) = ( 0.0517241 -0.0000000 -0.0000000), wk = 0.0022831 k( 8) = ( 0.0603448 -0.0000000 0.0000000), wk = 0.0022831 k( 9) = ( 0.0689655 -0.0000000 -0.0000000), wk = 0.0022831 k( 10) = ( 0.0775862 -0.0000000 0.0000000), wk = 0.0022831 k( 11) = ( 0.0862069 -0.0000000 0.0000000), wk = 0.0022831 k( 12) = ( 0.0948276 -0.0000000 0.0000000), wk = 0.0022831 k( 13) = ( 0.1034483 -0.0000000 -0.0000000), wk = 0.0022831 k( 14) = ( 0.1120690 -0.0000000 0.0000000), wk = 0.0022831 k( 15) = ( 0.1206897 -0.0000000 0.0000000), wk = 0.0022831 k( 16) = ( 0.1293103 -0.0000000 -0.0000000), wk = 0.0022831 k( 17) = ( 0.1379310 -0.0000000 0.0000000), wk = 0.0022831 k( 18) = ( 0.1465517 -0.0000000 -0.0000000), wk = 0.0022831 k( 19) = ( 0.1551724 -0.0000000 0.0000000), wk = 0.0022831 k( 20) = ( 0.1637931 -0.0000000 -0.0000000), wk = 0.0022831 k( 21) = ( 0.1724138 -0.0000000 0.0000000), wk = 0.0022831 k( 22) = ( 0.1810345 -0.0000000 -0.0000000), wk = 0.0022831 k( 23) = ( 0.1896552 -0.0000000 0.0000000), wk = 0.0022831 k( 24) = ( 0.1982759 -0.0000000 -0.0000000), wk = 0.0022831 k( 25) = ( 0.2068966 -0.0000000 0.0000000), wk = 0.0022831 k( 26) = ( 0.2155172 -0.0000000 0.0000000), wk = 0.0022831 k( 27) = ( 0.2241379 -0.0000000 -0.0000000), wk = 0.0022831 k( 28) = ( 0.2327586 -0.0000000 -0.0000000), wk = 0.0022831 k( 29) = ( 0.2413793 -0.0000000 -0.0000000), wk = 0.0022831 k( 30) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0022831 k( 31) = ( 0.2586207 -0.0000000 -0.0000000), wk = 0.0022831 k( 32) = ( 0.2672414 -0.0000000 -0.0000000), wk = 0.0022831 k( 33) = ( 0.2758621 -0.0000000 -0.0000000), wk = 0.0022831 k( 34) = ( 0.2844828 -0.0000000 0.0000000), wk = 0.0022831 k( 35) = ( 0.2931034 -0.0000000 -0.0000000), wk = 0.0022831 k( 36) = ( 0.3017241 -0.0000000 -0.0000000), wk = 0.0022831 k( 37) = ( 0.3103448 -0.0000000 -0.0000000), wk = 0.0022831 k( 38) = ( 0.3189655 -0.0000000 -0.0000000), wk = 0.0022831 k( 39) = ( 0.3275862 -0.0000000 -0.0000000), wk = 0.0022831 k( 40) = ( 0.3362069 -0.0000000 -0.0000000), wk = 0.0022831 k( 41) = ( 0.3448276 -0.0000000 -0.0000000), wk = 0.0022831 k( 42) = ( 0.3534483 -0.0000000 -0.0000000), wk = 0.0022831 k( 43) = ( 0.3620690 -0.0000000 0.0000000), wk = 0.0022831 k( 44) = ( 0.3706897 -0.0000000 0.0000000), wk = 0.0022831 k( 45) = ( 0.3793103 -0.0000000 0.0000000), wk = 0.0022831 k( 46) = ( 0.3879310 -0.0000000 -0.0000000), wk = 0.0022831 k( 47) = ( 0.3965517 -0.0000000 -0.0000000), wk = 0.0022831 k( 48) = ( 0.4051724 -0.0000000 0.0000000), wk = 0.0022831 k( 49) = ( 0.4137931 -0.0000000 0.0000000), wk = 0.0022831 k( 50) = ( 0.4224138 -0.0000000 -0.0000000), wk = 0.0022831 k( 51) = ( 0.4310345 -0.0000000 0.0000000), wk = 0.0022831 k( 52) = ( 0.4396552 -0.0000000 0.0000000), wk = 0.0022831 k( 53) = ( 0.4482759 -0.0000000 -0.0000000), wk = 0.0022831 k( 54) = ( 0.4568966 -0.0000000 0.0000000), wk = 0.0022831 k( 55) = ( 0.4655172 -0.0000000 -0.0000000), wk = 0.0022831 k( 56) = ( 0.4741379 -0.0000000 0.0000000), wk = 0.0022831 k( 57) = ( 0.4827586 -0.0000000 -0.0000000), wk = 0.0022831 k( 58) = ( 0.4913793 -0.0000000 -0.0000000), wk = 0.0022831 k( 59) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0022831 k( 60) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0022831 k( 61) = ( 0.5000000 0.0054774 -0.0054774), wk = 0.0022831 k( 62) = ( 0.5000000 0.0109548 -0.0109548), wk = 0.0022831 k( 63) = ( 0.5000000 0.0164322 -0.0164322), wk = 0.0022831 k( 64) = ( 0.5000000 0.0219096 -0.0219096), wk = 0.0022831 k( 65) = ( 0.5000000 0.0273870 -0.0273870), wk = 0.0022831 k( 66) = ( 0.5000000 0.0328644 -0.0328644), wk = 0.0022831 k( 67) = ( 0.5000000 0.0383418 -0.0383418), wk = 0.0022831 k( 68) = ( 0.5000000 0.0438192 -0.0438192), wk = 0.0022831 k( 69) = ( 0.5000000 0.0492966 -0.0492966), wk = 0.0022831 k( 70) = ( 0.5000000 0.0547740 -0.0547741), wk = 0.0022831 k( 71) = ( 0.5000000 0.0602515 -0.0602515), wk = 0.0022831 k( 72) = ( 0.5000000 0.0657289 -0.0657289), wk = 0.0022831 k( 73) = ( 0.5000000 0.0712063 -0.0712063), wk = 0.0022831 k( 74) = ( 0.5000000 0.0766837 -0.0766837), wk = 0.0022831 k( 75) = ( 0.5000000 0.0821611 -0.0821611), wk = 0.0022831 k( 76) = ( 0.5000000 0.0876385 -0.0876385), wk = 0.0022831 k( 77) = ( 0.5000000 0.0931159 -0.0931159), wk = 0.0022831 k( 78) = ( 0.5000000 0.0985933 -0.0985933), wk = 0.0022831 k( 79) = ( 0.5000000 0.1040707 -0.1040707), wk = 0.0022831 k( 80) = ( 0.5000000 0.1095481 -0.1095481), wk = 0.0022831 k( 81) = ( 0.5000000 0.1150255 -0.1150255), wk = 0.0022831 k( 82) = ( 0.5000000 0.1205029 -0.1205029), wk = 0.0022831 k( 83) = ( 0.5000000 0.1259803 -0.1259803), wk = 0.0022831 k( 84) = ( 0.5000000 0.1314577 -0.1314577), wk = 0.0022831 k( 85) = ( 0.5000000 0.1369351 -0.1369351), wk = 0.0022831 k( 86) = ( 0.5000000 0.1424125 -0.1424125), wk = 0.0022831 k( 87) = ( 0.5000000 0.1478899 -0.1478899), wk = 0.0022831 k( 88) = ( 0.5000000 0.1533673 -0.1533673), wk = 0.0022831 k( 89) = ( 0.5000000 0.1588448 -0.1588448), wk = 0.0022831 k( 90) = ( 0.5000000 0.1643222 -0.1643222), wk = 0.0022831 k( 91) = ( 0.5000000 0.1697996 -0.1697996), wk = 0.0022831 k( 92) = ( 0.5000000 0.1752770 -0.1752770), wk = 0.0022831 k( 93) = ( 0.5000000 0.1807544 -0.1807544), wk = 0.0022831 k( 94) = ( 0.5000000 0.1862318 -0.1862318), wk = 0.0022831 k( 95) = ( 0.5000000 0.1917092 -0.1917092), wk = 0.0022831 k( 96) = ( 0.5000000 0.1971866 -0.1971866), wk = 0.0022831 k( 97) = ( 0.5000000 0.2026640 -0.2026640), wk = 0.0022831 k( 98) = ( 0.5000000 0.2081414 -0.2081414), wk = 0.0022831 k( 99) = ( 0.5000000 0.2136188 -0.2136188), wk = 0.0022831 k( 100) = ( 0.5000000 0.2190962 -0.2190962), wk = 0.0022831 k( 101) = ( 0.5000000 0.2245736 -0.2245736), wk = 0.0022831 k( 102) = ( 0.5000000 0.2300510 -0.2300510), wk = 0.0022831 k( 103) = ( 0.5000000 0.2355284 -0.2355284), wk = 0.0022831 k( 104) = ( 0.5000000 0.2410058 -0.2410058), wk = 0.0022831 k( 105) = ( 0.5000000 0.2464832 -0.2464832), wk = 0.0022831 k( 106) = ( 0.5000000 0.2519607 -0.2519607), wk = 0.0022831 k( 107) = ( 0.5000000 0.2574380 -0.2574380), wk = 0.0022831 k( 108) = ( 0.5000000 0.2629155 -0.2629155), wk = 0.0022831 k( 109) = ( 0.5000000 0.2683929 -0.2683929), wk = 0.0022831 k( 110) = ( 0.5000000 0.2738703 -0.2738703), wk = 0.0022831 k( 111) = ( 0.5000000 0.2793477 -0.2793477), wk = 0.0022831 k( 112) = ( 0.5000000 0.2848251 -0.2848251), wk = 0.0022831 k( 113) = ( 0.5000000 0.2903025 -0.2903025), wk = 0.0022831 k( 114) = ( 0.5000000 0.2957799 -0.2957799), wk = 0.0022831 k( 115) = ( 0.5000000 0.3012573 -0.3012573), wk = 0.0022831 k( 116) = ( 0.6987427 0.5000000 0.3012573), wk = 0.0022831 k( 117) = ( 0.6933713 0.5000000 0.3066287), wk = 0.0022831 k( 118) = ( 0.6879998 0.5000000 0.3120001), wk = 0.0022831 k( 119) = ( 0.6826284 0.5000000 0.3173716), wk = 0.0022831 k( 120) = ( 0.6772570 0.5000000 0.3227430), wk = 0.0022831 k( 121) = ( 0.6718856 0.5000000 0.3281144), wk = 0.0022831 k( 122) = ( 0.6665142 0.5000000 0.3334858), wk = 0.0022831 k( 123) = ( 0.6611427 0.5000000 0.3388573), wk = 0.0022831 k( 124) = ( 0.6557713 0.5000000 0.3442287), wk = 0.0022831 k( 125) = ( 0.6503999 0.5000000 0.3496001), wk = 0.0022831 k( 126) = ( 0.6450285 0.5000000 0.3549715), wk = 0.0022831 k( 127) = ( 0.6396570 0.5000000 0.3603430), wk = 0.0022831 k( 128) = ( 0.6342856 0.5000000 0.3657144), wk = 0.0022831 k( 129) = ( 0.6289142 0.5000000 0.3710858), wk = 0.0022831 k( 130) = ( 0.6235428 0.5000000 0.3764572), wk = 0.0022831 k( 131) = ( 0.6181713 0.5000000 0.3818287), wk = 0.0022831 k( 132) = ( 0.6127999 0.5000000 0.3872001), wk = 0.0022831 k( 133) = ( 0.6074285 0.5000000 0.3925715), wk = 0.0022831 k( 134) = ( 0.6020571 0.5000000 0.3979429), wk = 0.0022831 k( 135) = ( 0.5966856 0.5000000 0.4033144), wk = 0.0022831 k( 136) = ( 0.5913142 0.5000000 0.4086858), wk = 0.0022831 k( 137) = ( 0.5859428 0.5000000 0.4140572), wk = 0.0022831 k( 138) = ( 0.5805714 0.5000000 0.4194286), wk = 0.0022831 k( 139) = ( 0.5751999 0.5000000 0.4248001), wk = 0.0022831 k( 140) = ( 0.5698285 0.5000000 0.4301715), wk = 0.0022831 k( 141) = ( 0.5644571 0.5000000 0.4355429), wk = 0.0022831 k( 142) = ( 0.5590857 0.5000000 0.4409143), wk = 0.0022831 k( 143) = ( 0.5537142 0.5000000 0.4462858), wk = 0.0022831 k( 144) = ( 0.5483428 0.5000000 0.4516572), wk = 0.0022831 k( 145) = ( 0.5429714 0.5000000 0.4570286), wk = 0.0022831 k( 146) = ( 0.5376000 0.5000000 0.4624000), wk = 0.0022831 k( 147) = ( 0.5322286 0.5000000 0.4677714), wk = 0.0022831 k( 148) = ( 0.5268571 0.5000000 0.4731429), wk = 0.0022831 k( 149) = ( 0.5214857 0.5000000 0.4785143), wk = 0.0022831 k( 150) = ( 0.5161143 0.5000000 0.4838857), wk = 0.0022831 k( 151) = ( 0.5107428 0.5000000 0.4892571), wk = 0.0022831 k( 152) = ( 0.5053714 0.5000000 0.4946286), wk = 0.0022831 k( 153) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022831 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022831 k( 155) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0022831 k( 156) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0022831 k( 157) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0022831 k( 158) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0022831 k( 159) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0022831 k( 160) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0022831 k( 161) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0022831 k( 162) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0022831 k( 163) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0022831 k( 164) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0022831 k( 165) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0022831 k( 166) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0022831 k( 167) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0022831 k( 168) = ( 0.4014085 0.4014084 0.4014085), wk = 0.0022831 k( 169) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0022831 k( 170) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0022831 k( 171) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0022831 k( 172) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0022831 k( 173) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0022831 k( 174) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0022831 k( 175) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0022831 k( 176) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0022831 k( 177) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0022831 k( 178) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0022831 k( 179) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0022831 k( 180) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0022831 k( 181) = ( 0.3098592 0.3098592 0.3098592), wk = 0.0022831 k( 182) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0022831 k( 183) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0022831 k( 184) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0022831 k( 185) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0022831 k( 186) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0022831 k( 187) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0022831 k( 188) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0022831 k( 189) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0022831 k( 190) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0022831 k( 191) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0022831 k( 192) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0022831 k( 193) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0022831 k( 194) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0022831 k( 195) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0022831 k( 196) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0022831 k( 197) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0022831 k( 198) = ( 0.1901409 0.1901409 0.1901409), wk = 0.0022831 k( 199) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0022831 k( 200) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0022831 k( 201) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0022831 k( 202) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0022831 k( 203) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0022831 k( 204) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0022831 k( 205) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0022831 k( 206) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0022831 k( 207) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0022831 k( 208) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0022831 k( 209) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0022831 k( 210) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0022831 k( 211) = ( 0.0985916 0.0985916 0.0985916), wk = 0.0022831 k( 212) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0022831 k( 213) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0022831 k( 214) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0022831 k( 215) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0022831 k( 216) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0022831 k( 217) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0022831 k( 218) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0022831 k( 219) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0022831 k( 220) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0022831 k( 221) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0022831 k( 222) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0022831 k( 223) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0022831 k( 224) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0022831 k( 225) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 226) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022831 k( 227) = ( 0.0054881 -0.0000000 -0.0054881), wk = 0.0022831 k( 228) = ( 0.0109761 -0.0000000 -0.0109761), wk = 0.0022831 k( 229) = ( 0.0164642 -0.0000000 -0.0164642), wk = 0.0022831 k( 230) = ( 0.0219522 -0.0000000 -0.0219522), wk = 0.0022831 k( 231) = ( 0.0274403 -0.0000000 -0.0274403), wk = 0.0022831 k( 232) = ( 0.0329284 -0.0000000 -0.0329284), wk = 0.0022831 k( 233) = ( 0.0384164 -0.0000000 -0.0384164), wk = 0.0022831 k( 234) = ( 0.0439045 -0.0000000 -0.0439045), wk = 0.0022831 k( 235) = ( 0.0493926 -0.0000000 -0.0493926), wk = 0.0022831 k( 236) = ( 0.0548806 -0.0000000 -0.0548806), wk = 0.0022831 k( 237) = ( 0.0603687 -0.0000000 -0.0603687), wk = 0.0022831 k( 238) = ( 0.0658568 -0.0000000 -0.0658568), wk = 0.0022831 k( 239) = ( 0.0713448 -0.0000000 -0.0713448), wk = 0.0022831 k( 240) = ( 0.0768329 -0.0000000 -0.0768329), wk = 0.0022831 k( 241) = ( 0.0823210 -0.0000000 -0.0823210), wk = 0.0022831 k( 242) = ( 0.0878090 -0.0000000 -0.0878090), wk = 0.0022831 k( 243) = ( 0.0932971 -0.0000000 -0.0932971), wk = 0.0022831 k( 244) = ( 0.0987852 -0.0000000 -0.0987852), wk = 0.0022831 k( 245) = ( 0.1042732 -0.0000000 -0.1042732), wk = 0.0022831 k( 246) = ( 0.1097613 -0.0000000 -0.1097613), wk = 0.0022831 k( 247) = ( 0.1152493 -0.0000000 -0.1152493), wk = 0.0022831 k( 248) = ( 0.1207374 -0.0000000 -0.1207374), wk = 0.0022831 k( 249) = ( 0.1262255 -0.0000000 -0.1262255), wk = 0.0022831 k( 250) = ( 0.1317135 -0.0000000 -0.1317135), wk = 0.0022831 k( 251) = ( 0.1372016 -0.0000000 -0.1372016), wk = 0.0022831 k( 252) = ( 0.1426897 -0.0000000 -0.1426897), wk = 0.0022831 k( 253) = ( 0.1481777 -0.0000000 -0.1481777), wk = 0.0022831 k( 254) = ( 0.1536658 -0.0000000 -0.1536658), wk = 0.0022831 k( 255) = ( 0.1591539 -0.0000000 -0.1591538), wk = 0.0022831 k( 256) = ( 0.1646419 -0.0000000 -0.1646419), wk = 0.0022831 k( 257) = ( 0.1701300 -0.0000000 -0.1701300), wk = 0.0022831 k( 258) = ( 0.1756180 -0.0000000 -0.1756180), wk = 0.0022831 k( 259) = ( 0.1811061 -0.0000000 -0.1811061), wk = 0.0022831 k( 260) = ( 0.1865942 -0.0000000 -0.1865942), wk = 0.0022831 k( 261) = ( 0.1920822 -0.0000000 -0.1920822), wk = 0.0022831 k( 262) = ( 0.1975703 -0.0000000 -0.1975703), wk = 0.0022831 k( 263) = ( 0.2030584 -0.0000000 -0.2030584), wk = 0.0022831 k( 264) = ( 0.2085464 -0.0000000 -0.2085464), wk = 0.0022831 k( 265) = ( 0.2140345 -0.0000000 -0.2140345), wk = 0.0022831 k( 266) = ( 0.2195226 -0.0000000 -0.2195226), wk = 0.0022831 k( 267) = ( 0.2250106 -0.0000000 -0.2250106), wk = 0.0022831 k( 268) = ( 0.2304987 -0.0000000 -0.2304987), wk = 0.0022831 k( 269) = ( 0.2359867 -0.0000000 -0.2359867), wk = 0.0022831 k( 270) = ( 0.2414748 -0.0000000 -0.2414748), wk = 0.0022831 k( 271) = ( 0.2469629 -0.0000000 -0.2469629), wk = 0.0022831 k( 272) = ( 0.2524509 -0.0000000 -0.2524509), wk = 0.0022831 k( 273) = ( 0.2579390 -0.0000000 -0.2579390), wk = 0.0022831 k( 274) = ( 0.2634271 -0.0000000 -0.2634271), wk = 0.0022831 k( 275) = ( 0.2689151 -0.0000000 -0.2689151), wk = 0.0022831 k( 276) = ( 0.2744032 -0.0000000 -0.2744032), wk = 0.0022831 k( 277) = ( 0.2798912 -0.0000000 -0.2798912), wk = 0.0022831 k( 278) = ( 0.2853793 -0.0000000 -0.2853793), wk = 0.0022831 k( 279) = ( 0.2908674 -0.0000000 -0.2908674), wk = 0.0022831 k( 280) = ( 0.2963554 -0.0000000 -0.2963554), wk = 0.0022831 k( 281) = ( 0.3018435 -0.0000000 -0.3018435), wk = 0.0022831 k( 282) = ( 0.3073316 -0.0000000 -0.3073316), wk = 0.0022831 k( 283) = ( 0.3128196 -0.0000000 -0.3128196), wk = 0.0022831 k( 284) = ( 0.3183077 -0.0000000 -0.3183077), wk = 0.0022831 k( 285) = ( 0.3237958 -0.0000000 -0.3237958), wk = 0.0022831 k( 286) = ( 0.3292838 -0.0000000 -0.3292838), wk = 0.0022831 k( 287) = ( 0.3347719 -0.0000000 -0.3347719), wk = 0.0022831 k( 288) = ( 0.3402599 -0.0000000 -0.3402599), wk = 0.0022831 k( 289) = ( 0.3457480 -0.0000000 -0.3457480), wk = 0.0022831 k( 290) = ( 0.3512361 -0.0000000 -0.3512361), wk = 0.0022831 k( 291) = ( 0.3567241 -0.0000000 -0.3567241), wk = 0.0022831 k( 292) = ( 0.3622122 -0.0000000 -0.3622122), wk = 0.0022831 k( 293) = ( 0.3677003 -0.0000000 -0.3677003), wk = 0.0022831 k( 294) = ( 0.3731883 -0.0000000 -0.3731883), wk = 0.0022831 