Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:42 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: ./N2.save/ 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 59 32 9 1206 482 79 Max 60 33 10 1208 497 82 Sum 2129 1169 349 43425 17623 2897 bravais-lattice index = 14 lattice parameter (alat) = 9.3095 a.u. unit-cell volume = 446.7194 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.309457 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.741672 celldm(5)= -0.535353 celldm(6)= 0.277025 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.277025 0.960863 0.000000 ) a(3) = ( -0.535353 -0.617535 0.576236 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.288309 0.620079 ) b(2) = ( 0.000000 1.040731 1.115320 ) b(3) = ( 0.000000 0.000000 1.735400 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 430 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023256 k( 2) = ( -0.0055661 0.0073976 0.0124161), wk = 0.0023256 k( 3) = ( -0.0111323 0.0147953 0.0248322), wk = 0.0023256 k( 4) = ( -0.0166985 0.0221929 0.0372482), wk = 0.0023256 k( 5) = ( -0.0222646 0.0295906 0.0496643), wk = 0.0023256 k( 6) = ( -0.0278308 0.0369882 0.0620804), wk = 0.0023256 k( 7) = ( -0.0333969 0.0443858 0.0744965), wk = 0.0023256 k( 8) = ( -0.0389631 0.0517835 0.0869126), wk = 0.0023256 k( 9) = ( -0.0445292 0.0591811 0.0993287), wk = 0.0023256 k( 10) = ( -0.0500954 0.0665788 0.1117448), wk = 0.0023256 k( 11) = ( -0.0556615 0.0739764 0.1241608), wk = 0.0023256 k( 12) = ( -0.0612277 0.0813740 0.1365769), wk = 0.0023256 k( 13) = ( -0.0667938 0.0887717 0.1489930), wk = 0.0023256 k( 14) = ( -0.0723600 0.0961693 0.1614091), wk = 0.0023256 k( 15) = ( -0.0779261 0.1035669 0.1738252), wk = 0.0023256 k( 16) = ( -0.0834923 0.1109646 0.1862413), wk = 0.0023256 k( 17) = ( -0.0890584 0.1183622 0.1986573), wk = 0.0023256 k( 18) = ( -0.0946246 0.1257599 0.2110734), wk = 0.0023256 k( 19) = ( -0.1001907 0.1331575 0.2234895), wk = 0.0023256 k( 20) = ( -0.1057569 0.1405551 0.2359056), wk = 0.0023256 k( 21) = ( -0.1113230 0.1479528 0.2483217), wk = 0.0023256 k( 22) = ( -0.1168892 0.1553504 0.2607378), wk = 0.0023256 k( 23) = ( -0.1224553 0.1627481 0.2731538), wk = 0.0023256 k( 24) = ( -0.1280215 0.1701457 0.2855699), wk = 0.0023256 k( 25) = ( -0.1335876 0.1775433 0.2979860), wk = 0.0023256 k( 26) = ( -0.1391538 0.1849410 0.3104021), wk = 0.0023256 k( 27) = ( -0.1447199 0.1923386 0.3228182), wk = 0.0023256 k( 28) = ( -0.1502861 0.1997362 0.3352343), wk = 0.0023256 k( 29) = ( -0.1558522 0.2071339 0.3476503), wk = 0.0023256 k( 30) = ( -0.1614184 0.2145315 0.3600664), wk = 0.0023256 k( 31) = ( -0.1669845 0.2219292 0.3724825), wk = 0.0023256 k( 32) = ( -0.1725507 0.2293268 0.3848986), wk = 0.0023256 k( 33) = ( -0.1781168 0.2367244 0.3973147), wk = 0.0023256 k( 34) = ( -0.1836830 0.2441221 0.4097308), wk = 0.0023256 k( 35) = ( -0.1892491 0.2515197 0.4221469), wk = 0.0023256 k( 36) = ( -0.1948153 0.2589174 0.4345629), wk = 0.0023256 k( 37) = ( -0.2003814 0.2663150 0.4469790), wk = 0.0023256 k( 38) = ( -0.2059476 0.2737126 0.4593951), wk = 0.0023256 k( 39) = ( -0.2115137 0.2811103 0.4718112), wk = 0.0023256 k( 40) = ( -0.2170799 0.2885079 0.4842273), wk = 0.0023256 k( 41) = ( -0.2226460 0.2959056 0.4966433), wk = 0.0023256 k( 42) = ( -0.2282122 0.3033032 0.5090594), wk = 0.0023256 k( 43) = ( -0.2337783 0.3107008 0.5214755), wk = 0.0023256 k( 44) = ( -0.2393445 0.3180985 0.5338916), wk = 0.0023256 k( 45) = ( -0.2449106 0.3254961 0.5463077), wk = 0.0023256 k( 46) = ( -0.2504768 0.3328938 0.5587238), wk = 0.0023256 k( 47) = ( -0.2560429 0.3402914 0.5711399), wk = 0.0023256 k( 48) = ( -0.2616091 0.3476890 0.5835559), wk = 0.0023256 k( 49) = ( -0.2671752 0.3550867 0.5959720), wk = 0.0023256 k( 50) = ( -0.2727414 0.3624843 0.6083881), wk = 0.0023256 k( 51) = ( -0.2783075 0.3698819 0.6208042), wk = 0.0023256 k( 52) = ( -0.2838737 0.3772796 0.6332203), wk = 0.0023256 k( 53) = ( -0.2894398 0.3846772 0.6456363), wk = 0.0023256 k( 54) = ( -0.2950060 0.3920749 0.6580524), wk = 0.0023256 k( 55) = ( -0.3005721 0.3994725 0.6704685), wk = 0.0023256 k( 56) = ( -0.3005721 0.3994725 0.6704685), wk = 0.0023256 k( 57) = ( -0.2933432 0.3898649 0.6794336), wk = 0.0023256 k( 58) = ( -0.2861142 0.3802573 0.6883986), wk = 0.0023256 k( 59) = ( -0.2788852 0.3706497 0.6973637), wk = 0.0023256 k( 60) = ( -0.2716563 0.3610422 0.7063288), wk = 0.0023256 k( 61) = ( -0.2644273 0.3514346 0.7152938), wk = 0.0023256 k( 62) = ( -0.2571984 0.3418270 0.7242589), wk = 0.0023256 k( 63) = ( -0.2499694 0.3322194 0.7332239), wk = 0.0023256 k( 64) = ( -0.2427404 0.3226118 0.7421890), wk = 0.0023256 k( 65) = ( -0.2355115 0.3130042 0.7511541), wk = 0.0023256 k( 66) = ( -0.2282825 0.3033967 0.7601191), wk = 0.0023256 k( 67) = ( -0.2210535 0.2937891 0.7690842), wk = 0.0023256 k( 68) = ( -0.2138246 0.2841815 0.7780492), wk = 0.0023256 k( 69) = ( -0.2065956 0.2745739 0.7870143), wk = 0.0023256 k( 70) = ( -0.1993667 0.2649663 0.7959794), wk = 0.0023256 k( 71) = ( -0.1921377 0.2553587 0.8049444), wk = 0.0023256 k( 72) = ( -0.1849087 0.2457512 0.8139095), wk = 0.0023256 k( 73) = ( -0.1776798 0.2361436 0.8228745), wk = 0.0023256 k( 74) = ( -0.1704508 0.2265360 0.8318396), wk = 0.0023256 k( 75) = ( -0.1632218 0.2169284 0.8408047), wk = 0.0023256 k( 76) = ( -0.1559929 0.2073208 0.8497697), wk = 0.0023256 k( 77) = ( -0.1487639 0.1977132 0.8587348), wk = 0.0023256 k( 78) = ( -0.1415349 0.1881057 0.8676998), wk = 0.0023256 k( 79) = ( -0.1415349 0.1881057 0.8676998), wk = 0.0023256 k( 80) = ( -0.1326890 0.1763490 0.8676998), wk = 0.0023256 k( 81) = ( -0.1238431 0.1645924 0.8676998), wk = 0.0023256 k( 82) = ( -0.1149972 0.1528358 0.8676998), wk = 0.0023256 k( 83) = ( -0.1061512 0.1410792 0.8676998), wk = 0.0023256 k( 84) = ( -0.0973053 0.1293226 0.8676998), wk = 0.0023256 k( 85) = ( -0.0884593 0.1175660 0.8676998), wk = 0.0023256 k( 86) = ( -0.0796134 0.1058094 0.8676998), wk = 0.0023256 k( 87) = ( -0.0707675 0.0940528 0.8676998), wk = 0.0023256 k( 88) = ( -0.0619215 0.0822962 0.8676999), wk = 0.0023256 k( 89) = ( -0.0530756 0.0705396 0.8676998), wk = 0.0023256 k( 90) = ( -0.0442297 0.0587830 0.8676998), wk = 0.0023256 k( 91) = ( -0.0353837 0.0470264 0.8676998), wk = 0.0023256 k( 92) = ( -0.0265378 0.0352698 0.8676998), wk = 0.0023256 k( 93) = ( -0.0176919 0.0235132 0.8676998), wk = 0.0023256 k( 94) = ( -0.0088459 0.0117566 0.8676998), wk = 0.0023256 k( 95) = ( 0.0000000 0.0000000 0.8676998), wk = 0.0023256 k( 96) = ( 0.0000000 0.0000000 0.8676998), wk = 0.0023256 k( 97) = ( 0.0125000 0.0094053 0.8676998), wk = 0.0023256 k( 98) = ( 0.0250000 0.0188106 0.8676998), wk = 0.0023256 k( 99) = ( 0.0375000 0.0282158 0.8676998), wk = 0.0023256 k( 100) = ( 0.0500000 0.0376211 0.8676998), wk = 0.0023256 k( 101) = ( 0.0625000 0.0470264 0.8676998), wk = 0.0023256 k( 102) = ( 0.0750000 0.0564317 0.8676998), wk = 0.0023256 k( 103) = ( 0.0875000 0.0658370 0.8676998), wk = 0.0023256 k( 104) = ( 0.1000000 0.0752423 0.8676998), wk = 0.0023256 k( 105) = ( 0.1125000 0.0846475 0.8676998), wk = 0.0023256 k( 106) = ( 0.1250000 0.0940528 0.8676998), wk = 0.0023256 k( 107) = ( 0.1375000 0.1034581 0.8676998), wk = 0.0023256 k( 108) = ( 0.1500000 0.1128634 0.8676998), wk = 0.0023256 k( 109) = ( 0.1625000 0.1222687 0.8676998), wk = 0.0023256 k( 110) = ( 0.1750000 0.1316740 0.8676998), wk = 0.0023256 k( 111) = ( 0.1875000 0.1410792 0.8676998), wk = 0.0023256 k( 112) = ( 0.2000000 0.1504845 0.8676998), wk = 0.0023256 k( 113) = ( 0.2125000 0.1598898 0.8676998), wk = 0.0023256 k( 114) = ( 0.2250000 0.1692951 0.8676998), wk = 0.0023256 k( 115) = ( 0.2375000 0.1787004 0.8676998), wk = 0.0023256 k( 116) = ( 0.2500000 0.1881057 0.8676998), wk = 0.0023256 k( 117) = ( 0.2500000 0.1881057 0.8676998), wk = 0.0023256 k( 118) = ( 0.2426471 0.1978780 0.8585810), wk = 0.0023256 k( 119) = ( 0.2352941 0.2076504 0.8494622), wk = 0.0023256 k( 120) = ( 0.2279412 0.2174227 0.8403434), wk = 0.0023256 k( 121) = ( 0.2205882 0.2271951 0.8312246), wk = 0.0023256 k( 122) = ( 0.2132353 0.2369674 0.8221058), wk = 0.0023256 k( 123) = ( 0.2058823 0.2467398 0.8129870), wk = 0.0023256 k( 124) = ( 0.1985294 0.2565121 0.8038682), wk = 0.0023256 k( 125) = ( 0.1911765 0.2662845 0.7947493), wk = 0.0023256 k( 126) = ( 0.1838235 0.2760569 0.7856305), wk = 0.0023256 k( 127) = ( 0.1764706 0.2858292 0.7765117), wk = 0.0023256 k( 128) = ( 0.1691177 0.2956016 0.7673929), wk = 0.0023256 k( 129) = ( 0.1617647 0.3053739 0.7582741), wk = 0.0023256 k( 130) = ( 0.1544118 0.3151463 0.7491553), wk = 0.0023256 k( 131) = ( 0.1470588 0.3249186 0.7400365), wk = 0.0023256 k( 132) = ( 0.1397059 0.3346910 0.7309177), wk = 0.0023256 k( 133) = ( 0.1323529 0.3444633 0.7217988), wk = 0.0023256 k( 134) = ( 0.1250000 0.3542357 0.7126800), wk = 0.0023256 k( 135) = ( 0.1176471 0.3640080 0.7035612), wk = 0.0023256 k( 136) = ( 0.1102941 0.3737804 0.6944424), wk = 0.0023256 k( 137) = ( 0.1029412 0.3835528 0.6853236), wk = 0.0023256 k( 138) = ( 0.0955882 0.3933251 0.6762048), wk = 0.0023256 k( 139) = ( 0.0882353 0.4030975 0.6670860), wk = 0.0023256 k( 140) = ( 0.0808824 0.4128698 0.6579672), wk = 0.0023256 k( 141) = ( 0.0735294 0.4226422 0.6488483), wk = 0.0023256 k( 142) = ( 0.0661765 0.4324145 0.6397295), wk = 0.0023256 k( 143) = ( 0.0588235 0.4421869 0.6306107), wk = 0.0023256 k( 144) = ( 0.0514706 0.4519592 0.6214919), wk = 0.0023256 k( 145) = ( 0.0441177 0.4617316 0.6123731), wk = 0.0023256 k( 146) = ( 0.0367647 0.4715040 0.6032543), wk = 0.0023256 k( 147) = ( 0.0294118 0.4812763 0.5941355), wk = 0.0023256 k( 148) = ( 0.0220588 0.4910487 0.5850167), wk = 0.0023256 k( 149) = ( 0.0147059 0.5008210 0.5758979), wk = 0.0023256 k( 150) = ( 0.0073529 0.5105934 0.5667790), wk = 0.0023256 k( 151) = ( 0.0000000 0.5203657 0.5576602), wk = 0.0023256 k( 152) = ( 0.0000000 0.5203657 0.5576602), wk = 0.0023256 k( 153) = ( 0.0136624 0.5258609 0.5525326), wk = 0.0023256 k( 154) = ( 0.0273247 0.5313560 0.5474049), wk = 0.0023256 k( 155) = ( 0.0409871 0.5368512 0.5422773), wk = 0.0023256 k( 156) = ( 0.0546495 0.5423463 0.5371496), wk = 0.0023256 k( 157) = ( 0.0683118 0.5478415 0.5320220), wk = 0.0023256 k( 158) = ( 0.0819742 0.5533366 0.5268943), wk = 0.0023256 k( 159) = ( 0.0956366 0.5588318 0.5217667), wk = 0.0023256 k( 160) = ( 0.1092990 0.5643269 0.5166390), wk = 0.0023256 k( 161) = ( 0.1229613 0.5698221 0.5115114), wk = 0.0023256 k( 162) = ( 0.1366237 0.5753172 0.5063837), wk = 0.0023256 k( 163) = ( 0.1502861 0.5808124 0.5012561), wk = 0.0023256 k( 164) = ( 0.1639484 0.5863075 0.4961284), wk = 0.0023256 k( 165) = ( 0.1776108 0.5918026 0.4910008), wk = 0.0023256 k( 166) = ( 0.1912732 0.5972978 0.4858731), wk = 0.0023256 k( 167) = ( 0.2049355 0.6027929 0.4807455), wk = 0.0023256 k( 168) = ( 0.2185979 0.6082881 0.4756178), wk = 0.0023256 k( 169) = ( 0.2322603 0.6137832 0.4704902), wk = 0.0023256 k( 170) = ( 0.2459227 0.6192784 0.4653625), wk = 0.0023256 k( 171) = ( 0.2595850 0.6247735 0.4602349), wk = 0.0023256 k( 172) = ( 0.2732474 0.6302687 0.4551072), wk = 0.0023256 k( 173) = ( 0.2869098 0.6357638 0.4499796), wk = 0.0023256 k( 174) = ( 0.3005721 0.6412590 0.4448519), wk = 0.0023256 k( 175) = ( 0.3005721 0.6412590 0.4448519), wk = 0.0023256 k( 176) = ( 0.3061118 0.6338965 0.4324949), wk = 0.0023256 k( 177) = ( 0.3116515 0.6265341 0.4201379), wk = 0.0023256 k( 178) = ( 0.3171911 0.6191717 0.4077809), wk = 0.0023256 k( 179) = ( 0.3227308 0.6118092 0.3954240), wk = 0.0023256 k( 180) = ( 0.3282705 0.6044468 0.3830669), wk = 0.0023256 k( 181) = ( 0.3338101 0.5970844 0.3707099), wk = 0.0023256 k( 182) = ( 0.3393498 0.5897219 0.3583530), wk = 0.0023256 k( 183) = ( 0.3448894 0.5823595 0.3459960), wk = 0.0023256 k( 184) = ( 0.3504291 0.5749971 0.3336389), wk = 0.0023256 k( 185) = ( 0.3559688 0.5676346 0.3212820), wk = 0.0023256 k( 186) = ( 0.3615084 0.5602722 0.3089250), wk = 0.0023256 k( 187) = ( 0.3670481 0.5529097 0.2965679), wk = 0.0023256 k( 188) = ( 0.3725878 0.5455473 0.2842110), wk = 0.0023256 k( 189) = ( 0.3781274 0.5381849 0.2718540), wk = 0.0023256 k( 190) = ( 0.3836671 0.5308225 0.2594970), wk = 0.0023256 k( 191) = ( 0.3892067 0.5234600 0.2471400), wk = 0.0023256 k( 192) = ( 0.3947464 0.5160976 0.2347830), wk = 0.0023256 k( 193) = ( 0.4002861 0.5087351 0.2224260), wk = 0.0023256 k( 194) = ( 0.4058257 0.5013727 0.2100690), wk = 0.0023256 k( 195) = ( 0.4113654 0.4940103 0.1977120), wk = 0.0023256 k( 196) = ( 0.4169051 0.4866478 0.1853550), wk = 0.0023256 k( 197) = ( 0.4224447 0.4792854 0.1729980), wk = 0.0023256 k( 198) = ( 0.4279844 0.4719230 0.1606410), wk = 0.0023256 k( 199) = ( 0.4335240 0.4645605 0.1482840), wk = 0.0023256 k( 200) = ( 0.4390637 0.4571981 0.1359270), wk = 0.0023256 k( 201) = ( 0.4446034 0.4498357 0.1235700), wk = 0.0023256 k( 202) = ( 0.4501430 0.4424732 0.1112130), wk = 0.0023256 k( 203) = ( 0.4556827 0.4351108 0.0988560), wk = 0.0023256 k( 204) = ( 0.4612224 0.4277484 0.0864990), wk = 0.0023256 k( 205) = ( 0.4667620 0.4203859 0.0741420), wk = 0.0023256 k( 206) = ( 0.4723017 0.4130235 0.0617850), wk = 0.0023256 k( 207) = ( 0.4778413 0.4056610 0.0494280), wk = 0.0023256 k( 208) = ( 0.4833810 0.3982986 0.0370710), wk = 0.0023256 k( 209) = ( 0.4889207 0.3909362 0.0247140), wk = 0.0023256 k( 210) = ( 0.4944603 0.3835737 0.0123570), wk = 0.0023256 k( 211) = ( 0.5000000 0.3762113 -0.0000000), wk = 0.0023256 k( 212) = ( 0.5000000 0.3762113 -0.0000000), wk = 0.0023256 k( 213) = ( 0.4875000 0.3668060 -0.0000000), wk = 0.0023256 k( 214) = ( 0.4750000 0.3574007 -0.0000000), wk = 0.0023256 k( 215) = ( 0.4625000 0.3479955 -0.0000000), wk = 0.0023256 k( 216) = ( 0.4500000 0.3385902 -0.0000000), wk = 0.0023256 k( 217) = ( 0.4375000 0.3291849 -0.0000000), wk = 0.0023256 k( 218) = ( 0.4250000 0.3197796 -0.0000000), wk = 0.0023256 k( 219) = ( 0.4125000 0.3103743 -0.0000000), wk = 0.0023256 k( 220) = ( 0.4000000 0.3009690 -0.0000000), wk = 0.0023256 k( 221) = ( 0.3875000 0.2915638 -0.0000000), wk = 0.0023256 k( 222) = ( 0.3750000 0.2821585 -0.0000000), wk = 0.0023256 k( 223) = ( 0.3625000 0.2727532 -0.0000000), wk = 0.0023256 k( 224) = ( 0.3500000 0.2633479 -0.0000000), wk = 0.0023256 k( 225) = ( 0.3375000 0.2539426 -0.0000000), wk = 0.0023256 k( 226) = ( 0.3250000 0.2445374 -0.0000000), wk = 0.0023256 k( 227) = ( 0.3125000 0.2351321 -0.0000000), wk = 0.0023256 k( 228) = ( 0.3000000 0.2257268 -0.0000000), wk = 0.0023256 k( 229) = ( 0.2875000 0.2163215 -0.0000000), wk = 0.0023256 k( 230) = ( 0.2750000 0.2069162 -0.0000000), wk = 0.0023256 k( 231) = ( 0.2625000 0.1975109 -0.0000000), wk = 0.0023256 k( 232) = ( 0.2500000 0.1881057 -0.0000000), wk = 0.0023256 k( 233) = ( 0.2375000 0.1787004 -0.0000000), wk = 0.0023256 k( 234) = ( 0.2250000 0.1692951 -0.0000000), wk = 0.0023256 k( 235) = ( 0.2125000 0.1598898 -0.0000000), wk = 0.0023256 k( 236) = ( 0.2000000 0.1504845 -0.0000000), wk = 0.0023256 k( 237) = ( 0.1875000 0.1410792 -0.0000000), wk = 0.0023256 k( 238) = ( 0.1750000 0.1316740 -0.0000000), wk = 0.0023256 k( 239) = ( 0.1625000 0.1222687 -0.0000000), wk = 0.0023256 k( 240) = ( 0.1500000 0.1128634 -0.0000000), wk = 0.0023256 k( 241) = ( 0.1375000 0.1034581 -0.0000000), wk = 0.0023256 k( 242) = ( 0.1250000 0.0940528 -0.0000000), wk = 0.0023256 k( 243) = ( 0.1125000 0.0846475 -0.0000000), wk = 0.0023256 k( 244) = ( 0.1000000 0.0752423 -0.0000000), wk = 0.0023256 k( 245) = ( 0.0875000 0.0658370 -0.0000000), wk = 0.0023256 k( 246) = ( 0.0750000 0.0564317 -0.0000000), wk = 0.0023256 k( 247) = ( 0.0625000 0.0470264 -0.0000000), wk = 0.0023256 k( 248) = ( 0.0500000 0.0376211 -0.0000000), wk = 0.0023256 k( 249) = ( 0.0375000 0.0282158 -0.0000000), wk = 0.0023256 k( 250) = ( 0.0250000 0.0188106 -0.0000000), wk = 0.0023256 k( 251) = ( 0.0125000 0.0094053 -0.0000000), wk = 0.0023256 k( 252) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023256 k( 253) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023256 k( 254) = ( 0.0074122 -0.0098512 0.0091923), wk = 0.0023256 k( 255) = ( 0.0148245 -0.0197023 0.0183847), wk = 0.0023256 k( 256) = ( 0.0222367 -0.0295535 0.0275770), wk = 0.0023256 k( 257) = ( 0.0296489 -0.0394046 0.0367694), wk = 0.0023256 k( 258) = ( 0.0370612 -0.0492558 0.0459617), wk = 0.0023256 k( 259) = ( 0.0444734 -0.0591070 0.0551541), wk = 0.0023256 k( 260) = ( 0.0518856 -0.0689581 0.0643464), wk = 0.0023256 k( 261) = ( 0.0592979 -0.0788093 0.0735388), wk = 0.0023256 k( 262) = ( 0.0667101 -0.0886604 0.0827311), wk = 0.0023256 k( 263) = ( 0.0741224 -0.0985116 0.0919235), wk = 0.0023256 k( 264) = ( 0.0815346 -0.1083627 0.1011158), wk = 0.0023256 k( 265) = ( 0.0889468 -0.1182139 0.1103082), wk = 0.0023256 k( 266) = ( 0.0963591 -0.1280651 0.1195005), wk = 0.0023256 k( 267) = ( 0.1037713 -0.1379162 0.1286928), wk = 0.0023256 k( 268) = ( 0.1111835 -0.1477674 0.1378852), wk = 0.0023256 k( 269) = ( 0.1185958 -0.1576185 0.1470775), wk = 0.0023256 k( 270) = ( 0.1260080 -0.1674697 0.1562699), wk = 0.0023256 k( 271) = ( 0.1334202 -0.1773209 0.1654622), wk = 0.0023256 k( 272) = ( 0.1408325 -0.1871720 0.1746546), wk = 0.0023256 k( 273) = ( 0.1482447 -0.1970232 0.1838469), wk = 0.0023256 k( 274) = ( 0.1556569 -0.2068743 0.1930393), wk = 0.0023256 k( 275) = ( 0.1630692 -0.2167255 0.2022316), wk = 0.0023256 k( 276) = ( 0.1704814 -0.2265767 0.2114239), wk = 0.0023256 k( 277) = ( 0.1778936 -0.2364278 0.2206163), wk = 0.0023256 k( 278) = ( 0.1853059 -0.2462790 0.2298086), wk = 0.0023256 k( 279) = ( 0.1927181 -0.2561301 0.2390010), wk = 0.0023256 k( 280) = ( 0.2001303 -0.2659813 0.2481933), wk = 0.0023256 k( 281) = ( 0.2075426 -0.2758325 0.2573857), wk = 0.0023256 k( 282) = ( 0.2149548 -0.2856836 0.2665780), wk = 0.0023256 k( 283) = ( 0.2223671 -0.2955348 0.2757704), wk = 0.0023256 k( 284) = ( 0.2297793 -0.3053859 0.2849627), wk = 0.0023256 k( 285) = ( 0.2371915 -0.3152371 0.2941551), wk = 0.0023256 k( 286) = ( 0.2446038 -0.3250882 0.3033474), wk = 0.0023256 k( 287) = ( 0.2520160 -0.3349394 0.3125398), wk = 0.0023256 k( 288) = ( 0.2594282 -0.3447906 0.3217321), wk = 0.0023256 k( 289) = ( 0.2668405 -0.3546417 0.3309245), wk = 0.0023256 k( 290) = ( 0.2742527 -0.3644929 0.3401168), wk = 0.0023256 k( 291) = ( 0.2816649 -0.3743441 0.3493091), wk = 0.0023256 k( 292) = ( 0.2890772 -0.3841952 0.3585015), wk = 0.0023256 k( 293) = ( 0.2964894 -0.3940464 0.3676938), wk = 0.0023256 k( 294) = ( 0.3039016 -0.4038975 0.3768862), wk = 0.0023256 k( 295) = ( 0.3113139 -0.4137487 0.3860785), wk = 0.0023256 k( 296) = ( 0.3187261 -0.4235998 0.3952709), wk = 0.0023256 k( 297) = ( 0.3261383 -0.4334510 0.4044632), wk = 0.0023256 k( 298) = ( 0.3335506 -0.4433022 0.4136556), wk = 0.0023256 k( 299) = ( 0.3409628 -0.4531533 0.4228479), wk = 0.0023256 k( 300) = ( 0.3409628 -0.4531533 0.4228479), wk = 0.0023256 k( 301) = ( 0.3475894 -0.4402784 0.4181476), wk = 0.0023256 k( 302) = ( 0.3542159 -0.4274034 0.4134472), wk = 0.0023256 k( 303) = ( 0.3608424 -0.4145285 0.4087469), wk = 0.0023256 k( 304) = ( 0.3674690 -0.4016535 0.4040465), wk = 0.0023256 k( 305) = ( 0.3740955 -0.3887786 0.3993462), wk = 0.0023256 k( 306) = ( 0.3807221 -0.3759036 0.3946458), wk = 0.0023256 k( 307) = ( 0.3873487 -0.3630286 0.3899455), wk = 0.0023256 k( 308) = ( 0.3939752 -0.3501537 0.3852451), wk = 0.0023256 k( 309) = ( 0.4006017 -0.3372787 0.3805448), wk = 0.0023256 k( 310) = ( 0.4072283 -0.3244038 0.3758444), wk = 0.0023256 k( 311) = ( 0.4138548 -0.3115288 0.3711441), wk = 0.0023256 k( 312) = ( 0.4204814 -0.2986539 0.3664438), wk = 0.0023256 k( 313) = ( 0.4271080 -0.2857789 0.3617434), wk = 0.0023256 k( 314) = ( 0.4337345 -0.2729040 0.3570431), wk = 0.0023256 k( 315) = ( 0.4403610 -0.2600290 0.3523427), wk = 0.0023256 k( 316) = ( 0.4469876 -0.2471541 0.3476424), wk = 0.0023256 k( 317) = ( 0.4536141 -0.2342791 0.3429420), wk = 0.0023256 k( 318) = ( 0.4602407 -0.2214041 0.3382417), wk = 0.0023256 k( 319) = ( 0.4668673 -0.2085292 0.3335413), wk = 0.0023256 k( 320) = ( 0.4734938 -0.1956542 0.3288410), wk = 0.0023256 k( 321) = ( 0.4801203 -0.1827793 0.3241406), wk = 0.0023256 k( 322) = ( 0.4867469 -0.1699043 0.3194403), wk = 0.0023256 k( 323) = ( 0.4933734 -0.1570294 0.3147400), wk = 0.0023256 k( 324) = ( 0.5000000 -0.1441544 0.3100396), wk = 0.0023256 k( 325) = ( 0.5000000 -0.1441544 0.3100396), wk = 0.0023256 k( 326) = ( 0.4944444 -0.1367709 0.3224321), wk = 0.0023256 k( 327) = ( 0.4888889 -0.1293873 0.3348245), wk = 0.0023256 k( 328) = ( 0.4833333 -0.1220038 0.3472170), wk = 0.0023256 k( 329) = ( 0.4777778 -0.1146202 0.3596094), wk = 0.0023256 k( 330) = ( 0.4722222 -0.1072366 0.3720019), wk = 0.0023256 k( 331) = ( 0.4666667 -0.0998531 0.3843943), wk = 0.0023256 k( 332) = ( 0.4611111 -0.0924695 0.3967868), wk = 0.0023256 k( 333) = ( 0.4555556 -0.0850860 0.4091792), wk = 0.0023256 k( 334) = ( 0.4500000 -0.0777024 0.4215717), wk = 0.0023256 k( 335) = ( 0.4444444 -0.0703188 0.4339641), wk = 0.0023256 k( 336) = ( 0.4388889 -0.0629353 0.4463566), wk = 0.0023256 k( 337) = ( 0.4333333 -0.0555517 0.4587490), wk = 0.0023256 k( 338) = ( 0.4277778 -0.0481682 0.4711415), wk = 0.0023256 k( 339) = ( 0.4222222 -0.0407846 0.4835339), wk = 0.0023256 k( 340) = ( 0.4166667 -0.0334011 0.4959263), wk = 0.0023256 k( 341) = ( 0.4111111 -0.0260175 0.5083188), wk = 0.0023256 k( 342) = ( 0.4055556 -0.0186340 0.5207112), wk = 0.0023256 k( 343) = ( 0.4000000 -0.0112504 0.5331037), wk = 0.0023256 k( 344) = ( 0.3944444 -0.0038668 0.5454962), wk = 0.0023256 k( 345) = ( 0.3888889 0.0035167 0.5578886), wk = 0.0023256 k( 346) = ( 0.3833333 0.0109003 0.5702811), wk = 0.0023256 k( 347) = ( 0.3777778 0.0182838 0.5826735), wk = 0.0023256 k( 348) = ( 0.3722222 0.0256674 0.5950660), wk = 0.0023256 k( 349) = ( 0.3666667 0.0330509 0.6074584), wk = 0.0023256 k( 350) = ( 0.3611111 0.0404345 0.6198509), wk = 0.0023256 k( 351) = ( 0.3555556 0.0478181 0.6322433), wk = 0.0023256 k( 352) = ( 0.3500000 0.0552016 0.6446358), wk = 0.0023256 k( 353) = ( 0.3444444 0.0625852 0.6570282), wk = 0.0023256 k( 354) = ( 0.3388889 0.0699687 0.6694206), wk = 0.0023256 k( 355) = ( 0.3333333 0.0773523 0.6818131), wk = 0.0023256 k( 356) = ( 0.3277778 0.0847358 0.6942055), wk = 0.0023256 k( 357) = ( 0.3222222 0.0921194 0.7065980), wk = 0.0023256 k( 358) = ( 0.3166667 0.0995030 0.7189904), wk = 0.0023256 k( 359) = ( 0.3111111 0.1068865 0.7313829), wk = 0.0023256 k( 360) = ( 0.3055556 0.1142701 0.7437753), wk = 0.0023256 k( 361) = ( 0.3000000 0.1216536 0.7561678), wk = 0.0023256 k( 362) = ( 0.2944444 0.1290372 0.7685603), wk = 0.0023256 k( 363) = ( 0.2888889 0.1364208 0.7809527), wk = 0.0023256 k( 364) = ( 0.2833333 0.1438043 0.7933452), wk = 0.0023256 k( 365) = ( 0.2777778 0.1511879 0.8057376), wk = 0.0023256 k( 366) = ( 0.2722222 0.1585714 0.8181300), wk = 0.0023256 k( 367) = ( 0.2666667 0.1659550 0.8305225), wk = 0.0023256 k( 368) = ( 0.2611111 0.1733385 0.8429149), wk = 0.0023256 k( 369) = ( 0.2555556 0.1807221 0.8553074), wk = 0.0023256 k( 370) = ( 0.2500000 0.1881057 0.8676998), wk = 0.0023256 k( 371) = ( 0.1415349 -0.1881057 0.8676998), wk = 0.0023256 k( 372) = ( 0.1470746 -0.1954681 0.8553428), wk = 0.0023256 k( 373) = ( 0.1526143 -0.2028305 0.8429859), wk = 0.0023256 k( 374) = ( 0.1581539 -0.2101930 0.8306288), wk = 0.0023256 k( 375) = ( 0.1636936 -0.2175554 0.8182718), wk = 0.0023256 k( 376) = ( 0.1692333 -0.2249178 0.8059149), wk = 0.0023256 k( 377) = ( 0.1747729 -0.2322803 0.7935579), wk = 0.0023256 k( 378) = ( 0.1803126 -0.2396427 0.7812008), wk = 0.0023256 k( 379) = ( 0.1858522 -0.2470051 0.7688439), wk = 0.0023256 k( 380) = ( 0.1913919 -0.2543676 0.7564869), wk = 0.0023256 k( 381) = ( 0.1969316 -0.2617300 0.7441299), wk = 0.0023256 k( 382) = ( 0.2024712 -0.2690924 0.7317729), wk = 0.0023256 k( 383) = ( 0.2080109 -0.2764549 0.7194159), wk = 0.0023256 k( 384) = ( 0.2135506 -0.2838173 0.7070589), wk = 0.0023256 k( 385) = ( 0.2190902 -0.2911798 0.6947019), wk = 0.0023256 k( 386) = ( 0.2246299 -0.2985422 0.6823449), wk = 0.0023256 k( 387) = ( 0.2301696 -0.3059046 0.6699879), wk = 0.0023256 k( 388) = ( 0.2357092 -0.3132670 0.6576309), wk = 0.0023256 k( 389) = ( 0.2412489 -0.3206295 0.6452739), wk = 0.0023256 k( 390) = ( 0.2467885 -0.3279919 0.6329169), wk = 0.0023256 k( 391) = ( 0.2523282 -0.3353544 0.6205599), wk = 0.0023256 k( 392) = ( 0.2578679 -0.3427168 0.6082029), wk = 0.0023256 k( 393) = ( 0.2634075 -0.3500792 0.5958459), wk = 0.0023256 k( 394) = ( 0.2689472 -0.3574417 0.5834889), wk = 0.0023256 k( 395) = ( 0.2744869 -0.3648041 0.5711319), wk = 0.0023256 k( 396) = ( 0.2800265 -0.3721665 0.5587749), wk = 0.0023256 k( 397) = ( 0.2855662 -0.3795290 0.5464179), wk = 0.0023256 k( 398) = ( 0.2911058 -0.3868914 0.5340609), wk = 0.0023256 k( 399) = ( 0.2966455 -0.3942538 0.5217039), wk = 0.0023256 k( 400) = ( 0.3021852 -0.4016163 0.5093469), wk = 0.0023256 k( 401) = ( 0.3077248 -0.4089787 0.4969899), wk = 0.0023256 k( 402) = ( 0.3132645 -0.4163411 0.4846329), wk = 0.0023256 k( 403) = ( 0.3188042 -0.4237036 0.4722759), wk = 0.0023256 k( 404) = ( 0.3243438 -0.4310660 0.4599189), wk = 0.0023256 k( 405) = ( 0.3298835 -0.4384284 0.4475619), wk = 0.0023256 k( 406) = ( 0.3354231 -0.4457909 0.4352049), wk = 0.0023256 k( 407) = ( 0.3409628 -0.4531533 0.4228479), wk = 0.0023256 k( 408) = ( 0.6590372 0.1648445 0.1972313), wk = 0.0023256 k( 409) = ( 0.6518082 0.1744520 0.1882663), wk = 0.0023256 k( 410) = ( 0.6445793 0.1840596 0.1793012), wk = 0.0023256 k( 411) = ( 0.6373503 0.1936672 0.1703361), wk = 0.0023256 k( 412) = ( 0.6301213 0.2032748 0.1613711), wk = 0.0023256 k( 413) = ( 0.6228924 0.2128824 0.1524060), wk = 0.0023256 k( 414) = ( 0.6156634 0.2224900 0.1434410), wk = 0.0023256 k( 415) = ( 0.6084344 0.2320976 0.1344759), wk = 0.0023256 k( 416) = ( 0.6012055 0.2417051 0.1255108), wk = 0.0023256 k( 417) = ( 0.5939765 0.2513127 0.1165458), wk = 0.0023256 k( 418) = ( 0.5867476 0.2609203 0.1075807), wk = 0.0023256 k( 419) = ( 0.5795186 0.2705279 0.0986157), wk = 0.0023256 k( 420) = ( 0.5722896 0.2801355 0.0896506), wk = 0.0023256 k( 421) = ( 0.5650607 0.2897431 0.0806855), wk = 0.0023256 k( 422) = ( 0.5578317 0.2993506 0.0717205), wk = 0.0023256 k( 423) = ( 0.5506027 0.3089582 0.0627554), wk = 0.0023256 k( 424) = ( 0.5433738 0.3185658 0.0537904), wk = 0.0023256 k( 425) = ( 0.5361448 0.3281734 0.0448253), wk = 0.0023256 k( 426) = ( 0.5289158 0.3377810 0.0358602), wk = 0.0023256 k( 427) = ( 0.5216869 0.3473886 0.0268952), wk = 0.0023256 k( 428) = ( 0.5144579 0.3569961 0.0179301), wk = 0.0023256 k( 429) = ( 0.5072290 0.3666037 0.0089651), wk = 0.0023256 k( 430) = ( 0.5000000 0.3762113 -0.0000000), wk = 0.0023256 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023256 k( 2) = ( -0.0055661 0.0055661 0.0055661), wk = 0.0023256 k( 3) = ( -0.0111323 0.0111323 0.0111323), wk = 0.0023256 k( 4) = ( -0.0166985 0.0166985 0.0166984), wk = 0.0023256 k( 5) = ( -0.0222646 0.0222646 0.0222646), wk = 0.0023256 k( 6) = ( -0.0278308 0.0278308 0.0278307), wk = 0.0023256 k( 7) = ( -0.0333969 0.0333969 0.0333969), wk = 0.0023256 k( 8) = ( -0.0389631 0.0389631 0.0389631), wk = 0.0023256 k( 9) = ( -0.0445292 0.0445292 0.0445292), wk = 0.0023256 k( 10) = ( -0.0500954 0.0500954 0.0500954), wk = 0.0023256 k( 11) = ( -0.0556615 0.0556615 0.0556615), wk = 0.0023256 k( 12) = ( -0.0612277 0.0612277 0.0612277), wk = 0.0023256 k( 13) = ( -0.0667938 0.0667938 0.0667938), wk = 0.0023256 k( 14) = ( -0.0723600 0.0723600 0.0723600), wk = 0.0023256 k( 15) = ( -0.0779261 0.0779261 0.0779261), wk = 0.0023256 k( 16) = ( -0.0834923 0.0834923 0.0834923), wk = 0.0023256 k( 17) = ( -0.0890584 0.0890584 0.0890584), wk = 0.0023256 k( 18) = ( -0.0946246 0.0946246 0.0946246), wk = 0.0023256 k( 19) = ( -0.1001907 0.1001907 0.1001907), wk = 0.0023256 k( 20) = ( -0.1057569 0.1057569 0.1057569), wk = 0.0023256 k( 21) = ( -0.1113230 0.1113230 0.1113230), wk = 0.0023256 k( 22) = ( -0.1168892 0.1168892 0.1168892), wk = 0.0023256 k( 23) = ( -0.1224553 0.1224553 0.1224553), wk = 0.0023256 k( 24) = ( -0.1280215 0.1280215 0.1280215), wk = 0.0023256 k( 25) = ( -0.1335876 0.1335876 0.1335876), wk = 0.0023256 k( 26) = ( -0.1391538 0.1391538 0.1391538), wk = 0.0023256 k( 27) = ( -0.1447199 0.1447199 0.1447199), wk = 0.0023256 k( 28) = ( -0.1502861 0.1502861 0.1502861), wk = 0.0023256 k( 29) = ( -0.1558522 0.1558522 0.1558522), wk = 0.0023256 k( 30) = ( -0.1614184 0.1614184 0.1614184), wk = 0.0023256 k( 31) = ( -0.1669845 0.1669845 0.1669845), wk = 0.0023256 k( 32) = ( -0.1725507 0.1725507 0.1725507), wk = 0.0023256 k( 33) = ( -0.1781168 0.1781168 0.1781168), wk = 0.0023256 k( 34) = ( -0.1836830 0.1836830 0.1836830), wk = 0.0023256 k( 35) = ( -0.1892491 0.1892491 0.1892491), wk = 0.0023256 k( 36) = ( -0.1948153 0.1948153 0.1948153), wk = 0.0023256 k( 37) = ( -0.2003814 0.2003814 0.2003814), wk = 0.0023256 k( 38) = ( -0.2059476 0.2059476 0.2059476), wk = 0.0023256 k( 39) = ( -0.2115137 0.2115137 0.2115137), wk = 0.0023256 k( 40) = ( -0.2170799 0.2170799 0.2170799), wk = 0.0023256 k( 41) = ( -0.2226460 0.2226460 0.2226460), wk = 0.0023256 k( 42) = ( -0.2282122 0.2282122 0.2282122), wk = 0.0023256 k( 43) = ( -0.2337783 0.2337783 0.2337783), wk = 0.0023256 k( 44) = ( -0.2393445 0.2393445 0.2393445), wk = 0.0023256 k( 45) = ( -0.2449106 0.2449106 0.2449106), wk = 0.0023256 k( 46) = ( -0.2504768 0.2504768 0.2504768), wk = 0.0023256 k( 47) = ( -0.2560429 0.2560429 0.2560429), wk = 0.0023256 k( 48) = ( -0.2616091 0.2616091 0.2616091), wk = 0.0023256 k( 49) = ( -0.2671752 0.2671752 0.2671752), wk = 0.0023256 k( 50) = ( -0.2727414 0.2727414 0.2727414), wk = 0.0023256 k( 51) = ( -0.2783075 0.2783075 0.2783075), wk = 0.0023256 k( 52) = ( -0.2838737 0.2838737 0.2838737), wk = 0.0023256 k( 53) = ( -0.2894398 0.2894398 0.2894398), wk = 0.0023256 k( 54) = ( -0.2950060 0.2950060 0.2950060), wk = 0.0023256 k( 55) = ( -0.3005721 0.3005721 0.3005721), wk = 0.0023256 k( 56) = ( -0.3005721 0.3005721 0.3005721), wk = 0.0023256 k( 57) = ( -0.2933432 0.2933432 0.3078011), wk = 0.0023256 k( 58) = ( -0.2861142 0.2861142 0.3150301), wk = 0.0023256 k( 59) = ( -0.2788852 0.2788852 0.3222590), wk = 0.0023256 k( 60) = ( -0.2716563 0.2716563 0.3294880), wk = 0.0023256 k( 61) = ( -0.2644273 0.2644273 0.3367170), wk = 0.0023256 k( 62) = ( -0.2571984 0.2571984 0.3439459), wk = 0.0023256 k( 63) = ( -0.2499694 0.2499694 0.3511749), wk = 0.0023256 k( 64) = ( -0.2427404 0.2427404 0.3584039), wk = 0.0023256 k( 65) = ( -0.2355115 0.2355115 0.3656328), wk = 0.0023256 k( 66) = ( -0.2282825 0.2282825 0.3728618), wk = 0.0023256 k( 67) = ( -0.2210535 0.2210535 0.3800907), wk = 0.0023256 k( 68) = ( -0.2138246 0.2138246 0.3873197), wk = 0.0023256 k( 69) = ( -0.2065956 0.2065956 0.3945487), wk = 0.0023256 k( 70) = ( -0.1993667 0.1993667 0.4017776), wk = 0.0023256 k( 71) = ( -0.1921377 0.1921377 0.4090066), wk = 0.0023256 k( 72) = ( -0.1849087 0.1849087 0.4162356), wk = 0.0023256 k( 73) = ( -0.1776798 0.1776798 0.4234645), wk = 0.0023256 k( 74) = ( -0.1704508 0.1704508 0.4306935), wk = 0.0023256 k( 75) = ( -0.1632218 0.1632218 0.4379225), wk = 0.0023256 k( 76) = ( -0.1559929 0.1559929 0.4451514), wk = 0.0023256 k( 77) = ( -0.1487639 0.1487639 0.4523804), wk = 0.0023256 k( 78) = ( -0.1415349 0.1415350 0.4596093), wk = 0.0023256 k( 79) = ( -0.1415349 0.1415350 0.4596093), wk = 0.0023256 k( 80) = ( -0.1326890 0.1326890 0.4621338), wk = 0.0023256 k( 81) = ( -0.1238431 0.1238431 0.4646582), wk = 0.0023256 k( 82) = ( -0.1149972 0.1149972 0.4671826), wk = 0.0023256 k( 83) = ( -0.1061512 0.1061512 0.4697070), wk = 0.0023256 k( 84) = ( -0.0973053 0.0973053 0.4722314), wk = 0.0023256 k( 85) = ( -0.0884593 0.0884593 0.4747558), wk = 0.0023256 k( 86) = ( -0.0796134 0.0796134 0.4772803), wk = 0.0023256 k( 87) = ( -0.0707675 0.0707675 0.4798047), wk = 0.0023256 k( 88) = ( -0.0619215 0.0619215 0.4823291), wk = 0.0023256 k( 89) = ( -0.0530756 0.0530756 0.4848535), wk = 0.0023256 k( 90) = ( -0.0442297 0.0442297 0.4873779), wk = 0.0023256 k( 91) = ( -0.0353837 0.0353837 0.4899023), wk = 0.0023256 k( 92) = ( -0.0265378 0.0265378 0.4924268), wk = 0.0023256 k( 93) = ( -0.0176919 0.0176919 0.4949512), wk = 0.0023256 k( 94) = ( -0.0088459 0.0088459 0.4974756), wk = 0.0023256 k( 95) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023256 k( 96) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023256 k( 97) = ( 0.0125000 0.0125000 0.4875000), wk = 0.0023256 k( 98) = ( 0.0250000 0.0250000 0.4750000), wk = 0.0023256 k( 99) = ( 0.0375000 0.0375000 0.4625000), wk = 0.0023256 k( 100) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0023256 k( 101) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0023256 k( 102) = ( 0.0750000 0.0750000 0.4250000), wk = 0.0023256 k( 103) = ( 0.0875000 0.0875000 0.4125000), wk = 0.0023256 k( 104) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0023256 k( 105) = ( 0.1125000 0.1125000 0.3875000), wk = 0.0023256 k( 106) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0023256 k( 107) = ( 0.1375000 0.1375000 0.3625000), wk = 0.0023256 k( 108) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0023256 k( 109) = ( 0.1625000 0.1625000 0.3375000), wk = 0.0023256 k( 110) = ( 0.1750000 0.1750000 0.3250000), wk = 0.0023256 k( 111) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0023256 k( 112) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0023256 k( 113) = ( 0.2125000 0.2125000 0.2875000), wk = 0.0023256 k( 114) = ( 0.2250000 0.2250000 0.2750000), wk = 0.0023256 k( 115) = ( 0.2375000 0.2375000 0.2625000), wk = 0.0023256 k( 116) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023256 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023256 k( 118) = ( 0.2426471 0.2573529 0.2426471), wk = 0.0023256 k( 119) = ( 0.2352941 0.2647059 0.2352941), wk = 0.0023256 k( 120) = ( 0.2279412 0.2720588 0.2279412), wk = 0.0023256 k( 121) = ( 0.2205882 0.2794118 0.2205882), wk = 0.0023256 k( 122) = ( 0.2132353 0.2867647 0.2132353), wk = 0.0023256 k( 123) = ( 0.2058823 0.2941177 0.2058824), wk = 0.0023256 k( 124) = ( 0.1985294 0.3014706 0.1985294), wk = 0.0023256 k( 125) = ( 0.1911765 0.3088235 0.1911765), wk = 0.0023256 k( 126) = ( 0.1838235 0.3161765 0.1838235), wk = 0.0023256 k( 127) = ( 0.1764706 0.3235294 0.1764706), wk = 0.0023256 k( 128) = ( 0.1691177 0.3308823 0.1691177), wk = 0.0023256 k( 129) = ( 0.1617647 0.3382353 0.1617647), wk = 0.0023256 k( 130) = ( 0.1544118 0.3455882 0.1544118), wk = 0.0023256 k( 131) = ( 0.1470588 0.3529412 0.1470588), wk = 0.0023256 k( 132) = ( 0.1397059 0.3602941 0.1397059), wk = 0.0023256 k( 133) = ( 0.1323529 0.3676471 0.1323529), wk = 0.0023256 k( 134) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0023256 k( 135) = ( 0.1176471 0.3823529 0.1176471), wk = 0.0023256 k( 136) = ( 0.1102941 0.3897059 0.1102941), wk = 0.0023256 k( 137) = ( 0.1029412 0.3970588 0.1029412), wk = 0.0023256 k( 138) = ( 0.0955882 0.4044118 0.0955882), wk = 0.0023256 k( 139) = ( 0.0882353 0.4117647 0.0882353), wk = 0.0023256 k( 140) = ( 0.0808824 0.4191177 0.0808824), wk = 0.0023256 k( 141) = ( 0.0735294 0.4264706 0.0735294), wk = 0.0023256 k( 142) = ( 0.0661765 0.4338235 0.0661765), wk = 0.0023256 k( 143) = ( 0.0588235 0.4411765 0.0588235), wk = 0.0023256 k( 144) = ( 0.0514706 0.4485294 0.0514706), wk = 0.0023256 k( 145) = ( 0.0441177 0.4558823 0.0441177), wk = 0.0023256 k( 146) = ( 0.0367647 0.4632353 0.0367647), wk = 0.0023256 k( 147) = ( 0.0294118 0.4705882 0.0294118), wk = 0.0023256 k( 148) = ( 0.0220588 0.4779412 0.0220588), wk = 0.0023256 k( 149) = ( 0.0147059 0.4852941 0.0147059), wk = 0.0023256 k( 150) = ( 0.0073529 0.4926471 0.0073529), wk = 0.0023256 k( 151) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0023256 k( 152) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0023256 k( 153) = ( 0.0136624 0.5090649 -0.0136624), wk = 0.0023256 k( 154) = ( 0.0273247 0.5181298 -0.0273247), wk = 0.0023256 k( 155) = ( 0.0409871 0.5271947 -0.0409871), wk = 0.0023256 k( 156) = ( 0.0546495 0.5362596 -0.0546495), wk = 0.0023256 k( 157) = ( 0.0683118 0.5453245 -0.0683119), wk = 0.0023256 k( 158) = ( 0.0819742 0.5543894 -0.0819742), wk = 0.0023256 k( 159) = ( 0.0956366 0.5634543 -0.0956366), wk = 0.0023256 k( 160) = ( 0.1092990 0.5725192 -0.1092990), wk = 0.0023256 k( 161) = ( 0.1229613 0.5815841 -0.1229613), wk = 0.0023256 k( 162) = ( 0.1366237 0.5906490 -0.1366237), wk = 0.0023256 k( 163) = ( 0.1502861 0.5997139 -0.1502861), wk = 0.0023256 k( 164) = ( 0.1639484 0.6087788 -0.1639484), wk = 0.0023256 k( 165) = ( 0.1776108 0.6178437 -0.1776108), wk = 0.0023256 k( 166) = ( 0.1912732 0.6269086 -0.1912732), wk = 0.0023256 k( 167) = ( 0.2049355 0.6359735 -0.2049355), wk = 0.0023256 k( 168) = ( 0.2185979 0.6450384 -0.2185979), wk = 0.0023256 k( 169) = ( 0.2322603 0.6541033 -0.2322603), wk = 0.0023256 k( 170) = ( 0.2459227 0.6631683 -0.2459227), wk = 0.0023256 k( 171) = ( 0.2595850 0.6722331 -0.2595850), wk = 0.0023256 k( 172) = ( 0.2732474 0.6812980 -0.2732474), wk = 0.0023256 k( 173) = ( 0.2869098 0.6903629 -0.2869098), wk = 0.0023256 k( 174) = ( 0.3005721 0.6994279 -0.3005721), wk = 0.0023256 k( 175) = ( 0.3005721 0.6994279 -0.3005721), wk = 0.0023256 k( 176) = ( 0.3061118 0.6938882 -0.3061118), wk = 0.0023256 k( 177) = ( 0.3116515 0.6883485 -0.3116515), wk = 0.0023256 k( 178) = ( 0.3171911 0.6828089 -0.3171911), wk = 0.0023256 k( 179) = ( 0.3227308 0.6772692 -0.3227308), wk = 0.0023256 k( 180) = ( 0.3282705 0.6717295 -0.3282705), wk = 0.0023256 k( 181) = ( 0.3338101 0.6661899 -0.3338101), wk = 0.0023256 k( 182) = ( 0.3393498 0.6606502 -0.3393498), wk = 0.0023256 k( 183) = ( 0.3448894 0.6551106 -0.3448894), wk = 0.0023256 k( 184) = ( 0.3504291 0.6495709 -0.3504291), wk = 0.0023256 k( 185) = ( 0.3559688 0.6440312 -0.3559688), wk = 0.0023256 k( 186) = ( 0.3615084 0.6384916 -0.3615084), wk = 0.0023256 k( 187) = ( 0.3670481 0.6329519 -0.3670481), wk = 0.0023256 k( 188) = ( 0.3725878 0.6274122 -0.3725878), wk = 0.0023256 k( 189) = ( 0.3781274 0.6218726 -0.3781274), wk = 0.0023256 k( 190) = ( 0.3836671 0.6163329 -0.3836671), wk = 0.0023256 k( 191) = ( 0.3892067 0.6107932 -0.3892067), wk = 0.0023256 k( 192) = ( 0.3947464 0.6052536 -0.3947464), wk = 0.0023256 k( 193) = ( 0.4002861 0.5997139 -0.4002861), wk = 0.0023256 k( 194) = ( 0.4058257 0.5941743 -0.4058257), wk = 0.0023256 k( 195) = ( 0.4113654 0.5886346 -0.4113654), wk = 0.0023256 k( 196) = ( 0.4169051 0.5830949 -0.4169051), wk = 0.0023256 k( 197) = ( 0.4224447 0.5775553 -0.4224447), wk = 0.0023256 k( 198) = ( 0.4279844 0.5720156 -0.4279844), wk = 0.0023256 k( 199) = ( 0.4335240 0.5664759 -0.4335240), wk = 0.0023256 k( 200) = ( 0.4390637 0.5609363 -0.4390637), wk = 0.0023256 k( 201) = ( 0.4446034 0.5553966 -0.4446034), wk = 0.0023256 k( 202) = ( 0.4501430 0.5498570 -0.4501430), wk = 0.0023256 k( 203) = ( 0.4556827 0.5443173 -0.4556827), wk = 0.0023256 k( 204) = ( 0.4612224 0.5387776 -0.4612224), wk = 0.0023256 k( 205) = ( 0.4667620 0.5332380 -0.4667620), wk = 0.0023256 k( 206) = ( 0.4723017 0.5276983 -0.4723017), wk = 0.0023256 k( 207) = ( 0.4778413 0.5221586 -0.4778413), wk = 0.0023256 k( 208) = ( 0.4833810 0.5166190 -0.4833810), wk = 0.0023256 k( 209) = ( 0.4889207 0.5110793 -0.4889207), wk = 0.0023256 k( 210) = ( 0.4944603 0.5055397 -0.4944603), wk = 0.0023256 k( 211) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0023256 k( 212) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0023256 k( 213) = ( 0.4875000 0.4875000 -0.4875000), wk = 0.0023256 k( 214) = ( 0.4750000 0.4750000 -0.4750000), wk = 0.0023256 k( 215) = ( 0.4625000 0.4625000 -0.4625000), wk = 0.0023256 k( 216) = ( 0.4500000 0.4500000 -0.4500000), wk = 0.0023256 k( 217) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0023256 k( 218) = ( 0.4250000 0.4250000 -0.4250000), wk = 0.0023256 k( 219) = ( 0.4125000 0.4125000 -0.4125000), wk = 0.0023256 k( 220) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0023256 k( 221) = ( 0.3875000 0.3875000 -0.3875000), wk = 0.0023256 k( 222) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0023256 k( 223) = ( 0.3625000 0.3625000 -0.3625000), wk = 0.0023256 k( 224) = ( 0.3500000 0.3500000 -0.3500000), wk = 0.0023256 k( 225) = ( 0.3375000 0.3375000 -0.3375000), wk = 0.0023256 k( 226) = ( 0.3250000 0.3250000 -0.3250000), wk = 0.0023256 k( 227) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0023256 k( 228) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0023256 k( 229) = ( 0.2875000 0.2875000 -0.2875000), wk = 0.0023256 k( 230) = ( 0.2750000 0.2750000 -0.2750000), wk = 0.0023256 k( 231) = ( 0.2625000 0.2625000 -0.2625000), wk = 0.0023256 k( 232) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0023256 k( 233) = ( 0.2375000 0.2375000 -0.2375000), wk = 0.0023256 k( 234) = ( 0.2250000 0.2250000 -0.2250000), wk = 0.0023256 k( 235) = ( 0.2125000 0.2125000 -0.2125000), wk = 0.0023256 k( 236) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0023256 k( 237) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0023256 k( 238) = ( 0.1750000 0.1750000 -0.1750000), wk = 0.0023256 k( 239) = ( 0.1625000 0.1625000 -0.1625000), wk = 0.0023256 k( 240) = ( 0.1500000 0.1500000 -0.1500000), wk = 0.0023256 k( 241) = ( 0.1375000 0.1375000 -0.1375000), wk = 0.0023256 k( 242) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0023256 k( 243) = ( 0.1125000 0.1125000 -0.1125000), wk = 0.0023256 k( 244) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0023256 k( 245) = ( 0.0875000 0.0875000 -0.0875000), wk = 0.0023256 k( 246) = ( 0.0750000 0.0750000 -0.0750000), wk = 0.0023256 k( 247) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0023256 k( 248) = ( 0.0500000 0.0500000 -0.0500000), wk = 0.0023256 k( 249) = ( 0.0375000 0.0375000 -0.0375000), wk = 0.0023256 k( 250) = ( 