Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:42: 7 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./HCN.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 37 20 6 812 335 57 Max 38 21 7 815 350 60 Sum 1339 755 227 29275 12355 2095 bravais-lattice index = 14 lattice parameter (alat) = 7.2831 a.u. unit-cell volume = 293.3243 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.283110 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.425839 celldm(5)= -0.365965 celldm(6)= -0.208197 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.208197 0.978087 0.000000 ) a(3) = ( -0.365965 -0.513279 0.776283 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.212861 0.612176 ) b(2) = ( 0.000000 1.022404 0.676014 ) b(3) = ( 0.000000 0.000000 1.288191 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 485 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020619 k( 2) = ( -0.0065346 0.0052900 0.0088350), wk = 0.0020619 k( 3) = ( -0.0130692 0.0105801 0.0176699), wk = 0.0020619 k( 4) = ( -0.0196038 0.0158701 0.0265048), wk = 0.0020619 k( 5) = ( -0.0261384 0.0211601 0.0353398), wk = 0.0020619 k( 6) = ( -0.0326729 0.0264501 0.0441747), wk = 0.0020619 k( 7) = ( -0.0392075 0.0317402 0.0530097), wk = 0.0020619 k( 8) = ( -0.0457421 0.0370302 0.0618447), wk = 0.0020619 k( 9) = ( -0.0522767 0.0423202 0.0706796), wk = 0.0020619 k( 10) = ( -0.0588113 0.0476103 0.0795145), wk = 0.0020619 k( 11) = ( -0.0653459 0.0529003 0.0883495), wk = 0.0020619 k( 12) = ( -0.0718805 0.0581903 0.0971845), wk = 0.0020619 k( 13) = ( -0.0784151 0.0634804 0.1060194), wk = 0.0020619 k( 14) = ( -0.0849497 0.0687704 0.1148544), wk = 0.0020619 k( 15) = ( -0.0914842 0.0740604 0.1236893), wk = 0.0020619 k( 16) = ( -0.0980188 0.0793504 0.1325242), wk = 0.0020619 k( 17) = ( -0.1045534 0.0846405 0.1413592), wk = 0.0020619 k( 18) = ( -0.1110880 0.0899305 0.1501942), wk = 0.0020619 k( 19) = ( -0.1176226 0.0952205 0.1590291), wk = 0.0020619 k( 20) = ( -0.1241572 0.1005106 0.1678640), wk = 0.0020619 k( 21) = ( -0.1306918 0.1058006 0.1766990), wk = 0.0020619 k( 22) = ( -0.1372263 0.1110906 0.1855339), wk = 0.0020619 k( 23) = ( -0.1437609 0.1163807 0.1943689), wk = 0.0020619 k( 24) = ( -0.1502955 0.1216707 0.2032039), wk = 0.0020619 k( 25) = ( -0.1568301 0.1269607 0.2120388), wk = 0.0020619 k( 26) = ( -0.1633647 0.1322507 0.2208737), wk = 0.0020619 k( 27) = ( -0.1698993 0.1375408 0.2297087), wk = 0.0020619 k( 28) = ( -0.1764339 0.1428308 0.2385436), wk = 0.0020619 k( 29) = ( -0.1829685 0.1481208 0.2473786), wk = 0.0020619 k( 30) = ( -0.1895031 0.1534109 0.2562135), wk = 0.0020619 k( 31) = ( -0.1960376 0.1587009 0.2650485), wk = 0.0020619 k( 32) = ( -0.2025722 0.1639909 0.2738834), wk = 0.0020619 k( 33) = ( -0.2091068 0.1692809 0.2827184), wk = 0.0020619 k( 34) = ( -0.2156414 0.1745710 0.2915534), wk = 0.0020619 k( 35) = ( -0.2221760 0.1798610 0.3003883), wk = 0.0020619 k( 36) = ( -0.2287106 0.1851510 0.3092232), wk = 0.0020619 k( 37) = ( -0.2352452 0.1904411 0.3180582), wk = 0.0020619 k( 38) = ( -0.2417798 0.1957311 0.3268931), wk = 0.0020619 k( 39) = ( -0.2483143 0.2010211 0.3357281), wk = 0.0020619 k( 40) = ( -0.2548489 0.2063112 0.3445631), wk = 0.0020619 k( 41) = ( -0.2613835 0.2116012 0.3533980), wk = 0.0020619 k( 42) = ( -0.2679181 0.2168912 0.3622329), wk = 0.0020619 k( 43) = ( -0.2744527 0.2221812 0.3710679), wk = 0.0020619 k( 44) = ( -0.2809873 0.2274713 0.3799028), wk = 0.0020619 k( 45) = ( -0.2875219 0.2327613 0.3887378), wk = 0.0020619 k( 46) = ( -0.2940565 0.2380513 0.3975727), wk = 0.0020619 k( 47) = ( -0.3005911 0.2433414 0.4064077), wk = 0.0020619 k( 48) = ( -0.3071256 0.2486314 0.4152426), wk = 0.0020619 k( 49) = ( -0.3136602 0.2539214 0.4240776), wk = 0.0020619 k( 50) = ( -0.3201948 0.2592115 0.4329125), wk = 0.0020619 k( 51) = ( -0.3267294 0.2645015 0.4417475), wk = 0.0020619 k( 52) = ( -0.3332640 0.2697915 0.4505824), wk = 0.0020619 k( 53) = ( -0.3397986 0.2750815 0.4594174), wk = 0.0020619 k( 54) = ( -0.3463332 0.2803716 0.4682523), wk = 0.0020619 k( 55) = ( -0.3528678 0.2856616 0.4770873), wk = 0.0020619 k( 56) = ( -0.3594023 0.2909516 0.4859223), wk = 0.0020619 k( 57) = ( -0.3659369 0.2962417 0.4947572), wk = 0.0020619 k( 58) = ( -0.3724715 0.3015317 0.5035921), wk = 0.0020619 k( 59) = ( -0.3790061 0.3068217 0.5124271), wk = 0.0020619 k( 60) = ( -0.3855407 0.3121117 0.5212620), wk = 0.0020619 k( 61) = ( -0.3920753 0.3174018 0.5300970), wk = 0.0020619 k( 62) = ( -0.3986099 0.3226918 0.5389319), wk = 0.0020619 k( 63) = ( -0.4051445 0.3279818 0.5477669), wk = 0.0020619 k( 64) = ( -0.4116790 0.3332719 0.5566018), wk = 0.0020619 k( 65) = ( -0.4182136 0.3385619 0.5654368), wk = 0.0020619 k( 66) = ( -0.4247482 0.3438519 0.5742717), wk = 0.0020619 k( 67) = ( -0.4312828 0.3491419 0.5831067), wk = 0.0020619 k( 68) = ( -0.4312828 0.3491419 0.5831067), wk = 0.0020619 k( 69) = ( -0.4250562 0.3441012 0.5907303), wk = 0.0020619 k( 70) = ( -0.4188296 0.3390605 0.5983538), wk = 0.0020619 k( 71) = ( -0.4126030 0.3340198 0.6059774), wk = 0.0020619 k( 72) = ( -0.4063763 0.3289791 0.6136010), wk = 0.0020619 k( 73) = ( -0.4001497 0.3239384 0.6212246), wk = 0.0020619 k( 74) = ( -0.3939231 0.3188977 0.6288481), wk = 0.0020619 k( 75) = ( -0.3876965 0.3138570 0.6364717), wk = 0.0020619 k( 76) = ( -0.3814699 0.3088162 0.6440953), wk = 0.0020619 k( 77) = ( -0.3814699 0.3088162 0.6440953), wk = 0.0020619 k( 78) = ( -0.3721657 0.3012841 0.6440953), wk = 0.0020619 k( 79) = ( -0.3628616 0.2937520 0.6440953), wk = 0.0020619 k( 80) = ( -0.3535574 0.2862199 0.6440953), wk = 0.0020619 k( 81) = ( -0.3442533 0.2786878 0.6440953), wk = 0.0020619 k( 82) = ( -0.3349491 0.2711557 0.6440953), wk = 0.0020619 k( 83) = ( -0.3256450 0.2636236 0.6440953), wk = 0.0020619 k( 84) = ( -0.3163409 0.2560915 0.6440953), wk = 0.0020619 k( 85) = ( -0.3070367 0.2485594 0.6440953), wk = 0.0020619 k( 86) = ( -0.2977326 0.2410273 0.6440953), wk = 0.0020619 k( 87) = ( -0.2884284 0.2334952 0.6440953), wk = 0.0020619 k( 88) = ( -0.2791243 0.2259631 0.6440953), wk = 0.0020619 k( 89) = ( -0.2698201 0.2184310 0.6440953), wk = 0.0020619 k( 90) = ( -0.2605160 0.2108989 0.6440953), wk = 0.0020619 k( 91) = ( -0.2512119 0.2033668 0.6440953), wk = 0.0020619 k( 92) = ( -0.2419077 0.1958347 0.6440953), wk = 0.0020619 k( 93) = ( -0.2326036 0.1883026 0.6440953), wk = 0.0020619 k( 94) = ( -0.2232994 0.1807705 0.6440953), wk = 0.0020619 k( 95) = ( -0.2139953 0.1732384 0.6440953), wk = 0.0020619 k( 96) = ( -0.2046911 0.1657063 0.6440953), wk = 0.0020619 k( 97) = ( -0.1953870 0.1581742 0.6440953), wk = 0.0020619 k( 98) = ( -0.1860829 0.1506421 0.6440953), wk = 0.0020619 k( 99) = ( -0.1767787 0.1431100 0.6440953), wk = 0.0020619 k( 100) = ( -0.1674746 0.1355779 0.6440953), wk = 0.0020619 k( 101) = ( -0.1581704 0.1280458 0.6440953), wk = 0.0020619 k( 102) = ( -0.1488663 0.1205137 0.6440953), wk = 0.0020619 k( 103) = ( -0.1395621 0.1129816 0.6440953), wk = 0.0020619 k( 104) = ( -0.1302580 0.1054494 0.6440953), wk = 0.0020619 k( 105) = ( -0.1209539 0.0979173 0.6440953), wk = 0.0020619 k( 106) = ( -0.1116497 0.0903852 0.6440953), wk = 0.0020619 k( 107) = ( -0.1023456 0.0828531 0.6440953), wk = 0.0020619 k( 108) = ( -0.0930414 0.0753210 0.6440953), wk = 0.0020619 k( 109) = ( -0.0837373 0.0677889 0.6440953), wk = 0.0020619 k( 110) = ( -0.0744332 0.0602568 0.6440953), wk = 0.0020619 k( 111) = ( -0.0651290 0.0527247 0.6440953), wk = 0.0020619 k( 112) = ( -0.0558249 0.0451926 0.6440953), wk = 0.0020619 k( 113) = ( -0.0465207 0.0376605 0.6440953), wk = 0.0020619 k( 114) = ( -0.0372166 0.0301284 0.6440953), wk = 0.0020619 k( 115) = ( -0.0279124 0.0225963 0.6440953), wk = 0.0020619 k( 116) = ( -0.0186083 0.0150642 0.6440953), wk = 0.0020619 k( 117) = ( -0.0093041 0.0075321 0.6440953), wk = 0.0020619 k( 118) = ( 0.0000000 0.0000000 0.6440953), wk = 0.0020619 k( 119) = ( 0.0000000 0.0000000 0.6440953), wk = 0.0020619 k( 120) = ( 0.0075758 0.0093581 0.6440953), wk = 0.0020619 k( 121) = ( 0.0151515 0.0187161 0.6440953), wk = 0.0020619 k( 122) = ( 0.0227273 0.0280742 0.6440953), wk = 0.0020619 k( 123) = ( 0.0303030 0.0374323 0.6440953), wk = 0.0020619 k( 124) = ( 0.0378788 0.0467903 0.6440953), wk = 0.0020619 k( 125) = ( 0.0454546 0.0561484 0.6440953), wk = 0.0020619 k( 126) = ( 0.0530303 0.0655065 0.6440953), wk = 0.0020619 k( 127) = ( 0.0606061 0.0748645 0.6440953), wk = 0.0020619 k( 128) = ( 0.0681818 0.0842226 0.6440953), wk = 0.0020619 k( 129) = ( 0.0757576 0.0935807 0.6440953), wk = 0.0020619 k( 130) = ( 0.0833333 0.1029387 0.6440953), wk = 0.0020619 k( 131) = ( 0.0909091 0.1122968 0.6440953), wk = 0.0020619 k( 132) = ( 0.0984848 0.1216549 0.6440953), wk = 0.0020619 k( 133) = ( 0.1060606 0.1310130 0.6440953), wk = 0.0020619 k( 134) = ( 0.1136364 0.1403710 0.6440953), wk = 0.0020619 k( 135) = ( 0.1212121 0.1497291 0.6440953), wk = 0.0020619 k( 136) = ( 0.1287879 0.1590872 0.6440953), wk = 0.0020619 k( 137) = ( 0.1363636 0.1684452 0.6440953), wk = 0.0020619 k( 138) = ( 0.1439394 0.1778033 0.6440953), wk = 0.0020619 k( 139) = ( 0.1515151 0.1871614 0.6440953), wk = 0.0020619 k( 140) = ( 0.1590909 0.1965194 0.6440953), wk = 0.0020619 k( 141) = ( 0.1666667 0.2058775 0.6440953), wk = 0.0020619 k( 142) = ( 0.1742424 0.2152356 0.6440953), wk = 0.0020619 k( 143) = ( 0.1818182 0.2245936 0.6440953), wk = 0.0020619 k( 144) = ( 0.1893939 0.2339517 0.6440953), wk = 0.0020619 k( 145) = ( 0.1969697 0.2433098 0.6440953), wk = 0.0020619 k( 146) = ( 0.2045454 0.2526678 0.6440953), wk = 0.0020619 k( 147) = ( 0.2121212 0.2620259 0.6440953), wk = 0.0020619 k( 148) = ( 0.2196970 0.2713840 0.6440953), wk = 0.0020619 k( 149) = ( 0.2272727 0.2807420 0.6440953), wk = 0.0020619 k( 150) = ( 0.2348485 0.2901001 0.6440953), wk = 0.0020619 k( 151) = ( 0.2424242 0.2994582 0.6440953), wk = 0.0020619 k( 152) = ( 0.2500000 0.3088162 0.6440953), wk = 0.0020619 k( 153) = ( 0.2500000 0.3088162 0.6440953), wk = 0.0020619 k( 154) = ( 0.2432432 0.3142861 0.6358226), wk = 0.0020619 k( 155) = ( 0.2364865 0.3197560 0.6275500), wk = 0.0020619 k( 156) = ( 0.2297297 0.3252259 0.6192773), wk = 0.0020619 k( 157) = ( 0.2229730 0.3306958 0.6110047), wk = 0.0020619 k( 158) = ( 0.2162162 0.3361657 0.6027320), wk = 0.0020619 k( 159) = ( 0.2094595 0.3416355 0.5944594), wk = 0.0020619 k( 160) = ( 0.2027027 0.3471054 0.5861867), wk = 0.0020619 k( 161) = ( 0.1959460 0.3525753 0.5779141), wk = 0.0020619 k( 162) = ( 0.1891892 0.3580452 0.5696414), wk = 0.0020619 k( 163) = ( 0.1824324 0.3635151 0.5613688), wk = 0.0020619 k( 164) = ( 0.1756757 0.3689850 0.5530961), wk = 0.0020619 k( 165) = ( 0.1689189 0.3744549 0.5448235), wk = 0.0020619 k( 166) = ( 0.1621622 0.3799247 0.5365508), wk = 0.0020619 k( 167) = ( 0.1554054 0.3853946 0.5282782), wk = 0.0020619 k( 168) = ( 0.1486486 0.3908645 0.5200055), wk = 0.0020619 k( 169) = ( 0.1418919 0.3963344 0.5117329), wk = 0.0020619 k( 170) = ( 0.1351351 0.4018043 0.5034602), wk = 0.0020619 k( 171) = ( 0.1283784 0.4072742 0.4951876), wk = 0.0020619 k( 172) = ( 0.1216216 0.4127440 0.4869149), wk = 0.0020619 k( 173) = ( 0.1148649 0.4182139 0.4786422), wk = 0.0020619 k( 174) = ( 0.1081081 0.4236838 0.4703696), wk = 0.0020619 k( 175) = ( 0.1013514 0.4291537 0.4620969), wk = 0.0020619 k( 176) = ( 0.0945946 0.4346236 0.4538243), wk = 0.0020619 k( 177) = ( 0.0878378 0.4400935 0.4455516), wk = 0.0020619 k( 178) = ( 0.0810811 0.4455634 0.4372790), wk = 0.0020619 k( 179) = ( 0.0743243 0.4510332 0.4290063), wk = 0.0020619 k( 180) = ( 0.0675676 0.4565031 0.4207337), wk = 0.0020619 k( 181) = ( 0.0608108 0.4619730 0.4124610), wk = 0.0020619 k( 182) = ( 0.0540540 0.4674429 0.4041884), wk = 0.0020619 k( 183) = ( 0.0472973 0.4729128 0.3959157), wk = 0.0020619 k( 184) = ( 0.0405405 0.4783827 0.3876431), wk = 0.0020619 k( 185) = ( 0.0337838 0.4838525 0.3793704), wk = 0.0020619 k( 186) = ( 0.0270270 0.4893224 0.3710978), wk = 0.0020619 k( 187) = ( 0.0202703 0.4947923 0.3628251), wk = 0.0020619 k( 188) = ( 0.0135135 0.5002622 0.3545524), wk = 0.0020619 k( 189) = ( 0.0067568 0.5057321 0.3462798), wk = 0.0020619 k( 190) = ( 0.0000000 0.5112020 0.3380071), wk = 0.0020619 k( 191) = ( 0.0000000 0.5112020 0.3380071), wk = 0.0020619 k( 192) = ( 0.0100298 0.5149708 0.3323072), wk = 0.0020619 k( 193) = ( 0.0200597 0.5187396 0.3266072), wk = 0.0020619 k( 194) = ( 0.0300895 0.5225085 0.3209072), wk = 0.0020619 k( 195) = ( 0.0401193 0.5262773 0.3152072), wk = 0.0020619 k( 196) = ( 0.0501492 0.5300462 0.3095072), wk = 0.0020619 k( 197) = ( 0.0601790 0.5338150 0.3038072), wk = 0.0020619 k( 198) = ( 0.0702088 0.5375838 0.2981072), wk = 0.0020619 k( 199) = ( 0.0802387 0.5413527 0.2924072), wk = 0.0020619 k( 200) = ( 0.0902685 0.5451215 0.2867072), wk = 0.0020619 k( 201) = ( 0.1002983 0.5488903 0.2810073), wk = 0.0020619 k( 202) = ( 0.1103282 0.5526592 0.2753073), wk = 0.0020619 k( 203) = ( 0.1203580 0.5564280 0.2696073), wk = 0.0020619 k( 204) = ( 0.1303878 0.5601969 0.2639073), wk = 0.0020619 k( 205) = ( 0.1404177 0.5639657 0.2582073), wk = 0.0020619 k( 206) = ( 0.1504475 0.5677345 0.2525073), wk = 0.0020619 k( 207) = ( 0.1604773 0.5715034 0.2468073), wk = 0.0020619 k( 208) = ( 0.1705072 0.5752722 0.2411073), wk = 0.0020619 k( 209) = ( 0.1805370 0.5790410 0.2354073), wk = 0.0020619 k( 210) = ( 0.1905668 0.5828099 0.2297074), wk = 0.0020619 k( 211) = ( 0.2005967 0.5865787 0.2240074), wk = 0.0020619 k( 212) = ( 0.2106265 0.5903476 0.2183074), wk = 0.0020619 k( 213) = ( 0.2206563 0.5941164 0.2126074), wk = 0.0020619 k( 214) = ( 0.2306862 0.5978852 0.2069074), wk = 0.0020619 k( 215) = ( 0.2407160 0.6016541 0.2012074), wk = 0.0020619 k( 216) = ( 0.2507458 0.6054229 0.1955074), wk = 0.0020619 k( 217) = ( 0.2607757 0.6091917 0.1898074), wk = 0.0020619 k( 218) = ( 0.2708055 0.6129606 0.1841074), wk = 0.0020619 k( 219) = ( 0.2808353 0.6167294 0.1784074), wk = 0.0020619 k( 220) = ( 0.2908652 0.6204983 0.1727075), wk = 0.0020619 k( 221) = ( 0.3008950 0.6242671 0.1670075), wk = 0.0020619 k( 222) = ( 0.3109248 0.6280359 0.1613075), wk = 0.0020619 k( 223) = ( 0.3209547 0.6318048 0.1556075), wk = 0.0020619 k( 224) = ( 0.3309845 0.6355736 0.1499075), wk = 0.0020619 k( 225) = ( 0.3410143 0.6393424 0.1442075), wk = 0.0020619 k( 226) = ( 0.3510441 0.6431113 0.1385075), wk = 0.0020619 k( 227) = ( 0.3610740 0.6468801 0.1328075), wk = 0.0020619 k( 228) = ( 0.3711038 0.6506490 0.1271075), wk = 0.0020619 k( 229) = ( 0.3811336 0.6544178 0.1214075), wk = 0.0020619 k( 230) = ( 0.3911635 0.6581866 0.1157076), wk = 0.0020619 k( 231) = ( 0.4011933 0.6619555 0.1100076), wk = 0.0020619 k( 232) = ( 0.4112231 0.6657243 0.1043076), wk = 0.0020619 k( 233) = ( 0.4212530 0.6694931 0.0986076), wk = 0.0020619 k( 234) = ( 0.4312828 0.6732620 0.0929076), wk = 0.0020619 k( 235) = ( 0.4312828 0.6732620 0.0929076), wk = 0.0020619 k( 236) = ( 0.4375298 0.6682048 0.0844615), wk = 0.0020619 k( 237) = ( 0.4437769 0.6631475 0.0760153), wk = 0.0020619 k( 238) = ( 0.4500239 0.6580903 0.0675692), wk = 0.0020619 k( 239) = ( 0.4562709 0.6530331 0.0591230), wk = 0.0020619 k( 240) = ( 0.4625179 0.6479758 0.0506769), wk = 0.0020619 k( 241) = ( 0.4687649 0.6429186 0.0422307), wk = 0.0020619 k( 242) = ( 0.4750119 0.6378614 0.0337846), wk = 0.0020619 k( 243) = ( 0.4812590 0.6328042 0.0253384), wk = 0.0020619 k( 244) = ( 0.4875060 0.6277469 0.0168923), wk = 0.0020619 k( 245) = ( 0.4937530 0.6226897 0.0084461), wk = 0.0020619 k( 246) = ( 0.5000000 0.6176325 -0.0000000), wk = 0.0020619 k( 247) = ( 0.5000000 0.6176325 -0.0000000), wk = 0.0020619 k( 248) = ( 0.4923077 0.6081304 -0.0000000), wk = 0.0020619 k( 249) = ( 0.4846154 0.5986284 -0.0000000), wk = 0.0020619 k( 250) = ( 0.4769231 0.5891264 -0.0000000), wk = 0.0020619 k( 251) = ( 0.4692308 0.5796243 -0.0000000), wk = 0.0020619 k( 252) = ( 0.4615385 0.5701223 -0.0000000), wk = 0.0020619 k( 253) = ( 0.4538462 0.5606202 -0.0000000), wk = 0.0020619 k( 254) = ( 0.4461539 0.5511182 -0.0000000), wk = 0.0020619 k( 255) = ( 0.4384615 0.5416162 -0.0000000), wk = 0.0020619 k( 256) = ( 0.4307692 0.5321141 -0.0000000), wk = 0.0020619 k( 257) = ( 0.4230769 0.5226121 -0.0000000), wk = 0.0020619 k( 258) = ( 0.4153846 0.5131101 -0.0000000), wk = 0.0020619 k( 259) = ( 0.4076923 0.5036080 -0.0000000), wk = 0.0020619 k( 260) = ( 0.4000000 0.4941060 -0.0000000), wk = 0.0020619 k( 261) = ( 0.3923077 0.4846039 -0.0000000), wk = 0.0020619 k( 262) = ( 0.3846154 0.4751019 -0.0000000), wk = 0.0020619 k( 263) = ( 0.3769231 0.4655999 -0.0000000), wk = 0.0020619 k( 264) = ( 0.3692308 0.4560978 -0.0000000), wk = 0.0020619 k( 265) = ( 0.3615385 0.4465958 -0.0000000), wk = 0.0020619 k( 266) = ( 0.3538462 0.4370937 -0.0000000), wk = 0.0020619 k( 267) = ( 0.3461538 0.4275917 -0.0000000), wk = 0.0020619 k( 268) = ( 0.3384615 0.4180897 -0.0000000), wk = 0.0020619 k( 269) = ( 0.3307692 0.4085876 -0.0000000), wk = 0.0020619 k( 270) = ( 0.3230769 0.3990856 -0.0000000), wk = 0.0020619 k( 271) = ( 0.3153846 0.3895836 -0.0000000), wk = 0.0020619 k( 272) = ( 0.3076923 0.3800815 -0.0000000), wk = 0.0020619 k( 273) = ( 0.3000000 0.3705795 -0.0000000), wk = 0.0020619 k( 274) = ( 0.2923077 0.3610774 -0.0000000), wk = 0.0020619 k( 275) = ( 0.2846154 0.3515754 -0.0000000), wk = 0.0020619 k( 276) = ( 0.2769231 0.3420734 -0.0000000), wk = 0.0020619 k( 277) = ( 0.2692308 0.3325713 -0.0000000), wk = 0.0020619 k( 278) = ( 0.2615385 0.3230693 -0.0000000), wk = 0.0020619 k( 279) = ( 0.2538461 0.3135672 -0.0000000), wk = 0.0020619 k( 280) = ( 0.2461539 0.3040652 -0.0000000), wk = 0.0020619 k( 281) = ( 0.2384615 0.2945632 -0.0000000), wk = 0.0020619 k( 282) = ( 0.2307692 0.2850611 -0.0000000), wk = 0.0020619 k( 283) = ( 0.2230769 0.2755591 -0.0000000), wk = 0.0020619 k( 284) = ( 0.2153846 0.2660571 -0.0000000), wk = 0.0020619 k( 285) = ( 0.2076923 0.2565550 -0.0000000), wk = 0.0020619 k( 286) = ( 0.2000000 0.2470530 -0.0000000), wk = 0.0020619 k( 287) = ( 0.1923077 0.2375509 -0.0000000), wk = 0.0020619 k( 288) = ( 0.1846154 0.2280489 -0.0000000), wk = 0.0020619 k( 289) = ( 0.1769231 0.2185469 -0.0000000), wk = 0.0020619 k( 290) = ( 0.1692308 0.2090448 -0.0000000), wk = 0.0020619 k( 291) = ( 0.1615385 0.1995428 -0.0000000), wk = 0.0020619 k( 292) = ( 0.1538461 0.1900408 -0.0000000), wk = 0.0020619 k( 293) = ( 0.1461539 0.1805387 -0.0000000), wk = 0.0020619 k( 294) = ( 0.1384615 0.1710367 -0.0000000), wk = 0.0020619 k( 295) = ( 0.1307692 0.1615346 -0.0000000), wk = 0.0020619 k( 296) = ( 0.1230769 0.1520326 -0.0000000), wk = 0.0020619 k( 297) = ( 0.1153846 0.1425306 -0.0000000), wk = 0.0020619 k( 298) = ( 0.1076923 0.1330285 -0.0000000), wk = 0.0020619 k( 299) = ( 0.1000000 0.1235265 -0.0000000), wk = 0.0020619 k( 300) = ( 0.0923077 0.1140245 -0.0000000), wk = 0.0020619 k( 301) = ( 0.0846154 0.1045224 -0.0000000), wk = 0.0020619 k( 302) = ( 0.0769231 0.0950204 -0.0000000), wk = 0.0020619 k( 303) = ( 0.0692308 0.0855183 -0.0000000), wk = 0.0020619 k( 304) = ( 0.0615385 0.0760163 -0.0000000), wk = 0.0020619 k( 305) = ( 0.0538462 0.0665143 -0.0000000), wk = 0.0020619 k( 306) = ( 0.0461539 0.0570122 -0.0000000), wk = 0.0020619 k( 307) = ( 0.0384615 0.0475102 -0.0000000), wk = 0.0020619 k( 308) = ( 0.0307692 0.0380082 -0.0000000), wk = 0.0020619 k( 309) = ( 0.0230769 0.0285061 -0.0000000), wk = 0.0020619 k( 310) = ( 0.0153846 0.0190041 -0.0000000), wk = 0.0020619 k( 311) = ( 0.0076923 0.0095020 -0.0000000), wk = 0.0020619 k( 312) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020619 k( 313) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020619 k( 314) = ( 0.0068210 -0.0055219 0.0083513), wk = 0.0020619 k( 315) = ( 0.0136420 -0.0110438 0.0167027), wk = 0.0020619 k( 316) = ( 0.0204630 -0.0165657 0.0250540), wk = 0.0020619 k( 317) = ( 0.0272841 -0.0220876 0.0334053), wk = 0.0020619 k( 318) = ( 0.0341051 -0.0276095 0.0417566), wk = 0.0020619 k( 319) = ( 0.0409261 -0.0331314 0.0501080), wk = 0.0020619 k( 320) = ( 0.0477471 -0.0386533 0.0584593), wk = 0.0020619 k( 321) = ( 0.0545681 -0.0441752 0.0668106), wk = 0.0020619 k( 322) = ( 0.0613891 -0.0496971 0.0751620), wk = 0.0020619 k( 323) = ( 0.0682102 -0.0552191 0.0835133), wk = 0.0020619 k( 324) = ( 0.0750312 -0.0607410 0.0918646), wk = 0.0020619 k( 325) = ( 0.0818522 -0.0662629 0.1002159), wk = 0.0020619 k( 326) = ( 0.0886732 -0.0717848 0.1085673), wk = 0.0020619 k( 327) = ( 0.0954942 -0.0773067 0.1169186), wk = 0.0020619 k( 328) = ( 0.1023152 -0.0828286 0.1252699), wk = 0.0020619 k( 329) = ( 0.1091363 -0.0883505 0.1336213), wk = 0.0020619 k( 330) = ( 0.1159573 -0.0938724 0.1419726), wk = 0.0020619 k( 331) = ( 0.1227783 -0.0993943 0.1503239), wk = 0.0020619 k( 332) = ( 0.1295993 -0.1049162 0.1586752), wk = 0.0020619 k( 333) = ( 0.1364203 -0.1104381 0.1670266), wk = 0.0020619 k( 334) = ( 0.1432413 -0.1159600 0.1753779), wk = 0.0020619 k( 335) = ( 0.1500624 -0.1214819 0.1837292), wk = 0.0020619 k( 336) = ( 0.1568834 -0.1270038 0.1920806), wk = 0.0020619 k( 337) = ( 0.1637044 -0.1325257 0.2004319), wk = 0.0020619 k( 338) = ( 0.1705254 -0.1380476 0.2087832), wk = 0.0020619 k( 339) = ( 0.1773464 -0.1435695 0.2171346), wk = 0.0020619 k( 340) = ( 0.1841674 -0.1490914 0.2254859), wk = 0.0020619 k( 341) = ( 0.1909885 -0.1546133 0.2338372), wk = 0.0020619 k( 342) = ( 0.1978095 -0.1601352 0.2421885), wk = 0.0020619 k( 343) = ( 0.2046305 -0.1656572 0.2505399), wk = 0.0020619 k( 344) = ( 0.2114515 -0.1711791 0.2588912), wk = 0.0020619 k( 345) = ( 0.2182725 -0.1767010 0.2672425), wk = 0.0020619 k( 346) = ( 0.2250935 -0.1822229 0.2755939), wk = 0.0020619 k( 347) = ( 0.2319145 -0.1877448 0.2839452), wk = 0.0020619 k( 348) = ( 0.2387356 -0.1932667 0.2922965), wk = 0.0020619 k( 349) = ( 0.2455566 -0.1987886 0.3006478), wk = 0.0020619 k( 350) = ( 0.2523776 -0.2043105 0.3089992), wk = 0.0020619 k( 351) = ( 0.2591986 -0.2098324 0.3173505), wk = 0.0020619 k( 352) = ( 0.2660196 -0.2153543 0.3257018), wk = 0.0020619 k( 353) = ( 0.2728406 -0.2208762 0.3340532), wk = 0.0020619 k( 354) = ( 0.2796617 -0.2263981 0.3424045), wk = 0.0020619 k( 355) = ( 0.2864827 -0.2319200 0.3507558), wk = 0.0020619 k( 356) = ( 0.2933037 -0.2374419 0.3591071), wk = 0.0020619 k( 357) = ( 0.3001247 -0.2429638 0.3674585), wk = 0.0020619 k( 358) = ( 0.3069457 -0.2484857 0.3758098), wk = 0.0020619 k( 359) = ( 0.3137667 -0.2540076 0.3841611), wk = 0.0020619 k( 360) = ( 0.3205878 -0.2595295 0.3925125), wk = 0.0020619 k( 361) = ( 0.3274088 -0.2650515 0.4008638), wk = 0.0020619 k( 362) = ( 0.3342298 -0.2705734 0.4092151), wk = 0.0020619 k( 363) = ( 0.3410508 -0.2760953 0.4175664), wk = 0.0020619 k( 364) = ( 0.3478718 -0.2816172 0.4259178), wk = 0.0020619 k( 365) = ( 0.3546928 -0.2871391 0.4342691), wk = 0.0020619 k( 366) = ( 0.3615139 -0.2926610 0.4426204), wk = 0.0020619 k( 367) = ( 0.3683349 -0.2981829 0.4509718), wk = 0.0020619 k( 368) = ( 0.3751559 -0.3037048 0.4593231), wk = 0.0020619 k( 369) = ( 0.3819769 -0.3092267 0.4676744), wk = 0.0020619 k( 370) = ( 0.3887979 -0.3147486 0.4760257), wk = 0.0020619 k( 371) = ( 0.3956189 -0.3202705 0.4843771), wk = 0.0020619 k( 372) = ( 0.4024399 -0.3257924 0.4927284), wk = 0.0020619 k( 373) = ( 0.4092610 -0.3313143 0.5010797), wk = 0.0020619 k( 374) = ( 0.4160820 -0.3368362 0.5094311), wk = 0.0020619 k( 375) = ( 0.4229030 -0.3423581 0.5177824), wk = 0.0020619 k( 376) = ( 0.4297240 -0.3478800 0.5261337), wk = 0.0020619 k( 377) = ( 0.4365450 -0.3534019 0.5344850), wk = 0.0020619 k( 378) = ( 0.4433660 -0.3589238 0.5428364), wk = 0.0020619 k( 379) = ( 0.4501870 -0.3644457 0.5511877), wk = 0.0020619 k( 380) = ( 0.4501870 -0.3644457 0.5511877), wk = 0.0020619 k( 381) = ( 0.4513192 -0.3537440 0.5456173), wk = 0.0020619 k( 382) = ( 0.4524513 -0.3430423 0.5400468), wk = 0.0020619 k( 383) = ( 0.4535834 -0.3323405 0.5344764), wk = 0.0020619 k( 384) = ( 0.4547155 -0.3216388 0.5289059), wk = 0.0020619 k( 385) = ( 0.4558476 -0.3109371 0.5233355), wk = 0.0020619 k( 386) = ( 0.4569797 -0.3002353 0.5177650), wk = 0.0020619 k( 387) = ( 0.4581118 -0.2895336 0.5121946), wk = 0.0020619 k( 388) = ( 0.4592440 -0.2788319 0.5066241), wk = 0.0020619 k( 389) = ( 0.4603761 -0.2681302 0.5010537), wk = 0.0020619 k( 390) = ( 0.4615082 -0.2574284 0.4954833), wk = 0.0020619 k( 391) = ( 0.4626403 -0.2467267 0.4899128), wk = 0.0020619 k( 392) = ( 0.4637724 -0.2360250 0.4843424), wk = 0.0020619 k( 393) = ( 0.4649045 -0.2253232 0.4787719), wk = 0.0020619 k( 394) = ( 0.4660366 -0.2146215 0.4732015), wk = 0.0020619 k( 395) = ( 0.4671687 -0.2039198 0.4676310), wk = 0.0020619 k( 396) = ( 0.4683008 -0.1932180 0.4620606), wk = 0.0020619 k( 397) = ( 0.4694330 -0.1825163 0.4564902), wk = 0.0020619 k( 398) = ( 0.4705651 -0.1718146 0.4509197), wk = 0.0020619 k( 399) = ( 0.4716972 -0.1611128 0.4453493), wk = 0.0020619 k( 400) = ( 0.4728293 -0.1504111 0.4397788), wk = 0.0020619 k( 401) = ( 0.4739614 -0.1397094 0.4342084), wk = 0.0020619 k( 402) = ( 0.4750935 -0.1290076 0.4286379), wk = 0.0020619 k( 403) = ( 0.4762256 -0.1183059 0.4230675), wk = 0.0020619 k( 404) = ( 0.4773578 -0.1076042 0.4174970), wk = 0.0020619 k( 405) = ( 0.4784899 -0.0969024 0.4119266), wk = 0.0020619 k( 406) = ( 0.4796220 -0.0862007 0.4063562), wk = 0.0020619 k( 407) = ( 0.4807541 -0.0754990 0.4007857), wk = 0.0020619 k( 408) = ( 0.4818862 -0.0647972 0.3952153), wk = 0.0020619 k( 409) = ( 0.4830183 -0.0540955 0.3896448), wk = 0.0020619 k( 410) = ( 0.4841504 -0.0433938 0.3840744), wk = 0.0020619 k( 411) = ( 0.4852825 -0.0326920 0.3785039), wk = 0.0020619 k( 412) = ( 0.4864147 -0.0219903 0.3729335), wk = 0.0020619 k( 413) = ( 0.4875468 -0.0112886 0.3673630), wk = 0.0020619 k( 414) = ( 0.4886789 -0.0005868 0.3617926), wk = 0.0020619 k( 415) = ( 0.4898110 0.0101149 0.3562222), wk = 0.0020619 k( 416) = ( 0.4909431 0.0208166 0.3506517), wk = 0.0020619 k( 417) = ( 0.4920752 0.0315184 0.3450813), wk = 0.0020619 k( 418) = ( 0.4932073 0.0422201 0.3395108), wk = 0.0020619 k( 419) = ( 0.4943394 0.0529218 0.3339404), wk = 0.0020619 k( 420) = ( 0.4954715 0.0636236 0.3283699), wk = 0.0020619 k( 421) = ( 0.4966037 0.0743253 0.3227995), wk = 0.0020619 k( 422) = ( 0.4977358 0.0850270 0.3172291), wk = 0.0020619 k( 423) = ( 0.4988679 0.0957288 0.3116586), wk = 0.0020619 k( 424) = ( 0.5000000 0.1064305 0.3060882), wk = 0.0020619 k( 425) = ( 0.5000000 0.1064305 0.3060882), wk = 0.0020619 k( 426) = ( 0.4935897 0.1116199 0.3147550), wk = 0.0020619 k( 427) = ( 0.4871795 0.1168093 0.3234219), wk = 0.0020619 k( 428) = ( 0.4807692 0.1219986 0.3320887), wk = 0.0020619 k( 429) = ( 0.4743590 0.1271880 0.3407556), wk = 0.0020619 k( 430) = ( 0.4679487 0.1323774 0.3494224), wk = 0.0020619 k( 431) = ( 0.4615385 0.1375668 0.3580893), wk = 0.0020619 k( 432) = ( 0.4551282 0.1427561 0.3667561), wk = 0.0020619 k( 433) = ( 0.4487179 0.1479455 0.3754230), wk = 0.0020619 k( 434) = ( 0.4423077 0.1531349 0.3840898), wk = 0.0020619 k( 435) = ( 0.4358974 0.1583243 0.3927567), wk = 0.0020619 k( 436) = ( 0.4294872 0.1635137 0.4014235), wk = 0.0020619 k( 437) = ( 0.4230769 0.1687030 0.4100904), wk = 0.0020619 k( 438) = ( 0.4166667 0.1738924 0.4187572), wk = 0.0020619 k( 439) = ( 0.4102564 0.1790818 0.4274241), wk = 0.0020619 k( 440) = ( 0.4038462 0.1842712 0.4360909), wk = 0.0020619 k( 441) = ( 0.3974359 0.1894605 0.4447578), wk = 0.0020619 k( 442) = ( 0.3910256 0.1946499 0.4534246), wk = 0.0020619 k( 443) = ( 0.3846154 0.1998393 0.4620915), wk = 0.0020619 k( 444) = ( 0.3782051 0.2050287 0.4707583), wk = 0.0020619 k( 445) = ( 0.3717949 0.2102181 0.4794252), wk = 0.0020619 k( 446) = ( 0.3653846 0.2154074 0.4880920), wk = 0.0020619 k( 447) = ( 0.3589744 0.2205968 0.4967589), wk = 0.0020619 k( 448) = ( 0.3525641 0.2257862 0.5054257), wk = 0.0020619 k( 449) = ( 0.3461538 0.2309756 0.5140926), wk = 0.0020619 k( 450) = ( 0.3397436 0.2361649 0.5227594), wk = 0.0020619 k( 451) = ( 0.3333333 0.2413543 0.5314263), wk = 0.0020619 k( 452) = ( 0.3269231 0.2465437 0.5400931), wk = 0.0020619 k( 453) = ( 0.3205128 0.2517331 0.5487600), wk = 0.0020619 k( 454) = ( 0.3141026 0.2569225 0.5574268), wk = 0.0020619 k( 455) = ( 0.3076923 0.2621118 0.5660937), wk = 0.0020619 k( 456) = ( 0.3012821 0.2673012 0.5747605), wk = 0.0020619 k( 457) = ( 0.2948718 0.2724906 0.5834274), wk = 0.0020619 k( 458) = ( 0.2884615 0.2776800 0.5920942), wk = 0.0020619 k( 459) = ( 0.2820513 0.2828693 0.6007611), wk = 0.0020619 k( 460) = ( 0.2756410 0.2880587 0.6094279), wk = 0.0020619 k( 461) = ( 0.2692308 0.2932481 0.6180948), wk = 0.0020619 k( 462) = ( 0.2628205 0.2984375 0.6267616), wk = 0.0020619 k( 463) = ( 0.2564103 0.3036269 0.6354284), wk = 0.0020619 k( 464) = ( 0.2500000 0.3088162 0.6440953), wk = 0.0020619 k( 465) = ( 0.3814699 -0.3088162 0.6440953), wk = 0.0020619 k( 466) = ( 0.3877169 -0.3138735 0.6356492), wk = 0.0020619 k( 467) = ( 0.3939639 -0.3189307 0.6272030), wk = 0.0020619 k( 468) = ( 0.4002109 -0.3239879 0.6187569), wk = 0.0020619 k( 469) = ( 0.4064579 -0.3290452 0.6103107), wk = 0.0020619 k( 470) = ( 0.4127050 -0.3341024 0.6018646), wk = 0.0020619 k( 471) = ( 0.4189520 -0.3391596 0.5934184), wk = 0.0020619 k( 472) = ( 0.4251990 -0.3442168 0.5849723), wk = 0.0020619 k( 473) = ( 0.4314460 -0.3492741 0.5765261), wk = 0.0020619 k( 474) = ( 0.4376930 -0.3543313 0.5680800), wk = 0.0020619 k( 475) = ( 0.4439400 -0.3593885 0.5596338), wk = 0.0020619 k( 476) = ( 0.4501870 -0.3644457 0.5511877), wk = 0.0020619 k( 477) = ( 0.5498129 0.5773067 0.0609886), wk = 0.0020619 k( 478) = ( 0.5435863 0.5823475 0.0533650), wk = 0.0020619 k( 479) = ( 0.5373597 0.5873882 0.0457415), wk = 0.0020619 k( 480) = ( 0.5311331 0.5924289 0.0381179), wk = 0.0020619 k( 481) = ( 0.5249065 0.5974696 0.0304943), wk = 0.0020619 k( 482) = ( 0.5186799 0.6025103 0.0228707), wk = 0.0020619 k( 483) = ( 0.5124532 0.6075510 0.0152472), wk = 0.0020619 k( 484) = ( 0.5062266 0.6125918 0.0076236), wk = 0.0020619 k( 485) = ( 0.5000000 0.6176325 -0.0000000), wk = 0.0020619 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020619 k( 2) = ( -0.0065346 0.0065346 0.0065346), wk = 0.0020619 k( 3) = ( -0.0130692 0.0130692 0.0130692), wk = 0.0020619 k( 4) = ( -0.0196038 0.0196038 0.0196038), wk = 0.0020619 k( 5) = ( -0.0261384 0.0261384 0.0261384), wk = 0.0020619 k( 6) = ( -0.0326729 0.0326729 0.0326729), wk = 0.0020619 k( 7) = ( -0.0392075 0.0392075 0.0392075), wk = 0.0020619 k( 8) = ( -0.0457421 0.0457421 0.0457421), wk = 0.0020619 k( 9) = ( -0.0522767 0.0522767 0.0522767), wk = 0.0020619 k( 10) = ( -0.0588113 0.0588113 0.0588113), wk = 0.0020619 k( 11) = ( -0.0653459 0.0653459 0.0653459), wk = 0.0020619 k( 12) = ( -0.0718805 0.0718805 0.0718805), wk = 0.0020619 k( 13) = ( -0.0784151 0.0784151 0.0784151), wk = 0.0020619 k( 14) = ( -0.0849497 0.0849497 0.0849497), wk = 0.0020619 k( 15) = ( -0.0914842 0.0914842 0.0914842), wk = 0.0020619 k( 16) = ( -0.0980188 0.0980188 0.0980188), wk = 0.0020619 k( 17) = ( -0.1045534 0.1045534 0.1045534), wk = 0.0020619 k( 18) = ( -0.1110880 0.1110880 