k( 295) = ( 0.3786764 -0.0000000 -0.3786764), wk = 0.0022831 k( 296) = ( 0.3841645 -0.0000000 -0.3841645), wk = 0.0022831 k( 297) = ( 0.3896525 0.0000000 -0.3896525), wk = 0.0022831 k( 298) = ( 0.3951406 -0.0000000 -0.3951406), wk = 0.0022831 k( 299) = ( 0.4006286 -0.0000000 -0.4006286), wk = 0.0022831 k( 300) = ( 0.5993713 0.4006286 0.0000000), wk = 0.0022831 k( 301) = ( 0.5941413 0.4058587 0.0000000), wk = 0.0022831 k( 302) = ( 0.5889112 0.4110888 0.0000000), wk = 0.0022831 k( 303) = ( 0.5836811 0.4163189 -0.0000000), wk = 0.0022831 k( 304) = ( 0.5784511 0.4215489 0.0000000), wk = 0.0022831 k( 305) = ( 0.5732210 0.4267790 0.0000000), wk = 0.0022831 k( 306) = ( 0.5679909 0.4320091 0.0000000), wk = 0.0022831 k( 307) = ( 0.5627608 0.4372391 0.0000000), wk = 0.0022831 k( 308) = ( 0.5575308 0.4424692 0.0000000), wk = 0.0022831 k( 309) = ( 0.5523007 0.4476993 -0.0000000), wk = 0.0022831 k( 310) = ( 0.5470706 0.4529294 -0.0000000), wk = 0.0022831 k( 311) = ( 0.5418406 0.4581594 0.0000000), wk = 0.0022831 k( 312) = ( 0.5366105 0.4633895 0.0000000), wk = 0.0022831 k( 313) = ( 0.5313804 0.4686196 0.0000000), wk = 0.0022831 k( 314) = ( 0.5261504 0.4738496 -0.0000000), wk = 0.0022831 k( 315) = ( 0.5209203 0.4790797 0.0000000), wk = 0.0022831 k( 316) = ( 0.5156902 0.4843098 -0.0000000), wk = 0.0022831 k( 317) = ( 0.5104601 0.4895399 0.0000000), wk = 0.0022831 k( 318) = ( 0.5052301 0.4947699 0.0000000), wk = 0.0022831 k( 319) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0022831 k( 320) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0022831 k( 321) = ( 0.5031054 0.5031054 0.0094143), wk = 0.0022831 k( 322) = ( 0.5062107 0.5062107 0.0188286), wk = 0.0022831 k( 323) = ( 0.5093161 0.5093161 0.0282429), wk = 0.0022831 k( 324) = ( 0.5124214 0.5124214 0.0376572), wk = 0.0022831 k( 325) = ( 0.5155268 0.5155268 0.0470715), wk = 0.0022831 k( 326) = ( 0.5186321 0.5186321 0.0564857), wk = 0.0022831 k( 327) = ( 0.5217375 0.5217375 0.0659000), wk = 0.0022831 k( 328) = ( 0.5248428 0.5248428 0.0753143), wk = 0.0022831 k( 329) = ( 0.5279482 0.5279482 0.0847286), wk = 0.0022831 k( 330) = ( 0.5310535 0.5310535 0.0941429), wk = 0.0022831 k( 331) = ( 0.5341589 0.5341589 0.1035572), wk = 0.0022831 k( 332) = ( 0.5372643 0.5372643 0.1129715), wk = 0.0022831 k( 333) = ( 0.5403696 0.5403696 0.1223858), wk = 0.0022831 k( 334) = ( 0.5434750 0.5434750 0.1318001), wk = 0.0022831 k( 335) = ( 0.5465803 0.5465803 0.1412144), wk = 0.0022831 k( 336) = ( 0.5496857 0.5496857 0.1506286), wk = 0.0022831 k( 337) = ( 0.5527910 0.5527910 0.1600429), wk = 0.0022831 k( 338) = ( 0.5558964 0.5558964 0.1694572), wk = 0.0022831 k( 339) = ( 0.5590017 0.5590017 0.1788715), wk = 0.0022831 k( 340) = ( 0.5621071 0.5621071 0.1882858), wk = 0.0022831 k( 341) = ( 0.5652124 0.5652124 0.1977001), wk = 0.0022831 k( 342) = ( 0.5683178 0.5683178 0.2071144), wk = 0.0022831 k( 343) = ( 0.5714232 0.5714232 0.2165287), wk = 0.0022831 k( 344) = ( 0.5745285 0.5745285 0.2259430), wk = 0.0022831 k( 345) = ( 0.5776339 0.5776339 0.2353573), wk = 0.0022831 k( 346) = ( 0.5807392 0.5807392 0.2447716), wk = 0.0022831 k( 347) = ( 0.5838446 0.5838446 0.2541858), wk = 0.0022831 k( 348) = ( 0.5869499 0.5869499 0.2636001), wk = 0.0022831 k( 349) = ( 0.5900553 0.5900553 0.2730144), wk = 0.0022831 k( 350) = ( 0.5931606 0.5931606 0.2824287), wk = 0.0022831 k( 351) = ( 0.5962660 0.5962660 0.2918430), wk = 0.0022831 k( 352) = ( 0.5993713 0.5993713 0.3012573), wk = 0.0022831 k( 353) = ( 0.5993713 0.5993713 0.3012573), wk = 0.0022831 k( 354) = ( 0.5962660 0.5962660 0.3074680), wk = 0.0022831 k( 355) = ( 0.5931606 0.5931606 0.3136787), wk = 0.0022831 k( 356) = ( 0.5900553 0.5900553 0.3198894), wk = 0.0022831 k( 357) = ( 0.5869499 0.5869499 0.3261001), wk = 0.0022831 k( 358) = ( 0.5838446 0.5838446 0.3323108), wk = 0.0022831 k( 359) = ( 0.5807392 0.5807392 0.3385216), wk = 0.0022831 k( 360) = ( 0.5776339 0.5776339 0.3447323), wk = 0.0022831 k( 361) = ( 0.5745285 0.5745285 0.3509430), wk = 0.0022831 k( 362) = ( 0.5714232 0.5714232 0.3571537), wk = 0.0022831 k( 363) = ( 0.5683178 0.5683178 0.3633644), wk = 0.0022831 k( 364) = ( 0.5652124 0.5652124 0.3695751), wk = 0.0022831 k( 365) = ( 0.5621071 0.5621071 0.3757858), wk = 0.0022831 k( 366) = ( 0.5590017 0.5590017 0.3819965), wk = 0.0022831 k( 367) = ( 0.5558964 0.5558964 0.3882072), wk = 0.0022831 k( 368) = ( 0.5527910 0.5527910 0.3944179), wk = 0.0022831 k( 369) = ( 0.5496857 0.5496857 0.4006286), wk = 0.0022831 k( 370) = ( 0.5465803 0.5465803 0.4068394), wk = 0.0022831 k( 371) = ( 0.5434750 0.5434750 0.4130501), wk = 0.0022831 k( 372) = ( 0.5403696 0.5403696 0.4192608), wk = 0.0022831 k( 373) = ( 0.5372643 0.5372643 0.4254715), wk = 0.0022831 k( 374) = ( 0.5341589 0.5341589 0.4316822), wk = 0.0022831 k( 375) = ( 0.5310535 0.5310535 0.4378929), wk = 0.0022831 k( 376) = ( 0.5279482 0.5279482 0.4441036), wk = 0.0022831 k( 377) = ( 0.5248428 0.5248428 0.4503143), wk = 0.0022831 k( 378) = ( 0.5217375 0.5217375 0.4565250), wk = 0.0022831 k( 379) = ( 0.5186321 0.5186321 0.4627357), wk = 0.0022831 k( 380) = ( 0.5155268 0.5155268 0.4689465), wk = 0.0022831 k( 381) = ( 0.5124214 0.5124214 0.4751572), wk = 0.0022831 k( 382) = ( 0.5093161 0.5093161 0.4813679), wk = 0.0022831 k( 383) = ( 0.5062107 0.5062107 0.4875786), wk = 0.0022831 k( 384) = ( 0.5031054 0.5031054 0.4937893), wk = 0.0022831 k( 385) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022831 k( 386) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0022831 k( 387) = ( 0.5038220 0.0077044 0.0077044), wk = 0.0022831 k( 388) = ( 0.5076439 0.0154088 0.0154088), wk = 0.0022831 k( 389) = ( 0.5114659 0.0231132 0.0231132), wk = 0.0022831 k( 390) = ( 0.5152879 0.0308176 0.0308176), wk = 0.0022831 k( 391) = ( 0.5191099 0.0385220 0.0385220), wk = 0.0022831 k( 392) = ( 0.5229318 0.0462264 0.0462264), wk = 0.0022831 k( 393) = ( 0.5267538 0.0539308 0.0539308), wk = 0.0022831 k( 394) = ( 0.5305758 0.0616352 0.0616352), wk = 0.0022831 k( 395) = ( 0.5343978 0.0693396 0.0693396), wk = 0.0022831 k( 396) = ( 0.5382197 0.0770440 0.0770440), wk = 0.0022831 k( 397) = ( 0.5420417 0.0847484 0.0847484), wk = 0.0022831 k( 398) = ( 0.5458637 0.0924528 0.0924528), wk = 0.0022831 k( 399) = ( 0.5496857 0.1001572 0.1001572), wk = 0.0022831 k( 400) = ( 0.5535077 0.1078616 0.1078616), wk = 0.0022831 k( 401) = ( 0.5573296 0.1155660 0.1155660), wk = 0.0022831 k( 402) = ( 0.5611516 0.1232703 0.1232704), wk = 0.0022831 k( 403) = ( 0.5649736 0.1309747 0.1309747), wk = 0.0022831 k( 404) = ( 0.5687956 0.1386791 0.1386792), wk = 0.0022831 k( 405) = ( 0.5726175 0.1463835 0.1463835), wk = 0.0022831 k( 406) = ( 0.5764395 0.1540879 0.1540879), wk = 0.0022831 k( 407) = ( 0.5802615 0.1617923 0.1617923), wk = 0.0022831 k( 408) = ( 0.5840834 0.1694967 0.1694967), wk = 0.0022831 k( 409) = ( 0.5879054 0.1772011 0.1772011), wk = 0.0022831 k( 410) = ( 0.5917274 0.1849055 0.1849055), wk = 0.0022831 k( 411) = ( 0.5955494 0.1926099 0.1926099), wk = 0.0022831 k( 412) = ( 0.5993713 0.2003143 0.2003143), wk = 0.0022831 k( 413) = ( 0.6031933 0.2080187 0.2080187), wk = 0.0022831 k( 414) = ( 0.6070153 0.2157231 0.2157231), wk = 0.0022831 k( 415) = ( 0.6108373 0.2234275 0.2234275), wk = 0.0022831 k( 416) = ( 0.6146592 0.2311319 0.2311319), wk = 0.0022831 k( 417) = ( 0.6184812 0.2388363 0.2388363), wk = 0.0022831 k( 418) = ( 0.6223032 0.2465407 0.2465407), wk = 0.0022831 k( 419) = ( 0.6261252 0.2542451 0.2542451), wk = 0.0022831 k( 420) = ( 0.6299472 0.2619495 0.2619495), wk = 0.0022831 k( 421) = ( 0.6337691 0.2696539 0.2696539), wk = 0.0022831 k( 422) = ( 0.6375911 0.2773583 0.2773583), wk = 0.0022831 k( 423) = ( 0.6414131 0.2850627 0.2850627), wk = 0.0022831 k( 424) = ( 0.6452351 0.2927671 0.2927671), wk = 0.0022831 k( 425) = ( 0.6490570 0.3004715 0.3004715), wk = 0.0022831 k( 426) = ( 0.6528790 0.3081759 0.3081759), wk = 0.0022831 k( 427) = ( 0.6567010 0.3158803 0.3158803), wk = 0.0022831 k( 428) = ( 0.6605230 0.3235847 0.3235847), wk = 0.0022831 k( 429) = ( 0.6643449 0.3312891 0.3312891), wk = 0.0022831 k( 430) = ( 0.6681669 0.3389935 0.3389935), wk = 0.0022831 k( 431) = ( 0.6719889 0.3466979 0.3466979), wk = 0.0022831 k( 432) = ( 0.6758108 0.3544023 0.3544023), wk = 0.0022831 k( 433) = ( 0.6796328 0.3621067 0.3621067), wk = 0.0022831 k( 434) = ( 0.6834548 0.3698111 0.3698111), wk = 0.0022831 k( 435) = ( 0.6872768 0.3775155 0.3775155), wk = 0.0022831 k( 436) = ( 0.6910987 0.3852198 0.3852198), wk = 0.0022831 k( 437) = ( 0.6949207 0.3929242 0.3929242), wk = 0.0022831 k( 438) = ( 0.6987427 0.4006286 0.4006286), wk = 0.0022831 Dense grid: 22401 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 5963 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 20) NL pseudopotentials 0.01 Mb ( 25, 34) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 623) G-vector shells 0.00 Mb ( 515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 50, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 34, 2, 20) The potential is recalculated from file : ./Hg.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.8 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.0 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.2 secs Computing kpt #: 11 total cpu time spent up to now is 3.3 secs Computing kpt #: 12 total cpu time spent up to now is 3.4 secs Computing kpt #: 13 total cpu time spent up to now is 3.5 secs Computing kpt #: 14 total cpu time spent up to now is 3.6 secs Computing kpt #: 15 total cpu time spent up to now is 3.7 secs Computing kpt #: 16 total cpu time spent up to now is 3.8 secs Computing kpt #: 17 total cpu time spent up to now is 3.9 secs Computing kpt #: 18 total cpu time spent up to now is 4.0 secs Computing kpt #: 19 total cpu time spent up to now is 4.1 secs Computing kpt #: 20 total cpu time spent up to now is 4.2 secs Computing kpt #: 21 total cpu time spent up to now is 4.3 secs Computing kpt #: 22 total cpu time spent up to now is 4.4 secs Computing kpt #: 23 total cpu time spent up to now is 4.6 secs Computing kpt #: 24 total cpu time spent up to now is 4.7 secs Computing kpt #: 25 total cpu time spent up to now is 4.9 secs Computing kpt #: 26 total cpu time spent up to now is 5.1 secs Computing kpt #: 27 total cpu time spent up to now is 5.2 secs Computing kpt #: 28 total cpu time spent up to now is 5.4 secs Computing kpt #: 29 total cpu time spent up to now is 5.6 secs Computing kpt #: 30 total cpu time spent up to now is 5.7 secs Computing kpt #: 31 total cpu time spent up to now is 5.9 secs Computing kpt #: 32 total cpu time spent up to now is 6.1 secs Computing kpt #: 33 total cpu time spent up to now is 6.3 secs Computing kpt #: 34 total cpu time spent up to now is 6.4 secs Computing kpt #: 35 total cpu time spent up to now is 6.6 secs Computing kpt #: 36 total cpu time spent up to now is 6.8 secs Computing kpt #: 37 total cpu time spent up to now is 6.9 secs Computing kpt #: 38 total cpu time spent up to now is 7.1 secs Computing kpt #: 39 total cpu time spent up to now is 7.2 secs Computing kpt #: 40 total cpu time spent up to now is 7.4 secs Computing kpt #: 41 total cpu time spent up to now is 7.5 secs Computing kpt #: 42 total cpu time spent up to now is 7.6 secs Computing kpt #: 43 total cpu time spent up to now is 7.8 secs Computing kpt #: 44 total cpu time spent up to now is 7.9 secs Computing kpt #: 45 total cpu time spent up to now is 8.0 secs Computing kpt #: 46 total cpu time spent up to now is 8.1 secs Computing kpt #: 47 total cpu time spent up to now is 8.3 secs Computing kpt #: 48 total cpu time spent up to now is 8.4 secs Computing kpt #: 49 total cpu time spent up to now is 8.5 secs Computing kpt #: 50 total cpu time spent up to now is 8.6 secs Computing kpt #: 51 total cpu time spent up to now is 8.8 secs Computing kpt #: 52 total cpu time spent up to now is 8.9 secs Computing kpt #: 53 total cpu time spent up to now is 9.0 secs Computing kpt #: 54 total cpu time spent up to now is 9.1 secs Computing kpt #: 55 total cpu time spent up to now is 9.2 secs Computing kpt #: 56 total cpu time spent up to now is 9.3 secs Computing kpt #: 57 total cpu time spent up to now is 9.4 secs Computing kpt #: 58 total cpu time spent up to now is 9.5 secs Computing kpt #: 59 total cpu time spent up to now is 9.6 secs Computing kpt #: 60 total cpu time spent up to now is 9.7 secs Computing kpt #: 61 total cpu time spent up to now is 9.8 secs Computing kpt #: 62 total cpu time spent up to now is 9.9 secs Computing kpt #: 63 total cpu time spent up to now is 10.0 secs Computing kpt #: 64 total cpu time spent up to now is 10.1 secs Computing kpt #: 65 total cpu time spent up to now is 10.2 secs Computing kpt #: 66 total cpu time spent up to now is 10.3 secs Computing kpt #: 67 total cpu time spent up to now is 10.4 secs Computing kpt #: 68 total cpu time spent up to now is 10.5 secs Computing kpt #: 69 total cpu time spent up to now is 10.6 secs Computing kpt #: 70 total cpu time spent up to now is 10.7 secs Computing kpt #: 71 total cpu time spent up to now is 10.8 secs Computing kpt #: 72 total cpu time spent up to now is 10.9 secs Computing kpt #: 73 total cpu time spent up to now is 11.0 secs Computing kpt #: 74 total cpu time spent up to now is 11.0 secs Computing kpt #: 75 total cpu time spent up to now is 11.1 secs Computing kpt #: 76 total cpu time spent up to now is 11.2 secs Computing kpt #: 77 total cpu time spent up to now is 11.3 secs Computing kpt #: 78 total cpu time spent up to now is 11.4 secs Computing kpt #: 79 total cpu time spent up to now is 11.5 secs Computing kpt #: 80 total cpu time spent up to now is 11.6 secs Computing kpt #: 81 total cpu time spent up to now is 11.8 secs Computing kpt #: 82 total cpu time spent up to now is 11.9 secs Computing kpt #: 83 total cpu time spent up to now is 12.0 secs Computing kpt #: 84 total cpu time spent up to now is 12.2 secs Computing kpt #: 85 total cpu time spent up to now is 12.3 secs Computing kpt #: 86 total cpu time spent up to now is 12.5 secs Computing kpt #: 87 total cpu time spent up to now is 13.1 secs Computing kpt #: 88 total cpu time spent up to now is 13.2 secs Computing kpt #: 89 total cpu time spent up to now is 13.3 secs Computing kpt #: 90 total cpu time spent up to now is 13.5 secs Computing kpt #: 91 total cpu time spent up to now is 13.6 secs Computing kpt #: 92 total cpu time spent up to now is 13.7 secs Computing kpt #: 93 total cpu time spent up to now is 13.9 secs Computing kpt #: 94 total cpu time spent up to now is 14.0 secs Computing kpt #: 95 total cpu time spent up to now is 14.2 secs Computing kpt #: 96 total cpu time spent up to now is 14.3 secs Computing kpt #: 97 total cpu time spent up to now is 14.5 secs Computing kpt #: 98 total cpu time spent up to now is 14.6 secs Computing kpt #: 99 total cpu time spent up to now is 14.7 secs Computing kpt #: 100 total cpu time spent up to now is 14.9 secs Computing kpt #: 101 total cpu time spent up to now is 15.0 secs Computing kpt #: 102 total cpu time spent up to now is 15.1 secs Computing kpt #: 103 total cpu time spent up to now is 15.2 secs Computing kpt #: 104 total cpu time spent up to now is 15.3 secs Computing kpt #: 105 total cpu time spent up to now is 15.4 secs Computing kpt #: 106 total cpu time spent up to now is 15.5 secs Computing kpt #: 107 total cpu time spent up to now is 15.5 secs Computing kpt #: 108 total cpu time spent up to now is 15.6 secs Computing kpt #: 109 total cpu time spent up to now is 15.7 secs Computing kpt #: 110 total cpu time spent up to now is 15.8 secs Computing kpt #: 111 total cpu time spent up to now is 15.8 secs Computing kpt #: 112 total cpu time spent up to now is 15.9 secs Computing kpt #: 113 total cpu time spent up to now is 16.0 secs Computing kpt #: 114 total cpu time spent up to now is 16.1 secs Computing kpt #: 115 total cpu time spent up to now is 16.1 secs Computing kpt #: 116 total cpu time spent up to now is 16.2 secs Computing kpt #: 117 total cpu time spent up to now is 16.3 secs Computing kpt #: 118 total cpu time spent up to now is 16.3 secs Computing kpt #: 119 total cpu time spent up to now is 16.4 secs Computing kpt #: 120 total cpu time spent up to now is 16.5 secs Computing kpt #: 121 total cpu time spent up to now is 16.6 secs Computing kpt #: 122 total cpu time spent up to now is 16.6 secs Computing kpt #: 123 total cpu time spent up to now is 16.7 secs Computing kpt #: 124 total cpu time spent up to now is 16.8 secs Computing kpt #: 125 total cpu time spent up to now is 16.9 secs Computing kpt #: 126 total cpu time spent up to now is 16.9 secs Computing kpt #: 127 total cpu time spent up to now is 17.0 secs Computing kpt #: 128 total cpu time spent up to now is 17.1 secs Computing kpt #: 129 total cpu time spent up to now is 17.2 secs Computing kpt #: 130 total cpu time spent up to now is 17.2 secs Computing kpt #: 131 total cpu time spent up to now is 17.3 secs Computing kpt #: 132 total cpu time spent up to now is 17.4 secs Computing kpt #: 133 total cpu time spent up to now is 17.4 secs Computing kpt #: 134 total cpu time spent up to now is 17.5 secs Computing kpt #: 135 total cpu time spent up to now is 17.6 secs Computing kpt #: 136 total cpu time spent up to now is 17.6 secs Computing kpt #: 137 total cpu time spent up to now is 17.7 secs Computing kpt #: 138 total cpu time spent up to now is 17.8 secs Computing kpt #: 139 total cpu time spent up to now is 17.8 secs Computing kpt #: 140 total cpu time spent up to now is 17.9 secs Computing kpt #: 141 total cpu time spent up to now is 18.0 secs Computing kpt #: 142 total cpu time spent up to now is 18.0 secs Computing kpt #: 143 total cpu time spent up to now is 18.1 secs Computing kpt #: 144 total cpu time spent up to now is 18.2 secs Computing kpt #: 145 total cpu time spent up to now is 18.3 secs Computing kpt #: 