0.0250000 0.0250000 -0.0250000), wk = 0.0023256 k( 251) = ( 0.0125000 0.0125000 -0.0125000), wk = 0.0023256 k( 252) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023256 k( 253) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023256 k( 254) = ( 0.0074122 -0.0074122 0.0074122), wk = 0.0023256 k( 255) = ( 0.0148245 -0.0148245 0.0148245), wk = 0.0023256 k( 256) = ( 0.0222367 -0.0222367 0.0222367), wk = 0.0023256 k( 257) = ( 0.0296489 -0.0296489 0.0296489), wk = 0.0023256 k( 258) = ( 0.0370612 -0.0370612 0.0370612), wk = 0.0023256 k( 259) = ( 0.0444734 -0.0444734 0.0444734), wk = 0.0023256 k( 260) = ( 0.0518856 -0.0518856 0.0518856), wk = 0.0023256 k( 261) = ( 0.0592979 -0.0592979 0.0592979), wk = 0.0023256 k( 262) = ( 0.0667101 -0.0667101 0.0667101), wk = 0.0023256 k( 263) = ( 0.0741224 -0.0741224 0.0741224), wk = 0.0023256 k( 264) = ( 0.0815346 -0.0815346 0.0815346), wk = 0.0023256 k( 265) = ( 0.0889468 -0.0889468 0.0889468), wk = 0.0023256 k( 266) = ( 0.0963591 -0.0963591 0.0963591), wk = 0.0023256 k( 267) = ( 0.1037713 -0.1037713 0.1037713), wk = 0.0023256 k( 268) = ( 0.1111835 -0.1111835 0.1111835), wk = 0.0023256 k( 269) = ( 0.1185958 -0.1185958 0.1185958), wk = 0.0023256 k( 270) = ( 0.1260080 -0.1260080 0.1260080), wk = 0.0023256 k( 271) = ( 0.1334202 -0.1334202 0.1334202), wk = 0.0023256 k( 272) = ( 0.1408325 -0.1408325 0.1408325), wk = 0.0023256 k( 273) = ( 0.1482447 -0.1482447 0.1482447), wk = 0.0023256 k( 274) = ( 0.1556569 -0.1556569 0.1556569), wk = 0.0023256 k( 275) = ( 0.1630692 -0.1630692 0.1630692), wk = 0.0023256 k( 276) = ( 0.1704814 -0.1704814 0.1704814), wk = 0.0023256 k( 277) = ( 0.1778936 -0.1778936 0.1778936), wk = 0.0023256 k( 278) = ( 0.1853059 -0.1853059 0.1853059), wk = 0.0023256 k( 279) = ( 0.1927181 -0.1927181 0.1927181), wk = 0.0023256 k( 280) = ( 0.2001303 -0.2001303 0.2001303), wk = 0.0023256 k( 281) = ( 0.2075426 -0.2075426 0.2075426), wk = 0.0023256 k( 282) = ( 0.2149548 -0.2149548 0.2149548), wk = 0.0023256 k( 283) = ( 0.2223671 -0.2223670 0.2223671), wk = 0.0023256 k( 284) = ( 0.2297793 -0.2297793 0.2297793), wk = 0.0023256 k( 285) = ( 0.2371915 -0.2371915 0.2371915), wk = 0.0023256 k( 286) = ( 0.2446038 -0.2446037 0.2446038), wk = 0.0023256 k( 287) = ( 0.2520160 -0.2520160 0.2520160), wk = 0.0023256 k( 288) = ( 0.2594282 -0.2594282 0.2594282), wk = 0.0023256 k( 289) = ( 0.2668405 -0.2668405 0.2668405), wk = 0.0023256 k( 290) = ( 0.2742527 -0.2742527 0.2742527), wk = 0.0023256 k( 291) = ( 0.2816649 -0.2816649 0.2816649), wk = 0.0023256 k( 292) = ( 0.2890772 -0.2890772 0.2890772), wk = 0.0023256 k( 293) = ( 0.2964894 -0.2964894 0.2964894), wk = 0.0023256 k( 294) = ( 0.3039016 -0.3039016 0.3039016), wk = 0.0023256 k( 295) = ( 0.3113139 -0.3113139 0.3113139), wk = 0.0023256 k( 296) = ( 0.3187261 -0.3187261 0.3187261), wk = 0.0023256 k( 297) = ( 0.3261383 -0.3261383 0.3261383), wk = 0.0023256 k( 298) = ( 0.3335506 -0.3335506 0.3335506), wk = 0.0023256 k( 299) = ( 0.3409628 -0.3409628 0.3409628), wk = 0.0023256 k( 300) = ( 0.3409628 -0.3409628 0.3409628), wk = 0.0023256 k( 301) = ( 0.3475894 -0.3267560 0.3267560), wk = 0.0023256 k( 302) = ( 0.3542159 -0.3125492 0.3125492), wk = 0.0023256 k( 303) = ( 0.3608424 -0.2983424 0.2983424), wk = 0.0023256 k( 304) = ( 0.3674690 -0.2841357 0.2841357), wk = 0.0023256 k( 305) = ( 0.3740955 -0.2699289 0.2699289), wk = 0.0023256 k( 306) = ( 0.3807221 -0.2557221 0.2557221), wk = 0.0023256 k( 307) = ( 0.3873487 -0.2415153 0.2415153), wk = 0.0023256 k( 308) = ( 0.3939752 -0.2273085 0.2273085), wk = 0.0023256 k( 309) = ( 0.4006017 -0.2131018 0.2131018), wk = 0.0023256 k( 310) = ( 0.4072283 -0.1988950 0.1988950), wk = 0.0023256 k( 311) = ( 0.4138548 -0.1846882 0.1846882), wk = 0.0023256 k( 312) = ( 0.4204814 -0.1704814 0.1704814), wk = 0.0023256 k( 313) = ( 0.4271080 -0.1562746 0.1562746), wk = 0.0023256 k( 314) = ( 0.4337345 -0.1420678 0.1420678), wk = 0.0023256 k( 315) = ( 0.4403610 -0.1278611 0.1278611), wk = 0.0023256 k( 316) = ( 0.4469876 -0.1136543 0.1136543), wk = 0.0023256 k( 317) = ( 0.4536141 -0.0994475 0.0994475), wk = 0.0023256 k( 318) = ( 0.4602407 -0.0852407 0.0852407), wk = 0.0023256 k( 319) = ( 0.4668673 -0.0710339 0.0710339), wk = 0.0023256 k( 320) = ( 0.4734938 -0.0568271 0.0568271), wk = 0.0023256 k( 321) = ( 0.4801203 -0.0426204 0.0426204), wk = 0.0023256 k( 322) = ( 0.4867469 -0.0284136 0.0284136), wk = 0.0023256 k( 323) = ( 0.4933734 -0.0142068 0.0142068), wk = 0.0023256 k( 324) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0023256 k( 325) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0023256 k( 326) = ( 0.4944444 0.0055556 0.0055556), wk = 0.0023256 k( 327) = ( 0.4888889 0.0111111 0.0111111), wk = 0.0023256 k( 328) = ( 0.4833333 0.0166667 0.0166667), wk = 0.0023256 k( 329) = ( 0.4777778 0.0222222 0.0222222), wk = 0.0023256 k( 330) = ( 0.4722222 0.0277778 0.0277778), wk = 0.0023256 k( 331) = ( 0.4666667 0.0333333 0.0333333), wk = 0.0023256 k( 332) = ( 0.4611111 0.0388889 0.0388889), wk = 0.0023256 k( 333) = ( 0.4555556 0.0444444 0.0444444), wk = 0.0023256 k( 334) = ( 0.4500000 0.0500000 0.0500000), wk = 0.0023256 k( 335) = ( 0.4444444 0.0555556 0.0555556), wk = 0.0023256 k( 336) = ( 0.4388889 0.0611111 0.0611111), wk = 0.0023256 k( 337) = ( 0.4333333 0.0666667 0.0666667), wk = 0.0023256 k( 338) = ( 0.4277778 0.0722222 0.0722222), wk = 0.0023256 k( 339) = ( 0.4222222 0.0777778 0.0777778), wk = 0.0023256 k( 340) = ( 0.4166667 0.0833333 0.0833333), wk = 0.0023256 k( 341) = ( 0.4111111 0.0888889 0.0888889), wk = 0.0023256 k( 342) = ( 0.4055556 0.0944444 0.0944444), wk = 0.0023256 k( 343) = ( 0.4000000 0.1000000 0.1000000), wk = 0.0023256 k( 344) = ( 0.3944444 0.1055556 0.1055556), wk = 0.0023256 k( 345) = ( 0.3888889 0.1111111 0.1111111), wk = 0.0023256 k( 346) = ( 0.3833333 0.1166667 0.1166667), wk = 0.0023256 k( 347) = ( 0.3777778 0.1222222 0.1222222), wk = 0.0023256 k( 348) = ( 0.3722222 0.1277778 0.1277778), wk = 0.0023256 k( 349) = ( 0.3666667 0.1333333 0.1333333), wk = 0.0023256 k( 350) = ( 0.3611111 0.1388889 0.1388889), wk = 0.0023256 k( 351) = ( 0.3555556 0.1444444 0.1444444), wk = 0.0023256 k( 352) = ( 0.3500000 0.1500000 0.1500000), wk = 0.0023256 k( 353) = ( 0.3444444 0.1555556 0.1555556), wk = 0.0023256 k( 354) = ( 0.3388889 0.1611111 0.1611111), wk = 0.0023256 k( 355) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0023256 k( 356) = ( 0.3277778 0.1722222 0.1722222), wk = 0.0023256 k( 357) = ( 0.3222222 0.1777778 0.1777778), wk = 0.0023256 k( 358) = ( 0.3166667 0.1833333 0.1833333), wk = 0.0023256 k( 359) = ( 0.3111111 0.1888889 0.1888889), wk = 0.0023256 k( 360) = ( 0.3055556 0.1944444 0.1944444), wk = 0.0023256 k( 361) = ( 0.3000000 0.2000000 0.2000000), wk = 0.0023256 k( 362) = ( 0.2944444 0.2055556 0.2055556), wk = 0.0023256 k( 363) = ( 0.2888889 0.2111111 0.2111111), wk = 0.0023256 k( 364) = ( 0.2833333 0.2166667 0.2166667), wk = 0.0023256 k( 365) = ( 0.2777778 0.2222222 0.2222222), wk = 0.0023256 k( 366) = ( 0.2722222 0.2277778 0.2277778), wk = 0.0023256 k( 367) = ( 0.2666667 0.2333333 0.2333333), wk = 0.0023256 k( 368) = ( 0.2611111 0.2388889 0.2388889), wk = 0.0023256 k( 369) = ( 0.2555556 0.2444444 0.2444444), wk = 0.0023256 k( 370) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023256 k( 371) = ( 0.1415349 -0.1415350 0.5403907), wk = 0.0023256 k( 372) = ( 0.1470746 -0.1470746 0.5348510), wk = 0.0023256 k( 373) = ( 0.1526143 -0.1526143 0.5293113), wk = 0.0023256 k( 374) = ( 0.1581539 -0.1581539 0.5237717), wk = 0.0023256 k( 375) = ( 0.1636936 -0.1636936 0.5182320), wk = 0.0023256 k( 376) = ( 0.1692333 -0.1692333 0.5126924), wk = 0.0023256 k( 377) = ( 0.1747729 -0.1747729 0.5071527), wk = 0.0023256 k( 378) = ( 0.1803126 -0.1803126 0.5016130), wk = 0.0023256 k( 379) = ( 0.1858522 -0.1858523 0.4960734), wk = 0.0023256 k( 380) = ( 0.1913919 -0.1913919 0.4905337), wk = 0.0023256 k( 381) = ( 0.1969316 -0.1969316 0.4849940), wk = 0.0023256 k( 382) = ( 0.2024712 -0.2024712 0.4794544), wk = 0.0023256 k( 383) = ( 0.2080109 -0.2080109 0.4739147), wk = 0.0023256 k( 384) = ( 0.2135506 -0.2135506 0.4683751), wk = 0.0023256 k( 385) = ( 0.2190902 -0.2190902 0.4628354), wk = 0.0023256 k( 386) = ( 0.2246299 -0.2246299 0.4572957), wk = 0.0023256 k( 387) = ( 0.2301696 -0.2301695 0.4517561), wk = 0.0023256 k( 388) = ( 0.2357092 -0.2357092 0.4462164), wk = 0.0023256 k( 389) = ( 0.2412489 -0.2412489 0.4406767), wk = 0.0023256 k( 390) = ( 0.2467885 -0.2467885 0.4351371), wk = 0.0023256 k( 391) = ( 0.2523282 -0.2523282 0.4295974), wk = 0.0023256 k( 392) = ( 0.2578679 -0.2578679 0.4240577), wk = 0.0023256 k( 393) = ( 0.2634075 -0.2634075 0.4185181), wk = 0.0023256 k( 394) = ( 0.2689472 -0.2689472 0.4129784), wk = 0.0023256 k( 395) = ( 0.2744869 -0.2744869 0.4074388), wk = 0.0023256 k( 396) = ( 0.2800265 -0.2800265 0.4018991), wk = 0.0023256 k( 397) = ( 0.2855662 -0.2855662 0.3963594), wk = 0.0023256 k( 398) = ( 0.2911058 -0.2911058 0.3908198), wk = 0.0023256 k( 399) = ( 0.2966455 -0.2966455 0.3852801), wk = 0.0023256 k( 400) = ( 0.3021852 -0.3021852 0.3797404), wk = 0.0023256 k( 401) = ( 0.3077248 -0.3077248 0.3742008), wk = 0.0023256 k( 402) = ( 0.3132645 -0.3132645 0.3686611), wk = 0.0023256 k( 403) = ( 0.3188042 -0.3188042 0.3631215), wk = 0.0023256 k( 404) = ( 0.3243438 -0.3243438 0.3575818), wk = 0.0023256 k( 405) = ( 0.3298835 -0.3298835 0.3520421), wk = 0.0023256 k( 406) = ( 0.3354231 -0.3354231 0.3465025), wk = 0.0023256 k( 407) = ( 0.3409628 -0.3409628 0.3409628), wk = 0.0023256 k( 408) = ( 0.6590372 0.3409628 -0.3409628), wk = 0.0023256 k( 409) = ( 0.6518082 0.3481918 -0.3481918), wk = 0.0023256 k( 410) = ( 0.6445793 0.3554207 -0.3554207), wk = 0.0023256 k( 411) = ( 0.6373503 0.3626497 -0.3626497), wk = 0.0023256 k( 412) = ( 0.6301213 0.3698787 -0.3698787), wk = 0.0023256 k( 413) = ( 0.6228924 0.3771076 -0.3771076), wk = 0.0023256 k( 414) = ( 0.6156634 0.3843366 -0.3843366), wk = 0.0023256 k( 415) = ( 0.6084344 0.3915655 -0.3915655), wk = 0.0023256 k( 416) = ( 0.6012055 0.3987945 -0.3987945), wk = 0.0023256 k( 417) = ( 0.5939765 0.4060235 -0.4060235), wk = 0.0023256 k( 418) = ( 0.5867476 0.4132524 -0.4132524), wk = 0.0023256 k( 419) = ( 0.5795186 0.4204814 -0.4204814), wk = 0.0023256 k( 420) = ( 0.5722896 0.4277104 -0.4277104), wk = 0.0023256 k( 421) = ( 0.5650607 0.4349393 -0.4349393), wk = 0.0023256 k( 422) = ( 0.5578317 0.4421683 -0.4421683), wk = 0.0023256 k( 423) = ( 0.5506027 0.4493973 -0.4493973), wk = 0.0023256 k( 424) = ( 0.5433738 0.4566262 -0.4566262), wk = 0.0023256 k( 425) = ( 0.5361448 0.4638552 -0.4638552), wk = 0.0023256 k( 426) = ( 0.5289158 0.4710841 -0.4710841), wk = 0.0023256 k( 427) = ( 0.5216869 0.4783131 -0.4783131), wk = 0.0023256 k( 428) = ( 0.5144579 0.4855421 -0.4855421), wk = 0.0023256 k( 429) = ( 0.5072290 0.4927710 -0.4927710), wk = 0.0023256 k( 430) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0023256 Dense grid: 43425 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 17623 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 132, 18) NL pseudopotentials 0.03 Mb ( 66, 28) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1208) G-vector shells 0.01 Mb ( 1086) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 132, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./N2.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.6 secs Computing kpt #: 5 total cpu time spent up to now is 1.7 secs Computing kpt #: 6 total cpu time spent up to now is 1.7 secs Computing kpt #: 7 total cpu time spent up to now is 1.8 secs Computing kpt #: 8 total cpu time spent up to now is 1.8 secs Computing kpt #: 9 total cpu time spent up to now is 1.9 secs Computing kpt #: 10 total cpu time spent up to now is 2.0 secs Computing kpt #: 11 total cpu time spent up to now is 2.0 secs Computing kpt #: 12 total cpu time spent up to now is 2.1 secs Computing kpt #: 13 total cpu time spent up to now is 2.2 secs Computing kpt #: 14 total cpu time spent up to now is 2.2 secs Computing kpt #: 15 total cpu time spent up to now is 2.3 secs Computing kpt #: 16 total cpu time spent up to now is 2.3 secs Computing kpt #: 17 total cpu time spent up to now is 2.4 secs Computing kpt #: 18 total cpu time spent up to now is 2.5 secs Computing kpt #: 19 total cpu time spent up to now is 2.5 secs Computing kpt #: 20 total cpu time spent up to now is 2.6 secs Computing kpt #: 21 total cpu time spent up to now is 2.7 secs Computing kpt #: 22 total cpu time spent up to now is 2.7 secs Computing kpt #: 23 total cpu time spent up to now is 2.8 secs Computing kpt #: 24 total cpu time spent up to now is 2.9 secs Computing kpt #: 25 total cpu time spent up to now is 2.9 secs Computing kpt #: 26 total cpu time spent up to now is 3.0 secs Computing kpt #: 27 total cpu time spent up to now is 3.0 secs Computing kpt #: 28 total cpu time spent up to now is 3.1 secs Computing kpt #: 29 total cpu time spent up to now is 3.2 secs Computing kpt #: 30 total cpu time spent up to now is 3.2 secs Computing kpt #: 31 total cpu time spent up to now is 3.3 secs Computing kpt #: 32 total cpu time spent up to now is 3.4 secs Computing kpt #: 33 total cpu time spent up to now is 3.4 secs Computing kpt #: 34 total cpu time spent up to now is 3.5 secs Computing kpt #: 35 total cpu time spent up to now is 3.6 secs Computing kpt #: 36 total cpu time spent up to now is 3.6 secs Computing kpt #: 37 total cpu time spent up to now is 3.7 secs Computing kpt #: 38 total cpu time spent up to now is 3.8 secs Computing kpt #: 39 total cpu time spent up to now is 3.8 secs Computing kpt #: 40 total cpu time spent up to now is 3.9 secs Computing kpt #: 41 total cpu time spent up to now is 4.0 secs Computing kpt #: 42 total cpu time spent up to now is 4.0 secs Computing kpt #: 43 total cpu time spent up to now is 4.1 secs Computing kpt #: 44 total cpu time spent up to now is 4.2 secs Computing kpt #: 45 total cpu time spent up to now is 4.3 secs Computing kpt #: 46 total cpu time spent up to now is 4.4 secs Computing kpt #: 47 total cpu time spent up to now is 4.4 secs Computing kpt #: 48 total cpu time spent up to now is 4.5 secs Computing kpt #: 49 total cpu time spent up to now is 4.6 secs Computing kpt #: 50 total cpu time spent up to now is 4.7 secs Computing kpt #: 51 total cpu time spent up to now is 4.8 secs Computing kpt #: 52 total cpu time spent up to now is 4.9 secs Computing kpt #: 53 total cpu time spent up to now is 5.0 secs Computing kpt #: 54 total cpu time spent up to now is 5.1 secs Computing kpt #: 55 total cpu time spent up to now is 5.2 secs Computing kpt #: 56 total cpu time spent up to now is 5.3 secs Computing kpt #: 57 total cpu time spent up to now is 5.3 secs Computing kpt #: 58 total cpu time spent up to now is 5.4 secs Computing kpt #: 59 total cpu time spent up to now is 5.5 secs Computing kpt #: 60 total cpu time spent up to now is 5.6 secs Computing kpt #: 61 total cpu time spent up to now is 5.7 secs Computing kpt #: 62 total cpu time spent up to now is 5.8 secs Computing kpt #: 63 total cpu time spent up to now is 5.8 secs Computing kpt #: 64 total cpu time spent up to now is 5.9 secs Computing kpt #: 65 total cpu time spent up to now is 6.0 secs Computing kpt #: 66 total cpu time spent up to now is 6.1 secs Computing kpt #: 67 total cpu time spent up to now is 6.2 secs Computing kpt #: 68 total cpu time spent up to now is 6.3 secs Computing kpt #: 69 total cpu time spent up to now is 6.4 secs Computing kpt #: 70 total cpu time spent up to now is 6.4 secs Computing kpt #: 71 total cpu time spent up to now is 6.5 secs Computing kpt #: 72 total cpu time spent up to now is 6.6 secs Computing kpt #: 73 total cpu time spent up to now is 6.7 secs Computing kpt #: 74 total cpu time spent up to now is 6.8 secs Computing kpt #: 75 total cpu time spent up to now is 6.9 secs Computing kpt #: 76 total cpu time spent up to now is 7.0 secs Computing kpt #: 77 total cpu time spent up to now is 7.1 secs Computing kpt #: 78 total cpu time spent up to now is 7.2 secs Computing kpt #: 79 total cpu time spent up to now is 7.3 secs Computing kpt #: 80 total cpu time spent up to now is 7.4 secs Computing kpt #: 81 total cpu time spent up to now is 7.5 secs Computing kpt #: 82 total cpu time spent up to now is 7.6 secs Computing kpt #: 83 total cpu time spent up to now is 7.7 secs Computing kpt #: 84 total cpu time spent up to now is 7.8 secs Computing kpt #: 85 total cpu time spent up to now is 7.9 secs Computing kpt #: 86 total cpu time spent up to now is 8.0 secs Computing kpt #: 87 total cpu time spent up to now is 8.1 secs Computing kpt #: 88 total cpu time spent up to now is 8.2 secs Computing kpt #: 89 total cpu time spent up to now is 8.3 secs Computing kpt #: 90 total cpu time spent up to now is 8.4 secs Computing kpt #: 91 total cpu time spent up to now is 8.6 secs Computing kpt #: 92 total cpu time spent up to now is 8.7 secs Computing kpt #: 93 total cpu time spent up to now is 8.8 secs Computing kpt #: 94 total cpu time spent up to now is 8.9 secs Computing kpt #: 95 total cpu time spent up to now is 9.0 secs Computing kpt #: 96 total cpu time spent up to now is 9.2 secs Computing kpt #: 97 total cpu time spent up to now is 9.3 secs Computing kpt #: 98 total cpu time spent up to now is 9.4 secs Computing kpt #: 99 total cpu time spent up to now is 9.5 secs Computing kpt #: 100 total cpu time spent up to now is 9.7 secs Computing kpt #: 101 total cpu time spent up to now is 9.8 secs Computing kpt #: 102 total cpu time spent up to now is 9.9 secs Computing kpt #: 103 total cpu time spent up to now is 10.0 secs Computing kpt #: 104 total cpu time spent up to now is 10.2 secs Computing kpt #: 105 total cpu time spent up to now is 10.3 secs Computing kpt #: 106 total cpu time spent up to now is 10.4 secs Computing kpt #: 107 total cpu time spent up to now is 10.5 secs Computing kpt #: 108 total cpu time spent up to now is 10.6 secs Computing kpt #: 109 total cpu time spent up to now is 10.8 secs Computing kpt #: 110 total cpu time spent up to now is 10.9 secs Computing kpt #: 111 total cpu time spent up to now is 11.0 secs Computing kpt #: 112 total cpu time spent up to now is 11.1 secs Computing kpt #: 113 total cpu time spent up to now is 11.2 secs Computing kpt #: 114 total cpu time spent up to now is 11.4 secs Computing kpt #: 115 total cpu time spent up to now is 11.5 secs Computing kpt #: 116 total cpu time spent up to now is 11.6 secs Computing kpt #: 117 total cpu time spent up to now is 11.6 secs Computing kpt #: 118 total cpu time spent up to now is 11.7 secs Computing kpt #: 119 total cpu time spent up to now is 11.9 secs Computing kpt #: 120 total cpu time spent up to now is 12.0 secs Computing kpt #: 121 total cpu time spent up to now is 12.1 secs Computing kpt #: 122 total cpu time spent up to now is 12.2 secs Computing kpt #: 123 total cpu time spent up to now is 12.3 secs Computing kpt #: 124 total cpu time spent up to now is 12.4 secs Computing kpt #: 125 total cpu time spent up to now is 12.6 secs Computing kpt #: 126 total cpu time spent up to now is 12.7 secs Computing kpt #: 127 total cpu time spent up to now is 12.8 secs Computing kpt #: 128 total cpu time spent up to now is 12.9 secs Computing kpt #: 129 total cpu time spent up to now is 13.0 secs Computing kpt #: 130 total cpu time spent up to now is 13.1 secs Computing kpt #: 131 total cpu time spent up to now is 13.2 secs Computing kpt #: 132 total cpu time spent up to now is 13.2 secs Computing kpt #: 133 total cpu time spent up to now is 13.3 secs Computing kpt #: 134 total cpu time spent up to now is 13.4 secs Computing kpt #: 135 total cpu time spent up to now is 13.5 secs Computing kpt #: 136 total cpu time spent up to now is 13.6 secs Computing kpt #: 137 total cpu time spent up to now is 13.7 secs Computing kpt #: 138 total cpu time spent up to now is 13.8 secs Computing kpt #: 139 total cpu time spent up to now is 13.9 secs Computing kpt #: 140 total cpu time spent up to now is 14.0 secs Computing kpt #: 141 total cpu time spent up to now is 14.1 secs Computing kpt #: 142 total cpu time spent up to now is 14.1 secs Computing kpt #: 143 total cpu time spent up to now is 14.2 secs Computing kpt #: 144 total cpu time spent up to now is 14.3 secs Computing kpt #: 145 total cpu time spent up to now is 14.4 secs Computing kpt #: 146 total cpu time spent up to now is 14.5 secs Computing kpt #: 147 total cpu time spent up to now is 14.6 secs Computing kpt #: 148 total cpu time spent up to now is 14.6 secs Computing kpt #: 149 total cpu time spent up to now is 14.7 secs Computing kpt #: 150 total cpu time spent up to now is 14.8 secs Computing kpt #: 151 total cpu time spent up to now is 14.9 secs Computing kpt #: 152 total cpu time