0.1110880), wk = 0.0020619 k( 19) = ( -0.1176226 0.1176226 0.1176226), wk = 0.0020619 k( 20) = ( -0.1241572 0.1241572 0.1241572), wk = 0.0020619 k( 21) = ( -0.1306918 0.1306918 0.1306918), wk = 0.0020619 k( 22) = ( -0.1372263 0.1372263 0.1372263), wk = 0.0020619 k( 23) = ( -0.1437609 0.1437609 0.1437609), wk = 0.0020619 k( 24) = ( -0.1502955 0.1502955 0.1502955), wk = 0.0020619 k( 25) = ( -0.1568301 0.1568301 0.1568301), wk = 0.0020619 k( 26) = ( -0.1633647 0.1633647 0.1633647), wk = 0.0020619 k( 27) = ( -0.1698993 0.1698993 0.1698993), wk = 0.0020619 k( 28) = ( -0.1764339 0.1764339 0.1764339), wk = 0.0020619 k( 29) = ( -0.1829685 0.1829685 0.1829685), wk = 0.0020619 k( 30) = ( -0.1895031 0.1895031 0.1895030), wk = 0.0020619 k( 31) = ( -0.1960376 0.1960376 0.1960376), wk = 0.0020619 k( 32) = ( -0.2025722 0.2025722 0.2025722), wk = 0.0020619 k( 33) = ( -0.2091068 0.2091068 0.2091068), wk = 0.0020619 k( 34) = ( -0.2156414 0.2156414 0.2156414), wk = 0.0020619 k( 35) = ( -0.2221760 0.2221760 0.2221760), wk = 0.0020619 k( 36) = ( -0.2287106 0.2287106 0.2287106), wk = 0.0020619 k( 37) = ( -0.2352452 0.2352452 0.2352452), wk = 0.0020619 k( 38) = ( -0.2417798 0.2417798 0.2417798), wk = 0.0020619 k( 39) = ( -0.2483143 0.2483144 0.2483143), wk = 0.0020619 k( 40) = ( -0.2548489 0.2548489 0.2548489), wk = 0.0020619 k( 41) = ( -0.2613835 0.2613835 0.2613835), wk = 0.0020619 k( 42) = ( -0.2679181 0.2679181 0.2679181), wk = 0.0020619 k( 43) = ( -0.2744527 0.2744527 0.2744527), wk = 0.0020619 k( 44) = ( -0.2809873 0.2809873 0.2809873), wk = 0.0020619 k( 45) = ( -0.2875219 0.2875219 0.2875219), wk = 0.0020619 k( 46) = ( -0.2940565 0.2940565 0.2940565), wk = 0.0020619 k( 47) = ( -0.3005911 0.3005911 0.3005911), wk = 0.0020619 k( 48) = ( -0.3071256 0.3071256 0.3071256), wk = 0.0020619 k( 49) = ( -0.3136602 0.3136602 0.3136602), wk = 0.0020619 k( 50) = ( -0.3201948 0.3201948 0.3201948), wk = 0.0020619 k( 51) = ( -0.3267294 0.3267294 0.3267294), wk = 0.0020619 k( 52) = ( -0.3332640 0.3332640 0.3332640), wk = 0.0020619 k( 53) = ( -0.3397986 0.3397986 0.3397986), wk = 0.0020619 k( 54) = ( -0.3463332 0.3463332 0.3463332), wk = 0.0020619 k( 55) = ( -0.3528678 0.3528678 0.3528678), wk = 0.0020619 k( 56) = ( -0.3594023 0.3594023 0.3594023), wk = 0.0020619 k( 57) = ( -0.3659369 0.3659369 0.3659369), wk = 0.0020619 k( 58) = ( -0.3724715 0.3724715 0.3724715), wk = 0.0020619 k( 59) = ( -0.3790061 0.3790061 0.3790061), wk = 0.0020619 k( 60) = ( -0.3855407 0.3855407 0.3855407), wk = 0.0020619 k( 61) = ( -0.3920753 0.3920753 0.3920753), wk = 0.0020619 k( 62) = ( -0.3986099 0.3986099 0.3986099), wk = 0.0020619 k( 63) = ( -0.4051445 0.4051445 0.4051445), wk = 0.0020619 k( 64) = ( -0.4116790 0.4116791 0.4116790), wk = 0.0020619 k( 65) = ( -0.4182136 0.4182136 0.4182136), wk = 0.0020619 k( 66) = ( -0.4247482 0.4247482 0.4247482), wk = 0.0020619 k( 67) = ( -0.4312828 0.4312828 0.4312828), wk = 0.0020619 k( 68) = ( -0.4312828 0.4312828 0.4312828), wk = 0.0020619 k( 69) = ( -0.4250562 0.4250562 0.4375094), wk = 0.0020619 k( 70) = ( -0.4188296 0.4188296 0.4437360), wk = 0.0020619 k( 71) = ( -0.4126030 0.4126030 0.4499627), wk = 0.0020619 k( 72) = ( -0.4063763 0.4063763 0.4561893), wk = 0.0020619 k( 73) = ( -0.4001497 0.4001497 0.4624159), wk = 0.0020619 k( 74) = ( -0.3939231 0.3939231 0.4686425), wk = 0.0020619 k( 75) = ( -0.3876965 0.3876965 0.4748691), wk = 0.0020619 k( 76) = ( -0.3814699 0.3814699 0.4810958), wk = 0.0020619 k( 77) = ( -0.3814699 0.3814699 0.4810958), wk = 0.0020619 k( 78) = ( -0.3721657 0.3721657 0.4815568), wk = 0.0020619 k( 79) = ( -0.3628616 0.3628616 0.4820179), wk = 0.0020619 k( 80) = ( -0.3535574 0.3535574 0.4824790), wk = 0.0020619 k( 81) = ( -0.3442533 0.3442533 0.4829401), wk = 0.0020619 k( 82) = ( -0.3349491 0.3349491 0.4834012), wk = 0.0020619 k( 83) = ( -0.3256450 0.3256450 0.4838622), wk = 0.0020619 k( 84) = ( -0.3163409 0.3163409 0.4843233), wk = 0.0020619 k( 85) = ( -0.3070367 0.3070367 0.4847844), wk = 0.0020619 k( 86) = ( -0.2977326 0.2977326 0.4852455), wk = 0.0020619 k( 87) = ( -0.2884284 0.2884284 0.4857066), wk = 0.0020619 k( 88) = ( -0.2791243 0.2791243 0.4861676), wk = 0.0020619 k( 89) = ( -0.2698201 0.2698201 0.4866287), wk = 0.0020619 k( 90) = ( -0.2605160 0.2605160 0.4870898), wk = 0.0020619 k( 91) = ( -0.2512119 0.2512119 0.4875509), wk = 0.0020619 k( 92) = ( -0.2419077 0.2419077 0.4880119), wk = 0.0020619 k( 93) = ( -0.2326036 0.2326036 0.4884730), wk = 0.0020619 k( 94) = ( -0.2232994 0.2232994 0.4889341), wk = 0.0020619 k( 95) = ( -0.2139953 0.2139953 0.4893952), wk = 0.0020619 k( 96) = ( -0.2046911 0.2046912 0.4898563), wk = 0.0020619 k( 97) = ( -0.1953870 0.1953870 0.4903173), wk = 0.0020619 k( 98) = ( -0.1860829 0.1860829 0.4907784), wk = 0.0020619 k( 99) = ( -0.1767787 0.1767787 0.4912395), wk = 0.0020619 k( 100) = ( -0.1674746 0.1674746 0.4917006), wk = 0.0020619 k( 101) = ( -0.1581704 0.1581704 0.4921617), wk = 0.0020619 k( 102) = ( -0.1488663 0.1488663 0.4926227), wk = 0.0020619 k( 103) = ( -0.1395621 0.1395621 0.4930838), wk = 0.0020619 k( 104) = ( -0.1302580 0.1302580 0.4935449), wk = 0.0020619 k( 105) = ( -0.1209539 0.1209539 0.4940060), wk = 0.0020619 k( 106) = ( -0.1116497 0.1116497 0.4944671), wk = 0.0020619 k( 107) = ( -0.1023456 0.1023456 0.4949281), wk = 0.0020619 k( 108) = ( -0.0930414 0.0930414 0.4953892), wk = 0.0020619 k( 109) = ( -0.0837373 0.0837373 0.4958503), wk = 0.0020619 k( 110) = ( -0.0744332 0.0744332 0.4963114), wk = 0.0020619 k( 111) = ( -0.0651290 0.0651290 0.4967724), wk = 0.0020619 k( 112) = ( -0.0558249 0.0558249 0.4972335), wk = 0.0020619 k( 113) = ( -0.0465207 0.0465207 0.4976946), wk = 0.0020619 k( 114) = ( -0.0372166 0.0372166 0.4981557), wk = 0.0020619 k( 115) = ( -0.0279124 0.0279124 0.4986168), wk = 0.0020619 k( 116) = ( -0.0186083 0.0186083 0.4990778), wk = 0.0020619 k( 117) = ( -0.0093041 0.0093041 0.4995389), wk = 0.0020619 k( 118) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0020619 k( 119) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0020619 k( 120) = ( 0.0075758 0.0075758 0.4924242), wk = 0.0020619 k( 121) = ( 0.0151515 0.0151515 0.4848485), wk = 0.0020619 k( 122) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0020619 k( 123) = ( 0.0303030 0.0303030 0.4696970), wk = 0.0020619 k( 124) = ( 0.0378788 0.0378788 0.4621212), wk = 0.0020619 k( 125) = ( 0.0454546 0.0454546 0.4545455), wk = 0.0020619 k( 126) = ( 0.0530303 0.0530303 0.4469697), wk = 0.0020619 k( 127) = ( 0.0606061 0.0606061 0.4393939), wk = 0.0020619 k( 128) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0020619 k( 129) = ( 0.0757576 0.0757576 0.4242424), wk = 0.0020619 k( 130) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0020619 k( 131) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0020619 k( 132) = ( 0.0984848 0.0984849 0.4015151), wk = 0.0020619 k( 133) = ( 0.1060606 0.1060606 0.3939394), wk = 0.0020619 k( 134) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0020619 k( 135) = ( 0.1212121 0.1212121 0.3787879), wk = 0.0020619 k( 136) = ( 0.1287879 0.1287879 0.3712121), wk = 0.0020619 k( 137) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0020619 k( 138) = ( 0.1439394 0.1439394 0.3560606), wk = 0.0020619 k( 139) = ( 0.1515151 0.1515151 0.3484849), wk = 0.0020619 k( 140) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0020619 k( 141) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0020619 k( 142) = ( 0.1742424 0.1742424 0.3257576), wk = 0.0020619 k( 143) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0020619 k( 144) = ( 0.1893939 0.1893939 0.3106061), wk = 0.0020619 k( 145) = ( 0.1969697 0.1969697 0.3030303), wk = 0.0020619 k( 146) = ( 0.2045454 0.2045454 