146 total cpu time spent up to now is 18.3 secs Computing kpt #: 147 total cpu time spent up to now is 18.4 secs Computing kpt #: 148 total cpu time spent up to now is 18.5 secs Computing kpt #: 149 total cpu time spent up to now is 18.6 secs Computing kpt #: 150 total cpu time spent up to now is 18.6 secs Computing kpt #: 151 total cpu time spent up to now is 18.7 secs Computing kpt #: 152 total cpu time spent up to now is 18.8 secs Computing kpt #: 153 total cpu time spent up to now is 18.9 secs Computing kpt #: 154 total cpu time spent up to now is 18.9 secs Computing kpt #: 155 total cpu time spent up to now is 19.0 secs Computing kpt #: 156 total cpu time spent up to now is 19.1 secs Computing kpt #: 157 total cpu time spent up to now is 19.2 secs Computing kpt #: 158 total cpu time spent up to now is 19.2 secs Computing kpt #: 159 total cpu time spent up to now is 19.3 secs Computing kpt #: 160 total cpu time spent up to now is 19.4 secs Computing kpt #: 161 total cpu time spent up to now is 19.5 secs Computing kpt #: 162 total cpu time spent up to now is 19.5 secs Computing kpt #: 163 total cpu time spent up to now is 19.6 secs Computing kpt #: 164 total cpu time spent up to now is 19.7 secs Computing kpt #: 165 total cpu time spent up to now is 19.8 secs Computing kpt #: 166 total cpu time spent up to now is 19.8 secs Computing kpt #: 167 total cpu time spent up to now is 19.9 secs Computing kpt #: 168 total cpu time spent up to now is 20.0 secs Computing kpt #: 169 total cpu time spent up to now is 20.1 secs Computing kpt #: 170 total cpu time spent up to now is 20.1 secs Computing kpt #: 171 total cpu time spent up to now is 20.2 secs Computing kpt #: 172 total cpu time spent up to now is 20.3 secs Computing kpt #: 173 total cpu time spent up to now is 20.3 secs Computing kpt #: 174 total cpu time spent up to now is 20.4 secs Computing kpt #: 175 total cpu time spent up to now is 20.5 secs Computing kpt #: 176 total cpu time spent up to now is 20.6 secs Computing kpt #: 177 total cpu time spent up to now is 20.6 secs Computing kpt #: 178 total cpu time spent up to now is 20.7 secs Computing kpt #: 179 total cpu time spent up to now is 20.8 secs Computing kpt #: 180 total cpu time spent up to now is 20.9 secs Computing kpt #: 181 total cpu time spent up to now is 20.9 secs Computing kpt #: 182 total cpu time spent up to now is 21.0 secs Computing kpt #: 183 total cpu time spent up to now is 21.1 secs Computing kpt #: 184 total cpu time spent up to now is 21.2 secs Computing kpt #: 185 total cpu time spent up to now is 21.2 secs Computing kpt #: 186 total cpu time spent up to now is 21.3 secs Computing kpt #: 187 total cpu time spent up to now is 21.4 secs Computing kpt #: 188 total cpu time spent up to now is 21.5 secs Computing kpt #: 189 total cpu time spent up to now is 21.5 secs Computing kpt #: 190 total cpu time spent up to now is 21.6 secs Computing kpt #: 191 total cpu time spent up to now is 21.7 secs Computing kpt #: 192 total cpu time spent up to now is 21.8 secs Computing kpt #: 193 total cpu time spent up to now is 21.9 secs Computing kpt #: 194 total cpu time spent up to now is 21.9 secs Computing kpt #: 195 total cpu time spent up to now is 22.0 secs Computing kpt #: 196 total cpu time spent up to now is 22.1 secs Computing kpt #: 197 total cpu time spent up to now is 22.2 secs Computing kpt #: 198 total cpu time spent up to now is 22.2 secs Computing kpt #: 199 total cpu time spent up to now is 22.3 secs Computing kpt #: 200 total cpu time spent up to now is 22.4 secs Computing kpt #: 201 total cpu time spent up to now is 22.5 secs Computing kpt #: 202 total cpu time spent up to now is 22.6 secs Computing kpt #: 203 total cpu time spent up to now is 22.7 secs Computing kpt #: 204 total cpu time spent up to now is 22.8 secs Computing kpt #: 205 total cpu time spent up to now is 22.9 secs Computing kpt #: 206 total cpu time spent up to now is 23.0 secs Computing kpt #: 207 total cpu time spent up to now is 23.1 secs Computing kpt #: 208 total cpu time spent up to now is 23.1 secs Computing kpt #: 209 total cpu time spent up to now is 23.2 secs Computing kpt #: 210 total cpu time spent up to now is 23.3 secs Computing kpt #: 211 total cpu time spent up to now is 23.4 secs Computing kpt #: 212 total cpu time spent up to now is 23.5 secs Computing kpt #: 213 total cpu time spent up to now is 23.6 secs Computing kpt #: 214 total cpu time spent up to now is 23.7 secs Computing kpt #: 215 total cpu time spent up to now is 23.8 secs Computing kpt #: 216 total cpu time spent up to now is 23.9 secs Computing kpt #: 217 total cpu time spent up to now is 24.0 secs Computing kpt #: 218 total cpu time spent up to now is 24.1 secs Computing kpt #: 219 total cpu time spent up to now is 24.2 secs Computing kpt #: 220 total cpu time spent up to now is 24.2 secs Computing kpt #: 221 total cpu time spent up to now is 24.3 secs Computing kpt #: 222 total cpu time spent up to now is 24.4 secs Computing kpt #: 223 total cpu time spent up to now is 24.5 secs Computing kpt #: 224 total cpu time spent up to now is 24.7 secs Computing kpt #: 225 total cpu time spent up to now is 24.8 secs Computing kpt #: 226 total cpu time spent up to now is 24.9 secs Computing kpt #: 227 total cpu time spent up to now is 25.0 secs Computing kpt #: 228 total cpu time spent up to now is 25.1 secs Computing kpt #: 229 total cpu time spent up to now is 25.2 secs Computing kpt #: 230 total cpu time spent up to now is 25.3 secs Computing kpt #: 231 total cpu time spent up to now is 25.4 secs Computing kpt #: 232 total cpu time spent up to now is 25.5 secs Computing kpt #: 233 total cpu time spent up to now is 25.6 secs Computing kpt #: 234 total cpu time spent up to now is 25.6 secs Computing kpt #: 235 total cpu time spent up to now is 25.7 secs Computing kpt #: 236 total cpu time spent up to now is 25.8 secs Computing kpt #: 237 total cpu time spent up to now is 25.9 secs Computing kpt #: 238 total cpu time spent up to now is 26.0 secs Computing kpt #: 239 total cpu time spent up to now is 26.1 secs Computing kpt #: 240 total cpu time spent up to now is 26.2 secs Computing kpt #: 241 total cpu time spent up to now is 26.3 secs Computing kpt #: 242 total cpu time spent up to now is 26.3 secs Computing kpt #: 243 total cpu time spent up to now is 26.4 secs Computing kpt #: 244 total cpu time spent up to now is 26.5 secs Computing kpt #: 245 total cpu time spent up to now is 26.6 secs Computing kpt #: 246 total cpu time spent up to now is 26.6 secs Computing kpt #: 247 total cpu time spent up to now is 26.7 secs Computing kpt #: 248 total cpu time spent up to now is 26.8 secs Computing kpt #: 249 total cpu time spent up to now is 26.9 secs Computing kpt #: 250 total cpu time spent up to now is 27.0 secs Computing kpt #: 251 total cpu time spent up to now is 27.1 secs Computing kpt #: 252 total cpu time spent up to now is 27.2 secs Computing kpt #: 253 total cpu time spent up to now is 27.3 secs Computing kpt #: 254 total cpu time spent up to now is 27.4 secs Computing kpt #: 255 total cpu time spent up to now is 27.5 secs Computing kpt #: 256 total cpu time spent up to now is 27.8 secs Computing kpt #: 257 total cpu time spent up to now is 27.9 secs Computing kpt #: 258 total cpu time spent up to now is 28.0 secs Computing kpt #: 259 total cpu time spent up to now is 28.1 secs Computing kpt #: 260 total cpu time spent up to now is 28.2 secs Computing kpt #: 261 total cpu time spent up to now is 28.3 secs Computing kpt #: 262 total cpu time spent up to now is 28.4 secs Computing kpt #: 263 total cpu time spent up to now is 28.5 secs Computing kpt #: 264 total cpu time spent up to now is 28.6 secs Computing kpt #: 265 total cpu time spent up to now is 28.7 secs Computing kpt #: 266 total cpu time spent up to now is 28.8 secs Computing kpt #: 267 total cpu time spent up to now is 28.9 secs Computing kpt #: 268 total cpu time spent up to now is 29.0 secs Computing kpt #: 269 total cpu time spent up to now is 29.1 secs Computing kpt #: 270 total cpu time spent up to now is 29.2 secs Computing kpt #: 271 total cpu time spent up to now is 29.3 secs Computing kpt #: 272 total cpu time spent up to now is 29.4 secs Computing kpt #: 273 total cpu time spent up to now is 29.5 secs Computing kpt #: 274 total cpu time spent up to now is 29.6 secs Computing kpt #: 275 total cpu time spent up to now is 29.6 secs Computing kpt #: 276 total cpu time spent up to now is 29.7 secs Computing kpt #: 277 total cpu time spent up to now is 29.8 secs Computing kpt #: 278 total cpu time spent up to now is 29.9 secs Computing kpt #: 279 total cpu time spent up to now is 29.9 secs Computing kpt #: 280 total cpu time spent up to now is 30.0 secs Computing kpt #: 281 total cpu time spent up to now is 30.1 secs Computing kpt #: 282 total cpu time spent up to now is 30.2 secs Computing kpt #: 283 total cpu time spent up to now is 30.2 secs Computing kpt #: 284 total cpu time spent up to now is 30.3 secs Computing kpt #: 285 total cpu time spent up to now is 30.4 secs Computing kpt #: 286 total cpu time spent up to now is 30.5 secs Computing kpt #: 287 total cpu time spent up to now is 30.5 secs Computing kpt #: 288 total cpu time spent up to now is 30.6 secs Computing kpt #: 289 total cpu time spent up to now is 30.7 secs Computing kpt #: 290 total cpu time spent up to now is 30.8 secs Computing kpt #: 291 total cpu time spent up to now is 30.9 secs Computing kpt #: 292 total cpu time spent up to now is 31.0 secs Computing kpt #: 293 total cpu time spent up to now is 31.1 secs Computing kpt #: 294 total cpu time spent up to now is 31.2 secs Computing kpt #: 295 total cpu time spent up to now is 31.3 secs Computing kpt #: 296 total cpu time spent up to now is 31.4 secs Computing kpt #: 297 total cpu time spent up to now is 31.5 secs Computing kpt #: 298 total cpu time spent up to now is 31.6 secs Computing kpt #: 299 total cpu time spent up to now is 31.6 secs Computing kpt #: 300 total cpu time spent up to now is 31.7 secs Computing kpt #: 301 total cpu time spent up to now is 31.8 secs Computing kpt #: 302 total cpu time spent up to now is 31.8 secs Computing kpt #: 303 total cpu time spent up to now is 31.9 secs Computing kpt #: 304 total cpu time spent up to now is 32.0 secs Computing kpt #: 305 total cpu time spent up to now is 32.0 secs Computing kpt #: 306 total cpu time spent up to now is 32.1 secs Computing kpt #: 307 total cpu time spent up to now is 32.2 secs Computing kpt #: 308 total cpu time spent up to now is 32.2 secs Computing kpt #: 309 total cpu time spent up to now is 32.3 secs Computing kpt #: 310 total cpu time spent up to now is 32.3 secs Computing kpt #: 311 total cpu time spent up to now is 32.4 secs Computing kpt #: 312 total cpu time spent up to now is 32.5 secs Computing kpt #: 313 total cpu time spent up to now is 32.5 secs Computing kpt #: 314 total cpu time spent up to now is 32.6 secs Computing kpt #: 315 total cpu time spent up to now is 32.6 secs Computing kpt #: 316 total cpu time spent up to now is 32.7 secs Computing kpt #: 317 total cpu time spent up to now is 32.8 secs Computing kpt #: 318 total cpu time spent up to now is 32.8 secs Computing kpt #: 319 total cpu time spent up to now is 32.9 secs Computing kpt #: 320 total cpu time spent up to now is 33.0 secs Computing kpt #: 321 total cpu time spent up to now is 33.0 secs Computing kpt #: 322 total cpu time spent up to now is 33.1 secs Computing kpt #: 323 total cpu time spent up to now is 33.1 secs Computing kpt #: 324 total cpu time spent up to now is 33.2 secs Computing kpt #: 325 total cpu time spent up to now is 33.2 secs Computing kpt #: 326 total cpu time spent up to now is 33.3 secs Computing kpt #: 327 total cpu time spent up to now is 33.4 secs Computing kpt #: 328 total cpu time spent up to now is 33.4 secs Computing kpt #: 329 total cpu time spent up to now is 33.5 secs Computing kpt #: 330 total cpu time spent up to now is 33.5 secs Computing kpt #: 331 total cpu time spent up to now is 33.6 secs Computing kpt #: 332 total cpu time spent up to now is 33.6 secs Computing kpt #: 333 total cpu time spent up to now is 33.7 secs Computing kpt #: 334 total cpu time spent up to now is 33.8 secs Computing kpt #: 335 total cpu time spent up to now is 33.8 secs Computing kpt #: 336 total cpu time spent up to now is 33.9 secs Computing kpt #: 337 total cpu time spent up to now is 33.9 secs Computing kpt #: 338 total cpu time spent up to now is 34.0 secs Computing kpt #: 339 total cpu time spent up to now is 34.1 secs Computing kpt #: 340 total cpu time spent up to now is 34.1 secs Computing kpt #: 341 total cpu time spent up to now is 34.2 secs Computing kpt #: 342 total cpu time spent up to now is 34.2 secs Computing kpt #: 343 total cpu time spent up to now is 34.3 secs Computing kpt #: 344 total cpu time spent up to now is 34.4 secs Computing kpt #: 345 total cpu time spent up to now is 34.4 secs Computing kpt #: 346 total cpu time spent up to now is 34.5 secs Computing kpt #: 347 total cpu time spent up to now is 34.6 secs Computing kpt #: 348 total cpu time spent up to now is 34.6 secs Computing kpt #: 349 total cpu time spent up to now is 34.7 secs Computing kpt #: 350 total cpu time spent up to now is 34.8 secs Computing kpt #: 351 total cpu time spent up to now is 34.8 secs Computing kpt #: 352 total cpu time spent up to now is 34.9 secs Computing kpt #: 353 total cpu time spent up to now is 35.0 secs Computing kpt #: 354 total cpu time spent up to now is 35.0 secs Computing kpt #: 355 total cpu time spent up to now is 35.1 secs Computing kpt #: 356 total cpu time spent up to now is 35.2 secs Computing kpt #: 357 total cpu time spent up to now is 35.2 secs Computing kpt #: 358 total cpu time spent up to now is 35.3 secs Computing kpt #: 359 total cpu time spent up to now is 35.4 secs Computing kpt #: 360 total cpu time spent up to now is 35.5 secs Computing kpt #: 361 total cpu time spent up to now is 35.5 secs Computing kpt #: 362 total cpu time spent up to now is 35.6 secs Computing kpt #: 363 total cpu time spent up to now is 35.7 secs Computing kpt #: 364 total cpu time spent up to now is 35.7 secs Computing kpt #: 365 total cpu time spent up to now is 35.8 secs Computing kpt #: 366 total cpu time spent up to now is 35.9 secs Computing kpt #: 367 total cpu time spent up to now is 35.9 secs Computing kpt #: 368 total cpu time spent up to now is 36.0 secs Computing kpt #: 369 total cpu time spent up to now is 36.1 secs Computing kpt #: 370 total cpu time spent up to now is 36.1 secs Computing kpt #: 371 total cpu time spent up to now is 36.2 secs Computing kpt #: 372 total cpu time spent up to now is 36.3 secs Computing kpt #: 373 total cpu time spent up to now is 36.3 secs Computing kpt #: 374 total cpu time spent up to now is 36.4 secs Computing kpt #: 375 total cpu time spent up to now is 36.5 secs Computing kpt #: 376 total cpu time spent up to now is 36.6 secs Computing kpt #: 377 total cpu time spent up to now is 36.6 secs Computing kpt #: 378 total cpu time spent up to now is 36.7 secs Computing kpt #: 379 total cpu time spent up to now is 36.8 secs Computing kpt #: 380 total cpu time spent up to now is 36.9 secs Computing kpt #: 381 total cpu time spent up to now is 36.9 secs Computing kpt #: 382 total cpu time spent up to now is 37.0 secs Computing kpt #: 383 total cpu time spent up to now is 37.1 secs Computing kpt #: 384 total cpu time spent up to now is 37.2 secs Computing kpt #: 385 total cpu time spent up to now is 37.2 secs Computing kpt #: 386 total cpu time spent up to now is 37.3 secs Computing kpt #: 387 total cpu time spent up to now is 37.4 secs Computing kpt #: 388 total cpu time spent up to now is 37.6 secs Computing kpt #: 389 total cpu time spent up to now is 37.7 secs Computing kpt #: 390 total cpu time spent up to now is 37.8 secs Computing kpt #: 391 total cpu time spent up to now is 37.9 secs Computing kpt #: 392 total cpu time spent up to now is 37.9 secs Computing kpt #: 393 total cpu time spent up to now is 38.0 secs Computing kpt #: 394 total cpu time spent up to now is 38.1 secs Computing kpt #: 395 total cpu time spent up to now is 38.2 secs Computing kpt #: 396 total cpu time spent up to now is 38.2 secs Computing kpt #: 397 total cpu time spent up to now is 38.3 secs Computing kpt #: 398 total cpu time spent up to now is 38.4 secs Computing kpt #: 399 total cpu time spent up to now is 38.5 secs Computing kpt #: 400 total cpu time spent up to now is 38.5 secs Computing kpt #: 401 total cpu time spent up to now is 38.6 secs Computing kpt #: 402 total cpu time spent up to now is 38.7 secs Computing kpt #: 403 total cpu time spent up to now is 38.7 secs Computing kpt #: 404 total cpu time spent up to now is 38.8 secs Computing kpt #: 405 total cpu time spent up to now is 38.9 secs Computing kpt #: 406 total cpu time spent up to now is 39.0 secs Computing kpt #: 407 total cpu time spent up to now is 39.0 secs Computing kpt #: 408 total cpu time spent up to now is 39.1 secs Computing kpt #: 409 total cpu time spent up to now is 39.2 secs Computing kpt #: 410 total cpu time spent up to now is 39.2 secs Computing kpt #: 411 total cpu time spent up to now is 39.3 secs Computing kpt #: 412 total cpu time spent up to now is 39.4 secs Computing kpt #: 413 total cpu time spent up to now is 39.5 secs Computing kpt #: 414 total cpu time spent up to now is 39.5 secs Computing kpt #: 415 total cpu time spent up to now is 39.6 secs Computing kpt #: 416 total cpu time spent up to now is 39.7 secs Computing kpt #: 417 total cpu time spent up to now is 39.7 secs Computing kpt #: 418 total cpu time spent up to now is 39.8 secs Computing kpt #: 419 total cpu time spent up to now is 39.9 secs Computing kpt #: 420 total cpu time spent up to now is 39.9 secs Computing kpt #: 421 total cpu time spent up to now is 40.0 secs Computing kpt #: 422 total cpu time spent up to now is 40.1 secs Computing kpt #: 423 total cpu time spent up to now is 40.1 secs Computing kpt #: 424 total cpu time spent up to now is 40.2 secs Computing kpt #: 425 total cpu time spent up to now is 40.2 secs Computing kpt #: 426 total cpu time spent up to now is 40.3 secs Computing kpt #: 427 total cpu time spent up to now is 40.4 secs Computing kpt #: 428 total cpu time spent up to now is 40.4 secs Computing kpt #: 429 total cpu time spent up to now is 40.5 secs Computing kpt #: 430 total cpu time spent up to now is 40.6 secs Computing kpt #: 431 total cpu time spent up to now is 40.6 secs Computing kpt #: 432 total cpu time spent up to now is 40.7 secs Computing kpt #: 433 total cpu time spent up to now is 40.8 secs Computing kpt #: 434 total cpu time spent up to now is 40.8 secs Computing kpt #: 435 total cpu time spent up to now is 40.9 secs Computing kpt #: 436 total cpu time spent up to now is 41.0 secs Computing kpt #: 437 total cpu time spent up to now is 41.0 secs Computing kpt #: 438 total cpu time spent up to now is 41.1 secs ethr = 8.33E-08, avg # of iterations = 20.3 total cpu time spent up to now is 41.