spent up to now is 15.0 secs Computing kpt #: 153 total cpu time spent up to now is 15.1 secs Computing kpt #: 154 total cpu time spent up to now is 15.1 secs Computing kpt #: 155 total cpu time spent up to now is 15.2 secs Computing kpt #: 156 total cpu time spent up to now is 15.3 secs Computing kpt #: 157 total cpu time spent up to now is 15.4 secs Computing kpt #: 158 total cpu time spent up to now is 15.5 secs Computing kpt #: 159 total cpu time spent up to now is 15.6 secs Computing kpt #: 160 total cpu time spent up to now is 15.6 secs Computing kpt #: 161 total cpu time spent up to now is 15.7 secs Computing kpt #: 162 total cpu time spent up to now is 15.8 secs Computing kpt #: 163 total cpu time spent up to now is 15.9 secs Computing kpt #: 164 total cpu time spent up to now is 16.0 secs Computing kpt #: 165 total cpu time spent up to now is 16.1 secs Computing kpt #: 166 total cpu time spent up to now is 16.2 secs Computing kpt #: 167 total cpu time spent up to now is 16.3 secs Computing kpt #: 168 total cpu time spent up to now is 16.4 secs Computing kpt #: 169 total cpu time spent up to now is 16.4 secs Computing kpt #: 170 total cpu time spent up to now is 16.5 secs Computing kpt #: 171 total cpu time spent up to now is 16.6 secs Computing kpt #: 172 total cpu time spent up to now is 16.7 secs Computing kpt #: 173 total cpu time spent up to now is 16.8 secs Computing kpt #: 174 total cpu time spent up to now is 16.8 secs Computing kpt #: 175 total cpu time spent up to now is 16.9 secs Computing kpt #: 176 total cpu time spent up to now is 17.0 secs Computing kpt #: 177 total cpu time spent up to now is 17.1 secs Computing kpt #: 178 total cpu time spent up to now is 17.1 secs Computing kpt #: 179 total cpu time spent up to now is 17.2 secs Computing kpt #: 180 total cpu time spent up to now is 17.3 secs Computing kpt #: 181 total cpu time spent up to now is 17.4 secs Computing kpt #: 182 total cpu time spent up to now is 17.4 secs Computing kpt #: 183 total cpu time spent up to now is 17.5 secs Computing kpt #: 184 total cpu time spent up to now is 17.6 secs Computing kpt #: 185 total cpu time spent up to now is 17.7 secs Computing kpt #: 186 total cpu time spent up to now is 17.7 secs Computing kpt #: 187 total cpu time spent up to now is 17.8 secs Computing kpt #: 188 total cpu time spent up to now is 17.9 secs Computing kpt #: 189 total cpu time spent up to now is 17.9 secs Computing kpt #: 190 total cpu time spent up to now is 18.0 secs Computing kpt #: 191 total cpu time spent up to now is 18.1 secs Computing kpt #: 192 total cpu time spent up to now is 18.1 secs Computing kpt #: 193 total cpu time spent up to now is 18.2 secs Computing kpt #: 194 total cpu time spent up to now is 18.3 secs Computing kpt #: 195 total cpu time spent up to now is 18.4 secs Computing kpt #: 196 total cpu time spent up to now is 18.4 secs Computing kpt #: 197 total cpu time spent up to now is 18.5 secs Computing kpt #: 198 total cpu time spent up to now is 18.6 secs Computing kpt #: 199 total cpu time spent up to now is 18.6 secs Computing kpt #: 200 total cpu time spent up to now is 18.7 secs Computing kpt #: 201 total cpu time spent up to now is 18.8 secs Computing kpt #: 202 total cpu time spent up to now is 18.8 secs Computing kpt #: 203 total cpu time spent up to now is 18.9 secs Computing kpt #: 204 total cpu time spent up to now is 19.0 secs Computing kpt #: 205 total cpu time spent up to now is 19.1 secs Computing kpt #: 206 total cpu time spent up to now is 19.1 secs Computing kpt #: 207 total cpu time spent up to now is 19.2 secs Computing kpt #: 208 total cpu time spent up to now is 19.3 secs Computing kpt #: 209 total cpu time spent up to now is 19.3 secs Computing kpt #: 210 total cpu time spent up to now is 19.4 secs Computing kpt #: 211 total cpu time spent up to now is 19.5 secs Computing kpt #: 212 total cpu time spent up to now is 19.5 secs Computing kpt #: 213 total cpu time spent up to now is 19.6 secs Computing kpt #: 214 total cpu time spent up to now is 19.7 secs Computing kpt #: 215 total cpu time spent up to now is 19.7 secs Computing kpt #: 216 total cpu time spent up to now is 19.8 secs Computing kpt #: 217 total cpu time spent up to now is 19.9 secs Computing kpt #: 218 total cpu time spent up to now is 19.9 secs Computing kpt #: 219 total cpu time spent up to now is 20.0 secs Computing kpt #: 220 total cpu time spent up to now is 20.1 secs Computing kpt #: 221 total cpu time spent up to now is 20.1 secs Computing kpt #: 222 total cpu time spent up to now is 20.2 secs Computing kpt #: 223 total cpu time spent up to now is 20.3 secs Computing kpt #: 224 total cpu time spent up to now is 20.4 secs Computing kpt #: 225 total cpu time spent up to now is 20.4 secs Computing kpt #: 226 total cpu time spent up to now is 20.5 secs Computing kpt #: 227 total cpu time spent up to now is 20.6 secs Computing kpt #: 228 total cpu time spent up to now is 20.6 secs Computing kpt #: 229 total cpu time spent up to now is 20.7 secs Computing kpt #: 230 total cpu time spent up to now is 20.8 secs Computing kpt #: 231 total cpu time spent up to now is 20.8 secs Computing kpt #: 232 total cpu time spent up to now is 20.9 secs Computing kpt #: 233 total cpu time spent up to now is 21.0 secs Computing kpt #: 234 total cpu time spent up to now is 21.0 secs Computing kpt #: 235 total cpu time spent up to now is 21.1 secs Computing kpt #: 236 total cpu time spent up to now is 21.1 secs Computing kpt #: 237 total cpu time spent up to now is 21.2 secs Computing kpt #: 238 total cpu time spent up to now is 21.3 secs Computing kpt #: 239 total cpu time spent up to now is 21.3 secs Computing kpt #: 240 total cpu time spent up to now is 21.4 secs Computing kpt #: 241 total cpu time spent up to now is 21.5 secs Computing kpt #: 242 total cpu time spent up to now is 21.5 secs Computing kpt #: 243 total cpu time spent up to now is 21.6 secs Computing kpt #: 244 total cpu time spent up to now is 21.7 secs Computing kpt #: 245 total cpu time spent up to now is 21.7 secs Computing kpt #: 246 total cpu time spent up to now is 21.8 secs Computing kpt #: 247 total cpu time spent up to now is 21.8 secs Computing kpt #: 248 total cpu time spent up to now is 21.9 secs Computing kpt #: 249 total cpu time spent up to now is 22.0 secs Computing kpt #: 250 total cpu time spent up to now is 22.0 secs Computing kpt #: 251 total cpu time spent up to now is 22.1 secs Computing kpt #: 252 total cpu time spent up to now is 22.2 secs Computing kpt #: 253 total cpu time spent up to now is 22.2 secs Computing kpt #: 254 total cpu time spent up to now is 22.3 secs Computing kpt #: 255 total cpu time spent up to now is 22.3 secs Computing kpt #: 256 total cpu time spent up to now is 22.4 secs Computing kpt #: 257 total cpu time spent up to now is 22.5 secs Computing kpt #: 258 total cpu time spent up to now is 22.5 secs Computing kpt #: 259 total cpu time spent up to now is 22.6 secs Computing kpt #: 260 total cpu time spent up to now is 22.7 secs Computing kpt #: 261 total cpu time spent up to now is 22.7 secs Computing kpt #: 262 total cpu time spent up to now is 22.8 secs Computing kpt #: 263 total cpu time spent up to now is 22.8 secs Computing kpt #: 264 total cpu time spent up to now is 22.9 secs Computing kpt #: 265 total cpu time spent up to now is 23.0 secs Computing kpt #: 266 total cpu time spent up to now is 23.1 secs Computing kpt #: 267 total cpu time spent up to now is 23.1 secs Computing kpt #: 268 total cpu time spent up to now is 23.2 secs Computing kpt #: 269 total cpu time spent up to now is 23.3 secs Computing kpt #: 270 total cpu time spent up to now is 23.3 secs Computing kpt #: 271 total cpu time spent up to now is 23.4 secs Computing kpt #: 272 total cpu time spent up to now is 23.5 secs Computing kpt #: 273 total cpu time spent up to now is 23.5 secs Computing kpt #: 274 total cpu time spent up to now is 23.6 secs Computing kpt #: 275 total cpu time spent up to now is 23.6 secs Computing kpt #: 276 total cpu time spent up to now is 23.7 secs Computing kpt #: 277 total cpu time spent up to now is 23.8 secs Computing kpt #: 278 total cpu time spent up to now is 23.8 secs Computing kpt #: 279 total cpu time spent up to now is 23.9 secs Computing kpt #: 280 total cpu time spent up to now is 24.0 secs Computing kpt #: 281 total cpu time spent up to now is 24.0 secs Computing kpt #: 282 total cpu time spent up to now is 24.1 secs Computing kpt #: 283 total cpu time spent up to now is 24.2 secs Computing kpt #: 284 total cpu time spent up to now is 24.2 secs Computing kpt #: 285 total cpu time spent up to now is 24.3 secs Computing kpt #: 286 total cpu time spent up to now is 24.4 secs Computing kpt #: 287 total cpu time spent up to now is 24.5 secs Computing kpt #: 288 total cpu time spent up to now is 24.5 secs Computing kpt #: 289 total cpu time spent up to now is 24.6 secs Computing kpt #: 290 total cpu time spent up to now is 24.7 secs Computing kpt #: 291 total cpu time spent up to now is 24.7 secs Computing kpt #: 292 total cpu time spent up to now is 24.8 secs Computing kpt #: 293 total cpu time spent up to now is 24.9 secs Computing kpt #: 294 total cpu time spent up to now is 25.0 secs Computing kpt #: 295 total cpu time spent up to now is 25.1 secs Computing kpt #: 296 total cpu time spent up to now is 25.1 secs Computing kpt #: 297 total cpu time spent up to now is 25.2 secs Computing kpt #: 298 total cpu time spent up to now is 25.3 secs Computing kpt #: 299 total cpu time spent up to now is 25.4 secs Computing kpt #: 300 total cpu time spent up to now is 25.5 secs Computing kpt #: 301 total cpu time spent up to now is 25.6 secs Computing kpt #: 302 total cpu time spent up to now is 25.6 secs Computing kpt #: 303 total cpu time spent up to now is 25.7 secs Computing kpt #: 304 total cpu time spent up to now is 25.8 secs Computing kpt #: 305 total cpu time spent up to now is 25.9 secs Computing kpt #: 306 total cpu time spent up to now is 26.0 secs Computing kpt #: 307 total cpu time spent up to now is 26.1 secs Computing kpt #: 308 total cpu time spent up to now is 26.1 secs Computing kpt #: 309 total cpu time spent up to now is 26.2 secs Computing kpt #: 310 total cpu time spent up to now is 26.3 secs Computing kpt #: 311 total cpu time spent up to now is 26.4 secs Computing kpt #: 312 total cpu time spent up to now is 26.5 secs Computing kpt #: 313 total cpu time spent up to now is 26.6 secs Computing kpt #: 314 total cpu time spent up to now is 26.7 secs Computing kpt #: 315 total cpu time spent up to now is 26.8 secs Computing kpt #: 316 total cpu time spent up to now is 26.9 secs Computing kpt #: 317 total cpu time spent up to now is 26.9 secs Computing kpt #: 318 total cpu time spent up to now is 27.0 secs Computing kpt #: 319 total cpu time spent up to now is 27.1 secs Computing kpt #: 320 total cpu time spent up to now is 27.2 secs Computing kpt #: 321 total cpu time spent up to now is 27.3 secs Computing kpt #: 322 total cpu time spent up to now is 27.4 secs Computing kpt #: 323 total cpu time spent up to now is 27.5 secs Computing kpt #: 324 total cpu time spent up to now is 27.5 secs Computing kpt #: 325 total cpu time spent up to now is 27.6 secs Computing kpt #: 326 total cpu time spent up to now is 27.7 secs Computing kpt #: 327 total cpu time spent up to now is 27.8 secs Computing kpt #: 328 total cpu time spent up to now is 27.8 secs Computing kpt #: 329 total cpu time spent up to now is 27.9 secs Computing kpt #: 330 total cpu time spent up to now is 28.0 secs Computing kpt #: 331 total cpu time spent up to now is 28.0 secs Computing kpt #: 332 total cpu time spent up to now is 28.1 secs Computing kpt #: 333 total cpu time spent up to now is 28.2 secs Computing kpt #: 334 total cpu time spent up to now is 28.2 secs Computing kpt #: 335 total cpu time spent up to now is 28.3 secs Computing kpt #: 336 total cpu time spent up to now is 28.4 secs Computing kpt #: 337 total cpu time spent up to now is 28.4 secs Computing kpt #: 338 total cpu time spent up to now is 28.5 secs Computing kpt #: 339 total cpu time spent up to now is 28.6 secs Computing kpt #: 340 total cpu time spent up to now is 28.7 secs Computing kpt #: 341 total cpu time spent up to now is 28.7 secs Computing kpt #: 342 total cpu time spent up to now is 28.8 secs Computing kpt #: 343 total cpu time spent up to now is 28.9 secs Computing kpt #: 344 total cpu time spent up to now is 28.9 secs Computing kpt #: 345 total cpu time spent up to now is 29.0 secs Computing kpt #: 346 total cpu time spent up to now is 29.1 secs Computing kpt #: 347 total cpu time spent up to now is 29.1 secs Computing kpt #: 348 total cpu time spent up to now is 29.2 secs Computing kpt #: 349 total cpu time spent up to now is 29.3 secs Computing kpt #: 350 total cpu time spent up to now is 29.4 secs Computing kpt #: 351 total cpu time spent up to now is 29.4 secs Computing kpt #: 352 total cpu time spent up to now is 29.5 secs Computing kpt #: 353 total cpu time spent up to now is 29.6 secs Computing kpt #: 354 total cpu time spent up to now is 29.6 secs Computing kpt #: 355 total cpu time spent up to now is 29.7 secs Computing kpt #: 356 total cpu time spent up to now is 29.8 secs Computing kpt #: 357 total cpu time spent up to now is 29.9 secs Computing kpt #: 358 total cpu time spent up to now is 29.9 secs Computing kpt #: 359 total cpu time spent up to now is 30.0 secs Computing kpt #: 360 total cpu time spent up to now is 30.1 secs Computing kpt #: 361 total cpu time spent up to now is 30.2 secs Computing kpt #: 362 total cpu time spent up to now is 30.2 secs Computing kpt #: 363 total cpu time spent up to now is 30.3 secs Computing kpt #: 364 total cpu time spent up to now is 30.4 secs Computing kpt #: 365 total cpu time spent up to now is 30.4 secs Computing kpt #: 366 total cpu time spent up to now is 30.5 secs Computing kpt #: 367 total cpu time spent up to now is 30.6 secs Computing kpt #: 368 total cpu time spent up to now is 30.7 secs Computing kpt #: 369 total cpu time spent up to now is 30.7 secs Computing kpt #: 370 total cpu time spent up to now is 30.8 secs Computing kpt #: 371 total cpu time spent up to now is 30.9 secs Computing kpt #: 372 total cpu time spent up to now is 31.0 secs Computing kpt #: 373 total cpu time spent up to now is 31.1 secs Computing kpt #: 374 total cpu time spent up to now is 31.2 secs Computing kpt #: 375 total cpu time spent up to now is 31.3 secs Computing kpt #: 376 total cpu time spent up to now is 31.4 secs Computing kpt #: 377 total cpu time spent up to now is 31.5 secs Computing kpt #: 378 total cpu time spent up to now is 31.5 secs Computing kpt #: 379 total cpu time spent up to now is 31.6 secs Computing kpt #: 380 total cpu time spent up to now is 31.7 secs Computing kpt #: 381 total cpu time spent up to now is 31.8 secs Computing kpt #: 382 total cpu time spent up to now is 31.9 secs Computing kpt #: 383 total cpu time spent up to now is 32.0 secs Computing kpt #: 384 total cpu time spent up to now is 32.1 secs Computing kpt #: 385 total cpu time spent up to now is 32.2 secs Computing kpt #: 386 total cpu time spent up to now is 32.2 secs Computing kpt #: 387 total cpu time spent up to now is 32.3 secs Computing kpt #: 388 total cpu time spent up to now is 32.4 secs Computing kpt #: 389 total cpu time spent up to now is 32.5 secs Computing kpt #: 390 total cpu time spent up to now is 32.6 secs Computing kpt #: 391 total cpu time spent up to now is 32.7 secs Computing kpt #: 392 total cpu time spent up to now is 32.8 secs Computing kpt #: 393 total cpu time spent up to now is 32.9 secs Computing kpt #: 394 total cpu time spent up to now is 32.9 secs Computing kpt #: 395 total cpu time spent up to now is 33.0 secs Computing kpt #: 396 total cpu time spent up to now is 33.1 secs Computing kpt #: 397 total cpu time spent up to now is 33.2 secs Computing kpt #: 398 total cpu time spent up to now is 33.3 secs Computing kpt #: 399 total cpu time spent up to now is 33.4 secs Computing kpt #: 400 total cpu time spent up to now is 33.5 secs Computing kpt #: 401 total cpu time spent up to now is 33.6 secs Computing kpt #: 402 total cpu time spent up to now is 33.7 secs Computing kpt #: 403 total cpu time spent up to now is 33.7 secs Computing kpt #: 404 total cpu time spent up to now is 33.8 secs Computing kpt #: 405 total cpu time spent up to now is 33.9 secs Computing kpt #: 406 total cpu time spent up to now is 34.0 secs Computing kpt #: 407 total cpu time spent up to now is 34.1 secs Computing kpt #: 408 total cpu time spent up to now is 34.2 secs Computing kpt #: 409 total cpu time spent up to now is 34.3 secs Computing kpt #: 410 total cpu time spent up to now is 34.3 secs Computing kpt #: 411 total cpu time spent up to now is 34.4 secs Computing kpt #: 412 total cpu time spent up to now is 34.5 secs Computing kpt #: 413 total cpu time spent up to now is 34.6 secs Computing kpt #: 414 total cpu time spent up to now is 34.7 secs Computing kpt #: 415 total cpu time spent up to now is 34.7 secs Computing kpt #: 416 total cpu time spent up to now is 34.9 secs Computing kpt #: 417 total cpu time spent up to now is 35.0 secs Computing kpt #: 418 total cpu time spent up to now is 35.1 secs Computing kpt #: 419 total cpu time spent up to now is 35.1 secs Computing kpt #: 420 total cpu time spent up to now is 35.2 secs Computing kpt #: 421 total cpu time spent up to now is 35.3 secs Computing kpt #: 422 total cpu time spent up to now is 35.3 secs Computing kpt #: 423 total cpu time spent up to now is 35.4 secs Computing kpt #: 424 total cpu time spent up to now is 35.5 secs Computing kpt #: 425 total cpu time spent up to now is 35.6 secs Computing kpt #: 426 total cpu time spent up to now is 35.6 secs Computing kpt #: 427 total cpu time spent up to now is 35.7 secs Computing kpt #: 428 total cpu time spent up to now is 35.8 secs Computing kpt #: 429 total cpu time spent up to now is 35.8 secs Computing kpt #: 430 total cpu time spent up to now is 35.9 secs ethr = 1.00E-07, avg # of iterations = 14.1 total cpu time spent up to now is 35.