0.2954545), wk = 0.0020619 k( 147) = ( 0.2121212 0.2121212 0.2878788), wk = 0.0020619 k( 148) = ( 0.2196970 0.2196970 0.2803030), wk = 0.0020619 k( 149) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0020619 k( 150) = ( 0.2348485 0.2348485 0.2651515), wk = 0.0020619 k( 151) = ( 0.2424242 0.2424242 0.2575758), wk = 0.0020619 k( 152) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0020619 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0020619 k( 154) = ( 0.2432432 0.2567568 0.2432432), wk = 0.0020619 k( 155) = ( 0.2364865 0.2635135 0.2364865), wk = 0.0020619 k( 156) = ( 0.2297297 0.2702703 0.2297297), wk = 0.0020619 k( 157) = ( 0.2229730 0.2770270 0.2229730), wk = 0.0020619 k( 158) = ( 0.2162162 0.2837838 0.2162162), wk = 0.0020619 k( 159) = ( 0.2094595 0.2905405 0.2094595), wk = 0.0020619 k( 160) = ( 0.2027027 0.2972973 0.2027027), wk = 0.0020619 k( 161) = ( 0.1959460 0.3040541 0.1959459), wk = 0.0020619 k( 162) = ( 0.1891892 0.3108108 0.1891892), wk = 0.0020619 k( 163) = ( 0.1824324 0.3175676 0.1824324), wk = 0.0020619 k( 164) = ( 0.1756757 0.3243243 0.1756757), wk = 0.0020619 k( 165) = ( 0.1689189 0.3310811 0.1689189), wk = 0.0020619 k( 166) = ( 0.1621622 0.3378378 0.1621622), wk = 0.0020619 k( 167) = ( 0.1554054 0.3445946 0.1554054), wk = 0.0020619 k( 168) = ( 0.1486486 0.3513514 0.1486487), wk = 0.0020619 k( 169) = ( 0.1418919 0.3581081 0.1418919), wk = 0.0020619 k( 170) = ( 0.1351351 0.3648649 0.1351351), wk = 0.0020619 k( 171) = ( 0.1283784 0.3716216 0.1283784), wk = 0.0020619 k( 172) = ( 0.1216216 0.3783784 0.1216216), wk = 0.0020619 k( 173) = ( 0.1148649 0.3851351 0.1148649), wk = 0.0020619 k( 174) = ( 0.1081081 0.3918919 0.1081081), wk = 0.0020619 k( 175) = ( 0.1013514 0.3986487 0.1013514), wk = 0.0020619 k( 176) = ( 0.0945946 0.4054054 0.0945946), wk = 0.0020619 k( 177) = ( 0.0878378 0.4121622 0.0878378), wk = 0.0020619 k( 178) = ( 0.0810811 0.4189189 0.0810811), wk = 0.0020619 k( 179) = ( 0.0743243 0.4256757 0.0743243), wk = 0.0020619 k( 180) = ( 0.0675676 0.4324324 0.0675676), wk = 0.0020619 k( 181) = ( 0.0608108 0.4391892 0.0608108), wk = 0.0020619 k( 182) = ( 0.0540540 0.4459460 0.0540540), wk = 0.0020619 k( 183) = ( 0.0472973 0.4527027 0.0472973), wk = 0.0020619 k( 184) = ( 0.0405405 0.4594595 0.0405405), wk = 0.0020619 k( 185) = ( 0.0337838 0.4662162 0.0337838), wk = 0.0020619 k( 186) = ( 0.0270270 0.4729730 0.0270270), wk = 0.0020619 k( 187) = ( 0.0202703 0.4797297 0.0202703), wk = 0.0020619 k( 188) = ( 0.0135135 0.4864865 0.0135135), wk = 0.0020619 k( 189) = ( 0.0067568 0.4932432 0.0067568), wk = 0.0020619 k( 190) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0020619 k( 191) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0020619 k( 192) = ( 0.0100298 0.5015981 -0.0100298), wk = 0.0020619 k( 193) = ( 0.0200597 0.5031961 -0.0200597), wk = 0.0020619 k( 194) = ( 0.0300895 0.5047942 -0.0300895), wk = 0.0020619 k( 195) = ( 0.0401193 0.5063923 -0.0401193), wk = 0.0020619 k( 196) = ( 0.0501492 0.5079904 -0.0501492), wk = 0.0020619 k( 197) = ( 0.0601790 0.5095884 -0.0601790), wk = 0.0020619 k( 198) = ( 0.0702088 0.5111865 -0.0702088), wk = 0.0020619 k( 199) = ( 0.0802387 0.5127846 -0.0802387), wk = 0.0020619 k( 200) = ( 0.0902685 0.5143827 -0.0902685), wk = 0.0020619 k( 201) = ( 0.1002983 0.5159807 -0.1002983), wk = 0.0020619 k( 202) = ( 0.1103282 0.5175788 -0.1103282), wk = 0.0020619 k( 203) = ( 0.1203580 0.5191769 -0.1203580), wk = 0.0020619 k( 204) = ( 0.1303878 0.5207750 -0.1303878), wk = 0.0020619 k( 205) = ( 0.1404177 0.5223730 -0.1404177), wk = 0.0020619 k( 206) = ( 0.1504475 0.5239711 -0.1504475), wk = 0.0020619 k( 207) = ( 0.1604773 0.5255692 -0.1604773), wk = 0.0020619 k( 208) = ( 0.1705072 0.5271673 -0.1705072), wk = 0.0020619 k( 209) = ( 0.1805370 0.5287653 -0.1805370), wk = 0.0020619 k( 210) = ( 0.1905668 0.5303634 -0.1905668), wk = 0.0020619 k( 211) = ( 0.2005967 0.5319615 -0.2005967), wk = 0.0020619 k( 212) = ( 0.2106265 0.5335596 -0.2106265), wk = 0.0020619 k( 213) = ( 0.2206563 0.5351576 -0.2206563), wk = 0.0020619 k( 214) = ( 0.2306862 0.5367557 -0.2306862), wk = 0.0020619 k( 215) = ( 0.2407160 0.5383538 -0.2407160), wk = 0.0020619 k( 216) = ( 0.2507458 0.5399519 -0.2507458), wk = 0.0020619 k( 217) = ( 0.2607757 0.5415499 -0.2607757), wk = 0.0020619 k( 218) = ( 0.2708055 0.5431480 -0.2708055), wk = 0.0020619 k( 219) = ( 0.2808353 0.5447461 -0.2808353), wk = 0.0020619 k( 220) = ( 0.2908652 0.5463442 -0.2908651), wk = 0.0020619 k( 221) = ( 0.3008950 0.5479422 -0.3008950), wk = 0.0020619 k( 222) = ( 0.3109248 0.5495403 -0.3109248), wk = 0.0020619 k( 223) = ( 0.3209547 0.5511384 -0.3209546), wk = 0.0020619 k( 224) = ( 0.3309845 0.5527364 -0.3309845), wk = 0.0020619 k( 225) = ( 0.3410143 0.5543345 -0.3410143), wk = 0.0020619 k( 226) = ( 0.3510441 0.5559326 -0.3510441), wk = 0.0020619 k( 227) = ( 0.3610740 0.5575307 -0.3610740), wk = 0.0020619 k( 228) = ( 0.3711038 0.5591287 -0.3711038), wk = 0.0020619 k( 229) = ( 0.3811336 0.5607268 -0.3811336), wk = 0.0020619 k( 230) = ( 0.3911635 0.5623249 -0.3911635), wk = 0.0020619 k( 231) = ( 0.4011933 0.5639230 -0.4011933), wk = 0.0020619 k( 232) = ( 0.4112231 0.5655210 -0.4112231), wk = 0.0020619 k( 233) = ( 0.4212530 0.5671191 -0.4212530), wk = 0.0020619 k( 234) = ( 0.4312828 0.5687172 -0.4312828), wk = 0.0020619 k( 235) = ( 0.4312828 0.5687172 -0.4312828), wk = 0.0020619 k( 236) = ( 0.4375298 0.5624702 -0.4375298), wk = 0.0020619 k( 237) = ( 0.4437769 0.5562232 -0.4437768), wk = 0.0020619 k( 238) = ( 0.4500239 0.5499761 -0.4500239), wk = 0.0020619 k( 239) = ( 0.4562709 0.5437291 -0.4562709), wk = 0.0020619 k( 240) = ( 0.4625179 0.5374821 -0.4625179), wk = 0.0020619 k( 241) = ( 0.4687649 0.5312351 -0.4687649), wk = 0.0020619 k( 242) = ( 0.4750119 0.5249881 -0.4750119), wk = 0.0020619 k( 243) = ( 0.4812590 0.5187410 -0.4812590), wk = 0.0020619 k( 244) = ( 0.4875060 0.5124940 -0.4875060), wk = 0.0020619 k( 245) = ( 0.4937530 0.5062470 -0.4937530), wk = 0.0020619 k( 246) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0020619 k( 247) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0020619 k( 248) = ( 0.4923077 0.4923077 -0.4923077), wk = 0.0020619 k( 249) = ( 0.4846154 0.4846154 -0.4846154), wk = 0.0020619 k( 250) = ( 0.4769231 0.4769231 -0.4769231), wk = 0.0020619 k( 251) = ( 0.4692308 0.4692308 -0.4692308), wk = 0.0020619 k( 252) = ( 0.4615385 0.4615385 -0.4615385), wk = 0.0020619 k( 253) = ( 0.4538462 0.4538462 -0.4538461), wk = 0.0020619 k( 254) = ( 0.4461539 0.4461539 -0.4461539), wk = 0.0020619 k( 255) = ( 0.4384615 0.4384615 -0.4384615), wk = 0.0020619 k( 256) = ( 0.4307692 0.4307692 -0.4307692), wk = 0.0020619 k( 257) = ( 0.4230769 0.4230769 -0.4230769), wk = 0.0020619 k( 258) = ( 0.4153846 0.4153846 -0.4153846), wk = 0.0020619 k( 259) = ( 0.4076923 0.4076923 -0.4076923), wk = 0.0020619 k( 260) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0020619 k( 261) = ( 0.3923077 0.3923077 -0.3923077), wk = 0.0020619 k( 262) = ( 0.3846154 0.3846154 -0.3846154), wk = 0.0020619 k( 263) = ( 0.3769231 0.3769231 -0.3769231), wk = 0.0020619 k( 264) = ( 0.3692308 0.3692308 -0.3692308), wk = 0.0020619 k( 265) = ( 0.3615385 0.3615385 -0.3615385), wk = 0.0020619 k( 266) = ( 0.3538462 0.3538462 -0.3538462), wk = 0.0020619 k( 267) = ( 0.3461538 0.3461538 -0.3461538), wk = 0.0020619 k( 268) = ( 0.3384615 0.3384615 -0.3384615), wk = 0.0020619 k( 269) = ( 0.3307692 0.3307692 -0.3307692), wk = 0.0020619 k( 270) = ( 0.3230769 0.3230769 -0.3230769), wk = 0.0020619 k( 271) = ( 0.3153846 0.3153846 -0.3153846), wk = 0.0020619 k( 272) = ( 0.3076923 0.3076923 -0.3076923), wk = 0.0020619 k( 273) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0020619 