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 735 PWs) bands (ev): 2.7371 2.7371 3.7490 3.7490 3.7774 3.7774 5.7726 5.7726 5.8661 5.8661 6.4999 6.4999 23.1344 23.1344 24.5840 24.5840 25.2621 25.2621 29.2641 29.2641 k = 0.0086-0.0030-0.0023 ( 735 PWs) bands (ev): 2.7388 2.7388 3.7492 3.7492 3.7777 3.7777 5.7727 5.7727 5.8660 5.8660 6.4998 6.4998 23.1294 23.1294 24.5798 24.5798 25.2527 25.2527 29.2766 29.2766 k = 0.0172-0.0060-0.0047 ( 733 PWs) bands (ev): 2.7438 2.7438 3.7498 3.7498 3.7784 3.7784 5.7730 5.7730 5.8657 5.8657 6.4994 6.4994 23.1140 23.1140 24.5669 24.5669 25.2264 25.2264 29.3122 29.3122 k = 0.0259-0.0090-0.0070 ( 735 PWs) bands (ev): 2.7523 2.7523 3.7509 3.7509 3.7796 3.7796 5.7735 5.7735 5.8652 5.8652 6.4988 6.4988 23.0869 23.0869 24.5441 24.5441 25.1883 25.1883 29.3664 29.3664 k = 0.0345-0.0120-0.0094 ( 735 PWs) bands (ev): 2.7641 2.7641 3.7523 3.7523 3.7814 3.7814 5.7742 5.7742 5.8646 5.8646 6.4979 6.4979 23.0461 23.0461 24.5099 24.5099 25.1459 25.1459 29.4327 29.4327 k = 0.0431-0.0151-0.0117 ( 735 PWs) bands (ev): 2.7791 2.7791 3.7540 3.7540 3.7839 3.7839 5.7751 5.7751 5.8638 5.8638 6.4968 6.4968 22.9888 22.9888 24.4645 24.4645 25.1063 25.1063 29.5036 29.5036 k = 0.0517-0.0181-0.0140 ( 735 PWs) bands (ev): 2.7973 2.7973 3.7559 3.7559 3.7872 3.7872 5.7762 5.7762 5.8628 5.8628 6.4954 6.4954 22.9119 22.9119 24.4100 24.4100 25.0748 25.0748 29.5719 29.5719 k = 0.0603-0.0211-0.0164 ( 735 PWs) bands (ev): 2.8186 2.8186 3.7580 3.7580 3.7915 3.7915 5.7776 5.7776 5.8617 5.8617 6.4939 6.4939 22.8123 22.8123 24.3515 24.3515 25.0534 25.0534 29.6328 29.6328 k = 0.0690-0.0241-0.0187 ( 731 PWs) bands (ev): 2.8428 2.8428 3.7601 3.7601 3.7968 3.7968 5.7791 5.7791 5.8605 5.8605 6.4922 6.4922 22.6880 22.6880 24.2947 24.2947 25.0419 25.0419 29.6838 29.6838 k = 0.0776-0.0271-0.0210 ( 731 PWs) bands (ev): 2.8699 2.8699 3.7623 3.7623 3.8034 3.8034 5.7809 5.7809 5.8592 5.8592 6.4904 6.4904 22.5386 22.5386 24.2445 24.2445 25.0385 25.0385 29.7245 29.7245 k = 0.0862-0.0301-0.0234 ( 732 PWs) bands (ev): 2.8995 2.8995 3.7644 3.7644 3.8115 3.8115 5.7829 5.7829 5.8579 5.8579 6.4885 6.4885 22.3651 22.3651 24.2036 24.2036 25.0417 25.0417 29.7561 29.7561 k = 0.0948-0.0331-0.0257 ( 732 PWs) bands (ev): 2.9314 2.9314 3.7665 3.7665 3.8213 3.8213 5.7851 5.7851 5.8567 5.8567 6.4865 6.4865 22.1700 22.1700 24.1728 24.1728 25.0500 25.0500 29.7804 29.7804 k = 0.1034-0.0361-0.0281 ( 733 PWs) bands (ev): 2.9655 2.9655 3.7685 3.7685 3.8329 3.8329 5.7875 5.7875 5.8556 5.8556 6.4844 6.4844 21.9564 21.9564 24.1515 24.1515 25.0621 25.0621 29.7989 29.7989 k = 0.1121-0.0392-0.0304 ( 731 PWs) bands (ev): 3.0012 3.0012 3.7704 3.7704 3.8467 3.8467 5.7900 5.7900 5.8547 5.8547 6.4824 6.4824 21.7275 21.7275 24.1385 24.1385 25.0771 25.0771 29.8133 29.8133 k = 0.1207-0.0422-0.0327 ( 735 PWs) bands (ev): 3.0382 3.0382 3.7723 3.7723 3.8631 3.8631 5.7926 5.7926 5.8543 5.8543 6.4803 6.4803 21.4861 21.4861 24.1323 24.1323 25.0943 25.0943 29.8246 29.8246 k = 0.1293-0.0452-0.0351 ( 735 PWs) bands (ev): 3.0761 3.0761 3.7742 3.7742 3.8823 3.8823 5.7950 5.7950 5.8544 5.8544 6.4784 6.4784 21.2347 21.2347 24.1316 24.1316 25.1131 25.1131 29.8339 29.8339 k = 0.1379-0.0482-0.0374 ( 735 PWs) bands (ev): 3.1142 3.1142 3.7759 3.7759 3.9048 3.9048 5.7972 5.7972 5.8554 5.8554 6.4765 6.4765 20.9753 20.9753 24.1351 24.1351 25.1330 25.1330 29.8418 29.8418 k = 0.1466-0.0512-0.0397 ( 733 PWs) bands (ev): 3.1520 3.1520 3.7776 3.7776 3.9312 3.9312 5.7989 5.7989 5.8574 5.8574 6.4749 6.4749 20.7096 20.7096 24.1418 24.1418 25.1535 25.1535 29.8490 29.8490 k = 0.1552-0.0542-0.0421 ( 733 PWs) bands (ev): 3.1888 3.1888 3.7792 3.7792 3.9620 3.9620 5.8001 5.8001 5.8608 5.8608 6.4734 6.4734 20.4388 20.4388 24.1507 24.1507 25.1741 25.1741 29.8557 29.8557 k = 0.1638-0.0572-0.0444 ( 731 PWs) bands (ev): 3.2240 3.2240 3.7808 3.7808 3.9976 3.9976 5.8006 5.8006 5.8656 5.8656 6.4721 6.4721 20.1642 20.1642 24.1612 24.1612 25.1947 25.1947 29.8624 29.8624 k = 0.1724-0.0602-0.0468 ( 733 PWs) bands (ev): 3.2572 3.2572 3.7822 3.7822 4.0385 4.0385 5.8006 5.8006 5.8721 5.8721 6.4711 6.4711 19.8865 19.8865 24.1724 24.1724 25.2147 25.2147 29.8690 29.8690 k = 0.1810-0.0633-0.0491 ( 735 PWs) bands (ev): 3.2877 3.2877 3.7836 3.7836 4.0851 4.0851 5.7999 5.7999 5.8801 5.8801 6.4704 6.4704 19.6065 19.6065 24.1838 24.1838 25.2339 25.2339 29.8757 29.8757 k = 0.1897-0.0663-0.0514 ( 737 PWs) bands (ev): 3.3152 3.3152 3.7848 3.7848 4.1373 4.1373 5.7989 5.7989 5.8897 5.8897 6.4701 6.4701 19.3248 19.3248 24.1950 24.1950 25.2519 25.2519 29.8825 29.8825 k = 0.1983-0.0693-0.0538 ( 737 PWs) bands (ev): 3.3397 3.3397 3.7859 3.7859 4.1954 4.1954 5.7977 5.7977 5.9010 5.9010 6.4701 6.4701 19.0419 19.0419 24.2054 24.2054 25.2686 25.2686 29.8894 29.8895 k = 0.2069-0.0723-0.0561 ( 737 PWs) bands (ev): 3.3611 3.3611 3.7869 3.7869 4.2589 4.2589 5.7963 5.7963 5.9140 5.9140 6.4705 6.4705 18.7584 18.7584 24.2146 24.2146 25.2837 25.2837 29.8962 29.8962 k = 0.2155-0.0753-0.0585 ( 737 PWs) bands (ev): 3.3795 3.3795 3.7877 3.7877 4.3275 4.3275 5.7949 5.7949 5.9289 5.9289 6.4714 6.4714 18.4744 18.4744 24.2224 24.2224 25.2970 25.2970 29.9023 29.9023 k = 0.2241-0.0783-0.0608 ( 740 PWs) bands (ev): 3.3951 3.3951 3.7884 3.7884 4.4008 4.4008 5.7937 5.7937 5.9458 5.9458 6.4727 6.4727 18.1902 18.1902 24.2284 24.2284 25.3082 25.3082 29.9072 29.9072 k = 0.2328-0.0813-0.0631 ( 741 PWs) bands (ev): 3.4081 3.4081 3.7890 3.7890 4.4780 4.4780 5.7926 5.7926 5.9651 5.9651 6.4746 6.4746 17.9064 17.9064 24.2324 24.2324 25.3173 25.3173 29.9098 29.9098 k = 0.2414-0.0843-0.0655 ( 743 PWs) bands (ev): 3.4189 3.4189 3.7893 3.7893 4.5584 4.5584 5.7919 5.7919 5.9870 5.9870 6.4769 6.4769 17.6229 17.6229 24.2342 24.2342 25.3241 25.3241 29.9085 29.9085 k = 0.2500-0.0874-0.0678 ( 743 PWs) bands (ev): 3.4276 3.4276 3.7896 3.7896 4.6410 4.6410 5.7916 5.7916 6.0120 6.0120 6.4798 6.4798 17.3402 17.3402 24.2338 24.2338 25.3287 25.3287 29.9017 29.9017 k = 0.2586-0.0904-0.0701 ( 745 PWs) bands (ev): 3.4346 3.4346 3.7897 3.7897 4.7250 4.7250 5.7919 5.7919 6.0407 6.0407 6.4833 6.4833 17.0582 17.0582 24.2309 24.2309 25.3308 25.3308 29.8893 29.8893 k = 0.2672-0.0934-0.0725 ( 747 PWs) bands (ev): 3.4400 3.4400 3.7896 3.7896 4.8093 4.8093 5.7928 5.7928 6.0737 6.0737 6.4874 6.4874 16.7772 16.7772 24.2256 24.2256 25.3305 25.3305 29.8723 29.8723 k = 0.2759-0.0964-0.0748 ( 748 PWs) bands (ev): 3.4440 3.4440 3.7894 3.7894 4.8924 4.8924 5.7944 5.7944 6.1120 6.1120 6.4923 6.4923 16.4974 16.4974 24.2180 24.2180 25.3280 25.3280 29.8518 29.8518 k = 0.2845-0.0994-0.0772 ( 750 PWs) bands (ev): 3.4469 3.4469 3.7890 3.7890 4.9731 4.9731 5.7969 5.7969 6.1563 6.1563 6.4981 6.4981 16.2189 16.2189 24.2080 24.2080 25.3231 25.3231 29.8286 29.8286 k = 0.2931-0.1024-0.0795 ( 745 PWs) bands (ev): 3.4487 3.4487 3.7885 3.7885 5.0500 5.0500 5.8003 5.8003 6.2075 6.2075 6.5052 6.5052 15.9419 15.9419 24.1958 24.1958 25.3162 25.3162 29.8035 29.8035 k = 0.3017-0.1054-0.0818 ( 745 PWs) bands (ev): 3.4497 3.4497 3.7878 3.7878 5.1216 5.1216 5.8047 5.8047 6.2659 6.2659 6.5142 6.5142 15.6663 15.6663 24.1816 24.1816 25.3071 25.3071 29.7767 29.7767 k = 0.3103-0.1084-0.0842 ( 741 PWs) bands (ev): 3.4499 3.4499 3.7870 3.7870 5.1867 5.1867 5.8102 5.8102 6.3307 6.3307 6.5272 6.5272 15.3924 15.3924 24.1654 24.1654 25.2962 25.2962 29.7488 29.7488 k = 0.3190-0.1115-0.0865 ( 741 PWs) bands (ev): 3.4495 3.4495 3.7861 3.7861 5.2445 5.2445 5.8167 5.8167 6.3972 6.3972 6.5493 6.5493 15.1203 15.1203 24.1476 24.1476 25.2835 25.2835 29.7197 29.7197 k = 0.3276-0.1145-0.0888 ( 739 PWs) bands (ev): 3.4486 3.4486 3.7851 3.7851 5.2947 5.2947 5.8241 5.8241 6.4522 6.4522 6.5942 6.5942 14.8500 14.8500 24.1283 24.1283 25.2693 25.2693 29.6900 29.6900 k = 0.3362-0.1175-0.0912 ( 739 PWs) bands (ev): 3.4472 3.4472 3.7840 3.7840 5.3372 5.3372 5.8323 5.8323 6.4848 6.4848 6.6724 6.6724 14.5816 14.5816 24.1079 24.1079 25.2538 25.2538 29.6596 29.6596 k = 0.3448-0.1205-0.0935 ( 741 PWs) bands (ev): 3.4455 3.4455 3.7829 3.7829 5.3727 5.3727 5.8412 5.8412 6.5029 6.5029 6.7758 6.7758 14.3152 14.3152 24.0864 24.0864 25.2373 25.2373 29.6287 29.6287 k = 0.3534-0.1235-0.0959 ( 741 PWs) bands (ev): 3.4435 3.4435 3.7816 3.7816 5.4018 5.4018 5.8505 5.8505 6.5151 6.5151 6.8948 6.8948 14.0508 14.0508 24.0643 24.0643 25.2199 25.2199 29.5974 29.5974 k = 0.3621-0.1265-0.0982 ( 741 PWs) bands (ev): 3.4412 3.4412 3.7804 3.7804 5.4255 5.4255 5.8601 5.8601 6.5249 6.5249 7.0253 7.0253 13.7887 13.7887 24.0417 24.0417 25.2019 25.2019 29.5659 29.5659 k = 0.3707-0.1295-0.1005 ( 741 PWs) bands (ev): 3.4388 3.4388 3.7791 3.7791 5.4446 5.4446 5.8697 5.8697 6.5334 6.5334 7.1652 7.1652 13.5288 13.5288 24.0190 24.0190 25.1836 25.1836 29.5341 29.5341 k = 0.3793-0.1325-0.1029 ( 741 PWs) bands (ev): 3.4364 3.4364 3.7778 3.7778 5.4599 5.4599 5.8792 5.8792 6.5411 6.5411 7.3133 7.3133 13.2712 13.2712 23.9964 23.9964 25.1652 25.1652 29.5022 29.5022 k = 0.3879-0.1355-0.1052 ( 739 PWs) bands (ev): 3.4338 3.4338 3.7765 3.7765 5.4721 5.4721 5.8884 5.8884 6.5484 6.5484 7.4685 7.4685 13.0160 13.0160 23.9742 23.9742 25.1469 25.1469 29.4704 29.4704 k = 0.3966-0.1386-0.1076 ( 739 PWs) bands (ev): 3.4313 3.4313 3.7752 3.7752 5.4819 5.4819 5.8971 5.8971 6.5552 6.5552 7.6303 7.6303 12.7633 12.7633 23.9526 23.9526 25.1290 25.1290 29.4389 29.4389 k = 0.4052-0.1416-0.1099 ( 736 PWs) bands (ev): 3.4288 3.4288 3.7739 3.7739 5.4897 5.4897 5.9054 5.9054 6.5616 6.5616 7.7980 7.7980 12.5131 12.5131 23.9318 23.9318 25.1117 25.1117 29.4080 29.4080 k = 0.4138-0.1446-0.1122 ( 736 PWs) bands (ev): 3.4264 3.4264 3.7727 3.7727 5.4960 5.4960 5.9132 5.9132 6.5675 6.5675 7.9711 7.9711 12.2654 12.2654 23.9120 23.9120 25.0951 25.0951 29.3781 29.3781 k = 0.4224-0.1476-0.1146 ( 740 PWs) bands (ev): 3.4241 3.4241 3.7716 3.7716 5.5009 5.5009 5.9203 5.9203 6.5731 6.5731 8.1494 8.1494 12.0205 12.0205 23.8935 23.8935 25.0795 25.0795 29.3496 29.3496 k = 0.4310-0.1506-0.1169 ( 738 PWs) bands (ev): 3.4220 3.4220 3.7705 3.7705 5.5048 5.5048 5.9267 5.9267 6.5781 6.5781 8.3324 8.3324 11.7782 11.7782 23.8765 23.8765 25.0651 25.0651 29.3229 29.3229 k = 0.4397-0.1536-0.1192 ( 742 PWs) bands (ev): 3.4200 3.4200 3.7696 3.7696 5.5079 5.5079 5.9324 5.9324 6.5827 6.5827 8.5200 8.5200 11.5387 11.5387 23.8610 23.8610 25.0519 25.0519 29.2983 29.2983 k = 0.4483-0.1566-0.1216 ( 744 PWs) bands (ev): 3.4183 3.4183 3.7687 3.7687 5.5104 5.5104 5.9374 5.9374 6.5867 6.5867 8.7118 8.7118 11.3021 11.3021 23.8473 23.8473 25.0403 25.0403 29.2764 29.2764 k = 0.4569-0.1596-0.1239 ( 744 PWs) bands (ev): 3.4168 3.4168 3.7680 3.7680 5.5122 5.5122 5.9417 5.9417 6.5902 6.5902 8.9078 8.9078 11.0685 11.0685 23.8355 23.8355 25.0302 25.0302 29.2573 29.2573 k = 0.4655-0.1627-0.1263 ( 748 PWs) bands (ev): 3.4155 3.4155 3.7674 3.7674 5.5137 5.5137 5.9452 5.9452 6.5931 6.5931 9.1077 9.1077 10.8379 10.8379 23.8257 23.8257 25.0218 25.0218 29.2413 29.2413 k = 0.4741-0.1657-0.1286 ( 752 PWs) bands (ev): 3.4145 3.4145 3.7669 3.7669 5.5147 5.5147 5.9479 5.9479 6.5954 6.5954 9.3113 9.3113 10.6104 10.6104 23.8180 23.8180 25.0151 25.0151 29.2287 29.2287 k = 0.4828-0.1687-0.1309 ( 752 PWs) bands (ev): 3.4138 3.4138 3.7665 3.7665 5.5154 5.5154 5.9499 5.9499 6.5970 6.5970 9.5184 9.5184 10.3863 10.3863 23.8124 23.8124 25.0103 25.0103 29.2195 29.2195 k = 0.4914-0.1717-0.1333 ( 754 PWs) bands (ev): 3.4134 3.4134 3.7663 3.7663 5.5158 5.5158 5.9510 5.9510 6.5980 6.5980 9.7282 9.7282 10.1664 10.1664 23.8090 23.8090 25.0074 25.0074 29.2140 29.2140 k = 0.5000-0.1747-0.1356 ( 754 PWs) bands (ev): 3.4132 3.4132 3.7662 3.7662 5.5159 5.5159 5.9514 5.9514 6.5983 6.5983 9.9109 9.9109 9.9803 9.9803 23.8079 23.8079 25.0065 25.0065 29.2121 29.2122 k = 0.5000-0.1747-0.1356 ( 754 PWs) bands (ev): 3.4132 3.4132 3.7662 3.7662 5.5159 5.5159 5.9514 5.9514 6.5983 6.5983 9.9109 9.9109 9.9803 9.9803 23.8079 23.8079 25.0065 25.0065 29.2121 29.2121 k = 0.5000-0.1689-0.1431 ( 754 PWs) bands (ev): 3.4140 3.4140 3.7664 3.7664 5.5153 5.5153 5.9516 5.9516 6.5976 6.5976 9.9140 9.9140 9.9809 9.9809 23.7978 23.7978 24.9938 24.9938 29.2083 29.2083 k = 0.5000-0.1631-0.1506 ( 754 PWs) bands (ev): 3.4163 3.4163 3.7669 3.7669 5.5135 5.5135 5.9521 5.9521 6.5955 6.5955 9.9233 9.9233 9.9830 9.9830 23.7674 23.7674 24.9564 24.9564 29.1980 29.1980 k = 0.5000-0.1573-0.1580 ( 750 PWs) bands (ev): 3.4200 3.4200 3.7677 3.7677 5.5104 5.5104 5.9529 5.9529 6.5921 6.5921 9.9384 9.9384 9.9868 9.9868 23.7173 23.7173 24.8958 24.8958 29.1842 29.1842 k = 0.5000-0.1515-0.1655 ( 750 PWs) bands (ev): 3.4253 3.4253 3.7688 3.7688 5.5060 5.5060 5.9542 5.9542 6.5874 6.5874 9.9578 9.9578 9.9937 9.9937 23.6478 23.6478 24.8146 24.8146 29.1701 29.1701 k = 0.5000-0.1457-0.1730 ( 750 PWs) bands (ev): 3.4320 3.4320 3.7703 3.7703 5.5005 5.5005 5.9558 5.9558 6.5815 6.5815 9.9765 9.9765 10.0086 10.0086 23.5599 23.5599 24.7156 24.7156 29.1580 29.1580 k = 0.5000-0.1399-0.1805 ( 748 PWs) bands (ev): 3.4400 3.4400 3.7721 3.7721 5.4937 5.4937 5.9579 5.9579 6.5745 6.5745 9.9888 9.9888 10.0372 10.0372 23.4545 23.4545 24.6017 24.6017 29.1499 29.1499 k = 0.5000-0.1341-0.1879 ( 746 PWs) bands (ev): 3.4493 3.4493 3.7743 3.7743 5.4857 5.4857 5.9605 5.9605 6.5665 6.5665 9.9979 9.9979 10.0759 10.0759 23.3328 23.3328 24.4755 24.4755 29.1470 29.1470 k = 0.5000-0.1283-0.1954 ( 750 PWs) bands (ev): 3.4599 3.4599 3.7768 3.7768 5.4766 5.4766 5.9636 5.9636 6.5577 6.5577 10.0068 10.0068 10.1218 10.1218 23.1962 23.1962 24.3392 24.3392 29.1504 29.1504 k = 0.5000-0.1225-0.2029 ( 748 PWs) bands (ev): 3.4716 3.4716 3.7798 3.7798 5.4664 5.4664 5.9673 5.9673 6.5482 6.5482 10.0164 10.0164 10.1738 10.1738 23.0463 23.0463 24.1949 24.1949 29.1607 29.1607 k = 0.5000-0.1167-0.2104 ( 748 PWs) bands (ev): 3.4844 3.4844 3.7831 3.7831 5.4552 5.4552 5.9716 5.9716 6.5381 6.5381 10.0269 10.0269 10.2313 10.2313 22.8846 22.8846 24.0439 24.0439 29.1780 29.1780 k = 0.5000-0.1109-0.2178 ( 748 PWs) bands (ev): 3.4980 3.4980 3.7869 3.7869 5.4430 5.4430 5.9765 5.9765 6.5276 6.5276 10.0386 10.0386 10.2941 10.2941 22.7128 22.7128 23.8874 23.8874 29.2026 29.2026 k = 0.5000-0.1051-0.2253 ( 742 PWs) bands (ev): 3.5124 3.5124 3.7912 3.7912 5.4301 5.4301 5.9820 5.9820 6.5167 6.5167 10.0516 10.0516 10.3618 10.3618 22.5325 22.5325 23.7263 23.7263 29.2344 29.2344 k = 0.5000-0.0993-0.2328 ( 744 PWs) bands (ev): 3.5275 3.5275 3.7960 3.7960 5.4164 5.4164 5.9881 5.9881 6.5058 6.5058 10.0659 10.0659 10.4342 10.4342 22.3450 22.3450 23.5611 23.5611 29.2733 29.2733 k = 0.5000-0.0935-0.2403 ( 744 PWs) bands (ev): 3.5431 3.5431 3.8013 3.8013 5.4022 5.4022 5.9946 5.9946 6.4947 6.4947 10.0817 10.0817 10.5110 10.5110 22.1518 22.1518 23.3926 23.3926 29.3190 29.3190 k = 0.5000-0.0877-0.2477 ( 742 PWs) bands (ev): 3.5590 3.5590 3.8072 3.8072 5.3875 5.3875 6.0017 6.0017 6.4838 6.4838 10.0991 10.0991 10.5921 10.5921 21.9540 21.9540 23.2211 23.2211 29.3712 29.3712 k = 0.5000-0.0819-0.2552 ( 740 PWs) bands (ev): 3.5751 3.5751 3.8137 3.8137 5.3727 5.3727 6.0092 6.0092 6.4731 6.4731 10.1181 10.1181 10.6771 10.6771 21.7528 21.7528 23.0470 23.0470 29.4296 29.4296 k = 0.5000-0.0761-0.2627 ( 734 PWs) bands (ev): 3.5912 3.5912 3.8207 3.8207 5.3577 5.3577 6.0169 6.0169 6.4627 6.4627 10.1388 10.1388 10.7660 10.7660 21.5491 21.5491 22.8708 22.8708 29.4937 29.4937 k = 0.5000-0.0703-0.2702 ( 732 PWs) bands (ev): 3.6072 3.6072 3.8284 3.8284 5.3429 5.3429 6.0248 6.0248 6.4528 6.4528 10.1614 10.1614 10.8584 10.8584 21.3436 21.3436 22.6926 22.6926 29.5630 29.5630 k = 0.5000-0.0645-0.2776 ( 732 PWs) bands (ev): 3.6228 3.6228 3.8367 3.8367 5.3283 5.3283 6.0328 6.0328 6.4436 6.4436 10.1859 10.1859 10.9543 10.9543 21.1373 21.1373 22.5128 22.5128 29.6368 29.6368 k = 0.5000-0.0587-0.2851 ( 734 PWs) bands (ev): 3.6381 3.6381 3.8455 3.8455 5.3141 5.3141 6.0407 6.0407 6.4351 6.4351 10.2125 10.2125 11.0533 11.0533 20.9306 20.9306 22.3316 22.3316 29.7142 29.7142 k = 0.5000-0.0529-0.2926 ( 738 PWs) bands (ev): 3.6529 3.6529 3.8548 3.8548 5.3005 5.3005 6.0483 6.0483 6.4275 6.4275 10.2413 10.2413 11.1554 11.1554 20.7243 20.7243 22.1494 22.1494 29.7941 29.7941 k = 0.5000-0.0471-0.3001 ( 738 PWs) bands (ev): 3.6671 3.6671 3.8646 3.8646 5.2876 5.2876 6.0554 6.0554 6.4210 6.4210 10.2724 10.2724 11.2603 11.2603 20.5188 20.5188 21.9663 21.9663 29.8748 29.8748 k = 0.5000-0.0413-0.3075 ( 740 PWs) bands (ev): 3.6806 3.6806 3.8747 3.8747 5.2757 5.2757 6.0619 6.0619 6.4157 6.4157 10.3059 10.3059 11.3679 11.3679 20.3147 20.3147 21.7826 21.7826 29.9534 29.9534 k = 0.5000-0.0355-0.3150 ( 746 PWs) bands (ev): 3.6936 3.6936 3.8849 3.8849 5.2647 5.2647 6.0675 6.0675 6.4118 6.4118 10.3420 10.3420 11.4781 11.4781 20.1122 20.1122 21.5984 