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2181 PWs) bands (ev): -16.6400 -16.6400 -15.0781 -15.0781 -5.9927 -5.9927 -4.5939 -4.5939 -3.9162 -3.9162 -3.8575 -3.8575 -3.8293 -3.8293 -2.1635 -2.1635 2.8002 2.8002 k =-0.0056 0.0074 0.0124 ( 2181 PWs) bands (ev): -16.6397 -16.6397 -15.0781 -15.0781 -5.9924 -5.9924 -4.5938 -4.5938 -3.9204 -3.9204 -3.8572 -3.8572 -3.8275 -3.8275 -2.1637 -2.1637 2.8022 2.8022 k =-0.0111 0.0148 0.0248 ( 2189 PWs) bands (ev): -16.6390 -16.6390 -15.0780 -15.0780 -5.9916 -5.9916 -4.5935 -4.5935 -3.9318 -3.9318 -3.8565 -3.8565 -3.8229 -3.8229 -2.1645 -2.1645 2.8084 2.8084 k =-0.0167 0.0222 0.0372 ( 2195 PWs) bands (ev): -16.6377 -16.6377 -15.0779 -15.0779 -5.9902 -5.9902 -4.5929 -4.5929 -3.9484 -3.9484 -3.8558 -3.8558 -3.8172 -3.8172 -2.1658 -2.1658 2.8186 2.8186 k =-0.0223 0.0296 0.0497 ( 2197 PWs) bands (ev): -16.6360 -16.6360 -15.0778 -15.0778 -5.9882 -5.9882 -4.5922 -4.5922 -3.9687 -3.9687 -3.8549 -3.8549 -3.8116 -3.8116 -2.1674 -2.1674 2.8330 2.8330 k =-0.0278 0.0370 0.0621 ( 2195 PWs) bands (ev): -16.6338 -16.6338 -15.0775 -15.0775 -5.9857 -5.9857 -4.5912 -4.5912 -3.9918 -3.9918 -3.8539 -3.8539 -3.8071 -3.8071 -2.1696 -2.1696 2.8513 2.8513 k =-0.0334 0.0444 0.0745 ( 2197 PWs) bands (ev): -16.6311 -16.6311 -15.0773 -15.0773 -5.9827 -5.9827 -4.5900 -4.5900 -4.0174 -4.0174 -3.8528 -3.8528 -3.8040 -3.8040 -2.1722 -2.1722 2.8736 2.8736 k =-0.0390 0.0518 0.0869 ( 2197 PWs) bands (ev): -16.6279 -16.6279 -15.0770 -15.0770 -5.9792 -5.9792 -4.5886 -4.5886 -4.0451 -4.0451 -3.8515 -3.8515 -3.8025 -3.8025 -2.1753 -2.1753 2.8998 2.8998 k =-0.0445 0.0592 0.0993 ( 2199 PWs) bands (ev): -16.6243 -16.6243 -15.0767 -15.0767 -5.9752 -5.9752 -4.5870 -4.5870 -4.0746 -4.0746 -3.8500 -3.8500 -3.8026 -3.8026 -2.1789 -2.1789 2.9299 2.9299 k =-0.0501 0.0666 0.1117 ( 2199 PWs) bands (ev): -16.6203 -16.6203 -15.0763 -15.0763 -5.9706 -5.9706 -4.5852 -4.5852 -4.1058 -4.1058 -3.8484 -3.8484 -3.8044 -3.8044 -2.1828 -2.1828 2.9636 2.9636 k =-0.0557 0.0740 0.1242 ( 2211 PWs) bands (ev): -16.6158 -16.6158 -15.0759 -15.0759 -5.9657 -5.9657 -4.5833 -4.5833 -4.1385 -4.1385 -3.8468 -3.8468 -3.8081 -3.8081 -2.1872 -2.1872 3.0011 3.0011 k =-0.0612 0.0814 0.1366 ( 2199 PWs) bands (ev): -16.6109 -16.6109 -15.0755 -15.0755 -5.9602 -5.9602 -4.5812 -4.5812 -4.1723 -4.1723 -3.8450 -3.8450 -3.8131 -3.8131 -2.1919 -2.1919 3.0421 3.0421 k =-0.0668 0.0888 0.1490 ( 2199 PWs) bands (ev): -16.6056 -16.6056 -15.0751 -15.0751 -5.9544 -5.9544 -4.5791 -4.5791 -4.2073 -4.2073 -3.8433 -3.8433 -3.8194 -3.8194 -2.1970 -2.1970 3.0865 3.0865 k =-0.0724 0.0962 0.1614 ( 2199 PWs) bands (ev): -16.6000 -16.6000 -15.0747 -15.0747 -5.9481 -5.9481 -4.5769 -4.5769 -4.2433 -4.2433 -3.8423 -3.8423 -3.8263 -3.8263 -2.2026 -2.2026 3.1343 3.1343 k =-0.0779 0.1036 0.1738 ( 2199 PWs) bands (ev): -16.5940 -16.5940 -15.0742 -15.0742 -5.9415 -5.9415 -4.5747 -4.5747 -4.2801 -4.2801 -3.8445 -3.8445 -3.8312 -3.8312 -2.2085 -2.2085 3.1854 3.1854 k =-0.0835 0.1110 0.1862 ( 2195 PWs) bands (ev): -16.5877 -16.5877 -15.0738 -15.0738 -5.9345 -5.9345 -4.5724 -4.5724 -4.3175 -4.3175 -3.8525 -3.8525 -3.8315 -3.8315 -2.2145 -2.2145 3.2397 3.2397 k =-0.0891 0.1184 0.1987 ( 2195 PWs) bands (ev): -16.5811 -16.5811 -15.0734 -15.0734 -5.9273 -5.9273 -4.5702 -4.5702 -4.3554 -4.3554 -3.8637 -3.8637 -3.8296 -3.8296 -2.2210 -2.2210 3.2970 3.2970 k =-0.0946 0.1258 0.2111 ( 2199 PWs) bands (ev): -16.5742 -16.5742 -15.0730 -15.0730 -5.9197 -5.9197 -4.5681 -4.5681 -4.3937 -4.3937 -3.8765 -3.8765 -3.8270 -3.8270 -2.2277 -2.2277 3.3573 3.3573 k =-0.1002 0.1332 0.2235 ( 2203 PWs) bands (ev): -16.5671 -16.5671 -15.0726 -15.0726 -5.9119 -5.9119 -4.5661 -4.5661 -4.4322 -4.4322 -3.8905 -3.8905 -3.8241 -3.8241 -2.2347 -2.2347 3.4205 3.4205 k =-0.1058 0.1406 0.2359 ( 2207 PWs) bands (ev): -16.5598 -16.5598 -15.0722 -15.0722 -5.9040 -5.9040 -4.5642 -4.5642 -4.4707 -4.4707 -3.9053 -3.9053 -3.8209 -3.8209 -2.2419 -2.2419 3.4864 3.4864 k =-0.1113 0.1480 0.2483 ( 2209 PWs) bands (ev): -16.5523 -16.5523 -15.0718 -15.0718 -5.8958 -5.8958 -4.5626 -4.5626 -4.5087 -4.5087 -3.9208 -3.9208 -3.8175 -3.8175 -2.2494 -2.2494 3.5551 3.5551 k =-0.1169 0.1554 0.2607 ( 2213 PWs) bands (ev): -16.5446 -16.5446 -15.0715 -15.0715 -5.8876 -5.8876 -4.5626 -4.5626 -4.5451 -4.5451 -3.9371 -3.9371 -3.8139 -3.8139 -2.2569 -2.2569 3.6263 3.6263 k =-0.1225 0.1627 0.2732 ( 2215 PWs) bands (ev): -16.5368 -16.5368 -15.0713 -15.0713 -5.8793 -5.8793 -4.5865 -4.5865 -4.5574 -4.5574 -3.9537 -3.9537 -3.8102 -3.8102 -2.2645 -2.2645 3.7000 3.7000 k =-0.1280 0.1701 0.2856 ( 2219 PWs) bands (ev): -16.5290 -16.5290 -15.0710 -15.0710 -5.8709 -5.8709 -4.6229 -4.6229 -4.5570 -4.5570 -3.9706 -3.9706 -3.8064 -3.8064 -2.2723 -2.2723 3.7762 3.7762 k =-0.1336 0.1775 0.2980 ( 2223 PWs) bands (ev): -16.5211 -16.5211 -15.0708 -15.0708 -5.8626 -5.8626 -4.6592 -4.6592 -4.5563 -4.5563 -3.9877 -3.9877 -3.8024 -3.8024 -2.2800 -2.2800 3.8547 3.8547 k =-0.1392 0.1849 0.3104 ( 2223 PWs) bands (ev): -16.5132 -16.5132 -15.0707 -15.0707 -5.8543 -5.8543 -4.6948 -4.6948 -4.5559 -4.5559 -4.0049 -4.0049 -3.7983 -3.7983 -2.2877 -2.2877 3.9355 3.9355 k =-0.1447 0.1923 0.3228 ( 2215 PWs) bands (ev): -16.5053 -16.5053 -15.0706 -15.0706 -5.8460 -5.8460 -4.7294 -4.7294 -4.5557 -4.5557 -4.0220 -4.0220 -3.7940 -3.7940 -2.2953 -2.2953 4.0186 4.0186 k =-0.1503 0.1997 0.3352 ( 2213 PWs) bands (ev): -16.4975 -16.4975 -15.0706 -15.0706 -5.8379 -5.8379 -4.7630 -4.7630 -4.5559 -4.5559 -4.0388 -4.0388 -3.7897 -3.7897 -2.3028 -2.3028 4.1037 4.1037 k =-0.1559 0.2071 0.3477 ( 2211 PWs) bands (ev): -16.4897 -16.4897 -15.0706 -15.0706 -5.8301 -5.8301 -4.7955 -4.7955 -4.5565 -4.5565 -4.0555 -4.0555 -3.7852 -3.7852 -2.3103 -2.3103 4.1910 4.1910 k =-0.1614 0.2145 0.3601 ( 2207 PWs) bands (ev): -16.4821 -16.4821 -15.0706 -15.0706 -5.8224 -5.8224 -4.8267 -4.8267 -4.5576 -4.5576 -4.0718 -4.0718 -3.7806 -3.7806 -2.3175 -2.3175 4.2802 4.2802 k =-0.1670 0.2219 0.3725 ( 2215 PWs) bands (ev): -16.4747 -16.4747 -15.0708 -15.0708 -5.8151 -5.8151 -4.8566 -4.8566 -4.5593 -4.5593 -4.0876 -4.0876 -3.7759 -3.7759 -2.3247 -2.3247 4.3714 4.3714 k =-0.1726 0.2293 0.3849 ( 2211 PWs) bands (ev): -16.4675 -16.4675 -15.0709 -15.0709 -5.8081 -5.8081 -4.8850 -4.8850 -4.5614 -4.5614 -4.1027 -4.1027 -3.7711 -3.7711 -2.3315 -2.3315 4.4645 4.4645 k =-0.1781 0.2367 0.3973 ( 2207 PWs) bands (ev): -16.4605 -16.4605 -15.0712 -15.0712 -5.8014 -5.8014 -4.9119 -4.9119 -4.5642 -4.5642 -4.1170 -4.1170 -3.7662 -3.7662 -2.3381 -2.3381 4.5595 4.5595 k =-0.1837 0.2441 0.4097 ( 2207 PWs) bands (ev): -16.4538 -16.4538 -15.0715 -15.0715 -5.7952 -5.7952 -4.9372 -4.9372 -4.5675 -4.5675 -4.1307 -4.1307 -3.7612 -3.7612 -2.3443 -2.3443 4.6561 4.6561 k =-0.1892 0.2515 0.4221 ( 2211 PWs) bands (ev): -16.4474 -16.4474 -15.0718 -15.0718 -5.7894 -5.7894 -4.9607 -4.9607 -4.5715 -4.5715 -4.1436 -4.1436 -3.7562 -3.7562 -2.3502 -2.3502 4.7545 4.7545 k =-0.1948 0.2589 0.4346 ( 2215 PWs) bands (ev): -16.4414 -16.4414 -15.0722 -15.0722 -5.7841 -5.7841 -4.9825 -4.9825 -4.5760 -4.5760 -4.1556 -4.1556 -3.7512 -3.7512 -2.3556 -2.3556 4.8545 4.8545 k =-0.2004 0.2663 0.4470 ( 2211 PWs) bands (ev): -16.4357 -16.4357 -15.0726 -15.0726 -5.7793 -5.7793 -5.0024 -5.0024 -4.5812 -4.5812 -4.1665 -4.1665 -3.7460 -3.7460 -2.3606 -2.3606 4.9561 4.9561 k =-0.2059 0.2737 0.4594 ( 2209 PWs) bands (ev): -16.4304 -16.4304 -15.0730 -15.0730 -5.7750 -5.7750 -5.0204 -5.0204 -4.5871 -4.5871 -4.1764 -4.1764 -3.7408 -3.7408 -2.3651 -2.3651 5.0592 5.0592 k =-0.2115 0.2811 0.4718 ( 2209 PWs) bands (ev): -16.4256 -16.4256 -15.0735 -15.0735 -5.7714 -5.7714 -5.0364 -5.0364 -4.5936 -4.5936 -4.1852 -4.1852 -3.7356 -3.7356 -2.3691 -2.3691 5.1638 5.1638 k =-0.2171 0.2885 0.4842 ( 2209 PWs) bands (ev): -16.4212 -16.4212 -15.0740 -15.0740 -5.7684 -5.7684 -5.0505 -5.0505 -4.6007 -4.6007 -4.1929 -4.1929 -3.7303 -3.7303 -2.3727 -2.3727 5.2696 5.2696 k =-0.2226 0.2959 0.4966 ( 2213 PWs) bands (ev): -16.4173 -16.4173 -15.0746 -15.0746 -5.7660 -5.7660 -5.0625 -5.0625 -4.6086 -4.6086 -4.1994 -4.1994 -3.7250 -3.7250 -2.3757 -2.3757 5.3767 5.3767 k =-0.2282 0.3033 0.5091 ( 2209 PWs) bands (ev): -16.4139 -16.4139 -15.0751 -15.0751 -5.7643 -5.7643 -5.0724 -5.0724 -4.6171 -4.6171 -4.2045 -4.2045 -3.7197 -3.7197 -2.3780 -2.3780 5.4849 5.4849 k =-0.2338 0.3107 0.5215 ( 2209 PWs) bands (ev): -16.4109 -16.4109 -15.0757 -15.0757 -5.7632 -5.7632 -5.0802 -5.0802 -4.6262 -4.6262 -4.2085 -4.2085 -3.7145 -3.7145 -2.3798 -2.3798 5.5942 5.5942 k =-0.2393 0.3181 0.5339 ( 2209 PWs) bands (ev): -16.4086 -16.4086 -15.0763 -15.0763 -5.7629 -5.7629 -5.0859 -5.0859 -4.6360 -4.6360 -4.2113 -4.2113 -3.7091 -3.7091 -2.3810 -2.3810 5.7043 5.7043 k =-0.2449 0.3255 0.5463 ( 2209 PWs) bands (ev): -16.4067 -16.4067 -15.0770 -15.0770 -5.7633 -5.7633 -5.0895 -5.0895 -4.6464 -4.6464 -4.2127 -4.2127 -3.7040 -3.7040 -2.3816 -2.3816 5.8151 5.8151 k =-0.2505 0.3329 0.5587 ( 2209 PWs) bands (ev): -16.4054 -16.4054 -15.0776 -15.0776 -5.7643 -5.7643 -5.0908 -5.0908 -4.6574 -4.6574 -4.2128 -4.2128 -3.6988 -3.6988 -2.3816 -2.3816 5.9265 5.9265 k =-0.2560 0.3403 0.5711 ( 2209 PWs) bands (ev): -16.4046 -16.4046 -15.0782 -15.0782 -5.7661 -5.7661 -5.0900 -5.0900 -4.6690 -4.6690 -4.2116 -4.2116 -3.6938 -3.6938 -2.3809 -2.3809 6.0381 6.0381 k =-0.2616 0.3477 0.5836 ( 2209 PWs) bands (ev): -16.4044 -16.4044 -15.0789 -15.0789 -5.7685 -5.7685 -5.0872 -5.0872 -4.6811 -4.6811 -4.2090 -4.2090 -3.6888 -3.6888 -2.3797 -2.3797 6.1499 6.1499 k =-0.2672 0.3551 0.5960 ( 2213 PWs) bands (ev): -16.4047 -16.4047 -15.0796 -15.0796 -5.7716 -5.7716 -5.0822 -5.0822 -4.6939 -4.6939 -4.2052 -4.2052 -3.6839 -3.6839 -2.3779 -2.3779 6.1754 6.1754 k =-0.2727 0.3625 0.6084 ( 2213 PWs) bands (ev): -16.4056 -16.4056 -15.0802 -15.0802 -5.7754 -5.7754 -5.0750 -5.0750 -4.7071 -4.7071 -4.2001 -4.2001 -3.6791 -3.6791 -2.3754 -2.3754 6.1115 6.1115 k =-0.2783 0.3699 0.6208 ( 2219 PWs) bands (ev): -16.4070 -16.4070 -15.0809 -15.0809 -5.7799 -5.7799 -5.0658 -5.0658 -4.7208 -4.7208 -4.1938 -4.1938 -3.6745 -3.6745 -2.3725 -2.3725 6.0501 6.0501 k =-0.2839 0.3773 0.6332 ( 2201 PWs) bands (ev): -16.4089 -16.4089 -15.0816 -15.0816 -5.7849 -5.7849 -5.0542 -5.0542 -4.7348 -4.7348 -4.1862 -4.1862 -3.6699 -3.6699 -2.3688 -2.3688 5.9914 5.9914 k =-0.2894 0.3847 0.6456 ( 2197 PWs) bands (ev): -16.4113 -16.4113 -15.0823 -15.0823 -5.7906 -5.7906 -5.0407 -5.0407 -4.7493 -4.7493 -4.1775 -4.1775 -3.6655 -3.6655 -2.3647 -2.3647 5.9350 5.9350 k =-0.2950 0.3921 0.6581 ( 2197 PWs) bands (ev): -16.4141 -16.4141 -15.0830 -15.0830 -5.7969 -5.7969 -5.0253 -5.0253 -4.7642 -4.7642 -4.1677 -4.1677 -3.6612 -3.6612 -2.3601 -2.3601 5.8811 5.8811 k =-0.3006 0.3995 0.6705 ( 2197 PWs) bands (ev): -16.4175 -16.4175 -15.0838 -15.0838 -5.8038 -5.8038 -5.0078 -5.0078 -4.7793 -4.7793 -4.1569 -4.1569 -3.6570 -3.6570 -2.3550 -2.3550 5.8295 5.8295 k =-0.3006 0.3995 0.6705 ( 2197 PWs) bands (ev): -16.4175 -16.4175 -15.0838 -15.0838 -5.8038 -5.8038 -5.0078 -5.0078 -4.7793 -4.7793 -4.1569 -4.1569 -3.6570 -3.6570 -2.3550 -2.3550 5.8295 5.8295 k =-0.2933 0.3899 0.6794 ( 2199 PWs) bands (ev): -16.4169 -16.4169 -15.0846 -15.0846 -5.8038 -5.8038 -5.0054 -5.0054 -4.7789 -4.7789 -4.1584 -4.1584 -3.6575 -3.6575 -2.3556 -2.3556 5.8303 5.8303 k =-0.2861 0.3803 0.6884 ( 2203 PWs) bands (ev): -16.4152 -16.4152 -15.0872 -15.0872 -5.8039 -5.8039 -4.9984 -4.9984 -4.7775 -4.7775 -4.1629 -4.1629 -3.6590 -3.6590 -2.3572 -2.3572 5.8325 5.8325 k =-0.2789 0.3706 0.6974 ( 2207 PWs) bands (ev): -16.4123 -16.4123 -15.0914 -15.0914 -5.8038 -5.8038 -4.9867 -4.9867 -4.7751 -4.7751 -4.1704 -4.1704 -3.6614 -3.6614 -2.3597 -2.3597 5.8363 5.8363 k =-0.2717 0.3610 0.7063 ( 2215 PWs) bands (ev): -16.4082 -16.4082 -15.0974 -15.0974 -5.8038 -5.8038 -4.9705 -4.9705 -4.7719 -4.7719 -4.1807 -4.1807 -3.6649 -3.6649 -2.3635 -2.3635 5.8415 5.8415 k =-0.2644 0.3514 0.7153 ( 2219 PWs) bands (ev): -16.4030 -16.4030 -15.1050 -15.1050 -5.8034 -5.8034 -4.9500 -4.9500 -4.7676 -4.7676 -4.1938 -4.1938 -3.6692 -3.6692 -2.3683 -2.3683 5.8482 5.8482 k =-0.2572 0.3418 0.7243 ( 2215 PWs) bands (ev): -16.3967 -16.3967 -15.1142 -15.1142 -5.8025 -5.8025 -4.9253 -4.9253 -4.7624 -4.7624 -4.2097 -4.2097 -3.6744 -3.6744 -2.3743 -2.3743 5.8565 5.8565 k =-0.2500 0.3322 0.7332 ( 2218 PWs) bands (ev): -16.3892 -16.3892 -15.1250 -15.1250 -5.8011 -5.8011 -4.8967 -4.8967 -4.7564 -4.7564 -4.2281 -4.2281 -3.6806 -3.6806 -2.3816 -2.3816 5.8662 5.8662 k =-0.2427 0.3226 0.7422 ( 2213 PWs) bands (ev): -16.3806 -16.3806 -15.1374 -15.1374 -5.7990 -5.7990 -4.8644 -4.8644 -4.7494 -4.7494 -4.2491 -4.2491 -3.6876 -3.6876 -2.3902 -2.3902 5.8775 5.8775 k =-0.2355 0.3130 0.7512 ( 2211 PWs) bands (ev): -16.3709 -16.3709 -15.1513 -15.1513 -5.7959 -5.7959 -4.8287 -4.8287 -4.7415 -4.7415 -4.2724 -4.2724 -3.6956 -3.6956 -2.4003 -2.4003 5.8902 5.8902 k =-0.2283 0.3034 0.7601 ( 2213 PWs) bands (ev): -16.3601 -16.3601 -15.1667 -15.1667 -5.7919 -5.7919 -4.7899 -4.7899 -4.7326 -4.7326 -4.2980 -4.2980 -3.7045 -3.7045 -2.4120 -2.4120 5.9044 5.9044 k =-0.2211 0.2938 0.7691 ( 2213 PWs) bands (ev): -16.3482 -16.3482 -15.1835 -15.1835 -5.7868 -5.7868 -4.7485 -4.7485 -4.7226 -4.7226 -4.3256 -4.3256 -3.7141 -3.7141 -2.4253 -2.4253 5.9202 5.9202 k =-0.2138 0.2842 0.7780 ( 2211 PWs) bands (ev): -16.3352 -16.3352 -15.2016 -15.2016 -5.7804 -5.7804 -4.7152 -4.7152 -4.7007 -4.7007 -4.3551 -4.3551 -3.7246 -3.7246 -2.4404 -2.4404 5.9374 5.9374 k =-0.2066 0.2746 0.7870 ( 2215 PWs) bands (ev): -16.3211 -16.3211 -15.2211 -15.2211 -5.7728 -5.7728 -4.7025 -4.7025 -4.6549 -4.6549 -4.3863 -4.3863 -3.7359 -3.7359 -2.4574 -2.4574 5.9562 5.9562 k =-0.1994 0.2650 0.7960 ( 2215 PWs) bands (ev): -16.3060 -16.3060 -15.2418 -15.2418 -5.7638 -5.7638 -4.6903 -4.6903 -4.6057 -4.6057 -4.4189 -4.4189 -3.7479 -3.7479 -2.4762 -2.4762 5.9765 5.9765 k =-0.1921 0.2554 0.8049 ( 2213 PWs) bands (ev): -16.2899 -16.2899 -15.2637 -15.2637 -5.7533 -5.7533 -4.6774 -4.6774 -4.5550 -4.5550 -4.4522 -4.4522 -3.7606 -3.7606 -2.4971 -2.4971 5.9982 5.9982 k =-0.1849 0.2458 0.8139 ( 2206 PWs) bands (ev): -16.2728 -16.2728 -15.2866 -15.2866 -5.7414 -5.7414 -4.6638 -4.6638 -4.5119 -4.5119 -4.4770 -4.4770 -3.7740 -3.7740 -2.5200 -2.5200 6.0215 6.0215 k =-0.1777 0.2361 0.8229 ( 2204 PWs) bands (ev): -16.2547 -16.2547 -15.3106 -15.3106 -5.7279 -5.7279 -4.6496 -4.6496 -4.5314 -4.5314 -4.4386 -4.4386 -3.7880 -3.7880 -2.5450 -2.5450 6.0462 6.0462 k =-0.1705 0.2265 0.8318 ( 2208 PWs) bands (ev): -16.2356 -16.2356 -15.3356 -15.3356 -5.7129 -5.7129 -4.6347 -4.6347 -4.5679 -4.5679 -4.3827 -4.3827 -3.8026 -3.8026 -2.5723 -2.5723 6.0724 6.0724 k =-0.1632 0.2169 0.8408 ( 2208 PWs) bands (ev): -16.2156 -16.2156 -15.3614 -15.3614 -5.6964 -5.6964 -4.6198 -4.6198 -4.6058 -4.6058 -4.3242 -4.3242 -3.8178 -3.8178 -2.6017 -2.6017 6.1001 6.1001 k =-0.1560 0.2073 0.8498 ( 2210 PWs) bands (ev): -16.1947 -16.1947 -15.3881 -15.3881 -5.6784 -5.6784 -4.6463 -4.6463 -4.6027 -4.6027 -4.2641 -4.2641 -3.8335 -3.8335 -2.6334 -2.6334 6.1292 6.1292 k =-0.1488 0.1977 0.8587 ( 2210 PWs) bands (ev): -16.1730 -16.1730 -15.4155 -15.4155 -5.6588 -5.6588 -4.6864 -4.6864 -4.5861 -4.5861 -4.2027 -4.2027 -3.8497 -3.8497 -2.6673 -2.6673 6.1597 6.1597 k =-0.1415 0.1881 0.8677 ( 2207 PWs) bands (ev): -16.1503 -16.1503 -15.4436 -15.4436 -5.6377 -5.6377 -4.7270 -4.7270 -4.5690 -4.5690 -4.1403 -4.1403 -3.8663 -3.8663 -2.7035 -2.7035 6.1916 6.1916 k =-0.1415 0.1881 0.8677 ( 2207 PWs) bands (ev): -16.1503 -16.1503 -15.4436 -15.4436 -5.6377 -5.6377 -4.7270 -4.7270 -4.5690 -4.5690 -4.1403 -4.1403 -3.8663 -3.8663 -2.7035 -2.7035 6.1916 6.1916 k =-0.1327 0.1763 0.8677 ( 2207 PWs) bands (ev): -16.1304 -16.1304 -15.4647 -15.4647 -5.6252 -5.6252 -4.7678 -4.7678 -4.5481 -4.5481 -4.0920 -4.0920 -3.8814 -3.8814 -2.7332 -2.7332 6.2446 6.2446 k =-0.1238 0.1646 0.8677 ( 2207 PWs) bands (ev): -16.1101 -16.1101 -15.4861 -15.4861 -5.6119 -5.6119 -4.8083 -4.8083 -4.5274 -4.5274 -4.0426 -4.0426 -3.8968 -3.8968 -2.7642 -2.7642 6.2984 6.2984 k =-0.1150 0.1528 0.8677 ( 2207 PWs) bands (ev): -16.0896 -16.0896 -15.5078 -15.5078 -5.5978 -5.5978 -4.8485 -4.8485 -4.5068 -4.5068 -3.9926 -3.9926 -3.9121 -3.9121 -2.7964 -2.7964 6.3528 6.3528 k =-0.1062 0.1411 0.8677 ( 2207 PWs) bands (ev): -16.0687 -16.0687 -15.5297 -15.5297 -5.5828 -5.5828 -4.8883 -4.8883 -4.4864 -4.4864 -3.9431 -3.9431 -3.9263 -3.9263 -2.8300 -2.8300 6.4076 6.4076 k =-0.0973 0.1293 0.8677 ( 2207 PWs) bands (ev): -16.0476 -16.0476 -15.5518 -15.5518 -5.5669 -5.5669 -4.9277 -4.9277 -4.4663 -4.4663 -3.9442 -3.9442 -3.8894 -3.8894 -2.8648 -2.8648 6.4624 6.4624 k =-0.0885 0.1176 0.8677 ( 2204 PWs) bands (ev): -16.0263 -16.0263 -15.5741 -15.5741 -5.5500 -5.5500 -4.9664 -4.9664 -4.4466 -4.4466 -3.9595 -3.9595 -3.8379 -3.8379 -2.9009 -2.9009 6.5168 6.5168 k =-0.0796 0.1058 0.8677 ( 2204 PWs) bands (ev): -16.0047 -16.0047 -15.5965 -15.5965 -5.5321 -5.5321 -5.0044 -5.0044 -4.4274 -4.4274 -3.9748 -3.9748 -3.7860 -3.7860 -2.9384 -2.9384 6.5704 6.5704 k =-0.0708 0.0941 0.8677 ( 2204 PWs) bands (ev): -15.9830 -15.9830 -15.6190 -15.6190 -5.5131 -5.5131 -5.0417 -5.0417 -4.4089 -4.4089 -3.9899 -3.9899 -3.7339 -3.7339 -2.9770 -2.9770 6.6224 6.6224 k =-0.0619 0.0823 0.8677 ( 2208 PWs) bands (ev): -15.9611 -15.9611 -15.6416 -15.6416 -5.4931 -5.4931 -5.0781 -5.0781 -4.3912 -4.3912 -4.0046 -4.0046 -3.6820 -3.6820 -3.0170 -3.0170 6.6722 6.6722 k =-0.0531 0.0705 0.8677 ( 2207 PWs) bands (ev): -15.9390 -15.9390 -15.6643 -15.6643 -5.4721 -5.4721 -5.1135 -5.1135 -4.3746 -4.3746 -4.0186 -4.0186 -3.6301 -3.6301 -3.0582 -3.0582 6.7189 6.7189 k =-0.0442 0.0588 0.8677 ( 2205 PWs) bands (ev): -15.9168 -15.9168 -15.6870 -15.6870 -5.4501 -5.4501 -5.1478 -5.1478 -4.3593 -4.3593 -4.0316 -4.0316 -3.5786 -3.5786 -3.1005 -3.1005 6.7615 6.7615 k =-0.0354 0.0470 0.8677 ( 2198 PWs) bands (ev): -15.8946 -15.8946 -15.7097 -15.7097 -5.4273 -5.4273 -5.1806 -5.1806 -4.3457 -4.3457 -4.0433 -4.0433 -3.5274 -3.5274 -3.1440 -3.1440 6.7987 6.7987 k =-0.0265 0.0353 0.8677 ( 2200 PWs) bands (ev): -15.8723 -15.8723 -15.7323 -15.7323 -5.4040 -5.4040 -5.2118 -5.2118 -4.3344 -4.3344 -4.0532 -4.0532 -3.4768 -3.4768 -3.1887 -3.1887 6.8294 6.8294 k =-0.0177 0.0235 0.8677 ( 2200 PWs) bands (ev): -15.8504 -15.8504 -15.7545 -15.7545 -5.3812 -5.3812 -5.2404 -5.2404 -4.3257 -4.3257 -4.0608 -4.0608 -3.4267 -3.4267 -3.2344 -3.2344 6.8524 6.8524 k =-0.0088 0.0118 0.8677 ( 2200 PWs) bands (ev): -15.8295 -15.8295 -15.7755 -15.7755 -5.3613 -5.3613 -5.2637 -5.2637 -4.3202 -4.3202 -4.0656 -4.0656 -3.3774 -3.3774 -3.2812 -3.2812 6.8667 6.8667 k = 0.0000 0.0000 0.8677 ( 2196 PWs) bands (ev): -15.8169 -15.8169 -15.7881 -15.7881 -5.3521 -5.3521 -5.2740 -5.2740 -4.3183 -4.3183 -4.0672 -4.0672 -3.3290 -3.3290 -3.3287 -3.3287 6.8715 6.8715 k = 0.0000 0.0000 0.8677 ( 2196 PWs) bands (ev): -15.8169 -15.8169 -15.7881 -15.7881 -5.3521 -5.3521 -5.2740 -5.2740 -4.3183 -4.3183 -4.0672 -4.0672 -3.3290 -3.3290 -3.3287 -3.3287 6.8715 6.8715 k = 0.0125 0.0094 0.8677 ( 2202 PWs) bands (ev): -15.8169 -15.8169 -15.7882 -15.7882 -5.3521 -5.3521 -5.2742 -5.2742 -4.3180 -4.3180 -4.0676 -4.0676 -3.3290 -3.3290 -3.3287 -3.3287 6.8718 6.8718 k = 0.0250 0.0188 0.8677 ( 2204 PWs) bands (ev): -15.8167 -15.8167 -15.7883 -15.7883 -5.3518 -5.3518 -5.2746 -5.2746 -4.3168 -4.3168 -4.0688 -4.0688 -3.3290 -3.3290 -3.3287 -3.3287 6.8725 6.8725 k = 0.0375 0.0282 0.8677 ( 2208 PWs) bands (ev): -15.8165 -15.8165 -15.7885 -15.7885 -5.3513 -5.3513 -5.2753 -5.2753 -4.3148 -4.3148 -4.0707 -4.0707 -3.3290 -3.3290 -3.3286 -3.3286 6.8737 6.8737 k = 0.0500 0.0376 0.8677 ( 2200 PWs) bands (ev): -15.8162 -15.8162 -15.7888 -15.7888 -5.3506 -5.3506 -5.2763 -5.2763 -4.3120 -4.3120 -4.0733 -4.0733 -3.3289 -3.3289 -3.3284 -3.3284 6.8754 6.8754 k = 0.0625 0.0470 0.8677 ( 2198 PWs) bands (ev): -15.8158 -15.8158 -15.7892 -15.7892 -5.3498 -5.3498 -5.2775 -5.2775 -4.3085 -4.3085 -4.0766 -4.0766 -3.3289 -3.3289 -3.3283 -3.3283 6.8776 6.8776 k = 0.0750 0.0564 0.8677 ( 2194 PWs) bands (ev): -15.8153 -15.8153 -15.7897 -15.7897 -5.3487 -5.3487 -5.2790 -5.2790 -4.3042 -4.3042 -4.0806 -4.0806 -3.3288 -3.3288 -3.3281 -3.3281 6.8804 6.8804 k = 0.0875 0.0658 0.8677 ( 2196 PWs) bands (ev): -15.8148 -15.8148 -15.7903 -15.7903 -5.3474 -5.3474 -5.2808 -5.2808 -4.2993 -4.2993 -4.0854 -4.0854 -3.3287 -3.3287 -3.3280 -3.3280 6.8837 6.8837 k = 0.1000 0.0752 0.8677 ( 2200 PWs) bands (ev): -15.8142 -15.8142 -15.7909 -15.7909 -5.3460 -5.3460 -5.2828 -5.2828 -4.2938 -4.2938 -4.0907 -4.0907 -3.3286 -3.3286 -3.3278 -3.3278 6.8875 6.8875 k = 0.1125 0.0846 0.8677 ( 2202 PWs) bands (ev): -15.8135 -15.8135 -15.7916 -15.7916 -5.3444 -5.3444 -5.2850 -5.2850 -4.2875 -4.2875 -4.0968 -4.0968 -3.3285 -3.3285 -3.3276 -3.3276 6.8919 6.8919 k = 0.1250 0.0941 0.8677 ( 2202 PWs) bands (ev): -15.8127 -15.8127 -15.7924 -15.7924 -5.3426 -5.3426 -5.2873 -5.2873 -4.2807 -4.2807 -4.1034 -4.1034 -3.3284 -3.3284 -3.3275 -3.3275 6.8968 6.8968 k = 0.1375 0.1035 0.8677 ( 2206 PWs) bands (ev): -15.8119 -15.8119 -15.7932 -15.7932 -5.3407 -5.3407 -5.2899 -5.2899 -4.2734 -4.2734 -4.1105 -4.1105 -3.3283 -3.3283 -3.3274 -3.3274 6.9022 6.9022 k = 0.1500 0.1129 0.8677 ( 2206 PWs) bands (ev): -15.8110 -15.8110 -15.7941 -15.7941 -5.3385 -5.3385 -5.2926 -5.2926 -4.2655 -4.2655 -4.1181 -4.1181 -3.3282 -3.3282 -3.3272 -3.3272 6.9080 6.9080 k = 0.1625 0.1223 0.8677 ( 2206 PWs) bands (ev): -15.8101 -15.8101 -15.7950 -15.7950 -5.3363 -5.3363 -5.2954 -5.2954 -4.2572 -4.2572 -4.1262 -4.1262 -3.3281 -3.3281 -3.3270 -3.3270 6.9143 6.9143 k = 0.1750 0.1317 0.8677 ( 2204 PWs) bands (ev): -15.8091 -15.8091 -15.7960 -15.7960 -5.3338 -5.3338 -5.2983 -5.2983 -4.2485 -4.2485 -4.1346 -4.1346 -3.3280 -3.3280 -3.3269 -3.3269 6.9208 6.9208 k = 0.1875 0.1411 0.8677 ( 2206 PWs) bands (ev): -15.8081 -15.8081 -15.7970 -15.7970 -5.3313 -5.3313 -5.3014 -5.3014 -4.2395 -4.2395 -4.1435 -4.1435 -3.3278 -3.3278 -3.3268 -3.3268 6.9277 6.9277 k = 0.2000 0.1505 0.8677 ( 2208 PWs) bands (ev): -15.8070 -15.8070 -15.7981 -15.7981 -5.3286 -5.3286 -5.3044 -5.3044 -4.2301 -4.2301 -4.1527 -4.1527 -3.3278 -3.3278 -3.3267 -3.3267 6.9347 6.9347 k = 0.2125 0.1599 0.8677 ( 2202 PWs) bands (ev): -15.8059 -15.8059 -15.7992 -15.7992 -5.3258 -5.3258 -5.3075 -5.3075 -4.2205 -4.2205 -4.1621 -4.1621 -3.3277 -3.3277 -3.3266 -3.3266 6.9420 6.9420 k = 0.2250 0.1693 0.8677 ( 2202 PWs) bands (ev): -15.8048 -15.8048 -15.8003 -15.8003 -5.3229 -5.3229 -5.3106 -5.3106 -4.2109 -4.2109 -4.1717 -4.1717 -3.3276 -3.3276 -3.3265 -3.3265 6.9494 6.9494 k = 0.2375 0.1787 0.8677 ( 2208 PWs) bands (ev): -15.8037 -15.8037 -15.8014 -15.8014 -5.3199 -5.3199 -5.3138 -5.3138 -4.2011 -4.2011 -4.1814 -4.1814 -3.3276 -3.3276 -3.3265 -3.3265 6.9568 6.9568 k = 0.2500 0.1881 0.8677 ( 2208 PWs) bands (ev): -15.8026 -15.8026 -15.8025 -15.8025 -5.3173 -5.3173 -5.3165 -5.3165 -4.1921 -4.1921 -4.1903 -4.1903 -3.3276 -3.3276 -3.3265 -3.3265 6.9639 6.9644 k = 0.2500 0.1881 0.8677 ( 2208 PWs) bands (ev): -15.8026 -15.8026 -15.8025 -15.8025 -5.3173 -5.3173 -5.3165 -5.3165 -4.1921 -4.1921 -4.1903 -4.1903 -3.3276 -3.3276 -3.3265 -3.3265 6.9639 6.9640 k = 0.2426 0.1979 0.8586 ( 2206 PWs) bands (ev): -15.8327 -15.8327 -15.7722 -15.7722 -5.3536 -5.3536 -5.2791 -5.2791 -4.2126 -4.2126 -4.1698 -4.1698 -3.3893 -3.3893 -3.2662 -3.2662 6.9424 6.9424 k = 0.2353 0.2077 0.8495 ( 2202 PWs) bands (ev): -15.8625 -15.8625 -15.7416 -15.7416 -5.3893 -5.3893 -5.2403 -5.2403 -4.2338 -4.2338 -4.1484 -4.1484 -3.4527 -3.4527 -3.2067 -3.2067 6.9104 6.9104 k = 0.2279 0.2174 0.8403 ( 2200 PWs) bands (ev): -15.8919 -15.8919 -15.7110 -15.7110 -5.4237 -5.4237 -5.2007 -5.2007 -4.2550 -4.2550 -4.1272 -4.1272 -3.5170 -3.5170 -3.1488 -3.1488 6.8696 6.8696 k = 0.2206 0.2272 0.8312 ( 2200 PWs) bands (ev): -15.9209 -15.9209 -15.6802 -15.6802 -5.4569 -5.4569 -5.1603 -5.1603 -4.2761 -4.2761 -4.1060 -4.1060 -3.5822 -3.5822 -3.0926 -3.0926 6.8223 6.8223 k = 0.2132 0.2370 0.8221 ( 2206 PWs) bands (ev): -15.9494 -15.9494 -15.6494 -15.6494 -5.4888 -5.4888 -5.1192 -5.1192 -4.2970 -4.2970 -4.0850 -4.0850 -3.6482 -3.6482 -3.0384 -3.0384 6.7705 6.7705 k = 0.2059 0.2467 0.8130 ( 2206 PWs) bands (ev): -15.9775 -15.9775 -15.6188 -15.6188 -5.5193 -5.5193 -5.0775 -5.0775 -4.3178 -4.3178 -4.0642 -4.0642 -3.7145 -3.7145 -2.9860 -2.9860 6.7161 6.7161 k = 0.1985 0.2565 0.8039 ( 2206 PWs) bands (ev): -16.0049 -16.0049 -15.5882 -15.5882 -5.5484 -5.5484 -5.0354 -5.0354 -4.3384 -4.3384 -4.0436 -4.0436 -3.7811 -3.7811 -2.9357 -2.9357 6.6603 6.6603 k = 0.1912 0.2663 0.7947 ( 2208 PWs) bands (ev): -16.0317 -16.0317 -15.5579 -15.5579 -5.5760 -5.5760 -4.9928 -4.9928 -4.3588 -4.3588 -4.0233 -4.0233 -3.8478 -3.8478 -2.8875 -2.8875 6.6042 6.6042 k = 0.1838 0.2761 0.7856 ( 2210 PWs) bands (ev): -16.0579 -16.0579 -15.5278 -15.5278 -5.6019 -5.6019 -4.9500 -4.9500 -4.3791 -4.3791 -4.0035 -4.0035 -3.9142 -3.9142 -2.8416 -2.8416 6.5484 6.5484 k = 0.1765 0.2858 0.7765 ( 2206 PWs) bands (ev): -16.0833 -16.0833 -15.4981 -15.4981 -5.6263 -5.6263 -4.9071 -4.9071 -4.3992 -4.3992 -3.9872 -3.9872 -3.9771 -3.9771 -2.7979 -2.7979 6.4935 6.4935 k = 0.1691 0.2956 0.7674 ( 2204 PWs) bands (ev): -16.1080 -16.1080 -15.4688 -15.4688 -5.6490 -5.6490 -4.8641 -4.8641 -4.4193 -4.4193 -4.0464 -4.0464 -3.9641 -3.9641 -2.7566 -2.7566 6.4398 6.4398 k = 0.1618 0.3054 0.7583 ( 2204 PWs) bands (ev): -16.1319 -16.1319 -15.4400 -15.4400 -5.6700 -5.6700 -4.8212 -4.8212 -4.4395 -4.4395 -4.1108 -4.1108 -3.9454 -3.9454 -2.7176 -2.7176 6.3877 6.3877 k = 0.1544 0.3151 0.7492 ( 2204 PWs) bands (ev): -16.1550 -16.1550 -15.4119 -15.4119 -5.6894 -5.6894 -4.7786 -4.7786 -4.4601 -4.4601 -4.1737 -4.1737 -3.9271 -3.9271 -2.6811 -2.6811 6.3373 6.3373 k = 0.1471 0.3249 0.7400 ( 2206 PWs) bands (ev): -16.1773 -16.1773 -15.3843 -15.3843 -5.7069 -5.7069 -4.7364 -4.7364 -4.4814 -4.4814 -4.2346 -4.2346 -3.9094 -3.9094 -2.6471 -2.6471 6.2889 6.2889 k = 0.1397 0.3347 0.7309 ( 2208 PWs) bands (ev): -16.1986 -16.1986 -15.3575 -15.3575 -5.7227 -5.7227 -4.6947 -4.6947 -4.5042 -4.5042 -4.2925 -4.2925 -3.8922 -3.8922 -2.6154 -2.6154 6.2424 6.2424 k = 0.1324 0.3445 0.7218 ( 2206 PWs) bands (ev): -16.2191 -16.2191 -15.3315 -15.3315 -5.7367 -5.7367 -4.6537 -4.6537 -4.5295 -4.5295 -4.3461 -4.3461 -3.8757 -3.8757 -2.5861 -2.5861 6.1982 6.1982 k = 0.1250 0.3542 0.7127 ( 2210 PWs) bands (ev): -16.2386 -16.2386 -15.3064 -15.3064 -5.7489 -5.7489 -4.6136 -4.6136 -4.5587 -4.5587 -4.3938 -4.3938 -3.8598 -3.8598 -2.5592 -2.5592 6.1561 6.1561 k = 0.1176 0.3640 0.7036 ( 2208 PWs) bands (ev): -16.2571 -16.2571 -15.2822 -15.2822 -5.7593 -5.7593 -4.5945 -4.5945 -4.5733 -4.5733 -4.4339 -4.4339 -3.8445 -3.8445 -2.5346 -2.5346 6.1162 6.1162 k = 0.1103 0.3738 0.6944 ( 2210 PWs) bands (ev): -16.2746 -16.2746 -15.2591 -15.2591 -5.7680 -5.7680 -4.6342 -4.6342 -4.5359 -4.5359 -4.4661 -4.4661 -3.8300 -3.8300 -2.5123 -2.5123 6.0787 6.0787 k = 0.1029 0.3836 0.6853 ( 2214 PWs) bands (ev): -16.2911 -16.2911 -15.2371 -15.2371 -5.7749 -5.7749 -4.6786 -4.6786 -4.5001 -4.5001 -4.4907 -4.4907 -3.8163 -3.8163 -2.4923 -2.4923 6.0435 6.0435 k = 0.0956 0.3933 0.6762 ( 2216 PWs) bands (ev): -16.3066 -16.3066 -15.2163 -15.2163 -5.7802 -5.7802 -4.7252 -4.7252 -4.5125 -4.5125 -4.4636 -4.4636 -3.8033 -3.8033 -2.4743 -2.4743 6.0107 6.0107 k = 0.0882 0.4031 0.6671 ( 2218 PWs) bands (ev): -16.3210 -16.3210 -15.1966 -15.1966 -5.7838 -5.7838 -4.7723 -4.7723 -4.5294 -4.5294 -4.4301 -4.4301 -3.7912 -3.7912 -2.4583 -2.4583 5.9803 5.9803 k = 0.0809 0.4129 0.6580 ( 2218 PWs) bands (ev): -16.3343 -16.3343 -15.1784 -15.1784 -5.7859 -5.7859 -4.8188 -4.8188 -4.5437 -4.5437 -4.3983 -4.3983 -3.7800 -3.7800 -2.4442 -2.4442 5.9522 5.9522 k = 0.0735 0.4226 0.6488 ( 2216 PWs) bands (ev): -16.3465 -16.3465 -15.1614 -15.1614 -5.7865 -5.7865 -4.8636 -4.8636 -4.5561 -4.5561 -4.3686 -4.3686 -3.7696 -3.7696 -2.4318 -2.4318 5.9266 5.9266 k = 0.0662 0.4324 0.6397 ( 2216 PWs) bands (ev): -16.3576 -16.3576 -15.1459 -15.1459 -5.7860 -5.7860 -4.9063 -4.9063 -4.5668 -4.5668 -4.3410 -4.3410 -3.7601 -3.7601 -2.4212 -2.4212 5.9034 5.9034 k = 0.0588 0.4422 0.6306 ( 2214 PWs) bands (ev): -16.3675 -16.3675 -15.1319 -15.1319 -5.7843 -5.7843 -4.9462 -4.9462 -4.5762 -4.5762 -4.3158 -4.3158 -3.7516 -3.7516 -2.4120 -2.4120 5.8826 5.8826 k = 0.0515 0.4520 0.6215 ( 2214 PWs) bands (ev): -16.3764 -16.3764 -15.1194 -15.1194 -5.7818 -5.7818 -4.9829 -4.9829 -4.5843 -4.5843 -4.2931 -4.2931 -3.7440 -3.7440 -2.4043 -2.4043 5.8643 5.8643 k = 0.0441 0.4617 0.6124 ( 2214 PWs) bands (ev): -16.3840 -16.3840 -15.1085 -15.1085 -5.7787 -5.7787 -5.0160 -5.0160 -4.5912 -4.5912 -4.2731 -4.2731 -3.7373 -3.7373 -2.3980 -2.3980 5.8484 5.8484 k = 0.0368 0.4715 0.6033 ( 2216 PWs) bands (ev): -16.3905 -16.3905 -15.0992 -15.0992 -5.7753 -5.7753 -5.0449 -5.0449 -4.5969 -4.5969 -4.2559 -4.2559 -3.7317 -3.7317 -2.3928 -2.3928 5.8349 5.8349 k = 0.0294 0.4813 0.5941 ( 2210 PWs) bands (ev): -16.3958 -16.3958 -15.0915 -15.0915 -5.7719 -5.7719 -5.0694 -5.0694 -4.6016 -4.6016 -4.2416 -4.2416 -3.7271 -3.7271 -2.3887 -2.3887 5.8239 5.8239 k = 0.0221 0.4910 0.5850 ( 2210 PWs) bands (ev): -16.4000 -16.4000 -15.0855 -15.0855 -5.7688 -5.7688 -5.0890 -5.0890 -4.6052 -4.6052 -4.2304 -4.2304 -3.7235 -3.7235 -2.3856 -2.3856 5.8154 5.8154 k = 0.0147 0.5008 0.5759 ( 2212 PWs) bands (ev): -16.4030 -16.4030 -15.0812 -15.0812 -5.7663 -5.7663 -5.1032 -5.1032 -4.6078 -4.6078 -4.2223 -4.2223 -3.7209 -3.7209 -2.3834 -2.3834 5.8092 5.8092 k = 0.0074 0.5106 0.5668 ( 2212 PWs) bands (ev): -16.4048 -16.4048 -15.0786 -15.0786 -5.7647 -5.7647 -5.1119 -5.1119 -4.6094 -4.6094 -4.2174 -4.2174 -3.7194 -3.7194 -2.3822 -2.3822 5.8056 5.8056 k = 0.0000 0.5204 0.5577 ( 2216 PWs) bands (ev): -16.4053 -16.4053 -15.0778 -15.0778 -5.7641 -5.7641 -5.1149 -5.1149 -4.6099 -4.6099 -4.2158 -4.2158 -3.7189 -3.7189 -2.3818 -2.3818 5.8043 5.8043 k = 0.0000 0.5204 0.5577 ( 2216 PWs) bands (ev): -16.4053 -16.4053 -15.0778 -15.0778 -5.7641 -5.7641 -5.1149 -5.1149 -4.6099 -4.6099 -4.2158 -4.2158 -3.7189 -3.7189 -2.3818 -2.3818 5.8043 5.8043 k = 0.0137 0.5259 0.5525 ( 2216 PWs) bands (ev): -16.4054 -16.4054 -15.0778 -15.0778 -5.7642 -5.7642 -5.1146 -5.1146 -4.6105 -4.6105 -4.2157 -4.2157 -3.7186 -3.7186 -2.3818 -2.3818 5.8053 5.8053 k = 0.0273 0.5314 0.5474 ( 2208 PWs) bands (ev): -16.4054 -16.4054 -15.0779 -15.0779 -5.7645 -5.7645 -5.1138 -5.1138 -4.6123 -4.6123 -4.2152 -4.2152 -3.7177 -3.7177 -2.3816 -2.3816 5.8081 5.8081 k = 0.0410 0.5369 0.5423 ( 2208 PWs) bands (ev): -16.4055 -16.4055 -15.0779 -15.0779 -5.7650 -5.7650 -5.1125 -5.1125 -4.6153 -4.6153 -4.2145 -4.2145 -3.7164 -3.7164 -2.3812 -2.3812 5.8126 5.8126 k = 0.0546 0.5423 0.5371 ( 2204 PWs) bands (ev): -16.4056 -16.4056 -15.0781 -15.0781 -5.7657 -5.7657 -5.1107 -5.1107 -4.6194 -4.6194 -4.2135 -4.2135 -3.7146 -3.7146 -2.3808 -2.3808 5.8187 5.8187 k = 0.0683 0.5478 0.5320 ( 2202 PWs) bands (ev): -16.4057 -16.4057 -15.0782 -15.0782 -5.7666 -5.7666 -5.1084 -5.1084 -4.6246 -4.6246 -4.2123 -4.2123 -3.7123 -3.7123 -2.3802 -2.3802 5.8262 5.8262 k = 0.0820 0.5533 0.5269 ( 2202 PWs) bands (ev): -16.4059 -16.4059 -15.0784 -15.0784 -5.7677 -5.7677 -5.1056 -5.1056 -4.6309 -4.6309 -4.2108 -4.2108 -3.7097 -3.7097 -2.3796 -2.3796 5.8348 5.8348 k = 0.0956 0.5588 0.5218 ( 2200 PWs) bands (ev): -16.4061 -16.4061 -15.0787 -15.0787 -5.7689 -5.7689 -5.1023 -5.1023 -4.6381 -4.6381 -4.2090 -4.2090 -3.7067 -3.7067 -2.3788 -2.3788 5.8442 5.8442 k = 0.1093 0.5643 0.5166 ( 2208 PWs) bands (ev): -16.4064 -16.4064 -15.0789 -15.0789 -5.7704 -5.7704 -5.0985 -5.0985 -4.6462 -4.6462 -4.2070 -4.2070 -3.7034 -3.7034 -2.3779 -2.3779 5.8541 5.8541 k = 0.1230 0.5698 0.5115 ( 2207 PWs) bands (ev): -16.4067 -16.4067 -15.0792 -15.0792 -5.7720 -5.7720 -5.0943 -5.0943 -4.6549 -4.6549 -4.2048 -4.2048 -3.6998 -3.6998 -2.3769 -2.3769 5.8639 5.8639 k = 0.1366 0.5753 0.5064 ( 2209 PWs) bands (ev): -16.4071 -16.4071 -15.0795 -15.0795 -5.7737 -5.7737 -5.0896 -5.0896 -4.6643 -4.6643 -4.2022 -4.2022 -3.6961 -3.6961 -2.3758 -2.3758 5.8732 5.8732 k = 0.1503 0.5808 0.5013 ( 2210 PWs) bands (ev): -16.4075 -16.4075 -15.0798 -15.0798 -5.7757 -5.7757 -5.0844 -5.0844 -4.6742 -4.6742 -4.1995 -4.1995 -3.6923 -3.6923 -2.3746 -2.3746 5.8817 5.8817 k = 0.1639 0.5863 0.4961 ( 2210 PWs) bands (ev): -16.4080 -16.4080 -15.0802 -15.0802 -5.7777 -5.7777 -5.0789 -5.0789 -4.6845 -4.6845 -4.1965 -4.1965 -3.6884 -3.6884 -2.3733 -2.3733 5.8890 5.8890 k = 0.1776 0.5918 0.4910 ( 2208 PWs) bands (ev): -16.4086 -16.4086 -15.0805 -15.0805 -5.7798 -5.7798 -5.0730 -5.0730 -4.6950 -4.6950 -4.1933 -4.1933 -3.6845 -3.6845 -2.3718 -2.3718 5.8945 5.8945 k = 0.1913 0.5973 0.4859 ( 2213 PWs) bands (ev): -16.4092 -16.4092 -15.0809 -15.0809 -5.7822 -5.7822 -5.0666 -5.0666 -4.7057 -4.7057 -4.1900 -4.1900 -3.6806 -3.6806 -2.3704 -2.3704 5.8981 5.8981 k = 0.2049 0.6028 0.4807 ( 2215 PWs) bands (ev): -16.4099 -16.4099 -15.0813 -15.0813 -5.7846 -5.7846 -5.0600 -5.0600 -4.7164 -4.7164 -4.1864 -4.1864 -3.6769 -3.6769 -2.3687 -2.3687 5.8993 5.8993 k = 0.2186 0.6083 0.4756 ( 2215 PWs) bands (ev): -16.4107 -16.4107 -15.0816 -15.0816 -5.7871 -5.7871 -5.0531 -5.0531 -4.7269 -4.7269 -4.1827 -4.1827 -3.6733 -3.6733 -2.3670 -2.3670 5.8981 5.8981 k = 0.2323 0.6138 0.4705 ( 2213 PWs) bands (ev): -16.4116 -16.4116 -15.0820 -15.0820 -5.7897 -5.7897 -5.0458 -5.0458 -4.7371 -4.7371 -4.1787 -4.1787 -3.6699 -3.6699 -2.3652 -2.3652 5.8941 5.8941 k = 0.2459 0.6193 0.4654 ( 2205 PWs) bands (ev): -16.4125 -16.4125 -15.0824 -15.0824 -5.7924 -5.7924 -5.0384 -5.0384 -4.7469 -4.7469 -4.1746 -4.1746 -3.6667 -3.6667 -2.3633 -2.3633 5.8873 5.8873 k = 0.2596 0.6248 0.4602 ( 2208 PWs) bands (ev): -16.4136 -16.4136 -15.0828 -15.0828 -5.7952 -5.7952 -5.0308 -5.0308 -4.7562 -4.7562 -4.1704 -4.1704 -3.6638 -3.6638 -2.3614 -2.3614 5.8775 5.8775 k = 0.2732 0.6303 0.4551 ( 2203 PWs) bands (ev): -16.4148 -16.4148 -15.0831 -15.0831 -5.7980 -5.7980 -5.0231 -5.0231 -4.7648 -4.7648 -4.1660 -4.1660 -3.6612 -3.6612 -2.3594 -2.3594 5.8647 5.8647 k = 0.2869 0.6358 0.4500 ( 2199 PWs) bands (ev): -16.4161 -16.4161 -15.0834 -15.0834 -5.8009 -5.8009 -5.0154 -5.0154 -4.7725 -4.7725 -4.1615 -4.1615 -3.6589 -3.6589 -2.3572 -2.3572 5.8487 5.8487 k = 0.3006 0.6413 0.4449 ( 2197 PWs) bands (ev): -16.4175 -16.4175 -15.0838 -15.0838 -5.8038 -5.8038 -5.0078 -5.0078 -4.7793 -4.7793 -4.1569 -4.1569 -3.6570 -3.6570 -2.3550 -2.3550 5.8295 5.8295 k = 0.3006 0.6413 0.4449 ( 2197 PWs) bands (ev): -16.4175 -16.4175 -15.0838 -15.0838 -5.8038 -5.8038 -5.0078 -5.0078 -4.7793 -4.7793 -4.1569 -4.1569 -3.6570 -3.6570 -2.3550 -2.3550 5.8295 5.8295 k = 0.3061 0.6339 0.4325 ( 2209 PWs) bands (ev): -16.4212 -16.4212 -15.0845 -15.0845 -5.8112 -5.8112 -4.9886 -4.9886 -4.7947 -4.7947 -4.1453 -4.1453 -3.6531 -3.6531 -2.3496 -2.3496 5.7805 5.7805 k = 0.3117 0.6265 0.4201 ( 2209 PWs) bands (ev): -16.4254 -16.4254 -15.0853 -15.0853 -5.8190 -5.8190 -4.9676 -4.9676 -4.8103 -4.8103 -4.1326 -4.1326 -3.6493 -3.6493 -2.3437 -2.3437 5.7336 5.7336 k = 0.3172 0.6192 0.4078 ( 2209 PWs) bands (ev): -16.4299 -16.4299 -15.0860 -15.0860 -5.8272 -5.8272 -4.9448 -4.9448 -4.8261 -4.8261 -4.1191 -4.1191 -3.6457 -3.6457 -2.3374 -2.3374 5.6889 5.6889 k = 0.3227 0.6118 0.3954 ( 2209 PWs) bands (ev): -16.4348 -16.4348 -15.0868 -15.0868 -5.8358 -5.8358 -4.9203 -4.9203 -4.8419 -4.8419 -4.1048 -4.1048 -3.6423 -3.6423 -2.3308 -2.3308 5.6462 5.6462 k = 0.3283 0.6044 0.3831 ( 2201 PWs) bands (ev): -16.4400 -16.4400 -15.0876 -15.0876 -5.8446 -5.8446 -4.8944 -4.8944 -4.8575 -4.8575 -4.0898 -4.0898 -3.6390 -3.6390 -2.3239 -2.3239 5.6055 5.6055 k = 0.3338 0.5971 0.3707 ( 2201 PWs) bands (ev): -16.4455 -16.4455 -15.0884 -15.0884 -5.8539 -5.8539 -4.8770 -4.8770 -4.8633 -4.8633 -4.0741 -4.0741 -3.6359 -3.6359 -2.3167 -2.3167 5.5668 5.5668 k = 0.3393 0.5897 0.3584 ( 2203 PWs) bands (ev): -16.4512 -16.4512 -15.0893 -15.0893 -5.8635 -5.8635 -4.8909 -4.8909 -4.8362 -4.8362 -4.0581 -4.0581 -3.6331 -3.6331 -2.3093 -2.3093 5.5300 5.5300 k = 0.3449 0.5824 0.3460 ( 2199 PWs) bands (ev): -16.4572 -16.4572 -15.0902 -15.0902 -5.8732 -5.8732 -4.9067 -4.9067 -4.8057 -4.8057 -4.0416 -4.0416 -3.6303 -3.6303 -2.3017 -2.3017 5.4950 5.4950 k = 0.3504 0.5750 0.3336 ( 2199 PWs) bands (ev): -16.4633 -16.4633 -15.0911 -15.0911 -5.8830 -5.8830 -4.9226 -4.9226 -4.7740 -4.7740 -4.0249 -4.0249 -3.6277 -3.6277 -2.2939 -2.2939 5.4617 5.4617 k = 0.3560 0.5676 0.3213 ( 2207 PWs) bands (ev): -16.4696 -16.4696 -15.0920 -15.0920 -5.8930 -5.8930 -4.9385 -4.9385 -4.7411 -4.7411 -4.0080 -4.0080 -3.6253 -3.6253 -2.2861 -2.2861 5.4301 5.4301 k = 0.3615 0.5603 0.3089 ( 2207 PWs) bands (ev): -16.4760 -16.4760 -15.0929 -15.0929 -5.9031 -5.9031 -4.9541 -4.9541 -4.7070 -4.7070 -3.9910 -3.9910 -3.6230 -3.6230 -2.2782 -2.2782 5.4002 5.4002 k = 0.3670 0.5529 0.2966 ( 2207 PWs) bands (ev): -16.4825 -16.4825 -15.0938 -15.0938 -5.9131 -5.9131 -4.9695 -4.9695 -4.6720 -4.6720 -3.9740 -3.9740 -3.6209 -3.6209 -2.2702 -2.2702 5.3718 5.3718 k = 0.3726 0.5455 0.2842 ( 2207 PWs) bands (ev): -16.4890 -16.4890 -15.0948 -15.0948 -5.9232 -5.9232 -4.9847 -4.9847 -4.6362 -4.6362 -3.9573 -3.9573 -3.6190 -3.6190 -2.2623 -2.2623 5.3451 5.3451 k = 0.3781 0.5382 0.2719 ( 2203 PWs) bands (ev): -16.4955 -16.4955 -15.0957 -15.0957 -5.9331 -5.9331 -4.9995 -4.9995 -4.5997 -4.5997 -3.9407 -3.9407 -3.6172 -3.6172 -2.2544 -2.2544 5.3198 5.3198 k = 0.3837 0.5308 0.2595 ( 2203 PWs) bands (ev): -16.5020 -16.5020 -15.0967 -15.0967 -5.9430 -5.9430 -5.0140 -5.0140 -4.5626 -4.5626 -3.9247 -3.9247 -3.6155 -3.6155 -2.2465 -2.2465 5.2959 5.2959 k = 0.3892 0.5235 0.2471 ( 2203 PWs) bands (ev): -16.5085 -16.5085 -15.0977 -15.0977 -5.9527 -5.9527 -5.0281 -5.0281 -4.5251 -4.5251 -3.9091 -3.9091 -3.6140 -3.6140 -2.2388 -2.2388 5.2735 5.2735 k = 0.3947 0.5161 0.2348 ( 2203 PWs) bands (ev): -16.5148 -16.5148 -15.0986 -15.0986 -5.9623 -5.9623 -5.0418 -5.0418 -4.4873 -4.4873 -3.8942 -3.8942 -3.6126 -3.6126 -2.2313 -2.2313 5.2524 5.2524 k = 0.4003 0.5087 0.2224 ( 2205 PWs) bands (ev): -16.5210 -16.5210 -15.0996 -15.0996 -5.9715 -5.9715 -5.0550 -5.0550 -4.4494 -4.4494 -3.8800 -3.8800 -3.6114 -3.6114 -2.2241 -2.2241 5.2326 5.2326 k = 0.4058 0.5014 0.2101 ( 2205 PWs) bands (ev): -16.5271 -16.5271 -15.1005 -15.1005 -5.9806 -5.9806 -5.0677 -5.0677 -4.4114 -4.4114 -3.8668 -3.8668 -3.6102 -3.6102 -2.2170 -2.2170 5.2141 5.2141 k = 0.4114 0.4940 0.1977 ( 2205 PWs) bands (ev): -16.5330 -16.5330 -15.1015 -15.1015 -5.9893 -5.9893 -5.0799 -5.0799 -4.3736 -4.3736 -3.8545 -3.8545 -3.6092 -3.6092 -2.2101 -2.2101 5.1969 5.1969 k = 0.4169 0.4866 0.1854 ( 2211 PWs) bands (ev): -16.5387 -16.5387 -15.1024 -15.1024 -5.9977 -5.9977 -5.0915 -5.0915 -4.3360 -4.3360 -3.8433 -3.8433 -3.6083 -3.6083 -2.2037 -2.2037 5.1808 5.1808 k = 0.4224 0.4793 0.1730 ( 2211 PWs) bands (ev): -16.5441 -16.5441 -15.1033 -15.1033 -6.0056 -6.0056 -5.1025 -5.1025 -4.2990 -4.2990 -3.8335 -3.8335 -3.6074 -3.6074 -2.1974 -2.1974 5.1660 5.1660 k = 0.4280 0.4719 0.1606 ( 2211 PWs) bands (ev): -16.5493 -16.5493 -15.1041 -15.1041 -6.0132 -6.0132 -5.1129 -5.1129 -4.2625 -4.2625 -3.8249 -3.8249 -3.6067 -3.6067 -2.1915 -2.1915 5.1522 5.1522 k = 0.4335 0.4646 0.1483 ( 2215 PWs) bands (ev): -16.5542 -16.5542 -15.1049 -15.1049 -6.0203 -6.0203 -5.1226 -5.1226 -4.2268 -4.2268 -3.8179 -3.8179 -3.6061 -3.6061 -2.1859 -2.1859 5.1396 5.1396 k = 0.4391 0.4572 0.1359 ( 2211 PWs) bands (ev): -16.5587 -16.5587 -15.1057 -15.1057 -6.0270 -6.0270 -5.1316 -5.1316 -4.1919 -4.1919 -3.8123 -3.8123 -3.6054 -3.6054 -2.1807 -2.1807 5.1282 5.1282 k = 0.4446 0.4498 0.1236 ( 2211 PWs) bands (ev): -16.5630 -16.5630 -15.1064 -15.1064 -6.0331 -6.0331 -5.1399 -5.1399 -4.1581 -4.1581 -3.8083 -3.8083 -3.6049 -3.6049 -2.1758 -2.1758 5.1178 5.1178 k = 0.4501 0.4425 0.1112 ( 2219 PWs) bands (ev): -16.5669 -16.5669 -15.1071 -15.1071 -6.0389 -6.0389 -5.1475 -5.1475 -4.1255 -4.1255 -3.8060 -3.8060 -3.6046 -3.6046 -2.1715 -2.1715 5.1084 5.1084 k = 0.4557 0.4351 0.0989 ( 2219 PWs) bands (ev): -16.5704 -16.5704 -15.1077 -15.1077 -6.0440 -6.0440 -5.1544 -5.1544 -4.0943 -4.0943 -3.8053 -3.8053 -3.6043 -3.6043 -2.1675 -2.1675 5.1000 5.1000 k = 0.4612 0.4277 0.0865 ( 2215 PWs) bands (ev): -16.5736 -16.5736 -15.1083 -15.1083 -6.0485 -6.0485 -5.1605 -5.1605 -4.0647 -4.0647 -3.8063 -3.8063 -3.6040 -3.6040 -2.1639 -2.1639 5.0927 5.0927 k = 0.4668 0.4204 0.0741 ( 2211 PWs) bands (ev): -16.5764 -16.5764 -15.1088 -15.1088 -6.0525 -6.0525 -5.1658 -5.1658 -4.0368 -4.0368 -3.8089 -3.8089 -3.6037 -3.6037 -2.1607 -2.1607 5.0864 5.0864 k = 0.4723 0.4130 0.0618 ( 2216 PWs) bands (ev): -16.5787 -16.5787 -15.1092 -15.1092 -6.0558 -6.0558 -5.1703 -5.1703 -4.0112 -4.0112 -3.8132 -3.8132 -3.6035 -3.6035 -2.1581 -2.1581 5.0811 5.0811 k = 0.4778 0.4057 0.0494 ( 2216 PWs) bands (ev): -16.5807 -16.5807 -15.1095 -15.1095 -6.0586 -6.0586 -5.1740 -5.1740 -3.9878 -3.9878 -3.8187 -3.8187 -3.6033 -3.6033 -2.1559 -2.1559 5.0767 5.0767 k = 0.4834 0.3983 0.0371 ( 2218 PWs) bands (ev): -16.5822 -16.5822 -15.1098 -15.1098 -6.0608 -6.0608 -5.1769 -5.1769 -3.9675 -3.9675 -3.8251 -3.8251 -3.6032 -3.6032 -2.1542 -2.1542 5.0734 5.0734 k = 0.4889 0.3909 0.0247 ( 2210 PWs) bands (ev): -16.5833 -16.5833 -15.1100 -15.1100 -6.0623 -6.0623 -5.1790 -5.1790 -3.9510 -3.9510 -3.8315 -3.8315 -3.6029 -3.6029 -2.1530 -2.1530 5.0710 5.0710 k = 0.4945 0.3836 0.0124 ( 2210 PWs) bands (ev): -16.5839 -16.5839 -15.1101 -15.1101 -6.0633 -6.0633 -5.1802 -5.1802 -3.9398 -3.9398 -3.8366 -3.8366 -3.6028 -3.6028 -2.1524 -2.1524 5.0695 5.0695 k = 0.5000 0.3762-0.0000 ( 2214 PWs) bands (ev): -16.5842 -16.5842 -15.1102 -15.1102 -6.0636 -6.0636 -5.1806 -5.1806 -3.9359 -3.9359 -3.8386 -3.8386 -3.6028 -3.6028 -2.1522 -2.1522 5.0691 5.0691 k = 0.5000 0.3762-0.0000 ( 2214 PWs) bands (ev): -16.5842 -16.5842 -15.1102 -15.1102 -6.0636 -6.0636 -5.1806 -5.1806 -3.9359 -3.9359 -3.8386 -3.8386 -3.6028 -3.6028 -2.1522 -2.1522 5.0691 5.0691 k = 0.4875 0.3668-0.0000 ( 2218 PWs) bands (ev): -16.5842 -16.5842 -15.1101 -15.1101 -6.0635 -6.0635 -5.1798 -5.1798 -3.9359 -3.9359 -3.8387 -3.8387 -3.6032 -3.6032 -2.1522 -2.1522 5.0610 5.0610 k = 0.4750 0.3574-0.0000 ( 2230 PWs) bands (ev): -16.5845 -16.5845 -15.1100 -15.1100 -6.0632 -6.0632 -5.1774 -5.1774 -3.9359 -3.9359 -3.8387 -3.8387 -3.6046 -3.6046 -2.1523 -2.1523 5.0373 5.0373 k = 0.4625 0.3480-0.0000 ( 2230 PWs) bands (ev): -16.5849 -16.5849 -15.1097 -15.1097 -6.0627 -6.0627 -5.1734 -5.1734 -3.9358 -3.9358 -3.8387 -3.8387 -3.6065 -3.6065 -2.1524 -2.1524 4.9996 4.9996 k = 0.4500 0.3386-0.0000 ( 2226 PWs) bands (ev): -16.5855 -16.5855 -15.1094 -15.1094 -6.0619 -6.0619 -5.1677 -5.1677 -3.9356 -3.9356 -3.8386 -3.8386 -3.6092 -3.6092 -2.1524 -2.1524 4.9499 4.9499 k = 0.4375 0.3292-0.0000 ( 2212 PWs) bands (ev): -16.5863 -16.5863 -15.1090 -15.1090 -6.0610 -6.0610 -5.1604 -5.1604 -3.9352 -3.9352 -3.8383 -3.8383 -3.6127 -3.6127 -2.1524 -2.1524 4.8905 4.8905 k = 0.4250 0.3198-0.0000 ( 2208 PWs) bands (ev): -16.5872 -16.5872 -15.1084 -15.1084 -6.0597 -6.0597 -5.1517 -5.1517 -3.9349 -3.9349 -3.8381 -3.8381 -3.6169 -3.6169 -2.1526 -2.1526 4.8234 4.8234 k = 0.4125 0.3104-0.0000 ( 2200 PWs) bands (ev): -16.5883 -16.5883 -15.1078 -15.1078 -6.0584 -6.0584 -5.1414 -5.1414 -3.9345 -3.9345 -3.8379 -3.8379 -3.6218 -3.6218 -2.1527 -2.1527 4.7504 4.7504 k = 0.4000 0.3010-0.0000 ( 2200 PWs) bands (ev): -16.5896 -16.5896 -15.1071 -15.1071 -6.0568 -6.0568 -5.1298 -5.1298 -3.9342 -3.9342 -3.8377 -3.8377 -3.6274 -3.6274 -2.1530 -2.1530 4.6730 4.6730 k = 0.3875 0.2916-0.0000 ( 2194 PWs) bands (ev): -16.5909 -16.5909 -15.1064 -15.1064 -6.0551 -6.0551 -5.1166 -5.1166 -3.9338 -3.9338 -3.8374 -3.8374 -3.6336 -3.6336 -2.1532 -2.1532 4.5923 4.5923 k = 0.3750 0.2822-0.0000 ( 2194 PWs) bands (ev): -16.5924 -16.5924 -15.1055 -15.1055 -6.0533 -6.0533 -5.1022 -5.1022 -3.9333 -3.9333 -3.8371 -3.8371 -3.6404 -3.6404 -2.1535 -2.1535 4.5093 4.5093 k = 0.3625 0.2728-0.0000 ( 2202 PWs) bands (ev): -16.5940 -16.5940 -15.1046 -15.1046 -6.0513 -6.0513 -5.0865 -5.0865 -3.9329 -3.9329 -3.8369 -3.8369 -3.6478 -3.6478 -2.1539 -2.1539 4.4247 4.4247 k = 0.3500 0.2633-0.0000 ( 2202 PWs) bands (ev): -16.5958 -16.5958 -15.1036 -15.1036 -6.0491 -6.0491 -5.0697 -5.0697 -3.9324 -3.9324 -3.8366 -3.8366 -3.6557 -3.6557 -2.1542 -2.1542 4.3392 4.3392 k = 0.3375 0.2539-0.0000 ( 2194 PWs) bands (ev): -16.5976 -16.5976 -15.1026 -15.1026 -6.0468 -6.0468 -5.0517 -5.0517 -3.9317 -3.9317 -3.8362 -3.8362 -3.6640 -3.6640 -2.1546 -2.1546 4.2534 4.2534 k = 