21.5984 30.0251 30.0251 k = 0.5000-0.0297-0.3225 ( 748 PWs) bands (ev): 3.7059 3.7059 3.8952 3.8952 5.2548 5.2548 6.0722 6.0722 6.4093 6.4093 10.3808 10.3808 11.5906 11.5906 19.9119 19.9119 21.4143 21.4143 30.0801 30.0801 k = 0.5000-0.0239-0.3300 ( 748 PWs) bands (ev): 3.7176 3.7176 3.9054 3.9054 5.2462 5.2462 6.0757 6.0757 6.4084 6.4084 10.4225 10.4225 11.7054 11.7054 19.7142 19.7142 21.2302 21.2302 30.0971 30.0971 k = 0.5000-0.0180-0.3374 ( 748 PWs) bands (ev): 3.7288 3.7288 3.9153 3.9153 5.2388 5.2388 6.0779 6.0779 6.4090 6.4090 10.4671 10.4671 11.8222 11.8222 19.5192 19.5192 21.0463 21.0463 30.0528 30.0528 k = 0.5000-0.0122-0.3449 ( 750 PWs) bands (ev): 3.7395 3.7395 3.9247 3.9247 5.2327 5.2327 6.0789 6.0789 6.4112 6.4112 10.5148 10.5148 11.9408 11.9408 19.3273 19.3273 20.8628 20.8628 29.9661 29.9661 k = 0.5000-0.0064-0.3524 ( 750 PWs) bands (ev): 3.7498 3.7498 3.9336 3.9336 5.2280 5.2280 6.0786 6.0786 6.4149 6.4149 10.5657 10.5657 12.0612 12.0612 19.1388 19.1388 20.6800 20.6800 29.8650 29.8650 k = 0.5000-0.0006-0.3599 ( 752 PWs) bands (ev): 3.7597 3.7597 3.9419 3.9419 5.2246 5.2246 6.0771 6.0771 6.4199 6.4199 10.6199 10.6199 12.1831 12.1831 18.9540 18.9540 20.4980 20.4980 29.7595 29.7595 k = 0.5000 0.0052-0.3673 ( 752 PWs) bands (ev): 3.7692 3.7692 3.9494 3.9494 5.2225 5.2225 6.0745 6.0745 6.4260 6.4260 10.6775 10.6775 12.3065 12.3065 18.7732 18.7732 20.3170 20.3170 29.6521 29.6521 k = 0.5000 0.0110-0.3748 ( 752 PWs) bands (ev): 3.7784 3.7784 3.9561 3.9561 5.2217 5.2217 6.0709 6.0709 6.4331 6.4331 10.7386 10.7386 12.4309 12.4309 18.5966 18.5966 20.1374 20.1374 29.5423 29.5423 k = 0.5000 0.0168-0.3823 ( 750 PWs) bands (ev): 3.7874 3.7874 3.9620 3.9620 5.2221 5.2221 6.0665 6.0665 6.4410 6.4410 10.8033 10.8033 12.5564 12.5564 18.4244 18.4244 19.9592 19.9592 29.4266 29.4266 k = 0.5000 0.0226-0.3898 ( 746 PWs) bands (ev): 3.7960 3.7960 3.9671 3.9671 5.2236 5.2236 6.0613 6.0613 6.4494 6.4494 10.8717 10.8717 12.6826 12.6826 18.2570 18.2570 19.7826 19.7826 29.2979 29.2979 k = 0.5000 0.0284-0.3972 ( 746 PWs) bands (ev): 3.8043 3.8043 3.9715 3.9715 5.2262 5.2262 6.0556 6.0556 6.4581 6.4581 10.9438 10.9438 12.8092 12.8092 18.0946 18.0946 19.6079 19.6079 29.1487 29.1487 k = 0.5000 0.0342-0.4047 ( 748 PWs) bands (ev): 3.8124 3.8124 3.9751 3.9751 5.2297 5.2297 6.0495 6.0495 6.4671 6.4671 11.0195 11.0195 12.9359 12.9359 17.9374 17.9374 19.4355 19.4355 28.9813 28.9813 k = 0.5000 0.0400-0.4122 ( 748 PWs) bands (ev): 3.8201 3.8201 3.9781 3.9781 5.2341 5.2341 6.0430 6.0430 6.4760 6.4760 11.0990 11.0990 13.0625 13.0625 17.7857 17.7857 19.2655 19.2655 28.8029 28.8029 k = 0.5000 0.0458-0.4197 ( 742 PWs) bands (ev): 3.8274 3.8274 3.9806 3.9806 5.2393 5.2393 6.0363 6.0363 6.4849 6.4849 11.1821 11.1821 13.1886 13.1886 17.6398 17.6398 19.0984 19.0984 28.6192 28.6192 k = 0.5000 0.0516-0.4271 ( 742 PWs) bands (ev): 3.8343 3.8343 3.9825 3.9825 5.2451 5.2451 6.0294 6.0294 6.4936 6.4936 11.2688 11.2688 13.3136 13.3136 17.5000 17.5000 18.9345 18.9345 28.4324 28.4324 k = 0.5000 0.0574-0.4346 ( 742 PWs) bands (ev): 3.8408 3.8408 3.9841 3.9841 5.2514 5.2514 6.0223 6.0223 6.5021 6.5021 11.3590 11.3590 13.4371 13.4371 17.3666 17.3666 18.7744 18.7744 28.2444 28.2444 k = 0.5000 0.0632-0.4421 ( 742 PWs) bands (ev): 3.8468 3.8468 3.9854 3.9854 5.2582 5.2582 6.0152 6.0152 6.5102 6.5102 11.4525 11.4525 13.5585 13.5585 17.2399 17.2399 18.6186 18.6186 28.0561 28.0561 k = 0.5000 0.0690-0.4496 ( 742 PWs) bands (ev): 3.8523 3.8523 3.9865 3.9865 5.2654 5.2654 6.0081 6.0081 6.5180 6.5180 11.5492 11.5492 13.6769 13.6769 17.1204 17.1204 18.4677 18.4677 27.8681 27.8681 k = 0.5000 0.0748-0.4570 ( 740 PWs) bands (ev): 3.8571 3.8571 3.9874 3.9874 5.2729 5.2729 6.0009 6.0009 6.5255 6.5255 11.6488 11.6488 13.7917 13.7917 17.0083 17.0083 18.3225 18.3225 27.6810 27.6810 k = 0.5000 0.0806-0.4645 ( 738 PWs) bands (ev): 3.8613 3.8613 3.9883 3.9883 5.2807 5.2807 5.9938 5.9938 6.5326 6.5326 11.7510 11.7510 13.9017 13.9017 16.9040 16.9040 18.1840 18.1840 27.4951 27.4951 k = 0.5000 0.0864-0.4720 ( 738 PWs) bands (ev): 3.8649 3.8649 3.9892 3.9892 5.2886 5.2886 5.9868 5.9868 6.5394 6.5394 11.8556 11.8556 14.0057 14.0057 16.8080 16.8080 18.0533 18.0533 27.3105 27.3105 k = 0.5000 0.0922-0.4795 ( 742 PWs) bands (ev): 3.8677 3.8677 3.9900 3.9900 5.2967 5.2967 5.9799 5.9799 6.5459 6.5459 11.9620 11.9620 14.1024 14.1024 16.7205 16.7205 17.9317 17.9317 27.1274 27.1274 k = 0.5000 0.0980-0.4869 ( 740 PWs) bands (ev): 3.8698 3.8698 3.9909 3.9909 5.3048 5.3048 5.9731 5.9731 6.5522 6.5522 12.0698 12.0698 14.1905 14.1905 16.6419 16.6419 17.8210 17.8210 26.9465 26.9465 k = 0.5000 0.1038-0.4944 ( 742 PWs) bands (ev): 3.8713 3.8713 3.9917 3.9917 5.3129 5.3129 5.9667 5.9667 6.5583 6.5583 12.1785 12.1785 14.2681 14.2681 16.5723 16.5723 17.7231 17.7231 26.7675 26.7675 k = 0.5000 0.1096-0.5019 ( 742 PWs) bands (ev): 3.8720 3.8720 3.9925 3.9925 5.3209 5.3209 5.9605 5.9605 6.5643 6.5643 12.2875 12.2875 14.3337 14.3337 16.5117 16.5117 17.6401 17.6401 26.5907 26.5907 k = 0.5000 0.1154-0.5094 ( 742 PWs) bands (ev): 3.8721 3.8721 3.9932 3.9932 5.3287 5.3287 5.9548 5.9548 6.5702 6.5702 12.3961 12.3961 14.3858 14.3858 16.4599 16.4599 17.5744 17.5744 26.4163 26.4163 k = 0.5000 0.1212-0.5168 ( 742 PWs) bands (ev): 3.8716 3.8716 3.9937 3.9937 5.3363 5.3363 5.9498 5.9498 6.5761 6.5761 12.5034 12.5034 14.4231 14.4231 16.4166 16.4166 17.5281 17.5281 26.2444 26.2444 k = 0.5000 0.1270-0.5243 ( 736 PWs) bands (ev): 3.8706 3.8706 3.9940 3.9940 5.3435 5.3435 5.9456 5.9456 6.5820 6.5820 12.6087 12.6087 14.4448 14.4448 16.3818 16.3818 17.5030 17.5030 26.0752 26.0752 k = 0.5000 0.1328-0.5318 ( 746 PWs) bands (ev): 3.8689 3.8689 3.9941 3.9941 5.3501 5.3501 5.9423 5.9423 6.5880 6.5880 12.7109 12.7109 14.4505 14.4505 16.3553 16.3553 17.4998 17.4998 25.9085 25.9085 k = 0.5000 0.1386-0.5393 ( 746 PWs) bands (ev): 3.8667 3.8667 3.9938 3.9938 5.3560 5.3560 5.9403 5.9403 6.5941 6.5941 12.8092 12.8092 14.4405 14.4405 16.3377 16.3377 17.5192 17.5192 25.7449 25.7449 k = 0.5000 0.1444-0.5467 ( 748 PWs) bands (ev): 3.8640 3.8640 3.9932 3.9932 5.3611 5.3611 5.9398 5.9398 6.6004 6.6004 12.9025 12.9025 14.4153 14.4153 16.3301 16.3301 17.5598 17.5598 25.5843 25.5843 k = 0.6987 0.2855 0.0043 ( 748 PWs) bands (ev): 3.8640 3.8640 3.9932 3.9932 5.3611 5.3611 5.9398 5.9398 6.6004 6.6004 12.9025 12.9025 14.4153 14.4153 16.3301 16.3301 17.5598 17.5598 25.5843 25.5843 k = 0.6934 0.2874 0.0116 ( 748 PWs) bands (ev): 3.8609 3.8609 3.9922 3.9922 5.3650 5.3650 5.9410 5.9410 6.6067 6.6067 12.9883 12.9883 14.3770 14.3770 16.3336 16.3336 17.6188 17.6188 25.4299 25.4299 k = 0.6880 0.2892 0.0190 ( 746 PWs) bands (ev): 3.8572 3.8572 3.9909 3.9909 5.3679 5.3679 5.9441 5.9441 6.6132 6.6132 13.0676 13.0676 14.3265 14.3265 16.3492 16.3492 17.6948 17.6948 25.2787 25.2787 k = 0.6826 0.2911 0.0263 ( 746 PWs) bands (ev): 3.8531 3.8531 3.9892 3.9892 5.3695 5.3695 5.9493 5.9493 6.6198 6.6198 13.1397 13.1397 14.2651 14.2651 16.3782 16.3782 17.7855 17.7855 25.1307 25.1307 k = 0.6773 0.2930 0.0336 ( 744 PWs) bands (ev): 3.8484 3.8484 3.9871 3.9871 5.3698 5.3698 5.9568 5.9568 6.6267 6.6267 13.2042 13.2042 14.1945 14.1945 16.4214 16.4214 17.8890 17.8890 24.9863 24.9863 k = 0.6719 0.2949 0.0409 ( 746 PWs) bands (ev): 3.8431 3.8431 3.9848 3.9848 5.3687 5.3687 5.9667 5.9667 6.6337 6.6337 13.2605 13.2605 14.1161 14.1161 16.4790 16.4790 18.0033 18.0033 24.8452 24.8452 k = 0.6665 0.2968 0.0483 ( 750 PWs) bands (ev): 3.8373 3.8373 3.9821 3.9821 5.3662 5.3662 5.9790 5.9790 6.6410 6.6410 13.3087 13.3087 14.0316 14.0316 16.5513 16.5513 18.1265 18.1265 24.7078 24.7078 k = 0.6611 0.2986 0.0556 ( 750 PWs) bands (ev): 3.8310 3.8310 3.9791 3.9791 5.3624 5.3624 5.9937 5.9937 6.6485 6.6485 13.3485 13.3485 13.9425 13.9425 16.6377 16.6377 18.2576 18.2576 24.5742 24.5742 k = 0.6558 0.3005 0.0629 ( 748 PWs) bands (ev): 3.8240 3.8240 3.9759 3.9759 5.3575 5.3575 6.0108 6.0108 6.6561 6.6561 13.3796 13.3796 13.8508 13.8508 16.7376 16.7376 18.3951 18.3951 24.4446 24.4446 k = 0.6504 0.3024 0.0703 ( 748 PWs) bands (ev): 3.8164 3.8164 3.9726 3.9726 5.3515 5.3515 6.0301 6.0301 6.6640 6.6640 13.4010 13.4010 13.7592 13.7592 16.8499 16.8499 18.5381 18.5381 24.3190 24.3190 k = 0.6450 0.3043 0.0776 ( 750 PWs) bands (ev): 3.8083 3.8083 3.9690 3.9690 5.3446 5.3446 6.0516 6.0516 6.6721 6.6721 13.4093 13.4093 13.6726 13.6726 16.9738 16.9738 18.6856 18.6856 24.1977 24.1977 k = 0.6397 0.3061 0.0849 ( 750 PWs) bands (ev): 3.7996 3.7996 3.9654 3.9654 5.3369 5.3369 6.0749 6.0749 6.6804 6.6804 13.3952 13.3952 13.6017 13.6017 17.1079 17.1079 18.8369 18.8369 24.0808 24.0808 k = 0.6343 0.3080 0.0923 ( 752 PWs) bands (ev): 3.7903 3.7903 3.9616 3.9616 5.3288 5.3288 6.0999 6.0999 6.6889 6.6889 13.3465 13.3465 13.5603 13.5603 17.2512 17.2512 18.9913 18.9913 23.9684 23.9684 k = 0.6289 0.3099 0.0996 ( 750 PWs) bands (ev): 3.7806 3.7806 3.9579 3.9579 5.3202 5.3202 6.1264 6.1264 6.6976 6.6976 13.2684 13.2684 13.5444 13.5444 17.4024 17.4024 19.1482 19.1482 23.8607 23.8607 k = 0.6235 0.3118 0.1069 ( 750 PWs) bands (ev): 3.7704 3.7704 3.9540 3.9540 5.3115 5.3115 6.1540 6.1540 6.7066 6.7066 13.1766 13.1766 13.5394 13.5394 17.5604 17.5604 19.3072 19.3072 23.7580 23.7580 k = 0.6182 0.3136 0.1142 ( 752 PWs) bands (ev): 3.7598 3.7598 3.9502 3.9502 5.3026 5.3026 6.1826 6.1826 6.7158 6.7158 13.0796 13.0796 13.5378 13.5378 17.7239 17.7239 19.4676 19.4676 23.6604 23.6604 k = 0.6128 0.3155 0.1216 ( 752 PWs) bands (ev): 3.7488 3.7488 3.9463 3.9463 5.2939 5.2939 6.2118 6.2118 6.7253 6.7253 12.9812 12.9812 13.5370 13.5370 17.8921 17.8921 19.6291 19.6291 23.5681 23.5681 k = 0.6074 0.3174 0.1289 ( 752 PWs) bands (ev): 3.7376 3.7376 3.9425 3.9425 5.2853 5.2853 6.2414 6.2414 6.7352 6.7352 12.8830 12.8830 13.5360 13.5360 18.0637 18.0638 19.7913 19.7913 23.4813 23.4813 k = 0.6021 0.3193 0.1362 ( 752 PWs) bands (ev): 3.7262 3.7262 3.9387 3.9387 5.2769 5.2769 6.2711 6.2711 6.7455 6.7455 12.7860 12.7860 13.5346 13.5346 18.2378 18.2378 19.9536 19.9536 23.4004 23.4004 k = 0.5967 0.3212 0.1436 ( 754 PWs) bands (ev): 3.7147 3.7147 3.9350 3.9350 5.2689 5.2689 6.3006 6.3006 6.7562 6.7562 12.6909 12.6909 13.5328 13.5328 18.4132 18.4132 20.1156 20.1156 23.3255 23.3255 k = 0.5913 0.3230 0.1509 ( 754 PWs) bands (ev): 3.7032 3.7032 3.9314 3.9314 5.2614 5.2614 6.3296 6.3296 6.7673 6.7673 12.5981 12.5981 13.5306 13.5306 18.5888 18.5888 20.2770 20.2770 23.2571 23.2571 k = 0.5859 0.3249 0.1582 ( 754 PWs) bands (ev): 3.6917 3.6917 3.9278 3.9278 5.2542 5.2542 6.3579 6.3579 6.7790 6.7790 12.5082 12.5082 13.5282 13.5282 18.7634 18.7634 20.4371 20.4371 23.1953 23.1953 k = 0.5806 0.3268 0.1656 ( 750 PWs) bands (ev): 3.6804 3.6804 3.9243 3.9243 5.2475 5.2475 6.3850 6.3850 6.7912 6.7912 12.4216 12.4216 13.5256 13.5256 18.9360 18.9360 20.5955 20.5955 23.1406 23.1406 k = 0.5752 0.3287 0.1729 ( 750 PWs) bands (ev): 3.6694 3.6694 3.9210 3.9210 5.2414 5.2414 6.4108 6.4108 6.8039 6.8039 12.3385 12.3385 13.5229 13.5229 19.1051 19.1051 20.7517 20.7517 23.0930 23.0930 k = 0.5698 0.3305 0.1802 ( 752 PWs) bands (ev): 3.6587 3.6587 3.9178 3.9178 5.2357 5.2357 6.4350 6.4350 6.8171 6.8171 12.2593 12.2593 13.5201 13.5201 19.2695 19.2695 20.9048 20.9048 23.0531 23.0531 k = 0.5645 0.3324 0.1875 ( 754 PWs) bands (ev): 3.6484 3.6484 3.9147 3.9147 5.2305 5.2305 6.4575 6.4575 6.8308 6.8308 12.1844 12.1844 13.5175 13.5175 19.4278 19.4278 21.0545 21.0545 23.0209 23.0209 k = 0.5591 0.3343 0.1949 ( 756 PWs) bands (ev): 3.6386 3.6386 3.9118 3.9118 5.2258 5.2258 6.4780 6.4780 6.8448 6.8448 12.1141 12.1141 13.5149 13.5149 19.5786 19.5786 21.1998 21.1998 22.9966 22.9966 k = 0.5537 0.3362 0.2022 ( 756 PWs) bands (ev): 3.6294 3.6294 3.9091 3.9091 5.2217 5.2217 6.4966 6.4966 6.8589 6.8589 12.0486 12.0486 13.5125 13.5125 19.7203 19.7203 21.3399 21.3399 22.9802 22.9802 k = 0.5483 0.3380 0.2095 ( 758 PWs) bands (ev): 3.6208 3.6208 3.9066 3.9066 5.2179 5.2179 6.5131 6.5131 6.8730 6.8730 11.9884 11.9884 13.5102 13.5102 19.8517 19.8517 21.4738 21.4738 22.9715 22.9715 k = 0.5430 0.3399 0.2169 ( 758 PWs) bands (ev): 3.6130 3.6130 3.9043 3.9043 5.2147 5.2147 6.5275 6.5275 6.8867 6.8867 11.9336 11.9336 13.5081 13.5081 19.9715 19.9715 21.6003 21.6003 22.9698 22.9698 k = 0.5376 0.3418 0.2242 ( 758 PWs) bands (ev): 3.6059 3.6059 3.9023 3.9023 5.2119 5.2119 6.5400 6.5400 6.8997 6.8997 11.8845 11.8845 13.5063 13.5063 20.0785 20.0785 21.7181 21.7181 22.9744 22.9744 k = 0.5322 0.3437 0.2315 ( 758 PWs) bands (ev): 3.5997 3.5997 3.9004 3.9004 5.2095 5.2095 6.5505 6.5505 6.9118 6.9118 11.8414 11.8414 13.5047 13.5047 20.1719 20.1719 21.8256 21.8256 22.9840 22.9840 k = 0.5269 0.3456 0.2389 ( 758 PWs) bands (ev): 3.5943 3.5943 3.8989 3.8989 5.2075 5.2075 6.5593 6.5593 6.9227 6.9227 11.8045 11.8045 13.5033 13.5033 20.2511 20.2511 21.9211 21.9211 22.9971 22.9971 k = 0.5215 0.3474 0.2462 ( 758 PWs) bands (ev): 3.5899 3.5899 3.8976 3.8976 5.2059 5.2059 6.5663 6.5663 6.9320 6.9320 11.7740 11.7740 13.5022 13.5022 20.3159 20.3159 22.0027 22.0027 23.0117 23.0117 k = 0.5161 0.3493 0.2535 ( 758 PWs) bands (ev): 3.5864 3.5864 3.8966 3.8966 5.2047 5.2047 6.5716 6.5716 6.9395 6.9395 11.7501 11.7501 13.5013 13.5013 20.3661 20.3661 22.0687 22.0687 23.0260 23.0260 k = 0.5107 0.3512 0.2608 ( 758 PWs) bands (ev): 3.5839 3.5839 3.8959 3.8959 5.2038 5.2038 6.5754 6.5754 6.9450 6.9450 11.7329 11.7329 13.5007 13.5007 20.4018 20.4018 22.1172 22.1172 23.0378 23.0378 k = 0.5054 0.3531 0.2682 ( 758 PWs) bands (ev): 3.5824 3.5824 3.8954 3.8954 5.2033 5.2033 6.5776 6.5776 6.9483 6.9483 11.7225 11.7225 13.5003 13.5003 20.4231 20.4231 22.1469 22.1469 23.0457 23.0457 k = 0.5000 0.3549 0.2755 ( 758 PWs) bands (ev): 3.5818 3.5818 3.8953 3.8953 5.2031 5.2031 6.5784 6.5784 6.9495 6.9495 11.7191 11.7191 13.5002 13.5002 20.4302 20.4302 22.1569 22.1569 23.0485 23.0485 k = 0.5000 0.3549 0.2755 ( 758 PWs) bands (ev): 3.5818 3.5818 3.8953 3.8953 5.2031 5.2031 6.5784 6.5784 6.9495 6.9495 11.7191 11.7191 13.5002 13.5002 20.4302 20.4302 22.1569 22.1569 23.0485 23.0485 k = 0.4930 0.3499 0.2716 ( 758 PWs) bands (ev): 3.5823 3.5823 3.8955 3.8955 5.2036 5.2036 6.5771 6.5771 6.9483 6.9483 11.6839 11.6839 13.5381 13.5381 20.4327 20.4327 22.1589 22.1589 23.0500 23.0500 k = 0.4859 0.3449 0.2677 ( 758 PWs) bands (ev): 3.5837 3.5837 3.8963 3.8963 5.2051 5.2051 6.5732 6.5732 6.9449 6.9449 11.5863 11.5863 13.6442 13.6442 20.4402 20.4402 22.1647 22.1647 23.0548 23.0548 k = 0.4789 0.3399 0.2639 ( 758 PWs) bands (ev): 3.5861 3.5861 3.8977 3.8977 5.2077 5.2077 6.5667 6.5667 6.9392 6.9392 11.4432 11.4432 13.8016 13.8016 20.4527 20.4527 22.1743 22.1743 23.0628 23.0628 k = 0.4718 0.3349 0.2600 ( 758 PWs) bands (ev): 3.5893 3.5893 3.8995 3.8995 5.2113 5.2113 6.5577 6.5577 6.9313 6.9313 11.2705 11.2705 13.9942 13.9942 20.4701 20.4701 22.1878 22.1878 23.0739 23.0739 k = 0.4648 0.3299 0.2561 ( 758 PWs) bands (ev): 3.5935 3.5935 3.9019 3.9019 5.2159 5.2159 6.5462 6.5462 6.9212 6.9212 11.0797 11.0797 14.2104 14.2104 20.4924 20.4924 22.2050 22.2050 23.0882 23.0882 k = 0.4577 0.3249 0.2522 ( 761 PWs) bands (ev): 3.5985 3.5985 3.9047 3.9047 5.2215 5.2215 6.5322 6.5322 6.9090 6.9090 10.8781 10.8781 14.4430 14.4430 20.5196 20.5196 22.2259 22.2259 23.1055 23.1055 k = 0.4507 0.3199 0.2483 ( 761 PWs) bands (ev): 3.6045 3.6045 3.9081 3.9081 5.2280 5.2280 6.5158 6.5158 6.8946 6.8946 10.6704 10.6704 14.6873 14.6873 20.5516 20.5516 22.2503 22.2503 23.1259 23.1259 k = 0.4437 0.3149 0.2445 ( 761 PWs) bands (ev): 3.6113 3.6113 3.9119 3.9119 5.2356 5.2356 6.4970 6.4970 6.8783 6.8783 10.4594 10.4594 14.9405 14.9405 20.5883 20.5883 22.2782 22.2782 23.1493 23.1493 k = 0.4366 0.3099 0.2406 ( 755 PWs) bands (ev): 3.6190 3.6190 3.9161 3.9161 5.2441 5.2441 6.4760 6.4760 6.8600 6.8600 10.2471 10.2471 15.2005 15.2005 20.6297 20.6297 22.3095 22.3095 23.1757 23.1757 k = 0.4296 0.3049 0.2367 ( 752 PWs) bands (ev): 3.6274 3.6274 3.9208 3.9208 5.2535 5.2535 6.4528 6.4528 6.8398 6.8398 10.0347 10.0347 15.4658 15.4658 20.6756 20.6756 22.3440 22.3440 23.2050 23.2050 k = 0.4225 0.2999 0.2328 ( 752 PWs) bands (ev): 3.6367 3.6367 3.9258 3.9258 5.2638 5.2638 6.4275 6.4275 6.8179 6.8179 9.8232 9.8232 15.7356 15.7356 20.7261 20.7261 22.3816 22.3816 23.2371 23.2371 k = 0.4155 0.2949 0.2289 ( 752 PWs) bands (ev): 3.6467 3.6467 3.9312 3.9312 5.2750 5.2750 6.4001 6.4001 6.7943 6.7943 9.6132 9.6132 16.0090 16.0090 20.7809 20.7809 22.4221 22.4221 23.2719 23.2719 k = 0.4085 0.2899 0.2251 ( 752 PWs) bands (ev): 3.6574 3.6574 3.9370 3.9370 5.2870 5.2870 6.3708 6.3708 6.7691 6.7691 9.4053 9.4053 16.2854 16.2854 20.8402 20.8402 22.4654 22.4654 23.3094 23.3094 k = 0.4014 0.2849 0.2212 ( 746 PWs) bands (ev): 3.6688 3.6688 3.9430 3.9430 5.2998 5.2998 6.3398 6.3398 6.7425 6.7425 9.1998 9.1998 16.5645 16.5645 20.9037 20.9037 22.5113 22.5113 23.3495 23.3495 k = 0.3944 0.2800 0.2173 ( 746 PWs) bands (ev): 3.6808 3.6808 3.9493 3.9493 5.3134 5.3134 6.3069 6.3069 6.7145 6.7145 8.9971 8.9971 16.8453 16.8453 20.9715 20.9715 22.5596 22.5596 23.3920 23.3920 k = 0.3873 0.2750 0.2134 ( 747 PWs) bands (ev): 3.6933 3.6933 3.9558 3.9558 5.3276 5.3276 6.2725 6.2725 6.6854 6.6854 8.7975 8.7975 17.1277 17.1277 21.0435 21.0435 22.6101 22.6101 23.4369 23.4369 k = 0.3803 0.2700 0.2095 ( 747 PWs) bands (ev): 3.7064 3.7064 3.9624 3.9624 5.3424 5.3424 6.2365 6.2365 6.6552 6.6552 8.6012 8.6012 17.4111 17.4111 21.1197 21.1197 22.6626 22.6626 23.4841 23.4841 k = 0.3732 0.2650 0.2057 ( 747 PWs) bands (ev): 3.7199 3.7199 3.9692 3.9692 5.3577 5.3577 6.1992 6.1992 6.6240 6.6240 8.4085 8.4085 17.6949 17.6949 21.2002 21.2002 22.7170 22.7170 23.5334 23.5334 k = 0.3662 0.2600 0.2018 ( 741 PWs) bands (ev): 3.7338 3.7338 3.9761 3.9761 5.3735 5.3735 6.1605 6.1605 6.5920 6.5920 8.2196 8.2196 17.9786 17.9786 21.2851 21.2851 22.7731 22.7731 23.5849 23.5849 k = 0.3592 0.2550 0.1979 ( 735 PWs) bands (ev): 3.7481 3.7481 3.9830 3.9830 5.3894 5.3894 6.1207 6.1207 6.5594 6.5594 8.0348 8.0348 18.2615 18.2615 21.3746 21.3746 22.8307 22.8307 23.6384 23.6384 k = 0.3521 0.2500 0.1940 ( 735 PWs) bands (ev): 3.7626 3.7626 3.9898 3.9898 5.4054 5.4054 6.0798 6.0798 6.5263 6.5263 7.8544 7.8544 18.5429 18.5429 21.4687 21.4687 22.8895 22.8895 23.6938 23.6938 k = 0.3451 0.2450 0.1901 ( 735 PWs) bands (ev): 3.7772 3.7772 3.9965 3.9965 5.4212 5.4212 6.0380 6.0380 6.4927 6.4927 7.6787 7.6787 18.8218 18.8218 21.5680 21.5680 22.9495 22.9495 23.7512 23.7512 k = 0.3380 0.2400 0.1863 ( 732 PWs) bands (ev): 3.7920 3.7920 4.0031 4.0031 5.4363 5.4363 5.9956 5.9956 6.4590 6.4590 7.5081 7.5081 19.0972 19.0972 21.6727 21.6727 23.0103 23.0103 23.8106 23.8106 k = 0.3310 0.2350 0.1824 ( 732 PWs) bands (ev): 3.8067 3.8067 4.0094 4.0094 5.4502 5.4502 5.9528 5.9528 6.4251 6.4251 7.3430 7.3430 19.3679 19.3679 21.7834 21.7834 23.0719 23.0719 23.8721 23.8721 k = 0.3239 0.2300 0.1785 ( 732 PWs) bands (ev): 3.8213 3.8213 4.0155 4.0155 5.4618 5.4618 5.9104 5.9104 6.3913 6.3913 7.1841 7.1841 19.6323 19.6323 21.9009 21.9009 23.1341 23.1341 23.9357 23.9357 k = 0.3169 0.2250 0.1746 ( 729 PWs) bands (ev): 3.8358 3.8358 4.0212 4.0212 5.4698 5.4698 5.8692 5.8692 6.3577 6.3577 7.0318 7.0318 19.8889 19.8889 22.0257 22.0257 23.1968 23.1968 24.0020 24.0020 k = 0.3099 0.2200 0.1707 ( 729 PWs) bands (ev): 3.8499 3.8499 4.0265 4.0265 5.4718 5.4718 5.8311 5.8311 6.3245 6.3245 6.8869 6.8869 20.1360 20.1360 22.1584 22.1584 23.2597 23.2597 24.0713 24.0713 k = 0.3028 0.2150 0.1669 ( 729 PWs) bands (ev): 3.8635 3.8635 4.0313 4.0313 5.4647 5.4647 5.7985 5.7985 6.2917 6.2917 6.7504 6.7504 20.3716 20.3716 22.2997 22.2997 23.3228 23.3228 24.1444 24.1444 k = 0.2958 0.2100 0.1630 ( 741 PWs) bands (ev): 3.8767 3.8767 4.0355 4.0355 5.4446 5.4446 5.7745 5.7745 6.2595 6.2595 6.6232 6.6232 20.5942 20.5942 22.4493 22.4493 23.3858 23.3858 24.2224 24.2224 k = 0.2887 0.2050 0.1591 ( 741 PWs) bands (ev): 3.8891 3.8891 4.0392 4.0392 5.4089 5.4089 5.7609 5.7609 6.2280 6.2280 6.5061 6.5061 20.8023 20.8023 22.6068 22.6068 23.4488 23.4488 24.3068 24.3068 k = 0.2817 0.2000 0.1552 ( 741 PWs) bands (ev): 3.9008 3.9008 4.0422 4.0422 5.3577 5.3577 5.7568 5.7568 6.1975 6.1975 6.4002 6.4002 20.9952 20.9952 22.7702 22.7702 23.5117 23.5117 24.3997 24.3997 k = 0.2746 0.1950 0.1513 ( 741 PWs) bands (ev): 3.9116 3.9116 4.0444 4.0444 5.2929 5.2929 5.7599 5.7599 6.1679 6.1679 6.3061 6.3061 21.1727 21.1727 22.9366 22.9366 23.5744 23.5744 24.5037 24.5037 k = 0.2676 0.1900 0.1475 ( 741 PWs) bands (ev): 3.9213 3.9213 4.0459 4.0459 5.2170 5.2170 5.7673 5.7673 6.1393 6.1393 6.2244 6.2244 21.3352 21.3352 23.1017 23.1017 23.6367 23.6367 24.6219 24.6219 k = 0.2606 0.1850 0.1436 ( 741 PWs) bands (ev): 3.9298 3.9298 4.0465 4.0465 5.1323 5.1323 5.7764 5.7764 6.1120 6.1120 6.1555 6.1555 21.4838 21.4838 23.2608 23.2608 23.6986 23.6986 24.7577 24.7577 k = 0.2535 0.1800 0.1397 ( 747 PWs) bands (ev): 3.9371 3.9371 4.0463 4.0463 5.0408 5.0408 5.7847 5.7847 6.0859 6.0859 6.0997 6.0997 21.6197 21.6197 23.4091 23.4091 23.7601 23.7601 24.9137 24.9137 k = 0.2465 0.1750 0.1358 ( 747 PWs) bands (ev): 3.9429 3.9429 4.0452 4.0452 4.9446 4.9446 5.7898 5.7898 6.0579 6.0579 6.0612 6.0612 21.7443 21.7443 23.5429 23.5429 23.8211 23.8211 25.0923 25.0923 k = 0.2394 0.1700 0.1319 ( 747 PWs) bands (ev): 3.9471 3.9471 4.0431 4.0431 4.8451 4.8451 5.7896 5.7896 6.0306 6.0306 6.0379 6.0379 21.8590 21.8590 23.6606 23.6606 23.8815 23.8815 25.2933 25.2933 k = 0.2324 0.1650 0.1281 ( 747 PWs) bands (ev): 3.9496 3.9496 4.0402 4.0402 4.7440 4.7440 5.7830 5.7830 6.0161 6.0161 6.0177 6.0177 21.9651 21.9651 23.7621 23.7621 23.9414 23.9414 25.5149 25.5149 k = 0.2254 0.1600 0.1242 ( 747 PWs) bands (ev): 3.9501 3.9501 4.0363 4.0363 4.6423 4.6423 5.7711 5.7711 5.9958 5.9958 6.0169 6.0169 22.0633 22.0633 23.8490 23.8490 24.0007 24.0007 25.7542 25.7542 k = 0.2183 0.1550 0.1203 ( 735 PWs) bands (ev): 3.9485 3.9485 4.0314 4.0314 4.5414 4.5414 5.7562 5.7562 5.9770 5.9770 6.0249 6.0249 22.1549 22.1549 23.9232 23.9232 24.0596 24.0596 26.0081 26.0081 k = 0.2113 0.1500 0.1164 ( 729 PWs) bands (ev): 3.9444 3.9444 4.0257 4.0257 4.4423 4.4423 5.7407 5.7407 5.9597 5.9597 6.0388 6.0388 22.2401 22.2401 23.9869 23.9869 24.1177 24.1177 26.2735 26.2735 k = 0.2042 0.1450 0.1125 ( 729 PWs) bands (ev): 3.9371 3.9371 4.0191 4.0191 4.3461 4.3461 5.7259 5.7259 5.9440 5.9440 6.0563 6.0563 22.3197 22.3197 24.0419 24.0419 24.1752 24.1752 26.5470 26.5470 k = 0.1972 0.1400 0.1087 ( 732 PWs) bands (ev): 3.9254 3.9254 4.0117 4.0117 4.2547 4.2547 5.7128 5.7128 5.9298 5.9298 6.0762 6.0762 22.3941 22.3941 24.0898 24.0898 24.2319 24.2319 26.8259 26.8259 k = 0.1901 0.1350 0.1048 ( 732 PWs) bands (ev): 3.9072 3.9072 4.0034 4.0034 4.1707 4.1707 5.7017 5.7017 5.9170 5.9170 6.0974 6.0974 22.4637 22.4637 24.1319 24.1319 24.2880 24.2880 27.1089 27.1089 k = 0.1831 0.1300 0.1009 ( 726 PWs) bands (ev): 3.8783 3.8783 3.9945 3.9945 4.0984 4.0984 5.6928 5.6928 5.9057 5.9057 6.1195 6.1195 22.5287 22.5287 24.1695 24.1695 24.3435 24.3435 27.3937 27.3937 k = 0.1761 0.1250 0.0970 ( 720 PWs) bands (ev): 3.8343 3.8343 3.9849 3.9849 4.0428 4.0428 5.6860 5.6860 5.8958 5.8958 6.1421 6.1421 22.5893 22.5893 24.2032 24.2032 24.3982 24.3982 27.6782 27.6782 k = 0.1690 0.1200 0.0931 ( 720 PWs) bands (ev): 3.7752 3.7752 3.9748 3.9748 4.0041 4.0041 5.6813 5.6813 5.8872 5.8872 6.1650 6.1650 22.6458 22.6458 24.2337 24.2337 24.4521 24.4521 27.9603 27.9603 k = 0.1620 0.1150 0.0892 ( 720 PWs) bands (ev): 3.7063 3.7063 3.9641 3.9641 3.9772 3.9772 5.6785 5.6785 5.8798 5.8798 6.1878 6.1878 22.6982 22.6982 24.2616 24.2616 24.5051 24.5051 28.2375 28.2375 k = 0.1549 0.1100 0.0854 ( 720 PWs) bands (ev): 3.6334 3.6334 3.9531 3.9531 3.9567 3.9567 5.6775 5.6775 5.8736 5.8736 6.2104 6.2104 22.7468 22.7468 24.2873 24.2873 24.5573 24.5573 28.5063 28.5063 k = 0.1479 0.1050 0.0815 ( 726 PWs) bands (ev): 3.5599 3.5599 3.9395 3.9395 3.9417 3.9417 5.6780 5.6780 5.8685 5.8685 6.2327 6.2327 22.7916 22.7916 24.3113 24.3113 24.6085 24.6085 28.7609 28.7609 k = 0.1408 0.1000 0.0776 ( 732 PWs) bands (ev): 3.4875 3.4875 3.9239 3.9239 3.9302 3.9302 5.6800 5.6800 5.8644 5.8644 6.2547 6.2547 22.8329 22.8329 24.3338 24.3338 24.6588 24.6588 28.9919 28.9919 k = 0.1338 0.0950 0.0737 ( 732 PWs) bands (ev): 3.4173 3.4173 3.9092 3.9092 3.9185 3.9185 5.6831 5.6831 5.8612 5.8612 6.2761 6.2761 22.8707 22.8707 24.3551 24.3551 24.7081 24.7081 29.1852 29.1852 k = 0.1268 0.0900 0.0698 ( 732 PWs) bands (ev): 3.3497 3.3497 3.8951 3.8951 3.9068 3.9068 5.6872 5.6872 5.8588 5.8588 6.2969 6.2969 22.9052 22.9052 24.3754 24.3754 24.7563 24.7563 29.3278 29.3278 k = 0.1197 0.0850 0.0660 ( 732 PWs) bands (ev): 3.2851 3.2851 3.8815 3.8815 3.8952 3.8952 5.6922 5.6922 5.8571 5.8571 6.3171 6.3171 22.9365 22.9365 24.3948 24.3948 24.8032 24.8032 29.4190 29.4190 k = 0.1127 0.0800 0.0621 ( 732 PWs) bands (ev): 3.2237 3.2237 3.8683 3.8683 3.8837 3.8837 5.6979 5.6979 5.8560 5.8560 6.3364 6.3364 22.9647 22.9647 24.4135 24.4135 24.8487 24.8487 29.4702 29.4702 k = 0.1056 0.0750 0.0582 ( 732 PWs) bands (ev): 3.1656 3.1656 3.8554 3.8554 3.8724 3.8724 5.7040 5.7040 5.8555 5.8555 6.3550 6.3550 22.9901 22.9901 24.4314 24.4314 24.8928 24.8928 29.4940 29.4940 k = 0.0986 0.0700 0.0543 ( 738 PWs) bands (ev): 3.1111 3.1111 3.8431 3.8431 3.8615 3.8615 5.7105 5.7105 5.8555 5.8555 6.3727 6.3727 23.0128 23.0128 24.4486 24.4486 24.9351 24.9351 29.4995 29.4995 k = 0.0915 0.0650 0.0504 ( 735 PWs) bands (ev): 3.0600 3.0600 3.8312 3.8312 3.8510 3.8510 5.7172 5.7172 5.8558 5.8558 6.3894 6.3894 23.0329 23.0329 24.4651 24.4651 24.9758 24.9758 29.4926 29.4926 k = 0.0845 0.0600 0.0466 ( 735 PWs) bands (ev): 3.0126 3.0126 3.8199 3.8199 3.8409 3.8409 5.7239 5.7239 5.8564 5.8564 6.4051 6.4051 23.0507 23.0507 24.4808 24.4808 25.0145 25.0145 29.4774 29.4774 k = 0.0775 0.0550 0.0427 ( 735 PWs) bands (ev): 2.9689 2.9689 3.8093 3.8093 3.8314 3.8314 5.7305 5.7305 5.8573 5.8573 6.4197 6.4197 23.0662 23.0662 24.4958 24.4958 25.0511 25.0511 29.4568 29.4568 k = 0.0704 0.0500 0.0388 ( 735 PWs) bands (ev): 2.9289 2.9289 3.7993 3.7993 3.8226 3.8226 5.7370 5.7370 5.8583 5.8583 6.4333 6.4333 23.0797 23.0797 24.5099 24.5099 25.0854 25.0854 29.4329 29.4329 k = 0.0634 0.0450 0.0349 ( 735 PWs) bands (ev): 2.8926 2.8926 3.7901 3.7901 3.8143 3.8143 5.7431 5.7431 5.8594 5.8594 6.4456 6.4456 23.0914 23.0914 24.5230 24.5230 25.1172 25.1172 29.4075 29.4075 k = 0.0563 0.0400 0.0310 ( 735 PWs) bands (ev): 2.8600 2.8600 3.7818 3.7818 3.8068 3.8068 5.7489 5.7489 5.8605 5.8605 6.4568 6.4568 23.1013 23.1013 24.5351 24.5351 25.1463 25.1463 29.3819 29.3819 k = 0.0493 0.0350 0.0272 ( 735 PWs) bands (ev): 2.8313 2.8313 3.7743 3.7743 3.8001 3.8001 5.7541 5.7541 5.8616 5.8616 6.4668 6.4668 23.1097 23.1097 24.5461 24.5461 25.1725 25.1725 29.3572 29.3572 k = 0.0423 0.0300 0.0233 ( 735 PWs) bands (ev): 2.8063 2.8063 3.7677 3.7677 3.7942 3.7942 5.7588 5.7588 5.8627 5.8627 6.4755 6.4755 23.1166 23.1166 24.5558 24.5558 25.1957 25.1957 29.3343 29.3343 k = 0.0352 0.0250 0.0194 ( 735 PWs) bands (ev): 2.7852 2.7852 3.7620 3.7620 3.7891 3.7891 5.7629 5.7629 5.8637 5.8637 6.4829 6.4829 23.1223 23.1223 24.5642 24.5642 25.2156 25.2156 29.3138 29.3138 k = 0.0282 0.0200 0.0155 ( 735 PWs) bands (ev): 2.7679 2.7679 3.7574 3.7574 3.7850 3.7850 5.7664 5.7664 5.8645 5.8645 6.4890 6.4890 23.1268 23.1268 24.5712 24.5712 25.2322 25.2322 29.2964 29.2964 k = 0.0211 0.0150 0.0116 ( 735 PWs) bands (ev): 2.7544 2.7544 3.7537 3.7537 3.7817 3.7817 5.7691 5.7691 5.8652 5.8652 6.4938 6.4938 23.1302 23.1302 24.5768 24.5768 25.2452 25.2452 29.2824 29.2824 k = 0.0141 0.0100 0.0078 ( 738 PWs) bands (ev): 2.7448 2.7448 3.7511 3.7511 3.7793 3.7793 5.7710 5.7710 5.8657 5.8657 6.4972 6.4972 23.1326 23.1326 24.5808 24.5808 25.2546 25.2546 29.2722 29.2722 k = 0.0070 0.0050 0.0039 ( 738 PWs) bands (ev): 2.7390 2.7390 3.7495 3.7495 3.7779 3.7779 5.7722 5.7722 5.8660 5.8660 6.4993 6.4993 23.1340 23.1340 24.5832 24.5832 25.2602 25.2602 29.2660 29.2660 k = 0.0000 0.0000 0.0000 ( 735 PWs) bands (ev): 2.7371 2.7371 3.7490 3.7490 3.7774 3.7774 5.7726 5.7726 5.8661 5.8661 6.4999 6.4999 23.1344 23.1344 24.5840 24.5840 25.2621 25.2621 29.2641 29.2641 k = 0.0000 0.0000 0.0000 ( 735 PWs) bands (ev): 2.7371 2.7371 3.7490 3.7490 3.7774 3.7774 5.7726 5.7726 5.8661 5.8661 6.4999 6.4999 23.1344 23.1344 24.5840 24.5840 25.2621 25.2621 29.2641 29.2641 k = 0.0055-0.0019-0.0075 ( 735 PWs) bands (ev): 2.7387 2.7387 3.7491 3.7491 3.7776 3.7776 5.7728 5.7728 5.8660 5.8660 6.4999 6.4999 23.1285 23.1285 24.5791 24.5791 25.2510 25.2510 29.2789 29.2789 k = 0.0110-0.0038-0.0150 ( 733 PWs) bands (ev): 2.7437 2.7437 3.7496 3.7496 3.7782 3.7782 5.7734 5.7734 5.8657 5.8657 6.4999 6.4999 23.1104 23.1104 24.5644 24.5644 25.2188 25.2188 29.3219 29.3219 k = 0.0165-0.0058-0.0225 ( 733 PWs) bands (ev): 2.7521 2.7521 3.7504 3.7504 3.7792 3.7792 5.7744 5.7744 5.8652 5.8652 6.4998 6.4998 23.0798 23.0798 24.5393 24.5393 25.1690 25.1690 29.3898 29.3898 k = 0.0220-0.0077-0.0300 ( 733 PWs) bands (ev): 2.7638 2.7638 3.7514 3.7514 3.7805 3.7805 5.7758 5.7758 5.8646 5.8646 6.4996 6.4996 23.0360 23.0360 24.5024 24.5024 25.1073 25.1073 29.4767 29.4767 k = 0.0274-0.0096-0.0374 ( 733 PWs) bands (ev): 2.7787 2.7787 3.7528 3.7528 3.7823 3.7823 5.7775 5.7775 5.8638 5.8638 6.4995 6.4995 22.9781 22.9781 24.4513 24.4513 25.0409 25.0409 29.5747 29.5747 k = 0.0329-0.0115-0.0449 ( 733 PWs) bands (ev): 2.7969 2.7969 3.7545 3.7545 3.7846 3.7846 5.7796 5.7796 5.8628 5.8628 6.4994 6.4994 22.9056 22.9056 24.3832 24.3832 24.9780 24.9780 29.6735 29.6735 k = 0.0384-0.0134-0.0524 ( 735 PWs) bands (ev): 2.8182 2.8182 3.7564 3.7564 3.7873 3.7873 5.7821 5.7821 5.8617 5.8617 6.4992 6.4992 22.8179 22.8179 24.2955 24.2955 24.9255 24.9255 29.7613 29.7613 k = 0.0439-0.0153-0.0599 ( 731 PWs) bands (ev): 2.8427 2.8427 3.7586 3.7586 3.7906 3.7906 5.7848 5.7848 5.8605 5.8605 6.4991 6.4991 22.7152 22.7152 24.1880 24.1880 24.8879 24.8879 29.8276 29.8276 k = 0.0494-0.0173-0.0674 ( 731 PWs) bands (ev): 2.8702 2.8702 3.7611 3.7611 3.7946 3.7946 5.7878 5.7878 5.8593 5.8593 6.4991 6.4991 22.5977 22.5977 24.0628 24.0628 24.8659 24.8659 29.8668 29.8668 k = 0.0549-0.0192-0.0749 ( 729 PWs) bands (ev): 2.9006 2.9006 3.7637 3.7637 3.7992 3.7992 5.7911 5.7911 5.8581 5.8581 6.4991 6.4991 22.4663 22.4663 23.9232 23.9232 24.8586 24.8586 29.8800 29.8800 k = 0.0604-0.0211-0.0824 ( 733 PWs) bands (ev): 2.9339 2.9339 3.7667 3.7667 3.8046 3.8046 5.7944 5.7944 5.8571 5.8571 6.4992 6.4992 22.3221 22.3221 23.7723 23.7723 24.8641 24.8641 29.8714 29.8714 k = 0.0659-0.0230-0.0899 ( 733 PWs) bands (ev): 2.9698 2.9698 3.7698 3.7698 3.8109 3.8109 5.7977 5.7977 5.8564 5.8564 6.4994 6.4994 22.1665 22.1665 23.6129 23.6129 24.8810 24.8810 29.8457 29.8457 k = 0.0713-0.0249-0.0974 ( 735 PWs) bands (ev): 3.0081 3.0081 3.7731 3.7731 3.8183 3.8183 5.8009 5.8009 5.8561 5.8561 6.4998 6.4998 22.0011 22.0011 23.4468 23.4468 24.9078 24.9078 29.8068 29.8068 k = 0.0768-0.0268-0.1049 ( 735 PWs) bands (ev): 3.0488 3.0488 3.7766 3.7766 3.8269 3.8269 5.8036 5.8036 5.8565 5.8565 6.5004 6.5004 21.8271 21.8271 23.2754 23.2754 24.9433 24.9433 29.7573 29.7573 k = 0.0823-0.0288-0.1123 ( 731 PWs) bands (ev): 3.0914 3.0914 3.7803 3.7803 3.8369 3.8369 5.8056 5.8056 5.8580 5.8580 6.5012 6.5012 21.6462 21.6462 23.0997 23.0997 24.9867 24.9867 29.6993 29.6993 k = 0.0878-0.0307-0.1198 ( 731 PWs) bands (ev): 3.1356 3.1356 3.7842 3.7842 3.8486 3.8486 5.8067 5.8067 5.8607 5.8607 6.5023 6.5023 21.4596 21.4596 22.9205 22.9205 25.0372 25.0372 29.6341 29.6341 k = 0.0933-0.0326-0.1273 ( 731 PWs) bands (ev): 3.1810 3.1810 3.7883 3.7883 3.8623 3.8623 5.8069 5.8069 5.8647 5.8647 6.5037 6.5037 21.2684 21.2684 22.7382 22.7382 25.0942 25.0942 29.5630 29.5630 k = 0.0988-0.0345-0.1348 ( 731 PWs) bands (ev): 3.2272 3.2272 3.7925 3.7925 3.8784 3.8784 5.8061 5.8061 5.8701 5.8701 6.5055 6.5055 21.0738 21.0738 22.5534 22.5534 25.1570 25.1570 29.4872 29.4872 k = 0.1043-0.0364-0.1423 ( 733 PWs) bands (ev): 3.2735 3.2735 3.7970 3.7970 3.8973 3.8973 5.8044 5.8044 5.8768 5.8768 6.5077 6.5077 20.8767 20.8767 22.3663 22.3663 25.2252 25.2252 29.4075 29.4075 k = 0.1098-0.0384-0.1498 ( 733 PWs) bands (ev): 3.3193 3.3193 3.8017 3.8017 3.9197 3.9197 5.8021 5.8021 5.8846 5.8846 6.5104 6.5104 20.6780 20.6780 22.1775 22.1775 25.2984 25.2984 29.3249 29.3249 k = 0.1152-0.0403-0.1573 ( 733 PWs) bands (ev): 3.3637 3.3637 3.8067 3.8067 3.9462 3.9462 5.7993 5.7993 5.8935 5.8935 6.5137 6.5137 20.4783 20.4783 21.9870 21.9870 25.3762 25.3762 29.2401 29.2401 k = 0.1207-0.0422-0.1648 ( 733 PWs) bands (ev): 3.4060 3.4060 3.8119 3.8119 3.9772 3.9772 5.7960 5.7960 5.9033 5.9033 6.5176 6.5176 20.2784 20.2784 21.7953 21.7953 25.4580 25.4580 29.1538 29.1538 k = 0.1262-0.0441-0.1723 ( 733 PWs) bands (ev): 3.4454 3.4454 3.8173 3.8173 4.0135 4.0135 5.7925 5.7925 5.9140 5.9140 6.5223 6.5223 20.0788 20.0788 21.6024 21.6024 25.5437 25.5437 29.0667 29.0667 k = 0.1317-0.0460-0.1797 ( 733 PWs) bands (ev): 3.4813 3.4813 3.8231 3.8231 4.0553 4.0553 5.7887 5.7887 5.9257 5.9257 6.5278 6.5278 19.8799 19.8799 21.4087 21.4087 25.6326 25.6326 28.9795 28.9795 k = 0.1372-0.0479-0.1872 ( 735 PWs) bands (ev): 3.5135 3.5135 3.8292 3.8292 4.1028 4.1028 5.7847 5.7847 5.9382 5.9382 6.5343 6.5343 19.6823 19.6823 21.2143 21.2143 25.7245 25.7245 28.8926 28.8926 k = 0.1427-0.0499-0.1947 ( 735 PWs) bands (ev): 3.5417 3.5417 3.8356 3.8356 4.1559 4.1559 5.7806 5.7806 5.9517 5.9517 6.5421 6.5421 19.4864 19.4864 21.0193 21.0193 25.8187 25.8187 28.8067 28.8067 k = 0.1482-0.0518-0.2022 ( 733 PWs) bands (ev): 3.5661 3.5661 3.8424 3.8424 4.2139 4.2139 5.7763 5.7763 5.9661 5.9661 6.5511 6.5511 19.2924 19.2924 20.8241 20.8241 25.9149 25.9149 28.7222 28.7222 k = 0.1537-0.0537-0.2097 ( 733 PWs) bands (ev): 3.5870 3.5870 3.8495 3.8495 4.2765 4.2765 5.7721 5.7721 5.9814 5.9814 6.5619 6.5619 19.1008 19.1008 20.6286 20.6286 26.0124 26.0124 28.6395 28.6395 k = 0.1592-0.0556-0.2172 ( 731 PWs) bands (ev): 3.6048 3.6048 3.8570 3.8570 4.3426 4.3426 5.7677 5.7677 5.9976 5.9976 6.5745 6.5745 18.9118 18.9118 20.4332 20.4332 26.1104 26.1104 28.5591 28.5591 k = 0.1646-0.0575-0.2247 ( 741 PWs) bands (ev): 3.6199 3.6199 3.8648 3.8648 4.4116 4.4116 5.7634 5.7634 6.0146 6.0146 6.5894 6.5894 18.7256 18.7256 20.2376 20.2376 26.2080 26.2080 28.4813 28.4813 k = 0.1701-0.0594-0.2322 ( 741 PWs) bands (ev): 3.6326 3.6326 3.8730 3.8730 4.4826 4.4826 5.7591 5.7591 6.0326 6.0326 6.6070 6.6070 18.5425 18.5425 20.0425 20.0425 26.3042 26.3042 28.4066 28.4066 k = 0.1756-0.0614-0.2397 ( 739 PWs) bands (ev): 3.6434 3.6434 3.8816 3.8816 4.5548 4.5548 5.7548 5.7548 6.0512 6.0512 6.6279 6.6279 18.3627 18.3627 19.8478 19.8478 26.3976 26.3976 28.3352 28.3352 k = 0.1811-0.0633-0.2472 ( 739 PWs) bands (ev): 3.6524 3.6524 3.8905 3.8905 4.6274 4.6274 5.7506 5.7506 6.0705 6.0705 6.6526 6.6526 18.1865 18.1865 19.6535 19.6535 26.4864 26.4864 28.2675 28.2675 k = 0.1866-0.0652-0.2546 ( 739 PWs) bands (ev): 3.6599 3.6599 3.8998 3.8998 4.6995 4.6995 5.7466 5.7466 6.0901 6.0901 6.6818 6.6818 18.0139 18.0139 19.4598 19.4598 26.5687 26.5687 28.2037 28.2037 k = 0.1921-0.0671-0.2621 ( 739 PWs) bands (ev): 3.6660 3.6660 3.9093 3.9093 4.7706 4.7706 5.7426 5.7426 6.1099 6.1099 6.7162 6.7162 17.8452 17.8452 19.2668 19.2668 26.6419 26.6419 28.1438 28.1438 k = 0.1976-0.0690-0.2696 ( 741 PWs) bands (ev): 3.6711 3.6711 3.9192 3.9192 4.8397 4.8397 5.7388 5.7388 6.1296 6.1296 6.7567 6.7567 17.6804 17.6804 19.0747 19.0747 26.7029 26.7029 28.0876 28.0876 k = 0.2031-0.0710-0.2771 ( 739 PWs) bands (ev): 3.6751 3.6751 3.9292 3.9292 4.9064 4.9064 5.7352 5.7352 6.1489 6.1489 6.8039 6.8039 17.5197 17.5197 18.8835 18.8835 26.7487 26.7487 28.0345 28.0345 k = 0.2085-0.0729-0.2846 ( 737 PWs) bands (ev): 3.6782 3.6782 3.9394 3.9394 4.9700 4.9700 5.7318 5.7318 6.1675 6.1675 6.8585 6.8585 17.3632 17.3632 18.6934 18.6934 26.7761 26.7761 27.9834 27.9834 k = 0.2140-0.0748-0.2921 ( 739 PWs) bands (ev): 3.6804 3.6804 3.9496 3.9496 5.0302 5.0302 5.7287 5.7287 6.1853 6.1853 6.9210 6.9210 17.2109 