0.3250 0.2445-0.0000 ( 2194 PWs) bands (ev): -16.5995 -16.5995 -15.1015 -15.1015 -6.0444 -6.0444 -5.0327 -5.0327 -3.9311 -3.9311 -3.8359 -3.8359 -3.6727 -3.6727 -2.1550 -2.1550 4.1677 4.1677 k = 0.3125 0.2351-0.0000 ( 2192 PWs) bands (ev): -16.6015 -16.6015 -15.1003 -15.1003 -6.0419 -6.0419 -5.0128 -5.0128 -3.9305 -3.9305 -3.8355 -3.8355 -3.6817 -3.6817 -2.1554 -2.1554 4.0823 4.0823 k = 0.3000 0.2257-0.0000 ( 2194 PWs) bands (ev): -16.6036 -16.6036 -15.0992 -15.0992 -6.0393 -6.0393 -4.9922 -4.9922 -3.9299 -3.9299 -3.8351 -3.8351 -3.6910 -3.6910 -2.1559 -2.1559 3.9978 3.9978 k = 0.2875 0.2163-0.0000 ( 2194 PWs) bands (ev): -16.6057 -16.6057 -15.0980 -15.0980 -6.0366 -6.0366 -4.9708 -4.9708 -3.9293 -3.9293 -3.8348 -3.8348 -3.7005 -3.7005 -2.1563 -2.1563 3.9144 3.9144 k = 0.2750 0.2069-0.0000 ( 2194 PWs) bands (ev): -16.6079 -16.6079 -15.0967 -15.0967 -6.0339 -6.0339 -4.9488 -4.9488 -3.9286 -3.9286 -3.8345 -3.8345 -3.7102 -3.7102 -2.1567 -2.1567 3.8323 3.8323 k = 0.2625 0.1975-0.0000 ( 2192 PWs) bands (ev): -16.6101 -16.6101 -15.0955 -15.0955 -6.0312 -6.0312 -4.9264 -4.9264 -3.9279 -3.9279 -3.8342 -3.8342 -3.7199 -3.7199 -2.1572 -2.1572 3.7518 3.7518 k = 0.2500 0.1881-0.0000 ( 2196 PWs) bands (ev): -16.6122 -16.6122 -15.0942 -15.0942 -6.0284 -6.0284 -4.9037 -4.9037 -3.9273 -3.9273 -3.8339 -3.8339 -3.7298 -3.7298 -2.1576 -2.1576 3.6732 3.6732 k = 0.2375 0.1787-0.0000 ( 2196 PWs) bands (ev): -16.6144 -16.6144 -15.0930 -15.0930 -6.0256 -6.0256 -4.8807 -4.8807 -3.9266 -3.9266 -3.8336 -3.8336 -3.7395 -3.7395 -2.1581 -2.1581 3.5968 3.5968 k = 0.2250 0.1693-0.0000 ( 2192 PWs) bands (ev): -16.6166 -16.6166 -15.0917 -15.0917 -6.0228 -6.0228 -4.8577 -4.8577 -3.9259 -3.9259 -3.8334 -3.8334 -3.7491 -3.7491 -2.1585 -2.1585 3.5227 3.5227 k = 0.2125 0.1599-0.0000 ( 2188 PWs) bands (ev): -16.6187 -16.6187 -15.0905 -15.0905 -6.0201 -6.0201 -4.8347 -4.8347 -3.9252 -3.9252 -3.8332 -3.8332 -3.7587 -3.7587 -2.1589 -2.1589 3.4511 3.4511 k = 0.2000 0.1505-0.0000 ( 2172 PWs) bands (ev): -16.6208 -16.6208 -15.0893 -15.0893 -6.0173 -6.0173 -4.8119 -4.8119 -3.9244 -3.9244 -3.8329 -3.8329 -3.7679 -3.7679 -2.1593 -2.1593 3.3823 3.3823 k = 0.1875 0.1411-0.0000 ( 2172 PWs) bands (ev): -16.6229 -16.6229 -15.0881 -15.0881 -6.0147 -6.0147 -4.7896 -4.7896 -3.9237 -3.9237 -3.8328 -3.8328 -3.7769 -3.7769 -2.1597 -2.1597 3.3165 3.3165 k = 0.1750 0.1317-0.0000 ( 2172 PWs) bands (ev): -16.6249 -16.6249 -15.0869 -15.0869 -6.0122 -6.0122 -4.7678 -4.7678 -3.9229 -3.9229 -3.8328 -3.8328 -3.7857 -3.7857 -2.1602 -2.1602 3.2538 3.2538 k = 0.1625 0.1223-0.0000 ( 2178 PWs) bands (ev): -16.6268 -16.6268 -15.0858 -15.0858 -6.0098 -6.0098 -4.7466 -4.7466 -3.9222 -3.9222 -3.8329 -3.8329 -3.7941 -3.7941 -2.1606 -2.1606 3.1944 3.1944 k = 0.1500 0.1129-0.0000 ( 2178 PWs) bands (ev): -16.6286 -16.6286 -15.0848 -15.0848 -6.0075 -6.0075 -4.7263 -4.7263 -3.9216 -3.9216 -3.8331 -3.8331 -3.8019 -3.8019 -2.1610 -2.1610 3.1387 3.1387 k = 0.1375 0.1035-0.0000 ( 2183 PWs) bands (ev): -16.6303 -16.6303 -15.0838 -15.0838 -6.0053 -6.0053 -4.7070 -4.7070 -3.9210 -3.9210 -3.8336 -3.8336 -3.8090 -3.8090 -2.1614 -2.1614 3.0866 3.0866 k = 0.1250 0.0941-0.0000 ( 2183 PWs) bands (ev): -16.6319 -16.6319 -15.0829 -15.0829 -6.0032 -6.0032 -4.6888 -4.6888 -3.9203 -3.9203 -3.8344 -3.8344 -3.8154 -3.8154 -2.1617 -2.1617 3.0384 3.0384 k = 0.1125 0.0846-0.0000 ( 2185 PWs) bands (ev): -16.6333 -16.6333 -15.0820 -15.0820 -6.0013 -6.0013 -4.6718 -4.6718 -3.9197 -3.9197 -3.8359 -3.8359 -3.8206 -3.8206 -2.1620 -2.1620 2.9943 2.9943 k = 0.1000 0.0752-0.0000 ( 2189 PWs) bands (ev): -16.6347 -16.6347 -15.0812 -15.0812 -5.9996 -5.9996 -4.6562 -4.6562 -3.9191 -3.9191 -3.8383 -3.8383 -3.8243 -3.8243 -2.1624 -2.1624 2.9543 2.9543 k = 0.0875 0.0658-0.0000 ( 2193 PWs) bands (ev): -16.6359 -16.6359 -15.0805 -15.0805 -5.9980 -5.9980 -4.6422 -4.6422 -3.9186 -3.9186 -3.8416 -3.8416 -3.8265 -3.8265 -2.1626 -2.1626 2.9188 2.9188 k = 0.0750 0.0564-0.0000 ( 2191 PWs) bands (ev): -16.6370 -16.6370 -15.0799 -15.0799 -5.9966 -5.9966 -4.6298 -4.6298 -3.9180 -3.9180 -3.8452 -3.8452 -3.8277 -3.8277 -2.1629 -2.1629 2.8877 2.8877 k = 0.0625 0.0470-0.0000 ( 2195 PWs) bands (ev): -16.6379 -16.6379 -15.0794 -15.0794 -5.9955 -5.9955 -4.6191 -4.6191 -3.9176 -3.9176 -3.8487 -3.8487 -3.8284 -3.8284 -2.1631 -2.1631 2.8611 2.8611 k = 0.0500 0.0376-0.0000 ( 2193 PWs) bands (ev): -16.6386 -16.6386 -15.0789 -15.0789 -5.9945 -5.9945 -4.6102 -4.6102 -3.9171 -3.9171 -3.8517 -3.8517 -3.8288 -3.8288 -2.1632 -2.1632 2.8393 2.8393 k = 0.0375 0.0282-0.0000 ( 2185 PWs) bands (ev): -16.6392 -16.6392 -15.0786 -15.0786 -5.9937 -5.9937 -4.6032 -4.6032 -3.9167 -3.9167 -3.8542 -3.8542 -3.8290 -3.8290 -2.1633 -2.1633 2.8222 2.8222 k = 0.0250 0.0188-0.0000 ( 2185 PWs) bands (ev): -16.6396 -16.6396 -15.0783 -15.0783 -5.9931 -5.9931 -4.5981 -4.5981 -3.9165 -3.9165 -3.8560 -3.8560 -3.8292 -3.8292 -2.1634 -2.1634 2.8100 2.8100 k = 0.0125 0.0094-0.0000 ( 2181 PWs) bands (ev): -16.6399 -16.6399 -15.0782 -15.0782 -5.9928 -5.9928 -4.5949 -4.5949 -3.9163 -3.9163 -3.8571 -3.8571 -3.8293 -3.8293 -2.1634 -2.1634 2.8026 2.8026 k = 0.0000 0.0000 0.0000 ( 2181 PWs) bands (ev): -16.6400 -16.6400 -15.0781 -15.0781 -5.9927 -5.9927 -4.5939 -4.5939 -3.9162 -3.9162 -3.8575 -3.8575 -3.8293 -3.8293 -2.1635 -2.1635 2.8002 2.8002 k = 0.0000 0.0000 0.0000 ( 2181 PWs) bands (ev): -16.6400 -16.6400 -15.0781 -15.0781 -5.9927 -5.9927 -4.5939 -4.5939 -3.9162 -3.9162 -3.8575 -3.8575 -3.8293 -3.8293 -2.1635 -2.1635 2.8002 2.8002 k = 0.0074-0.0099 0.0092 ( 2181 PWs) bands (ev): -16.6393 -16.6393 -15.0792 -15.0792 -5.9909 -5.9909 -4.5934 -4.5934 -3.9158 -3.9158 -3.8583 -3.8583 -3.8298 -3.8298 -2.1653 -2.1653 2.8019 2.8019 k = 0.0148-0.0197 0.0184 ( 2187 PWs) bands (ev): -16.6373 -16.6373 -15.0823 -15.0823 -5.9857 -5.9857 -4.5920 -4.5920 -3.9145 -3.9145 -3.8607 -3.8607 -3.8314 -3.8314 -2.1708 -2.1708 2.8071 2.8071 k = 0.0222-0.0296 0.0276 ( 2187 PWs) bands (ev): -16.6339 -16.6339 -15.0875 -15.0875 -5.9768 -5.9768 -4.5895 -4.5895 -3.9122 -3.9122 -3.8646 -3.8646 -3.8340 -3.8340 -2.1799 -2.1799 2.8157 2.8157 k = 0.0296-0.0394 0.0368 ( 2187 PWs) bands (ev): -16.6293 -16.6293 -15.0948 -15.0948 -5.9645 -5.9645 -4.5861 -4.5861 -3.9090 -3.9090 -3.8702 -3.8702 -3.8376 -3.8376 -2.1926 -2.1926 2.8278 2.8278 k = 0.0371-0.0493 0.0460 ( 2179 PWs) bands (ev): -16.6232 -16.6232 -15.1040 -15.1040 -5.9487 -5.9487 -4.5818 -4.5818 -3.9049 -3.9049 -3.8773 -3.8773 -3.8422 -3.8422 -2.2085 -2.2085 2.8433 2.8433 k = 0.0445-0.0591 0.0552 ( 2183 PWs) bands (ev): -16.6159 -16.6159 -15.1153 -15.1153 -5.9295 -5.9295 -4.5765 -4.5765 -3.8999 -3.8999 -3.8860 -3.8860 -3.8479 -3.8479 -2.2281 -2.2281 2.8621 2.8621 k = 0.0519-0.0690 0.0643 ( 2187 PWs) bands (ev): -16.6073 -16.6073 -15.1285 -15.1285 -5.9071 -5.9071 -4.5702 -4.5702 -3.8966 -3.8966 -3.8936 -3.8936 -3.8547 -3.8547 -2.2510 -2.2510 2.8841 2.8841 k = 0.0593-0.0788 0.0735 ( 2185 PWs) bands (ev): -16.5973 -16.5973 -15.1435 -15.1435 -5.8814 -5.8814 -4.5630 -4.5630 -3.9082 -3.9082 -3.8870 -3.8870 -3.8625 -3.8625 -2.2770 -2.2770 2.9094 2.9094 k = 0.0667-0.0887 0.0827 ( 2185 PWs) bands (ev): -16.5861 -16.5861 -15.1604 -15.1604 -5.8526 -5.8526 -4.5549 -4.5549 -3.9214 -3.9214 -3.8795 -3.8795 -3.8711 -3.8711 -2.3060 -2.3060 2.9378 2.9378 k = 0.0741-0.0985 0.0919 ( 2181 PWs) bands (ev): -16.5736 -16.5736 -15.1790 -15.1790 -5.8207 -5.8207 -4.5458 -4.5458 -3.9361 -3.9361 -3.8820 -3.8820 -3.8699 -3.8699 -2.3377 -2.3377 2.9693 2.9693 k = 0.0815-0.1084 0.1011 ( 2183 PWs) bands (ev): -16.5598 -16.5598 -15.1993 -15.1993 -5.7859 -5.7859 -4.5360 -4.5360 -3.9522 -3.9522 -3.8931 -3.8931 -3.8604 -3.8604 -2.3721 -2.3721 3.0038 3.0038 k = 0.0889-0.1182 0.1103 ( 2183 PWs) bands (ev): -16.5448 -16.5448 -15.2212 -15.2212 -5.7484 -5.7484 -4.5252 -4.5252 -3.9697 -3.9697 -3.9056 -3.9056 -3.8499 -3.8499 -2.4090 -2.4090 3.0413 3.0413 k = 0.0964-0.1281 0.1195 ( 2183 PWs) bands (ev): -16.5285 -16.5285 -15.2447 -15.2447 -5.7081 -5.7081 -4.5135 -4.5135 -3.9885 -3.9885 -3.9194 -3.9194 -3.8384 -3.8384 -2.4482 -2.4482 3.0815 3.0815 k = 0.1038-0.1379 0.1287 ( 2179 PWs) bands (ev): -16.5110 -16.5110 -15.2695 -15.2695 -5.6653 -5.6653 -4.5009 -4.5009 -4.0085 -4.0085 -3.9345 -3.9345 -3.8259 -3.8259 -2.4895 -2.4895 3.1246 3.1246 k = 0.1112-0.1478 0.1379 ( 2179 PWs) bands (ev): -16.4924 -16.4924 -15.2957 -15.2957 -5.6202 -5.6202 -4.4876 -4.4876 -4.0297 -4.0297 -3.9511 -3.9511 -3.8125 -3.8125 -2.5325 -2.5325 3.1703 3.1703 k = 0.1186-0.1576 0.1471 ( 2181 PWs) bands (ev): -16.4725 -16.4725 -15.3231 -15.3231 -5.5729 -5.5729 -4.4735 -4.4735 -4.0521 -4.0521 -3.9692 -3.9692 -3.7981 -3.7981 -2.5772 -2.5772 3.2187 3.2187 k = 0.1260-0.1675 0.1563 ( 2181 PWs) bands (ev): -16.4516 -16.4516 -15.3517 -15.3517 -5.5236 -5.5236 -4.4585 -4.4585 -4.0755 -4.0755 -3.9888 -3.9888 -3.7827 -3.7827 -2.6233 -2.6233 3.2696 3.2696 k = 0.1334-0.1773 0.1655 ( 2181 PWs) bands (ev): -16.4295 -16.4295 -15.3814 -15.3814 -5.4723 -5.4723 -4.4429 -4.4429 -4.0999 -4.0999 -4.0101 -4.0101 -3.7664 -3.7664 -2.6704 -2.6704 3.3231 3.3231 k = 0.1408-0.1872 0.1747 ( 2179 PWs) bands (ev): -16.4063 -16.4063 -15.4120 -15.4120 -5.4194 -5.4194 -4.4265 -4.4265 -4.1252 -4.1252 -4.0332 -4.0332 -3.7490 -3.7490 -2.7185 -2.7185 3.3790 3.3790 k = 0.1482-0.1970 0.1838 ( 2177 PWs) bands (ev): -16.3820 -16.3820 -15.4435 -15.4435 -5.3651 -5.3651 -4.4093 -4.4093 -4.1514 -4.1514 -4.0580 -4.0580 -3.7307 -3.7307 -2.7671 -2.7671 3.4373 3.4373 k = 0.1557-0.2069 0.1930 ( 2177 PWs) bands (ev): -16.3567 -16.3567 -15.4758 -15.4758 -5.3093 -5.3093 -4.3916 -4.3916 -4.1784 -4.1784 -4.0848 -4.0848 -3.7112 -3.7112 -2.8161 -2.8161 3.4980 3.4980 k = 0.1631-0.2167 0.2022 ( 2179 PWs) bands (ev): -16.3304 -16.3304 -15.5087 -15.5087 -5.2526 -5.2526 -4.3732 -4.3732 -4.2060 -4.2060 -4.1136 -4.1136 -3.6908 -3.6908 -2.8653 -2.8653 3.5610 3.5610 k = 0.1705-0.2266 0.2114 ( 2179 PWs) bands (ev): -16.3032 -16.3032 -15.5423 -15.5423 -5.1949 -5.1949 -4.3543 -4.3543 -4.2343 -4.2343 -4.1445 -4.1445 -3.6693 -3.6693 -2.9144 -2.9144 3.6262 3.6262 k = 0.1779-0.2364 0.2206 ( 2187 PWs) bands (ev): -16.2750 -16.2750 -15.5763 -15.5763 -5.1366 -5.1366 -4.3348 -4.3348 -4.2633 -4.2633 -4.1775 -4.1775 -3.6465 -3.6465 -2.9632 -2.9632 3.6937 3.6937 k = 0.1853-0.2463 0.2298 ( 2191 PWs) bands (ev): -16.2460 -16.2460 -15.6108 -15.6108 -5.0779 -5.0779 -4.3148 -4.3148 -4.2927 -4.2927 -4.2127 -4.2127 -3.6226 -3.6226 -3.0113 -3.0113 3.7635 3.7635 k = 0.1927-0.2561 0.2390 ( 2177 PWs) bands (ev): -16.2161 -16.2161 -15.6455 -15.6455 -5.0188 -5.0188 -4.3225 -4.3225 -4.2944 -4.2944 -4.2499 -4.2499 -3.5973 -3.5973 -3.0586 -3.0586 3.8354 3.8354 k = 0.2001-0.2660 0.2482 ( 2181 PWs) bands (ev): -16.1854 -16.1854 -15.6805 -15.6805 -4.9598 -4.9598 -4.3528 -4.3528 -4.2910 -4.2910 -4.2722 -4.2722 -3.5709 -3.5709 -3.1050 -3.1050 3.9095 3.9095 k = 0.2075-0.2758 0.2574 ( 2185 PWs) bands (ev): -16.1540 -16.1540 -15.7157 -15.7157 -4.9011 -4.9011 -4.3833 -4.3833 -4.3323 -4.3323 -4.2516 -4.2516 -3.5430 -3.5430 -3.1502 -3.1502 3.9858 3.9858 k = 0.2150-0.2857 0.2666 ( 2195 PWs) bands (ev): -16.1219 -16.1219 -15.7509 -15.7509 -4.8429 -4.8429 -4.4142 -4.4142 -4.3766 -4.3766 -4.2299 -4.2299 -3.5138 -3.5138 -3.1943 -3.1943 4.0642 4.0642 k = 0.2224-0.2955 0.2758 ( 2195 PWs) bands (ev): -16.0891 -16.0891 -15.7861 -15.7861 -4.7854 -4.7854 -4.4454 -4.4454 -4.4228 -4.4228 -4.2078 -4.2078 -3.4831 -3.4831 -3.2369 -3.2369 4.1449 4.1449 k = 0.2298-0.3054 0.2850 ( 2193 PWs) bands (ev): -16.0557 -16.0557 -15.8212 -15.8212 -4.7288 -4.7288 -4.4786 -4.4786 -4.4692 -4.4692 -4.1855 -4.1855 -3.4509 -3.4509 -3.2780 -3.2780 4.2276 4.2276 k = 0.2372-0.3152 0.2942 ( 2189 PWs) bands (ev): -16.0219 -16.0219 -15.8561 -15.8561 -4.6733 -4.6733 -4.5243 -4.5243 -4.5051 -4.5051 -4.1628 -4.1628 -3.4171 -3.4171 -3.3175 -3.3175 4.3125 4.3125 k = 0.2446-0.3251 0.3033 ( 2189 PWs) bands (ev): -15.9875 -15.9875 -15.8909 -15.8909 -4.6193 -4.6193 -4.5764 -4.5764 -4.5363 -4.5363 -4.1400 -4.1400 -3.3818 -3.3818 -3.3555 -3.3555 4.3995 4.3995 k = 0.2520-0.3349 0.3125 ( 2185 PWs) bands (ev): -15.9527 -15.9527 -15.9253 -15.9253 -4.6306 -4.6306 -4.5718 -4.5718 -4.5621 -4.5621 -4.1169 -4.1169 -3.3919 -3.3919 -3.3449 -3.3449 4.4887 4.4887 k = 0.2594-0.3448 0.3217 ( 2195 PWs) bands (ev): -15.9593 -15.9593 -15.9176 -15.9176 -4.6866 -4.6866 -4.5984 -4.5984 -4.5154 -4.5154 -4.0939 -4.0939 -3.4269 -3.4269 -3.3065 -3.3065 4.5800 4.5800 k = 0.2668-0.3546 0.3309 ( 2200 PWs) bands (ev): -15.9929 -15.9929 -15.8822 -15.8822 -4.7439 -4.7439 -4.6287 -4.6287 -4.4665 -4.4665 -4.0708 -4.0708 -3.4602 -3.4602 -3.2664 -3.2664 4.6734 4.6734 k = 0.2743-0.3645 0.3401 ( 2204 PWs) bands (ev): -16.0260 -16.0260 -15.8466 -15.8466 -4.8024 -4.8024 -4.6586 -4.6586 -4.4196 -4.4196 -4.0477 -4.0477 -3.4920 -3.4920 -3.2248 -3.2248 4.7690 4.7690 k = 0.2817-0.3743 0.3493 ( 2204 PWs) bands (ev): -16.0586 -16.0586 -15.8109 -15.8109 -4.8617 -4.8617 -4.6882 -4.6882 -4.3747 -4.3747 -4.0247 -4.0247 -3.5225 -3.5225 -3.1817 -3.1817 4.8667 4.8667 k = 0.2891-0.3842 0.3585 ( 2212 PWs) bands (ev): -16.0905 -16.0905 -15.7751 -15.7751 -4.9219 -4.9219 -4.7174 -4.7174 -4.3321 -4.3321 -4.0018 -4.0018 -3.5515 -3.5515 -3.1373 -3.1373 4.9666 4.9666 k = 0.2965-0.3940 0.3677 ( 2216 PWs) bands (ev): -16.1218 -16.1218 -15.7394 -15.7394 -4.9824 -4.9824 -4.7460 -4.7460 -4.2916 -4.2916 -3.9790 -3.9790 -3.5792 -3.5792 -3.0918 -3.0918 5.0686 5.0686 k = 0.3039-0.4039 0.3769 ( 2214 PWs) bands (ev): -16.1524 -16.1524 -15.7038 -15.7038 -5.0432 -5.0432 -4.7741 -4.7741 -4.2532 -4.2532 -3.9565 -3.9565 -3.6057 -3.6057 -3.0450 -3.0450 5.1728 5.1728 k = 0.3113-0.4137 0.3861 ( 2210 PWs) bands (ev): -16.1822 -16.1822 -15.6683 -15.6683 -5.1039 -5.1039 -4.8015 -4.8015 -4.2170 -4.2170 -3.9342 -3.9342 -3.6308 -3.6308 -2.9975 -2.9975 5.2791 5.2791 k = 0.3187-0.4236 0.3953 ( 2202 PWs) bands (ev): -16.2112 -16.2112 -15.6331 -15.6331 -5.1644 -5.1644 -4.8283 -4.8283 -4.1829 -4.1829 -3.9122 -3.9122 -3.6548 -3.6548 -2.9491 -2.9491 5.3876 5.3876 k = 0.3261-0.4335 0.4045 ( 2206 PWs) bands (ev): -16.2394 -16.2394 -15.5983 -15.5983 -5.2245 -5.2245 -4.8545 -4.8545 -4.1510 -4.1510 -3.8905 -3.8905 -3.6777 -3.6777 -2.9004 -2.9004 5.4982 5.4983 k = 0.3336-0.4433 0.4137 ( 2202 PWs) bands (ev): -16.2667 -16.2667 -15.5640 -15.5640 -5.2838 -5.2838 -4.8799 -4.8799 -4.1211 -4.1211 -3.8694 -3.8694 -3.6995 -3.6995 -2.8515 -2.8515 5.4571 5.4571 k = 0.3410-0.4532 0.4228 ( 2202 PWs) bands (ev): -16.2931 -16.2931 -15.5302 -15.5302 -5.3423 -5.3423 -4.9045 -4.9045 -4.0932 -4.0932 -3.8487 -3.8487 -3.7202 -3.7202 -2.8026 -2.8026 5.4232 5.4232 k = 0.3410-0.4532 0.4228 ( 2202 PWs) bands (ev): -16.2931 -16.2931 -15.5302 -15.5302 -5.3423 -5.3423 -4.9045 -4.9045 -4.0932 -4.0932 -3.8487 -3.8487 -3.7202 -3.7202 -2.8026 -2.8026 5.4232 5.4232 k = 0.3476-0.4403 0.4181 ( 2202 PWs) bands (ev): -16.2797 -16.2797 -15.5473 -15.5473 -5.3125 -5.3125 -4.8914 -4.8914 -4.1072 -4.1072 -3.8596 -3.8596 -3.7097 -3.7097 -2.8276 -2.8276 5.4364 5.6678 k = 0.3542-0.4274 0.4134 ( 2200 PWs) bands (ev): -16.2663 -16.2663 -15.5646 -15.5646 -5.2823 -5.2823 -4.8773 -4.8773 -4.1217 -4.1217 -3.8715 -3.8715 -3.6988 -3.6988 -2.8527 -2.8527 5.4426 5.4426 k = 0.3608-0.4145 0.4087 ( 2206 PWs) bands (ev): -16.2527 -16.2527 -15.5819 -15.5819 -5.2517 -5.2517 -4.8619 -4.8619 -4.1369 -4.1369 -3.8843 -3.8843 -3.6876 -3.6876 -2.8779 -2.8779 5.4423 5.4423 k = 0.3675-0.4017 0.4040 ( 2212 PWs) bands (ev): -16.2390 -16.2390 -15.5992 -15.5992 -5.2209 -5.2209 -4.8455 -4.8455 -4.1525 -4.1525 -3.8982 -3.8982 -3.6761 -3.6761 -2.9032 -2.9032 5.4363 5.4363 k = 0.3741-0.3888 0.3993 ( 2211 PWs) bands (ev): -16.2252 -16.2252 -15.6166 -15.6166 -5.1897 -5.1897 -4.8278 -4.8278 -4.1688 -4.1688 -3.9130 -3.9130 -3.6641 -3.6641 -2.9283 -2.9283 5.4256 5.4598 k = 0.3807-0.3759 0.3946 ( 2209 PWs) bands (ev): -16.2112 -16.2112 -15.6340 -15.6340 -5.1584 -5.1584 -4.8091 -4.8091 -4.1856 -4.1856 -3.9288 -3.9288 -3.6518 -3.6518 -2.9535 -2.9535 5.4142 5.4142 k = 0.3873-0.3630 0.3899 ( 2207 PWs) bands (ev): -16.1972 -16.1972 -15.6513 -15.6513 -5.1268 -5.1268 -4.7894 -4.7894 -4.2030 -4.2030 -3.9456 -3.9456 -3.6391 -3.6391 -2.9785 -2.9785 5.3714 5.3715 k = 0.3940-0.3502 0.3852 ( 2205 PWs) bands (ev): -16.1830 -16.1830 -15.6687 -15.6687 -5.0950 -5.0950 -4.7686 -4.7686 -4.2210 -4.2210 -3.9632 -3.9632 -3.6261 -3.6261 -3.0034 -3.0034 5.3313 5.3313 k = 0.4006-0.3373 0.3805 ( 2208 PWs) bands (ev): -16.1686 -16.1686 -15.6861 -15.6861 -5.0632 -5.0632 -4.7470 -4.7470 -4.2397 -4.2397 -3.9819 -3.9819 -3.6127 -3.6127 -3.0282 -3.0282 5.2940 5.2940 k = 0.4072-0.3244 0.3758 ( 2197 PWs) bands (ev): -16.1542 -16.1542 -15.7034 -15.7034 -5.0312 -5.0312 -4.7244 -4.7244 -4.2589 -4.2589 -4.0013 -4.0013 -3.5990 -3.5990 -3.0528 -3.0528 5.2595 5.2595 k = 0.4139-0.3115 0.3711 ( 2195 PWs) bands (ev): -16.1396 -16.1396 -15.7208 -15.7208 -4.9993 -4.9993 -4.7011 -4.7011 -4.2788 -4.2788 -4.0217 -4.0217 -3.5849 -3.5849 -3.0772 -3.0772 5.2279 5.2279 k = 0.4205-0.2987 0.3664 ( 2192 PWs) bands (ev): -16.1249 -16.1249 -15.7380 -15.7380 -4.9673 -4.9673 -4.6770 -4.6770 -4.2994 -4.2994 -4.0430 -4.0430 -3.5703 -3.5703 -3.1014 -3.1014 5.1991 5.1991 k = 0.4271-0.2858 0.3617 ( 2191 PWs) bands (ev): -16.1101 -16.1101 -15.7552 -15.7552 -4.9354 -4.9354 -4.6522 -4.6522 -4.3205 -4.3205 -4.0651 -4.0651 -3.5555 -3.5555 -3.1253 -3.1253 5.1733 5.1733 k = 0.4337-0.2729 0.3570 ( 2192 PWs) bands (ev): -16.0951 -16.0951 -15.7724 -15.7724 -4.9036 -4.9036 -4.6268 -4.6268 -4.3424 -4.3424 -4.0880 -4.0880 -3.5402 -3.5402 -3.1489 -3.1489 5.1503 5.1503 k = 0.4404-0.2600 0.3523 ( 2193 PWs) bands (ev): -16.0801 -16.0801 -15.7895 -15.7895 -4.8719 -4.8719 -4.6010 -4.6010 -4.3648 -4.3648 -4.1117 -4.1117 -3.5246 -3.5246 -3.1723 -3.1723 5.1301 5.1301 k = 0.4470-0.2472 0.3476 ( 2192 PWs) bands (ev): -16.0649 -16.0649 -15.8065 -15.8065 -4.8404 -4.8404 -4.5747 -4.5747 -4.3878 -4.3878 -4.1360 -4.1360 -3.5086 -3.5086 -3.1953 -3.1953 5.1129 5.1129 k = 0.4536-0.2343 0.3429 ( 2194 PWs) bands (ev): -16.0496 -16.0496 -15.8234 -15.8234 -4.8091 -4.8091 -4.5483 -4.5483 -4.4111 -4.4111 -4.1611 -4.1611 -3.4921 -3.4921 -3.2179 -3.2179 5.0985 5.0985 k = 0.4602-0.2214 0.3382 ( 2196 PWs) bands (ev): -16.0342 -16.0342 -15.8402 -15.8402 -4.7781 -4.7781 -4.5222 -4.5222 -4.4344 -4.4344 -4.1866 -4.1866 -3.4753 -3.4753 -3.2402 -3.2402 5.0869 5.0869 k = 0.4669-0.2085 0.3335 ( 2196 PWs) bands (ev): -16.0187 -16.0187 -15.8570 -15.8570 -4.7474 -4.7474 -4.4993 -4.4993 -4.4549 -4.4549 -4.2128 -4.2128 -3.4580 -3.4580 -3.2621 -3.2621 5.0781 5.0781 k = 0.4735-0.1957 0.3288 ( 2196 PWs) bands (ev): -16.0030 -16.0030 -15.8736 -15.8736 -4.7171 -4.7171 -4.4980 -4.4980 -4.4542 -4.4542 -4.2394 -4.2394 -3.4404 -3.4404 -3.2836 -3.2836 5.0720 5.0720 k = 0.4801-0.1828 0.3241 ( 2196 PWs) bands (ev): -15.9872 -15.9872 -15.8902 -15.8902 -4.6871 -4.6871 -4.5194 -4.5194 -4.4312 -4.4312 -4.2664 -4.2664 -3.4222 -3.4222 -3.3047 -3.3047 5.0687 5.0687 k = 0.4867-0.1699 0.3194 ( 2197 PWs) bands (ev): -15.9713 -15.9713 -15.9066 -15.9066 -4.6575 -4.6575 -4.5451 -4.5451 -4.4044 -4.4044 -4.2937 -4.2937 -3.4037 -3.4037 -3.3253 -3.3253 5.0680 5.0680 k = 0.4934-0.1570 0.3147 ( 2199 PWs) bands (ev): -15.9553 -15.9553 -15.9230 -15.9230 -4.6285 -4.6285 -4.5722 -4.5722 -4.3768 -4.3768 -4.3213 -4.3213 -3.3848 -3.3848 -3.3456 -3.3456 5.0699 5.0699 k = 0.5000-0.1442 0.3100 ( 2202 PWs) bands (ev): -15.9392 -15.9392 -15.9392 -15.9392 -4.6001 -4.6001 -4.6000 -4.6000 -4.3492 -4.3492 -4.3490 -4.3490 -3.3654 -3.3654 -3.3654 -3.3654 5.0743 5.0743 k = 0.5000-0.1442 0.3100 ( 2202 PWs) bands (ev): -15.9392 -15.9392 -15.9392 -15.9392 -4.6001 -4.6001 -4.6000 -4.6000 -4.3492 -4.3492 -4.3490 -4.3490 -3.3654 -3.3654 -3.3654 -3.3654 5.0743 5.0743 k = 0.4944-0.1368 0.3224 ( 2200 PWs) bands (ev): -15.9391 -15.9391 -15.9390 -15.9390 -4.6011 -4.6011 -4.6009 -4.6009 -4.3490 -4.3490 -4.3487 -4.3487 -3.3654 -3.3654 -3.3653 -3.3653 5.0756 5.0756 k = 0.4889-0.1294 0.3348 ( 2194 PWs) bands (ev): -15.9386 -15.9386 -15.9385 -15.9385 -4.6038 -4.6038 -4.6034 -4.6034 -4.3485 -4.3485 -4.3480 -4.3480 -3.3654 -3.3654 -3.3653 -3.3653 5.0796 5.0796 k = 0.4833-0.1220 0.3472 ( 2196 PWs) bands (ev): -15.9378 -15.9378 -15.9377 -15.9377 -4.6085 -4.6085 -4.6079 -4.6079 -4.3476 -4.3476 -4.3469 -4.3469 -3.3655 -3.3655 -3.3653 -3.3653 5.0861 5.0862 k = 0.4778-0.1146 0.3596 ( 2194 PWs) bands (ev): -15.9367 -15.9367 -15.9366 -15.9366 -4.6149 -4.6149 -4.6141 -4.6141 -4.3463 -4.3463 -4.3453 -4.3453 -3.3655 -3.3655 -3.3653 -3.3653 5.0953 5.0954 k = 0.4722-0.1072 0.3720 ( 2192 PWs) bands (ev): -15.9352 -15.9352 -15.9352 -15.9352 -4.6230 -4.6230 -4.6221 -4.6221 -4.3446 -4.3446 -4.3434 -4.3434 -3.3655 -3.3655 -3.3653 -3.3653 5.1071 5.1071 k = 0.4667-0.0999 0.3844 ( 2194 PWs) bands (ev): -15.9335 -15.9335 -15.9335 -15.9335 -4.6328 -4.6328 -4.6318 -4.6318 -4.3425 -4.3425 -4.3412 -4.3412 -3.3656 -3.3656 -3.3652 -3.3652 5.1214 5.1215 k = 0.4611-0.0925 0.3968 ( 2196 