17.2109 18.5045 18.5045 26.7825 26.7825 27.9327 27.9327 k = 0.2195-0.0767-0.2996 ( 737 PWs) bands (ev): 3.6819 3.6819 3.9600 3.9600 5.0865 5.0865 5.7258 5.7258 6.2021 6.2021 6.9918 6.9918 17.0631 17.0631 18.3169 18.3169 26.7665 26.7665 27.8816 27.8816 k = 0.2250-0.0786-0.3071 ( 737 PWs) bands (ev): 3.6827 3.6827 3.9703 3.9703 5.1389 5.1389 5.7232 5.7232 6.2178 6.2178 7.0710 7.0710 16.9195 16.9195 18.1308 18.1308 26.7279 26.7279 27.8298 27.8298 k = 0.2305-0.0805-0.3146 ( 737 PWs) bands (ev): 3.6829 3.6829 3.9805 3.9805 5.1872 5.1872 5.7209 5.7209 6.2324 6.2324 7.1587 7.1587 16.7804 16.7804 17.9463 17.9463 26.6678 26.6678 27.7779 27.7779 k = 0.2360-0.0825-0.3220 ( 737 PWs) bands (ev): 3.6824 3.6824 3.9905 3.9905 5.2315 5.2315 5.7191 5.7191 6.2460 6.2460 7.2545 7.2545 16.6457 16.6457 17.7635 17.7635 26.5885 26.5885 27.7274 27.7274 k = 0.2415-0.0844-0.3295 ( 737 PWs) bands (ev): 3.6814 3.6814 4.0003 4.0003 5.2719 5.2719 5.7176 5.7176 6.2588 6.2588 7.3583 7.3583 16.5152 16.5152 17.5827 17.5827 26.4924 26.4924 27.6795 27.6795 k = 0.2470-0.0863-0.3370 ( 735 PWs) bands (ev): 3.6799 3.6799 4.0096 4.0096 5.3088 5.3088 5.7166 5.7166 6.2708 6.2708 7.4695 7.4695 16.3890 16.3890 17.4041 17.4041 26.3826 26.3826 27.6353 27.6353 k = 0.2525-0.0882-0.3445 ( 737 PWs) bands (ev): 3.6778 3.6778 4.0186 4.0186 5.3423 5.3423 5.7160 5.7160 6.2823 6.2823 7.5877 7.5877 16.2668 16.2668 17.2279 17.2279 26.2619 26.2619 27.5951 27.5951 k = 0.2579-0.0901-0.3520 ( 741 PWs) bands (ev): 3.6753 3.6753 4.0269 4.0269 5.3729 5.3729 5.7160 5.7160 6.2932 6.2932 7.7124 7.7124 16.1483 16.1483 17.0545 17.0545 26.1327 26.1327 27.5591 27.5591 k = 0.2634-0.0920-0.3595 ( 741 PWs) bands (ev): 3.6724 3.6724 4.0345 4.0345 5.4007 5.4007 5.7166 5.7166 6.3039 6.3039 7.8430 7.8430 16.0334 16.0334 16.8843 16.8843 25.9972 25.9972 27.5272 27.5272 k = 0.2689-0.0940-0.3670 ( 743 PWs) bands (ev): 3.6690 3.6690 4.0414 4.0414 5.4261 5.4261 5.7178 5.7178 6.3144 6.3144 7.9792 7.9792 15.9215 15.9215 16.7180 16.7180 25.8572 25.8573 27.4994 27.4994 k = 0.2744-0.0959-0.3745 ( 743 PWs) bands (ev): 3.6653 3.6653 4.0474 4.0474 5.4494 5.4494 5.7197 5.7197 6.3249 6.3249 8.1203 8.1203 15.8119 15.8119 16.5562 16.5562 25.7142 25.7142 27.4753 27.4753 k = 0.2799-0.0978-0.3820 ( 743 PWs) bands (ev): 3.6612 3.6612 4.0523 4.0523 5.4709 5.4709 5.7224 5.7224 6.3354 6.3354 8.2660 8.2660 15.7037 15.7037 16.3999 16.3999 25.5692 25.5692 27.4548 27.4548 k = 0.2854-0.0997-0.3895 ( 745 PWs) bands (ev): 3.6568 3.6568 4.0562 4.0562 5.4909 5.4909 5.7259 5.7259 6.3461 6.3461 8.4158 8.4158 15.5959 15.5959 16.2504 16.2504 25.4232 25.4232 27.4375 27.4375 k = 0.2909-0.1016-0.3969 ( 747 PWs) bands (ev): 3.6520 3.6520 4.0588 4.0588 5.5094 5.5094 5.7303 5.7303 6.3571 6.3571 8.5692 8.5692 15.4869 15.4869 16.1090 16.1090 25.2770 25.2770 27.4234 27.4234 k = 0.2964-0.1035-0.4044 ( 747 PWs) bands (ev): 3.6470 3.6470 4.0601 4.0601 5.5268 5.5268 5.7356 5.7356 6.3684 6.3684 8.7260 8.7260 15.3754 15.3754 15.9775 15.9775 25.1311 25.1311 27.4122 27.4122 k = 0.3018-0.1055-0.4119 ( 749 PWs) bands (ev): 3.6417 3.6417 4.0600 4.0600 5.5432 5.5432 5.7421 5.7421 6.3801 6.3801 8.8857 8.8857 15.2598 15.2598 15.8572 15.8572 24.9861 24.9861 27.4037 27.4037 k = 0.3073-0.1074-0.4194 ( 749 PWs) bands (ev): 3.6361 3.6361 4.0585 4.0585 5.5587 5.5587 5.7497 5.7497 6.3922 6.3922 9.0480 9.0480 15.1392 15.1392 15.7494 15.7494 24.8425 24.8425 27.3978 27.3978 k = 0.3128-0.1093-0.4269 ( 745 PWs) bands (ev): 3.6304 3.6304 4.0556 4.0556 5.5733 5.5733 5.7586 5.7586 6.4048 6.4048 9.2124 9.2124 15.0134 15.0134 15.6544 15.6544 24.7006 24.7006 27.3943 27.3943 k = 0.3183-0.1112-0.4344 ( 745 PWs) bands (ev): 3.6244 3.6244 4.0511 4.0511 5.5872 5.5872 5.7688 5.7688 6.4180 6.4180 9.3786 9.3786 14.8828 14.8828 15.5716 15.5716 24.5606 24.5606 27.3928 27.3928 k = 0.3238-0.1131-0.4419 ( 745 PWs) bands (ev): 3.6182 3.6182 4.0451 4.0451 5.6004 5.6004 5.7803 5.7803 6.4318 6.4318 9.5463 9.5463 14.7485 14.7485 15.5003 15.5003 24.4229 24.4229 27.3933 27.3933 k = 0.3293-0.1151-0.4494 ( 741 PWs) bands (ev): 3.6119 3.6119 4.0376 4.0376 5.6129 5.6129 5.7933 5.7933 6.4463 6.4463 9.7149 9.7149 14.6116 14.6116 15.4395 15.4395 24.2877 24.2877 27.3957 27.3957 k = 0.3348-0.1170-0.4569 ( 741 PWs) bands (ev): 3.6055 3.6055 4.0286 4.0286 5.6247 5.6247 5.8078 5.8078 6.4614 6.4614 9.8842 9.8842 14.4732 14.4732 15.3882 15.3882 24.1552 24.1552 27.3994 27.3994 k = 0.3403-0.1189-0.4643 ( 741 PWs) bands (ev): 3.5990 3.5990 4.0183 4.0183 5.6358 5.6358 5.8236 5.8236 6.4773 6.4773 10.0537 10.0537 14.3342 14.3342 15.3455 15.3455 24.0255 24.0255 27.4041 27.4041 k = 0.3457-0.1208-0.4718 ( 741 PWs) bands (ev): 3.5924 3.5924 4.0066 4.0066 5.6464 5.6464 5.8408 5.8408 6.4938 6.4938 10.2228 10.2228 14.1956 14.1956 15.3111 15.3111 23.8989 23.8989 27.4094 27.4094 k = 0.3512-0.1227-0.4793 ( 745 PWs) bands (ev): 3.5857 3.5857 3.9936 3.9936 5.6564 5.6564 5.8592 5.8592 6.5112 6.5112 10.3912 10.3912 14.0578 14.0578 15.2844 15.2844 23.7755 23.7755 27.4141 27.4141 k = 0.3567-0.1246-0.4868 ( 747 PWs) bands (ev): 3.5790 3.5790 3.9795 3.9795 5.6659 5.6659 5.8786 5.8786 6.5294 6.5294 10.5582 10.5582 13.9216 13.9216 15.2653 15.2653 23.6554 23.6554 27.4153 27.4153 k = 0.3622-0.1266-0.4943 ( 745 PWs) bands (ev): 3.5723 3.5723 3.9645 3.9645 5.6750 5.6750 5.8989 5.8989 6.5485 6.5485 10.7233 10.7233 13.7873 13.7873 15.2537 15.2537 23.5389 23.5389 27.4002 27.4002 k = 0.3677-0.1285-0.5018 ( 745 PWs) bands (ev): 3.5656 3.5656 3.9485 3.9485 5.6836 5.6836 5.9200 5.9200 6.5684 6.5684 10.8858 10.8858 13.6553 13.6553 15.2495 15.2495 23.4259 23.4259 27.2978 27.2978 k = 0.3732-0.1304-0.5093 ( 745 PWs) bands (ev): 3.5589 3.5589 3.9318 3.9318 5.6918 5.6918 5.9415 5.9415 6.5891 6.5891 11.0450 11.0450 13.5260 13.5260 15.2528 15.2528 23.3167 23.3167 27.0496 27.0496 k = 0.3787-0.1323-0.5168 ( 745 PWs) bands (ev): 3.5523 3.5523 3.9145 3.9145 5.6998 5.6998 5.9634 5.9634 6.6108 6.6108 11.2002 11.2002 13.3998 13.3998 15.2637 15.2637 23.2114 23.2114 26.7613 26.7613 k = 0.3842-0.1342-0.5243 ( 743 PWs) bands (ev): 3.5458 3.5458 3.8967 3.8967 5.7074 5.7074 5.9853 5.9853 6.6334 6.6334 11.3505 11.3505 13.2771 13.2771 15.2825 15.2825 23.1100 23.1100 26.4675 26.4675 k = 0.3897-0.1361-0.5317 ( 743 PWs) bands (ev): 3.5394 3.5394 3.8787 3.8787 5.7147 5.7147 6.0071 6.0071 6.6568 6.6568 11.4950 11.4950 13.1583 13.1583 15.3092 15.3092 23.0126 23.0126 26.1746 26.1746 k = 0.3951-0.1381-0.5392 ( 747 PWs) bands (ev): 3.5331 3.5331 3.8605 3.8605 5.7217 5.7217 6.0287 6.0287 6.6810 6.6810 11.6326 11.6326 13.0441 13.0441 15.3441 15.3441 22.9194 22.9194 25.8848 25.8848 k = 0.4006-0.1400-0.5467 ( 747 PWs) bands (ev): 3.5269 3.5269 3.8423 3.8423 5.7284 5.7284 6.0497 6.0497 6.7060 6.7060 11.7620 11.7620 12.9353 12.9353 15.3873 15.3873 22.8305 22.8305 25.5992 25.5992 k = 0.5994 0.2150-0.2712 ( 747 PWs) bands (ev): 3.5269 3.5269 3.8423 3.8423 5.7284 5.7284 6.0497 6.0497 6.7060 6.7060 11.7620 11.7620 12.9353 12.9353 15.3873 15.3873 22.8305 22.8305 25.5992 25.5992 k = 0.5941 0.2223-0.2712 ( 747 PWs) bands (ev): 3.5212 3.5212 3.8251 3.8251 5.7346 5.7346 6.0692 6.0692 6.7304 6.7304 11.8762 11.8762 12.8377 12.8377 15.4361 15.4361 22.7499 22.7499 25.3315 25.3315 k = 0.5889 0.2297-0.2712 ( 745 PWs) bands (ev): 3.5157 3.5157 3.8082 3.8082 5.7405 5.7405 6.0880 6.0880 6.7553 6.7553 11.9793 11.9793 12.7481 12.7481 15.4924 15.4924 22.6733 22.6733 25.0689 25.0689 k = 0.5837 0.2371-0.2712 ( 742 PWs) bands (ev): 3.5103 3.5103 3.7916 3.7916 5.7461 5.7461 6.1060 6.1060 6.7805 6.7805 12.0676 12.0676 12.6698 12.6698 15.5560 15.5560 22.6008 22.6008 24.8120 24.8120 k = 0.5785 0.2444-0.2712 ( 740 PWs) bands (ev): 3.5052 3.5052 3.7755 3.7755 5.7514 5.7514 6.1230 6.1230 6.8059 6.8059 12.1344 12.1344 12.6095 12.6095 15.6265 15.6265 22.5325 22.5325 24.5614 24.5614 k = 0.5732 0.2518-0.2712 ( 740 PWs) bands (ev): 3.5002 3.5002 3.7600 3.7600 5.7565 5.7565 6.1392 6.1392 6.8313 6.8313 12.1698 12.1698 12.5773 12.5773 15.7033 15.7033 22.4685 22.4685 24.3177 24.3177 k = 0.5680 0.2592-0.2712 ( 742 PWs) bands (ev): 3.4955 3.4955 3.7452 3.7452 5.7613 5.7613 6.1543 6.1543 6.8565 6.8565 12.1670 12.1670 12.5799 12.5799 15.7856 15.7856 22.4090 22.4090 24.0815 24.0815 k = 0.5628 0.2665-0.2712 ( 742 PWs) bands (ev): 3.4911 3.4911 3.7311 3.7311 5.7658 5.7658 6.1683 6.1683 6.8813 6.8813 12.1343 12.1343 12.6094 12.6094 15.8724 15.8724 22.3539 22.3539 23.8537 23.8537 k = 0.5575 0.2739-0.2712 ( 742 PWs) bands (ev): 3.4869 3.4869 3.7179 3.7179 5.7700 5.7700 6.1812 6.1812 6.9054 6.9054 12.0862 12.0862 12.6517 12.6517 15.9626 15.9626 22.3034 22.3034 23.6354 23.6354 k = 0.5523 0.2813-0.2712 ( 744 PWs) bands (ev): 3.4830 3.4830 3.7056 3.7056 5.7738 5.7738 6.1930 6.1930 6.9285 6.9285 12.0328 12.0328 12.6971 12.6971 16.0547 16.0547 22.2577 22.2577 23.4275 23.4275 k = 0.5471 0.2886-0.2712 ( 744 PWs) bands (ev): 3.4794 3.4794 3.6942 3.6942 5.7773 5.7773 6.2037 6.2037 6.9505 6.9505 11.9794 11.9794 12.7410 12.7410 16.1472 16.1472 22.2170 22.2170 23.2312 23.2312 k = 0.5418 0.2960-0.2712 ( 742 PWs) bands (ev): 3.4761 3.4761 3.6840 3.6840 5.7805 5.7805 6.2133 6.2133 6.9711 6.9711 11.9285 11.9285 12.7813 12.7813 16.2381 16.2381 22.1813 22.1813 23.0479 23.0479 k = 0.5366 0.3034-0.2712 ( 742 PWs) bands (ev): 3.4731 3.4731 3.6748 3.6748 5.7833 5.7833 6.2217 6.2217 6.9899 6.9899 11.8817 11.8817 12.8171 12.8171 16.3255 16.3255 22.1510 22.1510 22.8787 22.8787 k = 0.5314 0.3107-0.2712 ( 740 PWs) bands (ev): 3.4705 3.4705 3.6668 3.6668 5.7858 5.7858 6.2290 6.2290 7.0068 7.0068 11.8399 11.8399 12.8481 12.8481 16.4074 16.4074 22.1265 22.1265 22.7252 22.7252 k = 0.5262 0.3181-0.2712 ( 740 PWs) bands (ev): 3.4683 3.4683 3.6600 3.6600 5.7879 5.7879 6.2351 6.2351 7.0215 7.0215 11.8037 11.8037 12.8740 12.8740 16.4816 16.4816 22.1082 22.1082 22.5885 22.5885 k = 0.5209 0.3255-0.2712 ( 740 PWs) bands (ev): 3.4665 3.4665 3.6543 3.6543 5.7896 5.7896 6.2401 6.2401 7.0339 7.0339 11.7736 11.7736 12.8951 12.8951 16.5459 16.5459 22.0967 22.0967 22.4700 22.4700 k = 0.5157 0.3328-0.2712 ( 738 PWs) bands (ev): 3.4650 3.4650 3.6499 3.6499 5.7910 5.7910 6.2440 6.2440 7.0437 7.0437 11.7499 11.7499 12.9113 12.9113 16.5984 16.5984 22.0925 22.0925 22.3709 22.3709 k = 0.5105 0.3402-0.2712 ( 738 PWs) bands (ev): 3.4640 3.4640 3.6468 3.6468 5.7920 5.7920 6.2468 6.2468 7.0508 7.0508 11.7328 11.7328 12.9228 12.9228 16.6374 16.6374 22.0959 22.0959 22.2924 22.2924 k = 0.5052 0.3476-0.2712 ( 736 PWs) bands (ev): 3.4633 3.4633 3.6449 3.6449 5.7925 5.7925 6.2485 6.2485 7.0551 7.0551 11.7225 11.7225 12.9297 12.9297 16.6613 16.6613 22.1052 22.1052 22.2375 22.2375 k = 0.5000 0.3549-0.2712 ( 736 PWs) bands (ev): 3.4631 3.4631 3.6442 3.6442 5.7927 5.7927 6.2491 6.2491 7.0566 7.0566 11.7190 11.7190 12.9319 12.9319 16.6694 16.6694 22.1116 22.1116 22.2159 22.2159 k = 0.5000 0.3549-0.2712 ( 736 PWs) bands (ev): 3.4631 3.4631 3.6442 3.6442 5.7927 5.7927 6.2491 6.2491 7.0566 7.0566 11.7190 11.7190 12.9319 12.9319 16.6694 16.6694 22.1116 22.1116 22.2159 22.2159 k = 0.5031 0.3571-0.2626 ( 736 PWs) bands (ev): 3.4641 3.4641 3.6446 3.6446 5.7919 5.7919 6.2482 6.2482 7.0558 7.0558 11.7221 11.7221 12.9325 12.9325 16.6722 16.6722 22.0781 22.0781 22.2342 22.2342 k = 0.5062 0.3593-0.2540 ( 738 PWs) bands (ev): 3.4672 3.4672 3.6456 3.6456 5.7895 5.7895 6.2458 6.2458 7.0535 7.0535 11.7315 11.7315 12.9340 12.9340 16.6804 16.6804 22.0040 22.0040 22.2634 22.2634 k = 0.5093 0.3616-0.2454 ( 738 PWs) bands (ev): 3.4722 3.4722 3.6473 3.6473 5.7855 5.7855 6.2417 6.2417 7.0496 7.0496 11.7469 11.7469 12.9367 12.9367 16.6942 16.6942 21.9060 21.9060 22.2885 22.2885 k = 0.5124 0.3638-0.2368 ( 738 PWs) bands (ev): 3.4792 3.4792 3.6496 3.6496 5.7799 5.7799 6.2361 6.2361 7.0443 7.0443 11.7684 11.7684 12.9405 12.9405 16.7135 16.7135 21.7875 21.7875 22.3083 22.3083 k = 0.5155 0.3660-0.2282 ( 738 PWs) bands (ev): 3.4881 3.4881 3.6527 3.6527 5.7728 5.7728 6.2289 6.2289 7.0375 7.0375 11.7958 11.7958 12.9454 12.9454 16.7381 16.7381 21.6503 21.6503 22.3239 22.3239 k = 0.5186 0.3682-0.2196 ( 738 PWs) bands (ev): 3.4987 3.4987 3.6566 3.6566 5.7643 5.7643 6.2203 6.2203 7.0294 7.0294 11.8288 11.8288 12.9516 12.9516 16.7681 16.7681 21.4964 21.4964 22.3365 22.3365 k = 0.5217 0.3704-0.2110 ( 738 PWs) bands (ev): 3.5110 3.5110 3.6612 3.6612 5.7544 5.7544 6.2104 6.2104 7.0202 7.0202 11.8673 11.8673 12.9592 12.9592 16.8033 16.8033 21.3278 21.3278 22.3472 22.3472 k = 0.5248 0.3726-0.2023 ( 737 PWs) bands (ev): 3.5247 3.5247 3.6666 3.6666 5.7432 5.7432 6.1991 6.1991 7.0097 7.0097 11.9108 11.9108 12.9682 12.9682 16.8435 16.8435 21.1467 21.1467 22.3565 22.3565 k = 0.5279 0.3748-0.1937 ( 738 PWs) bands (ev): 3.5396 3.5396 3.6730 3.6730 5.7309 5.7309 6.1866 6.1866 6.9983 6.9983 11.9591 11.9591 12.9789 12.9789 16.8887 16.8887 20.9552 20.9552 22.3650 22.3650 k = 0.5311 0.3770-0.1851 ( 740 PWs) bands (ev): 3.5555 3.5555 3.6804 3.6804 5.7175 5.7175 6.1731 6.1731 6.9859 6.9859 12.0117 12.0117 12.9915 12.9915 16.9386 16.9386 20.7552 20.7552 22.3730 22.3730 k = 0.5342 0.3792-0.1765 ( 742 PWs) bands (ev): 3.5721 3.5721 3.6891 3.6891 5.7032 5.7032 6.1586 6.1586 6.9728 6.9728 12.0681 12.0681 13.0062 13.0062 16.9930 16.9930 20.5487 20.5487 22.3808 22.3808 k = 0.5373 0.3814-0.1679 ( 740 PWs) bands (ev): 3.5889 3.5889 3.6991 3.6991 5.6882 5.6882 6.1433 6.1433 6.9590 6.9590 12.1279 12.1279 13.0234 13.0234 17.0517 17.0517 20.3371 20.3371 22.3888 22.3888 k = 0.5404 0.3836-0.1593 ( 738 PWs) bands (ev): 3.6056 3.6056 3.7107 3.7107 5.6726 5.6726 6.1273 6.1273 6.9446 6.9446 12.1902 12.1902 13.0435 13.0435 17.1142 17.1142 20.1222 20.1222 22.3969 22.3969 k = 0.5435 0.3858-0.1507 ( 738 PWs) bands (ev): 3.6218 3.6218 3.7242 3.7242 5.6565 5.6565 6.1107 6.1107 6.9297 6.9297 12.2544 12.2544 13.0670 13.0670 17.1801 17.1801 19.9052 19.9052 22.4052 22.4052 k = 0.5466 0.3880-0.1421 ( 742 PWs) bands (ev): 3.6370 3.6370 3.7395 3.7395 5.6402 5.6402 6.0938 6.0938 6.9143 6.9143 12.3195 12.3195 13.0946 13.0946 17.2488 17.2488 19.6878 19.6878 22.4139 22.4139 k = 0.5497 0.3902-0.1335 ( 743 PWs) bands (ev): 3.6512 3.6512 3.7567 3.7567 5.6239 5.6239 6.0766 6.0766 6.8987 6.8987 12.3844 12.3844 13.1271 13.1271 17.3193 17.3193 19.4718 19.4718 22.4231 22.4231 k = 0.5528 0.3924-0.1249 ( 741 PWs) bands (ev): 3.6643 3.6643 3.7754 3.7754 5.6077 5.6077 6.0594 6.0594 6.8828 6.8828 12.4481 12.4481 13.1652 13.1652 17.3901 17.3901 19.2593 19.2593 22.4329 22.4329 k = 0.5559 0.3946-0.1162 ( 743 PWs) bands (ev): 3.6764 3.6764 3.7953 3.7953 5.5917 5.5917 6.0423 6.0423 6.8668 6.8668 12.5093 12.5093 13.2100 13.2100 17.4587 17.4587 19.0532 19.0532 22.4431 22.4431 k = 0.5590 0.3968-0.1076 ( 743 PWs) bands (ev): 3.6878 3.6878 3.8158 3.8158 5.5763 5.5763 6.0256 6.0256 6.8505 6.8505 12.5669 12.5669 13.2621 13.2621 17.5211 17.5211 18.8586 18.8586 22.4541 22.4541 k = 0.5621 0.3990-0.0990 ( 745 PWs) bands (ev): 3.6986 3.6986 3.8365 3.8365 5.5615 5.5615 6.0095 6.0095 6.8342 6.8342 12.6199 12.6199 13.3220 13.3220 17.5697 17.5697 18.6834 18.6834 22.4657 22.4657 k = 0.5652 0.4012-0.0904 ( 743 PWs) bands (ev): 3.7089 3.7089 3.8570 3.8570 5.5474 5.5474 5.9941 5.9941 6.8179 6.8179 12.6678 12.6678 13.3901 13.3901 17.5914 17.5914 18.5414 18.5414 22.4781 22.4781 k = 0.5683 0.4034-0.0818 ( 743 PWs) bands (ev): 3.7188 3.7188 3.8769 3.8769 5.5341 5.5341 5.9798 5.9798 6.8015 6.8015 12.7102 12.7102 13.4659 13.4659 17.5687 17.5687 18.4508 18.4508 22.4913 22.4913 k = 0.5714 0.4056-0.0732 ( 745 PWs) bands (ev): 3.7285 3.7285 3.8958 3.8958 5.5217 5.5217 5.9667 5.9667 6.7851 6.7851 12.7471 12.7471 13.5488 13.5488 17.4912 17.4912 18.4226 18.4226 22.5053 22.5053 k = 0.5745 0.4078-0.0646 ( 747 PWs) bands (ev): 3.7379 3.7379 3.9134 3.9134 5.5102 5.5102 5.9551 5.9551 6.7687 6.7687 12.7788 12.7788 13.6378 13.6378 17.3680 17.3680 18.4488 18.4488 22.5201 22.5201 k = 0.5776 0.4100-0.0560 ( 745 PWs) bands (ev): 3.7470 3.7470 3.9295 3.9295 5.4995 5.4995 5.9453 5.9453 6.7524 6.7524 12.8052 12.8052 13.7321 13.7321 17.2178 17.2178 18.5118 18.5118 22.5360 22.5360 k = 0.5807 0.4123-0.0474 ( 747 PWs) bands (ev): 3.7559 3.7559 3.9440 3.9440 5.4896 5.4896 5.9376 5.9376 6.7361 6.7361 12.8264 12.8264 13.8302 13.8302 17.0559 17.0559 18.5973 18.5973 22.5527 22.5527 k = 0.5838 0.4145-0.0388 ( 749 PWs) bands (ev): 3.7646 3.7646 3.9566 3.9566 5.4803 5.4803 5.9320 5.9320 6.7199 6.7199 12.8421 12.8421 13.9311 13.9311 16.8921 16.8921 18.6972 18.6972 22.5705 22.5705 k = 0.5869 0.4167-0.0301 ( 751 PWs) bands (ev): 3.7730 3.7730 3.9673 3.9673 5.4716 5.4716 5.9289 5.9289 6.7038 6.7038 12.8519 12.8519 14.0335 14.0335 16.7328 16.7328 18.8069 18.8069 22.5893 22.5893 k = 0.5901 0.4189-0.0215 ( 751 PWs) bands (ev): 3.7811 3.7811 3.9761 3.9761 5.4633 5.4633 5.9283 5.9283 6.6878 6.6878 12.8548 12.8548 14.1359 14.1359 16.5830 16.5830 18.9237 18.9237 22.6095 22.6095 k = 0.5932 0.4211-0.0129 ( 749 PWs) bands (ev): 3.7888 3.7888 3.9830 3.9830 5.4553 5.4553 5.9302 5.9302 6.6718 6.6718 12.8498 12.8498 14.2369 14.2369 16.4469 16.4469 19.0462 19.0462 22.6308 22.6308 k = 0.5963 0.4233-0.0043 ( 749 PWs) bands (ev): 3.7962 3.7962 3.9881 3.9881 5.4474 5.4474 5.9346 5.9346 6.6560 6.6560 12.8354 12.8354 14.3350 14.3350 16.3286 16.3286 19.1731 19.1731 22.6534 22.6534 k = 0.5994 0.4255 0.0043 ( 747 PWs) bands (ev): 3.8032 3.8032 3.9915 3.9915 5.4397 5.4397 5.9415 5.9415 6.6403 6.6403 12.8101 12.8101 14.4283 14.4283 16.2323 16.2323 19.3040 19.3040 22.6774 22.6774 k = 0.5994 0.4255 0.0043 ( 747 PWs) bands (ev): 3.8032 3.8032 3.9915 3.9915 5.4397 5.4397 5.9415 5.9415 6.6403 6.6403 12.8101 12.8101 14.4283 14.4283 16.2323 16.2323 19.3040 19.3040 22.6774 22.6774 k = 0.5963 0.4233 0.0128 ( 747 PWs) bands (ev): 3.8008 3.8008 3.9906 3.9906 5.4255 5.4255 5.9581 5.9581 6.6472 6.6472 12.9024 12.9024 14.3205 14.3205 16.2859 16.2859 19.3795 19.3795 22.6834 22.6834 k = 0.5932 0.4211 0.0212 ( 751 PWs) bands (ev): 3.7979 3.7979 3.9888 3.9888 5.4114 5.4114 5.9766 5.9766 6.6542 6.6542 12.9809 12.9809 14.2127 14.2127 16.3596 16.3596 