PWs) bands (ev): -15.9315 -15.9315 -15.9314 -15.9314 -4.6443 -4.6443 -4.6432 -4.6432 -4.3401 -4.3401 -4.3386 -4.3386 -3.3656 -3.3656 -3.3652 -3.3652 5.1383 5.1384 k = 0.4556-0.0851 0.4092 ( 2196 PWs) bands (ev): -15.9291 -15.9291 -15.9291 -15.9291 -4.6573 -4.6573 -4.6561 -4.6561 -4.3373 -4.3373 -4.3356 -4.3356 -3.3655 -3.3655 -3.3651 -3.3651 5.1577 5.1577 k = 0.4500-0.0777 0.4216 ( 2196 PWs) bands (ev): -15.9265 -15.9265 -15.9265 -15.9265 -4.6718 -4.6718 -4.6705 -4.6705 -4.3342 -4.3342 -4.3324 -4.3324 -3.3654 -3.3654 -3.3649 -3.3649 5.1795 5.1796 k = 0.4444-0.0703 0.4340 ( 2196 PWs) bands (ev): -15.9237 -15.9237 -15.9236 -15.9236 -4.6878 -4.6878 -4.6864 -4.6864 -4.3308 -4.3308 -4.3289 -4.3289 -3.3652 -3.3652 -3.3647 -3.3647 5.2037 5.2038 k = 0.4389-0.0629 0.4464 ( 2196 PWs) bands (ev): -15.9206 -15.9206 -15.9205 -15.9205 -4.7050 -4.7050 -4.7037 -4.7037 -4.3271 -4.3271 -4.3251 -4.3251 -3.3649 -3.3649 -3.3644 -3.3644 5.2303 5.2304 k = 0.4333-0.0556 0.4587 ( 2200 PWs) bands (ev): -15.9172 -15.9172 -15.9172 -15.9172 -4.7235 -4.7235 -4.7222 -4.7222 -4.3231 -4.3231 -4.3211 -4.3211 -3.3647 -3.3647 -3.3640 -3.3640 5.2592 5.2593 k = 0.4278-0.0482 0.4711 ( 2198 PWs) bands (ev): -15.9136 -15.9136 -15.9136 -15.9136 -4.7432 -4.7432 -4.7418 -4.7418 -4.3189 -4.3189 -4.3168 -4.3168 -3.3642 -3.3642 -3.3636 -3.3636 5.2904 5.2905 k = 0.4222-0.0408 0.4835 ( 2200 PWs) bands (ev): -15.9098 -15.9098 -15.9098 -15.9098 -4.7639 -4.7639 -4.7625 -4.7625 -4.3144 -4.3144 -4.3124 -4.3124 -3.3637 -3.3637 -3.3630 -3.3630 5.3238 5.3239 k = 0.4167-0.0334 0.4959 ( 2202 PWs) bands (ev): -15.9059 -15.9059 -15.9058 -15.9058 -4.7855 -4.7855 -4.7842 -4.7842 -4.3098 -4.3098 -4.3078 -4.3078 -3.3630 -3.3630 -3.3623 -3.3623 5.3594 5.3594 k = 0.4111-0.0260 0.5083 ( 2198 PWs) bands (ev): -15.9017 -15.9017 -15.9017 -15.9017 -4.8080 -4.8080 -4.8067 -4.8067 -4.3050 -4.3050 -4.3029 -4.3029 -3.3622 -3.3622 -3.3615 -3.3615 5.3970 5.3971 k = 0.4056-0.0186 0.5207 ( 2198 PWs) bands (ev): -15.8974 -15.8974 -15.8974 -15.8974 -4.8312 -4.8312 -4.8299 -4.8299 -4.3000 -4.3000 -4.2979 -4.2979 -3.3613 -3.3613 -3.3605 -3.3605 5.4367 5.4368 k = 0.4000-0.0113 0.5331 ( 2196 PWs) bands (ev): -15.8930 -15.8930 -15.8929 -15.8929 -4.8550 -4.8550 -4.8538 -4.8538 -4.2949 -4.2949 -4.2928 -4.2928 -3.3603 -3.3603 -3.3595 -3.3595 5.4786 5.4786 k = 0.3944-0.0039 0.5455 ( 2200 PWs) bands (ev): -15.8884 -15.8884 -15.8884 -15.8884 -4.8793 -4.8793 -4.8781 -4.8781 -4.2897 -4.2897 -4.2876 -4.2876 -3.3592 -3.3592 -3.3584 -3.3584 5.5222 5.5223 k = 0.3889 0.0035 0.5579 ( 2196 PWs) bands (ev): -15.8838 -15.8838 -15.8838 -15.8838 -4.9040 -4.9040 -4.9028 -4.9028 -4.2843 -4.2843 -4.2822 -4.2822 -3.3580 -3.3580 -3.3571 -3.3571 5.5677 5.5678 k = 0.3833 0.0109 0.5703 ( 2192 PWs) bands (ev): -15.8791 -15.8791 -15.8791 -15.8791 -4.9288 -4.9288 -4.9277 -4.9277 -4.2789 -4.2789 -4.2768 -4.2768 -3.3567 -3.3567 -3.3558 -3.3558 5.6152 5.6154 k = 0.3778 0.0183 0.5827 ( 2192 PWs) bands (ev): -15.8744 -15.8744 -15.8743 -15.8743 -4.9538 -4.9538 -4.9527 -4.9527 -4.2734 -4.2734 -4.2714 -4.2714 -3.3553 -3.3553 -3.3544 -3.3544 5.6645 5.6646 k = 0.3722 0.0257 0.5951 ( 2194 PWs) bands (ev): -15.8696 -15.8696 -15.8695 -15.8695 -4.9788 -4.9788 -4.9777 -4.9777 -4.2680 -4.2680 -4.2660 -4.2660 -3.3538 -3.3538 -3.3529 -3.3529 5.7156 5.7157 k = 0.3667 0.0331 0.6075 ( 2190 PWs) bands (ev): -15.8648 -15.8648 -15.8648 -15.8648 -5.0037 -5.0037 -5.0026 -5.0026 -4.2626 -4.2626 -4.2605 -4.2605 -3.3523 -3.3523 -3.3513 -3.3513 5.7684 5.7685 k = 0.3611 0.0404 0.6199 ( 2192 PWs) bands (ev): -15.8601 -15.8601 -15.8600 -15.8600 -5.0283 -5.0283 -5.0273 -5.0273 -4.2572 -4.2572 -4.2552 -4.2552 -3.3507 -3.3507 -3.3497 -3.3497 5.8227 5.8229 k = 0.3556 0.0478 0.6322 ( 2194 PWs) bands (ev): -15.8554 -15.8554 -15.8553 -15.8553 -5.0526 -5.0526 -5.0516 -5.0516 -4.2518 -4.2518 -4.2498 -4.2498 -3.3491 -3.3491 -3.3481 -3.3481 5.8788 5.8790 k = 0.3500 0.0552 0.6446 ( 2194 PWs) bands (ev): -15.8508 -15.8508 -15.8507 -15.8507 -5.0763 -5.0763 -5.0754 -5.0754 -4.2466 -4.2466 -4.2446 -4.2446 -3.3474 -3.3474 -3.3464 -3.3464 5.9364 5.9366 k = 0.3444 0.0626 0.6570 ( 2196 PWs) bands (ev): -15.8462 -15.8462 -15.8462 -15.8462 -5.0995 -5.0995 -5.0985 -5.0985 -4.2414 -4.2414 -4.2395 -4.2395 -3.3457 -3.3457 -3.3447 -3.3447 5.9955 5.9957 k = 0.3389 0.0700 0.6694 ( 2198 PWs) bands (ev): -15.8418 -15.8418 -15.8418 -15.8418 -5.1220 -5.1220 -5.1210 -5.1210 -4.2365 -4.2365 -4.2345 -4.2345 -3.3441 -3.3441 -3.3430 -3.3430 6.0561 6.0561 k = 0.3333 0.0774 0.6818 ( 2198 PWs) bands (ev): -15.8376 -15.8376 -15.8375 -15.8375 -5.1436 -5.1436 -5.1427 -5.1427 -4.2316 -4.2316 -4.2297 -4.2297 -3.3424 -3.3424 -3.3414 -3.3414 6.1180 6.1182 k = 0.3278 0.0847 0.6942 ( 2196 PWs) bands (ev): -15.8334 -15.8334 -15.8334 -15.8334 -5.1644 -5.1644 -5.1635 -5.1635 -4.2269 -4.2269 -4.2250 -4.2250 -3.3408 -3.3408 -3.3397 -3.3397 6.1812 6.1814 k = 0.3222 0.0921 0.7066 ( 2196 PWs) bands (ev): -15.8295 -15.8295 -15.8295 -15.8295 -5.1841 -5.1841 -5.1832 -5.1832 -4.2225 -4.2225 -4.2206 -4.2206 -3.3392 -3.3392 -3.3381 -3.3381 6.2456 6.2458 k = 0.3167 0.0995 0.7190 ( 2200 PWs) bands (ev): -15.8258 -15.8258 -15.8257 -15.8257 -5.2027 -5.2027 -5.2019 -5.2019 -4.2183 -4.2183 -4.2164 -4.2164 -3.3377 -3.3377 -3.3366 -3.3366 6.3110 6.3112 k = 0.3111 0.1069 0.7314 ( 2200 PWs) bands (ev): -15.8223 -15.8223 -15.8222 -15.8222 -5.2202 -5.2202 -5.2194 -5.2194 -4.2144 -4.2144 -4.2125 -4.2125 -3.3362 -3.3362 -3.3351 -3.3351 6.3774 6.3775 k = 0.3056 0.1143 0.7438 ( 2202 PWs) bands (ev): -15.8190 -15.8190 -15.8190 -15.8190 -5.2364 -5.2364 -5.2356 -5.2356 -4.2107 -4.2107 -4.2088 -4.2088 -3.3348 -3.3348 -3.3337 -3.3337 6.4442 6.4444 k = 0.3000 0.1217 0.7562 ( 2202 PWs) bands (ev): -15.8160 -15.8160 -15.8160 -15.8160 -5.2513 -5.2513 -5.2505 -5.2505 -4.2073 -4.2073 -4.2054 -4.2054 -3.3335 -3.3335 -3.3324 -3.3324 6.5116 6.5119 k = 0.2944 0.1290 0.7686 ( 2204 PWs) bands (ev): -15.8133 -15.8133 -15.8132 -15.8132 -5.2649 -5.2649 -5.2641 -5.2641 -4.2042 -4.2042 -4.2024 -4.2024 -3.3323 -3.3323 -3.3312 -3.3312 6.5789 6.5792 k = 0.2889 0.1364 0.7810 ( 2202 PWs) bands (ev): -15.8108 -15.8108 -15.8108 -15.8108 -5.2769 -5.2769 -5.2761 -5.2761 -4.2015 -4.2015 -4.1996 -4.1996 -3.3312 -3.3312 -3.3302 -3.3302 6.6458 6.6459 k = 0.2833 0.1438 0.7933 ( 2200 PWs) bands (ev): -15.8087 -15.8087 -15.8086 -15.8086 -5.2874 -5.2874 -5.2867 -5.2867 -4.1990 -4.1990 -4.1971 -4.1971 -3.3303 -3.3303 -3.3292 -3.3292 6.7111 6.7112 k = 0.2778 0.1512 0.8057 ( 2200 PWs) bands (ev): -15.8068 -15.8068 -15.8068 -15.8068 -5.2965 -5.2965 -5.2957 -5.2957 -4.1969 -4.1969 -4.1951 -4.1951 -3.3295 -3.3295 -3.3284 -3.3284 6.7739 6.7743 k = 0.2722 0.1586 0.8181 ( 2198 PWs) bands (ev): -15.8053 -15.8053 -15.8053 -15.8053 -5.3039 -5.3039 -5.3031 -5.3031 -4.1952 -4.1952 -4.1933 -4.1933 -3.3288 -3.3288 -3.3277 -3.3277 6.8325 6.8329 k = 0.2667 0.1660 0.8305 ( 2200 PWs) bands (ev): -15.8041 -15.8041 -15.8041 -15.8041 -5.3097 -5.3097 -5.3089 -5.3089 -4.1939 -4.1939 -4.1920 -4.1920 -3.3282 -3.3282 -3.3271 -3.3271 6.8846 6.8848 k = 0.2611 0.1733 0.8429 ( 2200 PWs) bands (ev): -15.8033 -15.8033 -15.8032 -15.8032 -5.3139 -5.3139 -5.3131 -5.3131 -4.1929 -4.1929 -4.1910 -4.1910 -3.3279 -3.3279 -3.3268 -3.3268 6.9264 6.9266 k = 0.2556 0.1807 0.8553 ( 2206 PWs) bands (ev): -15.8028 -15.8028 -15.8027 -15.8027 -5.3164 -5.3164 -5.3156 -5.3156 -4.1923 -4.1923 -4.1905 -4.1905 -3.3277 -3.3277 -3.3266 -3.3266 6.9543 6.9547 k = 0.2500 0.1881 0.8677 ( 2208 PWs) bands (ev): -15.8026 -15.8026 -15.8025 -15.8025 -5.3173 -5.3173 -5.3165 -5.3165 -4.1921 -4.1921 -4.1903 -4.1903 -3.3276 -3.3276 -3.3265 -3.3265 6.9639 6.9643 k = 0.1415-0.1881 0.8677 ( 2207 PWs) bands (ev): -16.1503 -16.1503 -15.4436 -15.4436 -5.6377 -5.6377 -4.7270 -4.7270 -4.5690 -4.5690 -4.1403 -4.1403 -3.8663 -3.8663 -2.7035 -2.7035 6.1916 6.1916 k = 0.1471-0.1955 0.8553 ( 2207 PWs) bands (ev): -16.1535 -16.1535 -15.4460 -15.4460 -5.6285 -5.6285 -4.7114 -4.7114 -4.5816 -4.5816 -4.1371 -4.1371 -3.8631 -3.8631 -2.7038 -2.7038 6.1452 6.1452 k = 0.1526-0.2028 0.8430 ( 2206 PWs) bands (ev): -16.1569 -16.1569 -15.4485 -15.4485 -5.6186 -5.6186 -4.6944 -4.6944 -4.5944 -4.5944 -4.1334 -4.1334 -3.8601 -3.8601 -2.7044 -2.7044 6.1005 6.1005 k = 0.1582-0.2102 0.8306 ( 2204 PWs) bands (ev): -16.1607 -16.1607 -15.4511 -15.4511 -5.6080 -5.6080 -4.6763 -4.6763 -4.6073 -4.6073 -4.1291 -4.1291 -3.8573 -3.8573 -2.7050 -2.7050 6.0575 6.0575 k = 0.1637-0.2176 0.8183 ( 2202 PWs) bands (ev): -16.1648 -16.1648 -15.4539 -15.4539 -5.5968 -5.5968 -4.6571 -4.6571 -4.6203 -4.6203 -4.1240 -4.1240 -3.8549 -3.8549 -2.7058 -2.7058 6.0160 6.0160 k = 0.1692-0.2249 0.8059 ( 2200 PWs) bands (ev): -16.1692 -16.1692 -15.4568 -15.4568 -5.5851 -5.5851 -4.6388 -4.6388 -4.6314 -4.6314 -4.1183 -4.1183 -3.8528 -3.8528 -2.7067 -2.7067 5.9762 5.9762 k = 0.1748-0.2323 0.7936 ( 2200 PWs) bands (ev): -16.1739 -16.1739 -15.4598 -15.4598 -5.5729 -5.5729 -4.6475 -4.6475 -4.6147 -4.6147 -4.1118 -4.1118 -3.8509 -3.8509 -2.7079 -2.7079 5.9381 5.9381 k = 0.1803-0.2396 0.7812 ( 2196 PWs) bands (ev): -16.1787 -16.1787 -15.4628 -15.4628 -5.5605 -5.5605 -4.6606 -4.6606 -4.5927 -4.5927 -4.1045 -4.1045 -3.8491 -3.8491 -2.7091 -2.7091 5.9015 5.9015 k = 0.1859-0.2470 0.7688 ( 2200 PWs) bands (ev): -16.1838 -16.1838 -15.4659 -15.4659 -5.5478 -5.5478 -4.6738 -4.6738 -4.5699 -4.5699 -4.0963 -4.0963 -3.8478 -3.8478 -2.7106 -2.7106 5.8665 5.8665 k = 0.1914-0.2544 0.7565 ( 2198 PWs) bands (ev): -16.1890 -16.1890 -15.4691 -15.4691 -5.5350 -5.5350 -4.6871 -4.6871 -4.5465 -4.5465 -4.0873 -4.0873 -3.8465 -3.8465 -2.7123 -2.7123 5.8331 5.8331 k = 0.1969-0.2617 0.7441 ( 2196 PWs) bands (ev): -16.1943 -16.1943 -15.4724 -15.4724 -5.5222 -5.5222 -4.7002 -4.7002 -4.5225 -4.5225 -4.0773 -4.0773 -3.8455 -3.8455 -2.7142 -2.7142 5.8012 5.8012 k = 0.2025-0.2691 0.7318 ( 2194 PWs) bands (ev): -16.1998 -16.1998 -15.4756 -15.4756 -5.5094 -5.5094 -4.7132 -4.7132 -4.4980 -4.4980 -4.0664 -4.0664 -3.8446 -3.8446 -2.7164 -2.7164 5.7708 5.7708 k = 0.2080-0.2765 0.7194 ( 2198 PWs) bands (ev): -16.2053 -16.2053 -15.4789 -15.4789 -5.4968 -5.4968 -4.7260 -4.7260 -4.4734 -4.4734 -4.0546 -4.0546 -3.8440 -3.8440 -2.7188 -2.7188 5.7419 5.7419 k = 0.2136-0.2838 0.7071 ( 2195 PWs) bands (ev): -16.2109 -16.2109 -15.4822 -15.4822 -5.4844 -5.4844 -4.7387 -4.7387 -4.4486 -4.4486 -4.0418 -4.0418 -3.8435 -3.8435 -2.7214 -2.7214 5.7144 5.7144 k = 0.2191-0.2912 0.6947 ( 2197 PWs) bands (ev): -16.2165 -16.2165 -15.4855 -15.4855 -5.4723 -5.4723 -4.7511 -4.7511 -4.4239 -4.4239 -4.0281 -4.0281 -3.8431 -3.8431 -2.7243 -2.7243 5.6883 5.6883 k = 0.2246-0.2985 0.6823 ( 2195 PWs) bands (ev): -16.2220 -16.2220 -15.4888 -15.4888 -5.4606 -5.4606 -4.7633 -4.7633 -4.3993 -4.3993 -4.0134 -4.0134 -3.8429 -3.8429 -2.7274 -2.7274 5.6636 5.6636 k = 0.2302-0.3059 0.6700 ( 2195 PWs) bands (ev): -16.2276 -16.2276 -15.4920 -15.4920 -5.4493 -5.4493 -4.7751 -4.7751 -4.3749 -4.3749 -3.9979 -3.9979 -3.8429 -3.8429 -2.7307 -2.7307 5.6403 5.6403 k = 0.2357-0.3133 0.6576 ( 2199 PWs) bands (ev): -16.2330 -16.2330 -15.4952 -15.4952 -5.4385 -5.4385 -4.7867 -4.7867 -4.3510 -4.3510 -3.9816 -3.9816 -3.8429 -3.8429 -2.7343 -2.7343 5.6183 5.6183 k = 0.2412-0.3206 0.6453 ( 2195 PWs) bands (ev): -16.2384 -16.2384 -15.4983 -15.4983 -5.4282 -5.4282 -4.7978 -4.7978 -4.3275 -4.3275 -3.9645 -3.9645 -3.8430 -3.8430 -2.7381 -2.7381 5.5975 5.5975 k = 0.2468-0.3280 0.6329 ( 2203 PWs) bands (ev): -16.2436 -16.2436 -15.5014 -15.5014 -5.4185 -5.4185 -4.8085 -4.8085 -4.3048 -4.3048 -3.9469 -3.9469 -3.8432 -3.8432 -2.7422 -2.7422 5.5781 5.5781 k = 0.2523-0.3354 0.6206 ( 2209 PWs) bands (ev): -16.2487 -16.2487 -15.5043 -15.5043 -5.4094 -5.4094 -4.8188 -4.8188 -4.2828 -4.2828 -3.9288 -3.9288 -3.8435 -3.8435 -2.7465 -2.7465 5.5599 5.5599 k = 0.2579-0.3427 0.6082 ( 2203 PWs) bands (ev): -16.2536 -16.2536 -15.5072 -15.5072 -5.4008 -5.4008 -4.8286 -4.8286 -4.2615 -4.2615 -3.9103 -3.9103 -3.8438 -3.8438 -2.7509 -2.7509 5.5429 5.5429 k = 0.2634-0.3501 0.5958 ( 2207 PWs) bands (ev): -16.2583 -16.2583 -15.5099 -15.5099 -5.3929 -5.3929 -4.8380 -4.8380 -4.2413 -4.2413 -3.8916 -3.8916 -3.8441 -3.8441 -2.7555 -2.7555 5.5271 5.5271 k = 0.2689-0.3574 0.5835 ( 2205 PWs) bands (ev): -16.2628 -16.2628 -15.5125 -15.5125 -5.3856 -5.3856 -4.8468 -4.8468 -4.2220 -4.2220 -3.8730 -3.8730 -3.8444 -3.8444 -2.7601 -2.7601 5.5125 5.5125 k = 0.2745-0.3648 0.5711 ( 2204 PWs) bands (ev): -16.2670 -16.2670 -15.5150 -15.5150 -5.3789 -5.3789 -4.8550 -4.8550 -4.2039 -4.2039 -3.8550 -3.8550 -3.8443 -3.8443 -2.7648 -2.7648 5.4991 5.4991 k = 0.2800-0.3722 0.5588 ( 2202 PWs) bands (ev): -16.2710 -16.2710 -15.5173 -15.5173 -5.3728 -5.3728 -4.8627 -4.8627 -4.1869 -4.1869 -3.8463 -3.8463 -3.8352 -3.8352 -2.7696 -2.7696 5.4868 5.4868 k = 0.2856-0.3795 0.5464 ( 2202 PWs) bands (ev): -16.2747 -16.2747 -15.5194 -15.5194 -5.3673 -5.3673 -4.8698 -4.8698 -4.1712 -4.1712 -3.8463 -3.8463 -3.8182 -3.8182 -2.7742 -2.7742 5.4757 5.4757 k = 0.2911-0.3869 0.5341 ( 2206 PWs) bands (ev): -16.2781 -16.2781 -15.5214 -15.5214 -5.3624 -5.3624 -4.8762 -4.8762 -4.1568 -4.1568 -3.8466 -3.8466 -3.8016 -3.8016 -2.7788 -2.7788 5.4656 5.4656 k = 0.2966-0.3943 0.5217 ( 2208 PWs) bands (ev): -16.2811 -16.2811 -15.5232 -15.5232 -5.3581 -5.3581 -4.8821 -4.8821 -4.1438 -4.1438 -3.8470 -3.8470 -3.7860 -3.7860 -2.7832 -2.7832 5.4566 5.4566 k = 0.3022-0.4016 0.5093 ( 2210 PWs) bands (ev): -16.2839 -16.2839 -15.5248 -15.5248 -5.3543 -5.3543 -4.8873 -4.8873 -4.1322 -4.1322 -3.8474 -3.8474 -3.7716 -3.7716 -2.7873 -2.7873 5.4487 5.4487 k = 0.3077-0.4090 0.4970 ( 2210 PWs) bands (ev): -16.2863 -16.2863 -15.5262 -15.5262 -5.3511 -5.3511 -4.8918 -4.8918 -4.1220 -4.1220 -3.8477 -3.8477 -3.7586 -3.7586 -2.7911 -2.7911 5.4419 5.4419 k = 0.3133-0.4163 0.4846 ( 2213 PWs) bands (ev): -16.2883 -16.2883 -15.5274 -15.5274 -5.3484 -5.3484 -4.8957 -4.8957 -4.1133 -4.1133 -3.8480 -3.8480 -3.7474 -3.7474 -2.7944 -2.7944 5.4362 5.4362 k = 0.3188-0.4237 0.4723 ( 2202 PWs) bands (ev): -16.2900 -16.2900 -15.5284 -15.5284 -5.3462 -5.3462 -4.8988 -4.8988 -4.1060 -4.1060 -3.8482 -3.8482 -3.7378 -3.7378 -2.7972 -2.7972 5.4315 5.4315 k = 0.3243-0.4311 0.4599 ( 2204 PWs) bands (ev): -16.2913 -16.2913 -15.5292 -15.5292 -5.3445 -5.3445 -4.9013 -4.9013 -4.1004 -4.1004 -3.8484 -3.8484 -3.7302 -3.7302 -2.7995 -2.7995 5.4279 5.4279 k = 0.3299-0.4384 0.4476 ( 2204 PWs) bands (ev): -16.2923 -16.2923 -15.5297 -15.5297 -5.3433 -5.3433 -4.9030 -4.9030 -4.0964 -4.0964 -3.8485 -3.8485 -3.7248 -3.7248 -2.8012 -2.8012 5.4253 5.4253 k = 0.3354-0.4458 0.4352 ( 2202 PWs) bands (ev): -16.2929 -16.2929 -15.5301 -15.5301 -5.3426 -5.3426 -4.9041 -4.9041 -4.0939 -4.0939 -3.8486 -3.8486 -3.7214 -3.7214 -2.8022 -2.8022 5.4237 5.7275 k = 0.3410-0.4532 0.4228 ( 2202 PWs) bands (ev): -16.2931 -16.2931 -15.5302 -15.5302 -5.3423 -5.3423 -4.9045 -4.9045 -4.0932 -4.0932 -3.8487 -3.8487 -3.7202 -3.7202 -2.8026 -2.8026 5.4232 5.4232 k = 0.6590 0.1648 0.1972 ( 2202 PWs) bands (ev): -16.2931 -16.2931 -15.5302 -15.5302 -5.3423 -5.3423 -4.9045 -4.9045 -4.0932 -4.0932 -3.8487 -3.8487 -3.7202 -3.7202 -2.8026 -2.8026 5.4232 5.4232 k = 0.6518 0.1745 0.1883 ( 2208 PWs) bands (ev): -16.3178 -16.3178 -15.4978 -15.4978 -5.3984 -5.3984 -4.9277 -4.9277 -4.0678 -4.0678 -3.8290 -3.8290 -3.7396 -3.7396 -2.7551 -2.7551 5.3917 5.3917 k = 0.6446 0.1841 0.1793 ( 2208 PWs) bands (ev): -16.3416 -16.3416 -15.4662 -15.4662 -5.4532 -5.4532 -4.9500 -4.9500 -4.0441 -4.0441 -3.8099 -3.8099 -3.7578 -3.7578 -2.7080 -2.7080 5.3617 5.3617 k = 0.6374 0.1937 0.1703 ( 2208 PWs) bands (ev): -16.3645 -16.3645 -15.4354 -15.4354 -5.5065 -5.5065 -4.9715 -4.9715 -4.0220 -4.0220 -3.7915 -3.7915 -3.7751 -3.7751 -2.6617 -2.6617 5.3331 5.3331 k = 0.6301 0.2033 0.1614 ( 2208 PWs) bands (ev): -16.3863 -16.3863 -15.4054 -15.4054 -5.5584 -5.5584 -4.9921 -4.9921 -4.0015 -4.0015 -3.7918 -3.7918 -3.7732 -3.7732 -2.6162 -2.6162 5.3060 5.3060 k = 0.6229 0.2129 0.1524 ( 2208 PWs) bands (ev): -16.4071 -16.4071 -15.3764 -15.3764 -5.6084 -5.6084 -5.0117 -5.0117 -3.9825 -3.9825 -3.8073 -3.8073 -3.7561 -3.7561 -2.5718 -2.5718 5.2804 5.2804 k = 0.6157 0.2225 0.1434 ( 2204 PWs) bands (ev): -16.4269 -16.4269 -15.3485 -15.3485 -5.6566 -5.6566 -5.0304 -5.0304 -3.9649 -3.9649 -3.8219 -3.8219 -3.7396 -3.7396 -2.5286 -2.5286 5.2563 5.2563 k = 0.6084 0.2321 0.1345 ( 2204 PWs) bands (ev): -16.4455 -16.4455 -15.3217 -15.3217 -5.7027 -5.7027 -5.0481 -5.0481 -3.9487 -3.9487 -3.8356 -3.8356 -3.7239 -3.7239 -2.4870 -2.4870 5.2336 5.2336 k = 0.6012 0.2417 0.1255 ( 2204 PWs) bands (ev): -16.4631 -16.4631 -15.2962 -15.2962 -5.7466 -5.7466 -5.0647 -5.0647 -3.9337 -3.9337 -3.8485 -3.8485 -3.7090 -3.7090 -2.4471 -2.4471 5.2124 5.2124 k = 0.5940 0.2513 0.1165 ( 2208 PWs) bands (ev): -16.4795 -16.4795 -15.2720 -15.2720 -5.7882 -5.7882 -5.0804 -5.0804 -3.9201 -3.9201 -3.8604 -3.8604 -3.6950 -3.6950 -2.4092 -2.4092 5.1927 5.1927 k = 0.5867 0.2609 0.1076 ( 2208 PWs) bands (ev): -16.4948 -16.4948 -15.2492 -15.2492 -5.8273 -5.8273 -5.0949 -5.0949 -3.9077 -3.9077 -3.8715 -3.8715 -3.6818 -3.6818 -2.3733 -2.3733 5.1744 5.1744 k = 0.5795 0.2705 0.0986 ( 2210 PWs) bands (ev): -16.5089 -16.5089 -15.2279 -15.2279 -5.8637 -5.8637 -5.1084 -5.1084 -3.8966 -3.8966 -3.8815 -3.8815 -3.6696 -3.6696 -2.3396 -2.3396 5.1576 5.1576 k = 0.5723 0.2801 0.0897 ( 2210 PWs) bands (ev): -16.5218 -16.5218 -15.2081 -15.2081 -5.8974 -5.8974 -5.1208 -5.1208 -3.8919 -3.8919 -3.8852 -3.8852 -3.6583 -3.6583 -2.3083 -2.3083 5.1422 5.1422 k = 0.5651 0.2897 0.0807 ( 2210 PWs) bands (ev): -16.5336 -16.5336 -15.1900 -15.1900 -5.9283 -5.9283 -5.1321 -5.1321 -3.8997 -3.8997 -3.8766 -3.8766 -3.6480 -3.6480 -2.2795 -2.2795 5.1283 5.1283 k = 0.5578 0.2994 0.0717 ( 2210 PWs) bands (ev): -16.5442 -16.5442 -15.1736 -15.1736 -5.9561 -5.9561 -5.1422 -5.1422 -3.9074 -3.9074 -3.8686 -3.8686 -3.6386 -3.6386 -2.2534 -2.2534 5.1159 5.1159 k = 0.5506 0.3090 0.0628 ( 2210 PWs) bands (ev): -16.5535 -16.5535 -15.1590 -15.1590 -5.9809 -5.9809 -5.1511 -5.1511 -3.9140 -3.9140 -3.8615 -3.8615 -3.6303 -3.6303 -2.2301 -2.2301 5.1049 5.1049 k = 0.5434 0.3186 0.0538 ( 2214 PWs) bands (ev): -16.5616 -16.5616 -15.1462 -15.1462 -6.0026 -6.0026 -5.1589 -5.1589 -3.9198 -3.9198 -3.8554 -3.8554 -3.6231 -3.6231 -2.2097 -2.2097 5.0954 5.0954 k = 0.5361 0.3282 0.0448 ( 2216 PWs) bands (ev): -16.5685 -16.5685 -15.1353 -15.1353 -6.0211 -6.0211 -5.1656 -5.1656 -3.9247 -3.9247 -3.8503 -3.8503 -3.6170 -3.6170 -2.1923 -2.1923 5.0873 5.0873 k = 0.5289 0.3378 0.0359 ( 2212 PWs) bands (ev): -16.5741 -16.5741 -15.1263 -15.1263 -6.0363 -6.0363 -5.1710 -5.1710 -3.9287 -3.9287 -3.8461 -3.8461 -3.6119 -3.6119 -2.1779 -2.1779 5.0807 5.0807 k = 0.5217 0.3474 0.0269 ( 2216 PWs) bands (ev): -16.5785 -16.5785 -15.1193 -15.1193 -6.0482 -6.0482 -5.1752 -5.1752 -3.9319 -3.9319 -3.8429 -3.8429 -3.6080 -3.6080 -2.1666 -2.1666 5.0756 5.0756 k = 0.5145 0.3570 0.0179 ( 2212 PWs) bands (ev): -16.5816 -16.5816 -15.1142 -15.1142 -6.0568 -6.0568 -5.1782 -5.1782 -3.9341 -3.9341 -3.8405 -3.8405 -3.6051 -3.6051 -2.1585 -2.1585 5.0720 5.0720 k = 0.5072 0.3666 0.0090 ( 2212 PWs) bands (ev): -16.5835 -16.5835 -15.1112 -15.1112 -6.0619 -6.0619 -5.1800 -5.1800 -3.9354 -3.9354 -3.8391 -3.8391 -3.6034 -3.6034 -2.1537 -2.1537 5.0698 5.0698 k = 0.5000 0.3762-0.0000 ( 2214 PWs) bands (ev): -16.5842 -16.5842 -15.1102 -15.1102 -6.0636 -6.0636 -5.1806 -5.1806 -3.9359 -3.9359 -3.8386 -3.8386 -3.6028 -3.6028 -2.1522 -2.1522 5.0691 5.0691 Writing output data file N2.save init_run : 0.06s CPU 0.23s WALL ( 1 calls) electrons : 33.81s CPU 34.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 33.80s CPU 34.59s 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 : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 430 calls) cegterg : 30.30s CPU 30.79s WALL ( 469 calls) Called by sum_band: Called by *egterg: h_psi : 19.06s CPU 19.30s WALL ( 6982 calls) s_psi : 0.14s CPU 0.15s WALL ( 6982 calls) g_psi : 0.05s CPU 0.04s WALL ( 6083 calls) cdiaghg : 11.99s CPU 12.28s WALL ( 6513 calls) cegterg:over : 0.70s CPU 0.69s WALL ( 6083 calls) cegterg:upda : 0.58s CPU 0.58s WALL ( 6083 calls) cegterg:last : 0.24s CPU 0.24s WALL ( 899 calls) cdiaghg:chol : 0.64s CPU 0.68s WALL ( 6513 calls) cdiaghg:inve : 0.12s CPU 0.15s WALL ( 6513 calls) cdiaghg:para : 0.88s CPU 0.91s WALL ( 13026 calls) Called by h_psi: h_psi:vloc : 18.56s CPU 18.75s WALL ( 6982 calls) h_psi:vnl : 0.48s CPU 0.52s WALL ( 6982 calls) add_vuspsi : 0.19s CPU 0.17s WALL ( 6982 calls) General routines calbec : 0.28s CPU 0.33s WALL ( 6982 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 17.41s CPU 17.56s WALL ( 221756 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.11s WALL ( 860 calls) Parallel routines fft_scatter : 6.78s CPU 6.67s WALL ( 221779 calls) PWSCF : 40.35s CPU 57.00s WALL This run was terminated on: 20:56:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=