19.4577 19.4577 22.6897 22.6897 k = 0.5901 0.4189 0.0297 ( 751 PWs) bands (ev): 3.7944 3.7944 3.9862 3.9862 5.3975 5.3975 5.9968 5.9968 6.6614 6.6614 13.0450 13.0450 14.1062 14.1062 16.4525 16.4525 19.5385 19.5385 22.6966 22.6966 k = 0.5869 0.4167 0.0382 ( 751 PWs) bands (ev): 3.7903 3.7903 3.9829 3.9829 5.3838 5.3838 6.0188 6.0188 6.6688 6.6688 13.0943 13.0943 14.0027 14.0027 16.5632 16.5632 19.6217 19.6217 22.7039 22.7039 k = 0.5838 0.4145 0.0467 ( 751 PWs) bands (ev): 3.7856 3.7856 3.9790 3.9790 5.3705 5.3705 6.0424 6.0424 6.6764 6.6764 13.1279 13.1279 13.9045 13.9045 16.6901 16.6901 19.7072 19.7072 22.7116 22.7116 k = 0.5807 0.4123 0.0551 ( 751 PWs) bands (ev): 3.7801 3.7801 3.9747 3.9747 5.3574 5.3574 6.0675 6.0675 6.6843 6.6843 13.1444 13.1444 13.8145 13.8145 16.8313 16.8313 19.7947 19.7947 22.7198 22.7198 k = 0.5776 0.4100 0.0636 ( 751 PWs) bands (ev): 3.7740 3.7740 3.9701 3.9701 5.3448 5.3448 6.0939 6.0939 6.6923 6.6923 13.1419 13.1419 13.7362 13.7362 16.9852 16.9852 19.8840 19.8840 22.7284 22.7284 k = 0.5745 0.4078 0.0721 ( 751 PWs) bands (ev): 3.7670 3.7670 3.9653 3.9653 5.3327 5.3327 6.1214 6.1214 6.7006 6.7006 13.1186 13.1186 13.6729 13.6729 17.1499 17.1499 19.9752 19.9752 22.7374 22.7374 k = 0.5714 0.4056 0.0806 ( 751 PWs) bands (ev): 3.7593 3.7593 3.9604 3.9604 5.3210 5.3210 6.1499 6.1499 6.7092 6.7092 13.0746 13.0746 13.6260 13.6260 17.3236 17.3236 20.0680 20.0680 22.7468 22.7468 k = 0.5683 0.4034 0.0890 ( 751 PWs) bands (ev): 3.7510 3.7510 3.9555 3.9555 5.3099 5.3099 6.1792 6.1792 6.7180 6.7180 13.0130 13.0130 13.5937 13.5937 17.5048 17.5048 20.1623 20.1623 22.7565 22.7565 k = 0.5652 0.4012 0.0975 ( 753 PWs) bands (ev): 3.7419 3.7419 3.9507 3.9507 5.2993 5.2993 6.2090 6.2090 6.7272 6.7272 12.9385 12.9385 13.5724 13.5724 17.6917 17.6917 20.2580 20.2580 22.7668 22.7668 k = 0.5621 0.3990 0.1060 ( 749 PWs) bands (ev): 3.7323 3.7323 3.9460 3.9460 5.2893 5.2893 6.2391 6.2391 6.7367 6.7367 12.8560 12.8560 13.5583 13.5583 17.8829 17.8829 20.3551 20.3551 22.7775 22.7775 k = 0.5590 0.3968 0.1145 ( 749 PWs) bands (ev): 3.7223 3.7223 3.9415 3.9415 5.2799 5.2799 6.2692 6.2692 6.7467 6.7467 12.7692 12.7692 13.5487 13.5487 18.0769 18.0769 20.4535 20.4535 22.7886 22.7886 k = 0.5559 0.3946 0.1229 ( 751 PWs) bands (ev): 3.7118 3.7118 3.9371 3.9371 5.2711 5.2711 6.2990 6.2990 6.7571 6.7571 12.6806 12.6806 13.5417 13.5417 18.2722 18.2722 20.5532 20.5532 22.8001 22.8001 k = 0.5528 0.3924 0.1314 ( 751 PWs) bands (ev): 3.7012 3.7012 3.9329 3.9329 5.2629 5.2629 6.3283 6.3283 6.7680 6.7680 12.5921 12.5921 13.5362 13.5362 18.4675 18.4675 20.6542 20.6542 22.8121 22.8121 k = 0.5497 0.3902 0.1399 ( 749 PWs) bands (ev): 3.6904 3.6904 3.9289 3.9289 5.2553 5.2553 6.3567 6.3567 6.7794 6.7794 12.5049 12.5049 13.5317 13.5317 18.6611 18.6611 20.7567 20.7567 22.8246 22.8246 k = 0.5466 0.3880 0.1484 ( 750 PWs) bands (ev): 3.6795 3.6795 3.9251 3.9251 5.2483 5.2483 6.3841 6.3841 6.7915 6.7915 12.4200 12.4200 13.5277 13.5277 18.8517 18.8517 20.8606 20.8606 22.8375 22.8375 k = 0.5435 0.3858 0.1569 ( 751 PWs) bands (ev): 3.6689 3.6689 3.9215 3.9215 5.2419 5.2419 6.4100 6.4100 6.8040 6.8040 12.3380 12.3380 13.5242 13.5242 19.0376 19.0376 20.9661 20.9661 22.8509 22.8509 k = 0.5404 0.3836 0.1653 ( 753 PWs) bands (ev): 3.6584 3.6584 3.9182 3.9182 5.2360 5.2360 6.4344 6.4344 6.8172 6.8172 12.2594 12.2594 13.5209 13.5209 19.2172 19.2172 21.0733 21.0733 22.8649 22.8649 k = 0.5373 0.3814 0.1738 ( 753 PWs) bands (ev): 3.6483 3.6483 3.9150 3.9150 5.2307 5.2307 6.4570 6.4570 6.8308 6.8308 12.1849 12.1849 13.5179 13.5179 19.3888 19.3888 21.1821 21.1821 22.8794 22.8794 k = 0.5342 0.3792 0.1823 ( 755 PWs) bands (ev): 3.6386 3.6386 3.9120 3.9120 5.2260 5.2260 6.4777 6.4777 6.8447 6.8447 12.1147 12.1147 13.5152 13.5152 19.5508 19.5508 21.2922 21.2922 22.8944 22.8944 k = 0.5311 0.3770 0.1908 ( 756 PWs) bands (ev): 3.6294 3.6294 3.9092 3.9092 5.2218 5.2218 6.4963 6.4963 6.8588 6.8588 12.0493 12.0493 13.5126 13.5126 19.7016 19.7016 21.4033 21.4033 22.9099 22.9099 k = 0.5279 0.3748 0.1992 ( 758 PWs) bands (ev): 3.6209 3.6209 3.9067 3.9067 5.2180 5.2180 6.5128 6.5128 6.8729 6.8729 11.9889 11.9889 13.5103 13.5103 19.8398 19.8398 21.5145 21.5145 22.9260 22.9260 k = 0.5248 0.3726 0.2077 ( 758 PWs) bands (ev): 3.6130 3.6130 3.9044 3.9044 5.2147 5.2147 6.5274 6.5274 6.8866 6.8866 11.9341 11.9341 13.5082 13.5082 19.9644 19.9644 21.6242 21.6242 22.9426 22.9426 k = 0.5217 0.3704 0.2162 ( 758 PWs) bands (ev): 3.6060 3.6060 3.9023 3.9023 5.2119 5.2119 6.5399 6.5399 6.8996 6.8996 11.8849 11.8849 13.5063 13.5063 20.0746 20.0746 21.7306 21.7306 22.9596 22.9596 k = 0.5186 0.3682 0.2247 ( 758 PWs) bands (ev): 3.5997 3.5997 3.9005 3.9005 5.2095 5.2095 6.5505 6.5505 6.9117 6.9117 11.8417 11.8417 13.5047 13.5047 20.1699 20.1699 21.8311 21.8311 22.9770 22.9770 k = 0.5155 0.3660 0.2331 ( 758 PWs) bands (ev): 3.5944 3.5944 3.8989 3.8989 5.2075 5.2075 6.5592 6.5592 6.9226 6.9226 11.8047 11.8047 13.5033 13.5033 20.2502 20.2502 21.9229 21.9229 22.9943 22.9943 k = 0.5124 0.3638 0.2416 ( 758 PWs) bands (ev): 3.5899 3.5899 3.8976 3.8976 5.2059 5.2059 6.5662 6.5662 6.9319 6.9319 11.7741 11.7741 13.5022 13.5022 20.3154 20.3154 22.0031 22.0031 23.0108 23.0108 k = 0.5093 0.3616 0.2501 ( 758 PWs) bands (ev): 3.5864 3.5864 3.8966 3.8966 5.2047 5.2047 6.5716 6.5716 6.9394 6.9394 11.7501 11.7501 13.5013 13.5013 20.3659 20.3659 22.0686 22.0686 23.0257 23.0257 k = 0.5062 0.3593 0.2586 ( 758 PWs) bands (ev): 3.5839 3.5839 3.8959 3.8959 5.2038 5.2038 6.5754 6.5754 6.9450 6.9450 11.7329 11.7329 13.5007 13.5007 20.4017 20.4017 22.1171 22.1171 23.0378 23.0378 k = 0.5031 0.3571 0.2670 ( 758 PWs) bands (ev): 3.5824 3.5824 3.8954 3.8954 5.2033 5.2033 6.5776 6.5776 6.9483 6.9483 11.7225 11.7225 13.5003 13.5003 20.4231 20.4231 22.1469 22.1469 23.0457 23.0457 k = 0.5000 0.3549 0.2755 ( 758 PWs) bands (ev): 3.5818 3.5818 3.8953 3.8953 5.2031 5.2031 6.5784 6.5784 6.9495 6.9495 11.7191 11.7191 13.5002 13.5002 20.4302 20.4302 22.1569 22.1569 23.0485 23.0485 k = 0.5000-0.1747-0.1356 ( 754 PWs) bands (ev): 3.4132 3.4132 3.7662 3.7662 5.5159 5.5159 5.9514 5.9514 6.5983 6.5983 9.9109 9.9109 9.9803 9.9803 23.8079 23.8079 25.0065 25.0065 29.2121 29.2121 k = 0.5038-0.1679-0.1303 ( 752 PWs) bands (ev): 3.4143 3.4143 3.7668 3.7668 5.5158 5.5158 5.9507 5.9507 6.5969 6.5969 9.9111 9.9111 9.9843 9.9843 23.8042 23.8042 25.0015 25.0015 29.1936 29.1936 k = 0.5076-0.1611-0.1250 ( 752 PWs) bands (ev): 3.4173 3.4173 3.7685 3.7685 5.5154 5.5154 5.9483 5.9483 6.5925 6.5925 9.9119 9.9119 9.9961 9.9961 23.7932 23.7932 24.9866 24.9866 29.1390 29.1391 k = 0.5115-0.1542-0.1197 ( 750 PWs) bands (ev): 3.4224 3.4224 3.7714 3.7714 5.5147 5.5147 5.9445 5.9445 6.5854 6.5854 9.9134 9.9134 10.0155 10.0155 23.7748 23.7748 24.9620 24.9620 29.0516 29.0516 k = 0.5153-0.1474-0.1144 ( 750 PWs) bands (ev): 3.4295 3.4295 3.7753 3.7753 5.5138 5.5138 5.9391 5.9391 6.5756 6.5756 9.9158 9.9158 10.0422 10.0422 23.7492 23.7492 24.9282 24.9282 28.9343 28.9343 k = 0.5191-0.1406-0.1091 ( 748 PWs) bands (ev): 3.4386 3.4386 3.7804 3.7804 5.5126 5.5126 5.9324 5.9324 6.5633 6.5633 9.9190 9.9190 10.0762 10.0762 23.7164 23.7164 24.8857 24.8857 28.7906 28.7906 k = 0.5229-0.1338-0.1038 ( 748 PWs) bands (ev): 3.4496 3.4496 3.7864 3.7864 5.5112 5.5112 5.9243 5.9243 6.5487 6.5487 9.9231 9.9231 10.1171 10.1171 23.6764 23.6764 24.8351 24.8351 28.6235 28.6235 k = 0.5268-0.1269-0.0985 ( 744 PWs) bands (ev): 3.4625 3.4625 3.7935 3.7935 5.5096 5.5096 5.9150 5.9150 6.5320 6.5320 9.9281 9.9281 10.1647 10.1647 23.6294 23.6294 24.7772 24.7772 28.4361 28.4361 k = 0.5306-0.1201-0.0932 ( 744 PWs) bands (ev): 3.4772 3.4772 3.8015 3.8015 5.5077 5.5077 5.9047 5.9047 6.5134 6.5134 9.9341 9.9341 10.2188 10.2188 23.5754 23.5754 24.7126 24.7126 28.2315 28.2315 k = 0.5344-0.1133-0.0879 ( 744 PWs) bands (ev): 3.4936 3.4936 3.8105 3.8105 5.5056 5.5056 5.8933 5.8933 6.4932 6.4932 9.9411 9.9411 10.2791 10.2791 23.5144 23.5144 24.6422 24.6422 28.0123 28.0123 k = 0.5382-0.1064-0.0826 ( 744 PWs) bands (ev): 3.5115 3.5115 3.8202 3.8202 5.5033 5.5033 5.8812 5.8812 6.4716 6.4716 9.9492 9.9492 10.3453 10.3453 23.4465 23.4465 24.5666 24.5666 27.7812 27.7812 k = 0.5420-0.0996-0.0773 ( 746 PWs) bands (ev): 3.5311 3.5311 3.8306 3.8306 5.5009 5.5009 5.8684 5.8684 6.4489 6.4489 9.9583 9.9583 10.4172 10.4172 23.3718 23.3718 24.4864 24.4864 27.5406 27.5406 k = 0.5459-0.0928-0.0720 ( 744 PWs) bands (ev): 3.5520 3.5520 3.8417 3.8417 5.4983 5.4983 5.8552 5.8552 6.4253 6.4253 9.9686 9.9686 10.4944 10.4944 23.2901 23.2901 24.4023 24.4023 27.2927 27.2927 k = 0.5497-0.0860-0.0667 ( 744 PWs) bands (ev): 3.5741 3.5741 3.8533 3.8533 5.4956 5.4956 5.8419 5.8419 6.4010 6.4010 9.9802 9.9802 10.5767 10.5767 23.2015 23.2015 24.3145 24.3145 27.0394 27.0394 k = 0.5535-0.0791-0.0614 ( 746 PWs) bands (ev): 3.5974 3.5974 3.8653 3.8653 5.4927 5.4927 5.8285 5.8285 6.3763 6.3763 9.9930 9.9930 10.6638 10.6638 23.1060 23.1060 24.2235 24.2235 26.7828 26.7828 k = 0.5573-0.0723-0.0561 ( 746 PWs) bands (ev): 3.6217 3.6217 3.8777 3.8777 5.4898 5.4898 5.8153 5.8153 6.3513 6.3513 10.0073 10.0073 10.7555 10.7555 23.0036 23.0036 24.1293 24.1293 26.5248 26.5248 k = 0.5612-0.0655-0.0508 ( 752 PWs) bands (ev): 3.6467 3.6467 3.8902 3.8902 5.4869 5.4869 5.8027 5.8027 6.3264 6.3264 10.0231 10.0231 10.8516 10.8516 22.8940 22.8940 24.0316 24.0316 26.2670 26.2670 k = 0.5650-0.0587-0.0455 ( 750 PWs) bands (ev): 3.6724 3.6724 3.9029 3.9029 5.4840 5.4840 5.7906 5.7906 6.3015 6.3015 10.0405 10.0405 10.9518 10.9518 22.7774 22.7774 23.9304 23.9304 26.0119 26.0119 k = 0.5688-0.0518-0.0402 ( 752 PWs) bands (ev): 3.6985 3.6985 3.9154 3.9154 5.4812 5.4812 5.7794 5.7794 6.2771 6.2771 10.0597 10.0597 11.0559 11.0559 22.6536 22.6536 23.8247 23.8247 25.7611 25.7611 k = 0.5726-0.0450-0.0349 ( 752 PWs) bands (ev): 3.7248 3.7248 3.9277 3.9277 5.4786 5.4786 5.7693 5.7693 6.2531 6.2531 10.0806 10.0806 11.1638 11.1638 22.5224 22.5224 23.7140 23.7140 25.5170 25.5170 k = 0.5764-0.0382-0.0296 ( 752 PWs) bands (ev): 3.7511 3.7511 3.9397 3.9397 5.4763 5.4763 5.7602 5.7602 6.2300 6.2300 10.1036 10.1036 11.2752 11.2752 22.3837 22.3837 23.5969 23.5969 25.2821 25.2821 k = 0.5803-0.0314-0.0243 ( 752 PWs) bands (ev): 3.7771 3.7771 3.9511 3.9511 5.4744 5.4744 5.7522 5.7522 6.2078 6.2078 10.1287 10.1287 11.3901 11.3901 22.2370 22.2370 23.4723 23.4723 25.0588 25.0588 k = 0.5841-0.0245-0.0190 ( 752 PWs) bands (ev): 3.8028 3.8028 3.9619 3.9619 5.4732 5.4732 5.7454 5.7454 6.1869 6.1869 10.1560 10.1560 11.5082 11.5082 22.0821 22.0821 23.3391 23.3391 24.8495 24.8495 k = 0.5879-0.0177-0.0137 ( 754 PWs) bands (ev): 3.8277 3.8277 3.9719 3.9719 5.4729 5.4729 5.7396 5.7396 6.1675 6.1675 10.1857 10.1857 11.6294 11.6294 21.9184 21.9184 23.1964 23.1964 24.6561 24.6561 k = 0.5917-0.0109-0.0085 ( 756 PWs) bands (ev): 3.8518 3.8518 3.9810 3.9810 5.4735 5.4735 5.7346 5.7346 6.1499 6.1499 10.2181 10.2181 11.7535 11.7535 21.7455 21.7455 23.0444 23.0444 24.4798 24.4798 k = 0.5955-0.0041-0.0032 ( 759 PWs) bands (ev): 3.8748 3.8748 3.9891 3.9891 5.4754 5.4754 5.7303 5.7303 6.1344 6.1344 10.2531 10.2531 11.8806 11.8806 21.5630 21.5630 22.8840 22.8840 24.3207 24.3207 k = 0.5994 0.0028 0.0021 ( 759 PWs) bands (ev): 3.8965 3.8965 3.9959 3.9959 5.4788 5.4788 5.7263 5.7263 6.1214 6.1214 10.2910 10.2910 12.0103 12.0103 21.3703 21.3703 22.7169 22.7169 24.1784 24.1784 k = 0.6032 0.0096 0.0074 ( 759 PWs) bands (ev): 3.9168 3.9168 4.0015 4.0015 5.4837 5.4837 5.7222 5.7222 6.1114 6.1114 10.3321 10.3321 12.1427 12.1427 21.1673 21.1673 22.5454 22.5454 24.0513 24.0513 k = 0.6070 0.0164 0.0127 ( 759 PWs) bands (ev): 3.9354 3.9354 4.0058 4.0058 5.4904 5.4904 5.7177 5.7177 6.1045 6.1045 10.3764 10.3764 12.2777 12.2777 20.9540 20.9540 22.3720 22.3720 23.9373 23.9373 k = 0.6108 0.0232 0.0180 ( 756 PWs) bands (ev): 3.9524 3.9524 4.0087 4.0087 5.4990 5.4990 5.7126 5.7126 6.1011 6.1011 10.4241 10.4241 12.4150 12.4150 20.7306 20.7306 22.1989 22.1989 23.8347 23.8347 k = 0.6147 0.0301 0.0233 ( 760 PWs) bands (ev): 3.9675 3.9675 4.0102 4.0102 5.5093 5.5093 5.7065 5.7065 6.1014 6.1014 10.4755 10.4755 12.5547 12.5547 20.4977 20.4977 22.0275 22.0275 23.7413 23.7413 k = 0.6185 0.0369 0.0286 ( 760 PWs) bands (ev): 3.9808 3.9808 4.0103 4.0103 5.5215 5.5215 5.6995 5.6995 6.1055 6.1055 10.5307 10.5307 12.6967 12.6967 20.2562 20.2562 21.8594 21.8594 23.6558 23.6558 k = 0.6223 0.0437 0.0339 ( 757 PWs) bands (ev): 3.9919 3.9919 4.0092 4.0092 5.5353 5.5353 5.6916 5.6916 6.1132 6.1132 10.5899 10.5899 12.8408 12.8408 20.0070 20.0070 21.6950 21.6950 23.5771 23.5771 k = 0.6261 0.0505 0.0392 ( 755 PWs) bands (ev): 3.9996 3.9996 4.0084 4.0084 5.5503 5.5503 5.6832 5.6832 6.1245 6.1245 10.6533 10.6533 12.9870 12.9870 19.7512 19.7512 21.5347 21.5347 23.5038 23.5038 k = 0.6299 0.0574 0.0445 ( 748 PWs) bands (ev): 3.9993 3.9993 4.0125 4.0125 5.5658 5.5658 5.6749 5.6749 6.1390 6.1390 10.7210 10.7210 13.1351 13.1351 19.4900 19.4900 21.3788 21.3788 23.4357 23.4357 k = 0.6338 0.0642 0.0498 ( 747 PWs) bands (ev): 3.9943 3.9943 4.0182 4.0182 5.5806 5.5806 5.6680 5.6680 6.1565 6.1565 10.7933 10.7933 13.2851 13.2851 19.2242 19.2242 21.2271 21.2271 23.3714 23.3714 k = 0.6376 0.0710 0.0551 ( 747 PWs) bands (ev): 3.9877 3.9877 4.0229 4.0229 5.5918 5.5918 5.6654 5.6654 6.1767 6.1767 10.8703 10.8703 13.4369 13.4369 18.9548 18.9548 21.0795 21.0795 23.3109 23.3109 k = 0.6414 0.0778 0.0604 ( 749 PWs) bands (ev): 3.9798 3.9798 4.0262 4.0262 5.5957 5.5957 5.6707 5.6707 6.1991 6.1991 10.9521 10.9521 13.5902 13.5902 18.6828 18.6828 20.9361 20.9361 23.2536 23.2536 k = 0.6452 0.0847 0.0657 ( 749 PWs) bands (ev): 3.9708 3.9708 4.0283 4.0283 5.5918 5.5918 5.6842 5.6842 6.2235 6.2235 11.0388 11.0388 13.7451 13.7451 18.4090 18.4090 20.7967 20.7967 23.1993 23.1993 k = 0.6491 0.0915 0.0710 ( 749 PWs) bands (ev): 3.9609 3.9609 4.0293 4.0293 5.5832 5.5832 5.7028 5.7028 6.2496 6.2496 11.1307 11.1307 13.9013 13.9013 18.1342 18.1342 20.6614 20.6614 23.1478 23.1478 k = 0.6529 0.0983 0.0763 ( 749 PWs) bands (ev): 3.9502 3.9502 4.0293 4.0293 5.5724 5.5724 5.7240 5.7240 6.2772 6.2772 11.2277 11.2277 14.0585 14.0585 17.8590 17.8590 20.5302 20.5302 23.0988 23.0988 k = 0.6567 0.1051 0.0816 ( 753 PWs) bands (ev): 3.9389 3.9389 4.0284 4.0284 5.5605 5.5605 5.7462 5.7462 6.3059 6.3059 11.3300 11.3300 14.2164 14.2164 17.5842 17.5842 20.4029 20.4029 23.0521 23.0521 k = 0.6605 0.1120 0.0869 ( 753 PWs) bands (ev): 3.9270 3.9270 4.0267 4.0267 5.5482 5.5482 5.7687 5.7687 6.3356 6.3356 11.4377 11.4377 14.3744 14.3744 17.3107 17.3107 20.2797 20.2797 23.0077 23.0077 k = 0.6643 0.1188 0.0922 ( 758 PWs) bands (ev): 3.9147 3.9147 4.0244 4.0244 5.5358 5.5358 5.7910 5.7910 6.3660 6.3660 11.5508 11.5508 14.5318 14.5318 17.0397 17.0397 20.1607 20.1607 22.9655 22.9655 k = 0.6682 0.1256 0.0975 ( 754 PWs) bands (ev): 3.9020 3.9020 4.0215 4.0215 5.5235 5.5235 5.8127 5.8127 6.3969 6.3969 11.6694 11.6694 14.6871 14.6871 16.7729 16.7729 20.0461 20.0461 22.9255 22.9255 k = 0.6720 0.1325 0.1028 ( 756 PWs) bands (ev): 3.8893 3.8893 4.0183 4.0183 5.5115 5.5115 5.8336 5.8336 6.4282 6.4282 11.7934 11.7934 14.8372 14.8372 16.5133 16.5133 19.9358 19.9358 22.8875 22.8875 k = 0.6758 0.1393 0.1081 ( 755 PWs) bands (ev): 3.8764 3.8764 4.0147 4.0147 5.4999 5.4999 5.8534 5.8534 6.4596 6.4596 11.9229 11.9229 14.9759 14.9759 16.2677 16.2677 19.8301 19.8301 22.8516 22.8516 k = 0.6796 0.1461 0.1134 ( 753 PWs) bands (ev): 3.8636 3.8636 4.0110 4.0110 5.4886 5.4886 5.8719 5.8719 6.4910 6.4910 12.0578 12.0578 15.0874 15.0874 16.0519 16.0519 19.7292 19.7292 22.8176 22.8176 k = 0.6835 0.1529 0.1187 ( 753 PWs) bands (ev): 3.8509 3.8509 4.0071 4.0071 5.4778 5.4778 5.8890 5.8890 6.5222 6.5222 12.1980 12.1980 15.1333 15.1333 15.9043 15.9043 19.6332 19.6332 22.7857 22.7857 k = 0.6873 0.1598 0.1240 ( 751 PWs) bands (ev): 3.8384 3.8384 4.0031 4.0031 5.4675 5.4675 5.9045 5.9045 6.5529 6.5529 12.3435 12.3435 15.0629 15.0629 15.8760 15.8760 19.5425 19.5425 22.7557 22.7557 k = 0.6911 0.1666 0.1293 ( 749 PWs) bands (ev): 3.8262 3.8262 3.9992 3.9992 5.4577 5.4577 5.9185 5.9185 6.5829 6.5829 12.4942 12.4942 14.8903 14.8903 15.9527 15.9527 19.4572 19.4572 22.7276 22.7276 k = 0.6949 0.1734 0.1346 ( 747 PWs) bands (ev): 3.8145 3.8145 3.9953 3.9953 5.4484 5.4484 5.9308 5.9308 6.6121 6.6121 12.6498 12.6498 14.6689 14.6689 16.0812 16.0812 19.3776 19.3776 22.7015 22.7015 k = 0.6987 0.1802 0.1399 ( 747 PWs) bands (ev): 3.8032 3.8032 3.9915 3.9915 5.4397 5.4397 5.9415 5.9415 6.6403 6.6403 12.8101 12.8101 14.4283 14.4283 16.2323 16.2323 19.3040 19.3040 22.6774 22.6774 Writing output data file Hg.save init_run : 0.08s CPU 0.22s WALL ( 1 calls) electrons : 37.80s CPU 38.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 37.80s CPU 38.95s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 438 calls) cegterg : 35.35s CPU 36.18s WALL ( 620 calls) Called by sum_band: Called by *egterg: h_psi : 13.56s CPU 13.90s WALL ( 9952 calls) s_psi : 0.43s CPU 0.48s WALL ( 9952 calls) g_psi : 0.03s CPU 0.03s WALL ( 8894 calls) cdiaghg : 19.62s CPU 20.15s WALL ( 9332 calls) cegterg:over : 1.06s CPU 1.08s WALL ( 8894 calls) cegterg:upda : 0.74s CPU 0.83s WALL ( 8894 calls) cegterg:last : 0.42s CPU 0.45s WALL ( 1771 calls) cdiaghg:chol : 1.08s CPU 1.07s WALL ( 9332 calls) cdiaghg:inve : 0.24s CPU 0.22s WALL ( 9332 calls) cdiaghg:para : 1.38s CPU 1.45s WALL ( 18664 calls) Called by h_psi: h_psi:vloc : 12.41s CPU 12.70s WALL ( 9952 calls) h_psi:vnl : 1.12s CPU 1.17s WALL ( 9952 calls) add_vuspsi : 0.54s CPU 0.61s WALL ( 9952 calls) General routines calbec : 0.55s CPU 0.54s WALL ( 9952 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.41s CPU 11.65s WALL ( 428916 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.11s WALL ( 876 calls) Parallel routines fft_scatter : 7.08s CPU 7.32s WALL ( 428939 calls) PWSCF : 0m44.50s CPU 1m 7.61s WALL This run was terminated on: 19:33:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=