k( 274) = ( 0.2923077 0.2923077 -0.2923077), wk = 0.0020619 k( 275) = ( 0.2846154 0.2846154 -0.2846154), wk = 0.0020619 k( 276) = ( 0.2769231 0.2769231 -0.2769231), wk = 0.0020619 k( 277) = ( 0.2692308 0.2692308 -0.2692308), wk = 0.0020619 k( 278) = ( 0.2615385 0.2615385 -0.2615385), wk = 0.0020619 k( 279) = ( 0.2538461 0.2538461 -0.2538461), wk = 0.0020619 k( 280) = ( 0.2461539 0.2461539 -0.2461538), wk = 0.0020619 k( 281) = ( 0.2384615 0.2384615 -0.2384615), wk = 0.0020619 k( 282) = ( 0.2307692 0.2307692 -0.2307692), wk = 0.0020619 k( 283) = ( 0.2230769 0.2230769 -0.2230769), wk = 0.0020619 k( 284) = ( 0.2153846 0.2153846 -0.2153846), wk = 0.0020619 k( 285) = ( 0.2076923 0.2076923 -0.2076923), wk = 0.0020619 k( 286) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0020619 k( 287) = ( 0.1923077 0.1923077 -0.1923077), wk = 0.0020619 k( 288) = ( 0.1846154 0.1846154 -0.1846154), wk = 0.0020619 k( 289) = ( 0.1769231 0.1769231 -0.1769231), wk = 0.0020619 k( 290) = ( 0.1692308 0.1692308 -0.1692308), wk = 0.0020619 k( 291) = ( 0.1615385 0.1615385 -0.1615385), wk = 0.0020619 k( 292) = ( 0.1538461 0.1538461 -0.1538461), wk = 0.0020619 k( 293) = ( 0.1461539 0.1461539 -0.1461539), wk = 0.0020619 k( 294) = ( 0.1384615 0.1384615 -0.1384615), wk = 0.0020619 k( 295) = ( 0.1307692 0.1307692 -0.1307692), wk = 0.0020619 k( 296) = ( 0.1230769 0.1230769 -0.1230769), wk = 0.0020619 k( 297) = ( 0.1153846 0.1153846 -0.1153846), wk = 0.0020619 k( 298) = ( 0.1076923 0.1076923 -0.1076923), wk = 0.0020619 k( 299) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0020619 k( 300) = ( 0.0923077 0.0923077 -0.0923077), wk = 0.0020619 k( 301) = ( 0.0846154 0.0846154 -0.0846154), wk = 0.0020619 k( 302) = ( 0.0769231 0.0769231 -0.0769231), wk = 0.0020619 k( 303) = ( 0.0692308 0.0692308 -0.0692308), wk = 0.0020619 k( 304) = ( 0.0615385 0.0615385 -0.0615385), wk = 0.0020619 k( 305) = ( 0.0538462 0.0538462 -0.0538462), wk = 0.0020619 k( 306) = ( 0.0461539 0.0461539 -0.0461538), wk = 0.0020619 k( 307) = ( 0.0384615 0.0384615 -0.0384615), wk = 0.0020619 k( 308) = ( 0.0307692 0.0307692 -0.0307692), wk = 0.0020619 k( 309) = ( 0.0230769 0.0230769 -0.0230769), wk = 0.0020619 k( 310) = ( 0.0153846 0.0153846 -0.0153846), wk = 0.0020619 k( 311) = ( 0.0076923 0.0076923 -0.0076923), wk = 0.0020619 k( 312) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020619 k( 313) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020619 k( 314) = ( 0.0068210 -0.0068210 0.0068210), wk = 0.0020619 k( 315) = ( 0.0136420 -0.0136420 0.0136420), wk = 0.0020619 k( 316) = ( 0.0204630 -0.0204630 0.0204630), wk = 0.0020619 k( 317) = ( 0.0272841 -0.0272841 0.0272841), wk = 0.0020619 k( 318) = ( 0.0341051 -0.0341051 0.0341051), wk = 0.0020619 k( 319) = ( 0.0409261 -0.0409261 0.0409261), wk = 0.0020619 k( 320) = ( 0.0477471 -0.0477471 0.0477471), wk = 0.0020619 k( 321) = ( 0.0545681 -0.0545681 0.0545681), wk = 0.0020619 k( 322) = ( 0.0613891 -0.0613891 0.0613891), wk = 0.0020619 k( 323) = ( 0.0682102 -0.0682102 0.0682102), wk = 0.0020619 k( 324) = ( 0.0750312 -0.0750312 0.0750312), wk = 0.0020619 k( 325) = ( 0.0818522 -0.0818522 0.0818522), wk = 0.0020619 k( 326) = ( 0.0886732 -0.0886732 0.0886732), wk = 0.0020619 k( 327) = ( 0.0954942 -0.0954942 0.0954942), wk = 0.0020619 k( 328) = ( 0.1023152 -0.1023152 0.1023152), wk = 0.0020619 k( 329) = ( 0.1091363 -0.1091363 0.1091363), wk = 0.0020619 k( 330) = ( 0.1159573 -0.1159573 0.1159573), wk = 0.0020619 k( 331) = ( 0.1227783 -0.1227783 0.1227783), wk = 0.0020619 k( 332) = ( 0.1295993 -0.1295993 0.1295993), wk = 0.0020619 k( 333) = ( 0.1364203 -0.1364203 0.1364203), wk = 0.0020619 k( 334) = ( 0.1432413 -0.1432413 0.1432413), wk = 0.0020619 k( 335) = ( 0.1500624 -0.1500624 0.1500624), wk = 0.0020619 k( 336) = ( 0.1568834 -0.1568834 0.1568834), wk = 0.0020619 k( 337) = ( 0.1637044 -0.1637044 0.1637044), wk = 0.0020619 k( 338) = ( 0.1705254 -0.1705254 0.1705254), wk = 0.0020619 k( 339) = ( 0.1773464 -0.1773464 0.1773464), wk = 0.0020619 k( 340) = ( 0.1841674 -0.1841674 0.1841674), wk = 0.0020619 k( 341) = ( 0.1909885 -0.1909885 0.1909885), wk = 0.0020619 k( 342) = ( 0.1978095 -0.1978095 0.1978095), wk = 0.0020619 k( 343) = ( 0.2046305 -0.2046305 0.2046305), wk = 0.0020619 k( 344) = ( 0.2114515 -0.2114515 0.2114515), wk = 0.0020619 k( 345) = ( 0.2182725 -0.2182725 0.2182725), wk = 0.0020619 k( 346) = ( 0.2250935 -0.2250935 0.2250935), wk = 0.0020619 k( 347) = ( 0.2319145 -0.2319145 0.2319145), wk = 0.0020619 k( 348) = ( 0.2387356 -0.2387356 0.2387356), wk = 0.0020619 k( 349) = ( 0.2455566 -0.2455566 0.2455566), wk = 0.0020619 k( 350) = ( 0.2523776 -0.2523776 0.2523776), wk = 0.0020619 k( 351) = ( 0.2591986 -0.2591986 0.2591986), wk = 0.0020619 k( 352) = ( 0.2660196 -0.2660196 0.2660196), wk = 0.0020619 k( 353) = ( 0.2728406 -0.2728406 0.2728406), wk = 0.0020619 k( 354) = ( 0.2796617 -0.2796617 0.2796617), wk = 0.0020619 k( 355) = ( 0.2864827 -0.2864827 0.2864827), wk = 0.0020619 k( 356) = ( 0.2933037 -0.2933037 0.2933037), wk = 0.0020619 k( 357) = ( 0.3001247 -0.3001247 0.3001247), wk = 0.0020619 k( 358) = ( 0.3069457 -0.3069457 0.3069457), wk = 0.0020619 k( 359) = ( 0.3137667 -0.3137667 0.3137667), wk = 0.0020619 k( 360) = ( 0.3205878 -0.3205878 0.3205878), wk = 0.0020619 k( 361) = ( 0.3274088 -0.3274088 0.3274088), wk = 0.0020619 k( 362) = ( 0.3342298 -0.3342298 0.3342298), wk = 0.0020619 k( 363) = ( 0.3410508 -0.3410508 0.3410508), wk = 0.0020619 k( 364) = ( 0.3478718 -0.3478718 0.3478718), wk = 0.0020619 k( 365) = ( 0.3546928 -0.3546928 0.3546928), wk = 0.0020619 k( 366) = ( 0.3615139 -0.3615139 0.3615139), wk = 0.0020619 k( 367) = ( 0.3683349 -0.3683349 0.3683349), wk = 0.0020619 k( 368) = ( 0.3751559 -0.3751559 0.3751559), wk = 0.0020619 k( 369) = ( 0.3819769 -0.3819769 0.3819769), wk = 0.0020619 k( 370) = ( 0.3887979 -0.3887979 0.3887979), wk = 0.0020619 k( 371) = ( 0.3956189 -0.3956189 0.3956189), wk = 0.0020619 k( 372) = ( 0.4024399 -0.4024399 0.4024399), wk = 0.0020619 k( 373) = ( 0.4092610 -0.4092610 0.4092610), wk = 0.0020619 k( 374) = ( 0.4160820 -0.4160820 0.4160820), wk = 0.0020619 k( 375) = ( 0.4229030 -0.4229030 0.4229030), wk = 0.0020619 k( 376) = ( 0.4297240 -0.4297240 0.4297240), wk = 0.0020619 k( 377) = ( 0.4365450 -0.4365450 0.4365450), wk = 0.0020619 k( 378) = ( 0.4433660 -0.4433660 0.4433660), wk = 0.0020619 k( 379) = ( 0.4501870 -0.4501871 0.4501871), wk = 0.0020619 k( 380) = ( 0.4501870 -0.4501871 0.4501871), wk = 0.0020619 k( 381) = ( 0.4513192 -0.4399555 0.4399555), wk = 0.0020619 k( 382) = ( 0.4524513 -0.4297240 0.4297240), wk = 0.0020619 k( 383) = ( 0.4535834 -0.4194925 0.4194925), wk = 0.0020619 k( 384) = ( 0.4547155 -0.4092610 0.4092610), wk = 0.0020619 k( 385) = ( 0.4558476 -0.3990294 0.3990294), wk = 0.0020619 k( 386) = ( 0.4569797 -0.3887979 0.3887979), wk = 0.0020619 k( 387) = ( 0.4581118 -0.3785664 0.3785664), wk = 0.0020619 k( 388) = ( 0.4592440 -0.3683349 0.3683349), wk = 0.0020619 k( 389) = ( 0.4603761 -0.3581033 0.3581033), wk = 0.0020619 k( 390) = ( 0.4615082 -0.3478718 0.3478718), wk = 0.0020619 k( 391) = ( 0.4626403 -0.3376403 0.3376403), wk = 0.0020619 k( 392) = ( 0.4637724 -0.3274088 0.3274088), wk = 0.0020619 k( 393) = ( 0.4649045 -0.3171772 0.3171772), wk = 0.0020619 k( 394) = ( 0.4660366 -0.3069457 0.3069457), wk = 0.0020619 k( 395) = ( 0.4671687 -0.2967142 0.2967142), wk = 0.0020619 k( 396) = ( 0.4683008 -0.2864827 0.2864827), wk = 0.0020619 k( 397) = ( 0.4694330 -0.2762512 0.2762512), wk = 0.0020619 k( 398) = ( 0.4705651 -0.2660196 0.2660196), wk = 0.0020619 k( 399) = ( 0.4716972 -0.2557881 0.2557881), wk = 0.0020619 k( 400) = ( 0.4728293 -0.2455566 0.2455566), wk = 0.0020619 k( 401) = ( 0.4739614 -0.2353251 0.2353251), wk = 0.0020619 k( 402) = ( 0.4750935 -0.2250935 0.2250935), wk = 0.0020619 k( 403) = ( 0.4762256 -0.2148620 0.2148620), wk = 0.0020619 k( 404) = ( 0.4773578 -0.2046305 0.2046305), wk = 0.0020619 k( 405) = ( 0.4784899 -0.1943990 0.1943990), wk = 0.0020619 k( 406) = ( 0.4796220 -0.1841674 0.1841674), wk = 0.0020619 k( 407) = ( 0.4807541 -0.1739359 0.1739359), wk = 0.0020619 k( 408) = ( 0.4818862 -0.1637044 0.1637044), wk = 0.0020619 k( 409) = ( 0.4830183 -0.1534729 0.1534729), wk = 0.0020619 k( 410) = ( 0.4841504 -0.1432413 0.1432413), wk = 0.0020619 k( 411) = ( 0.4852825 -0.1330098 0.1330098), wk = 0.0020619 k( 412) = ( 0.4864147 -0.1227783 0.1227783), wk = 0.0020619 k( 413) = ( 0.4875468 -0.1125468 0.1125468), wk = 0.0020619 k( 414) = ( 0.4886789 -0.1023152 0.1023152), wk = 0.0020619 k( 415) = ( 0.4898110 -0.0920837 0.0920837), wk = 0.0020619 k( 416) = ( 0.4909431 -0.0818522 0.0818522), wk = 0.0020619 k( 417) = ( 0.4920752 -0.0716207 0.0716207), wk = 0.0020619 k( 418) = ( 0.4932073 -0.0613891 0.0613891), wk = 0.0020619 k( 419) = ( 0.4943394 -0.0511576 0.0511576), wk = 0.0020619 k( 420) = ( 0.4954715 -0.0409261 0.0409261), wk = 0.0020619 k( 421) = ( 0.4966037 -0.0306946 0.0306946), wk = 0.0020619 k( 422) = ( 0.4977358 -0.0204630 0.0204631), wk = 0.0020619 k( 423) = ( 0.4988679 -0.0102315 0.0102315), wk = 0.0020619 k( 424) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0020619 k( 425) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0020619 k( 426) = ( 0.4935897 0.0064103 0.0064103), wk = 0.0020619 k( 427) = ( 0.4871795 0.0128205 0.0128205), wk = 0.0020619 k( 428) = ( 0.4807692 0.0192308 0.0192308), wk = 0.0020619 k( 429) = ( 0.4743590 0.0256410 0.0256410), wk = 0.0020619 k( 430) = ( 0.4679487 0.0320513 0.0320513), wk = 0.0020619 k( 431) = ( 0.4615385 0.0384615 0.0384615), wk = 0.0020619 k( 432) = ( 0.4551282 0.0448718 0.0448718), wk = 0.0020619 k( 433) = ( 0.4487179 0.0512820 0.0512821), wk = 0.0020619 k( 434) = ( 0.4423077 0.0576923 0.0576923), wk = 0.0020619 k( 435) = ( 0.4358974 0.0641026 0.0641026), wk = 0.0020619 k( 436) = ( 0.4294872 0.0705128 0.0705128), wk = 0.0020619 k( 437) = ( 0.4230769 0.0769231 0.0769231), wk = 0.0020619 k( 438) = ( 0.4166667 0.0833333 0.0833333), wk = 0.0020619 k( 439) = ( 0.4102564 0.0897436 0.0897436), wk = 0.0020619 k( 440) = ( 0.4038462 0.0961539 0.0961539), wk = 0.0020619 k( 441) = ( 0.3974359 0.1025641 0.1025641), wk = 0.0020619 k( 442) = ( 0.3910256 0.1089744 0.1089744), wk = 0.0020619 k( 443) = ( 0.3846154 0.1153846 0.1153846), wk = 0.0020619 k( 444) = ( 0.3782051 0.1217949 0.1217949), wk = 0.0020619 k( 445) = ( 0.3717949 0.1282051 0.1282051), wk = 0.0020619 k( 446) = ( 0.3653846 0.1346154 0.1346154), wk = 0.0020619 k( 447) = ( 0.3589744 0.1410256 0.1410256), wk = 0.0020619 k( 448) = ( 0.3525641 0.1474359 0.1474359), wk = 0.0020619 k( 449) = ( 0.3461538 0.1538461 0.1538461), wk = 0.0020619 k( 450) = ( 0.3397436 0.1602564 0.1602564), wk = 0.0020619 k( 451) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0020619 k( 452) = ( 0.3269231 0.1730769 0.1730769), wk = 0.0020619 k( 453) = ( 0.3205128 0.1794872 0.1794872), wk = 0.0020619 k( 454) = ( 0.3141026 0.1858974 0.1858974), wk = 0.0020619 k( 455) = ( 0.3076923 0.1923077 0.1923077), wk = 0.0020619 k( 456) = ( 0.3012821 0.1987180 0.1987180), wk = 0.0020619 k( 457) = ( 0.2948718 0.2051282 0.2051282), wk = 0.0020619 k( 458) = ( 0.2884615 0.2115385 0.2115385), wk = 0.0020619 k( 459) = ( 0.2820513 0.2179487 0.2179487), wk = 0.0020619 k( 460) = ( 0.2756410 0.2243590 0.2243590), wk = 0.0020619 k( 461) = ( 0.2692308 0.2307692 0.2307692), wk = 0.0020619 k( 462) = ( 0.2628205 0.2371795 0.2371795), wk = 0.0020619 k( 463) = ( 0.2564103 0.2435897 0.2435897), wk = 0.0020619 k( 464) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0020619 k( 465) = ( 0.3814699 -0.3814699 0.5189042), wk = 0.0020619 k( 466) = ( 0.3877169 -0.3877169 0.5126572), wk = 0.0020619 k( 467) = ( 0.3939639 -0.3939639 0.5064102), wk = 0.0020619 k( 468) = ( 0.4002109 -0.4002109 0.5001632), wk = 0.0020619 k( 469) = ( 0.4064579 -0.4064579 0.4939162), wk = 0.0020619 k( 470) = ( 0.4127050 -0.4127050 0.4876692), wk = 0.0020619 k( 471) = ( 0.4189520 -0.4189520 0.4814221), wk = 0.0020619 k( 472) = ( 0.4251990 -0.4251990 0.4751751), wk = 0.0020619 k( 473) = ( 0.4314460 -0.4314460 0.4689281), wk = 0.0020619 k( 474) = ( 0.4376930 -0.4376930 0.4626811), wk = 0.0020619 k( 475) = ( 0.4439400 -0.4439400 0.4564341), wk = 0.0020619 k( 476) = ( 0.4501870 -0.4501871 0.4501871), wk = 0.0020619 k( 477) = ( 0.5498129 0.4501871 -0.4501870), wk = 0.0020619 k( 478) = ( 0.5435863 0.4564137 -0.4564137), wk = 0.0020619 k( 479) = ( 0.5373597 0.4626403 -0.4626403), wk = 0.0020619 k( 480) = ( 0.5311331 0.4688669 -0.4688669), wk = 0.0020619 k( 481) = ( 0.5249065 0.4750935 -0.4750935), wk = 0.0020619 k( 482) = ( 0.5186799 0.4813202 -0.4813202), wk = 0.0020619 k( 483) = ( 0.5124532 0.4875468 -0.4875468), wk = 0.0020619 k( 484) = ( 0.5062266 0.4937734 -0.4937734), wk = 0.0020619 k( 485) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0020619 Dense grid: 29275 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12355 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 94, 18) NL pseudopotentials 0.02 Mb ( 47, 30) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 813) G-vector shells 0.01 Mb ( 756) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 94, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 30, 2, 18) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./HCN.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.3 secs Computing kpt #: 6 total cpu time spent up to now is 2.4 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.6 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.8 secs Computing kpt #: 12 total cpu time spent up to now is 2.9 secs Computing kpt #: 13 total cpu time spent up to now is 3.0 secs Computing kpt #: 14 total cpu time spent up to now is 3.0 secs Computing kpt #: 15 total cpu time spent up to now is 3.1 secs Computing kpt #: 16 total cpu time spent up to now is 3.2 secs Computing kpt #: 17 total cpu time spent up to now is 3.3 secs Computing kpt #: 18 total cpu time spent up to now is 3.4 secs Computing kpt #: 19 total cpu time spent up to now is 3.5 secs Computing kpt #: 20 total cpu time spent up to now is 3.5 secs Computing kpt #: 21 total cpu time spent up to now is 3.6 secs Computing kpt #: 22 total cpu time spent up to now is 3.7 secs Computing kpt #: 23 total cpu time spent up to now is 3.8 secs Computing kpt #: 24 total cpu time spent up to now is 3.9 secs Computing kpt #: 25 total cpu time spent up to now is 4.0 secs Computing kpt #: 26 total cpu time spent up to now is 4.0 secs Computing kpt #: 27 total cpu time spent up to now is 4.1 secs Computing kpt #: 28 total cpu time spent up to now is 4.2 secs Computing kpt #: 29 total cpu time spent up to now is 4.3 secs Computing kpt #: 30 total cpu time spent up to now is 4.4 secs Computing kpt #: 31 total cpu time spent up to now is 4.5 secs Computing kpt #: 32 total cpu time spent up to now is 4.5 secs Computing kpt #: 33 total cpu time spent up to now is 4.6 secs Computing kpt #: 34 total cpu time spent up to now is 4.7 secs Computing kpt #: 35 total cpu time spent up to now is 4.8 secs Computing kpt #: 36 total cpu time spent up to now is 4.9 secs Computing kpt #: 37 total cpu time spent up to now is 5.0 secs Computing kpt #: 38 total cpu time spent up to now is 5.0 secs Computing kpt #: 39 total cpu time spent up to now is 5.1 secs Computing kpt #: 40 total cpu time spent up to now is 5.2 secs Computing kpt #: 41 total cpu time spent up to now is 5.3 secs Computing kpt #: 42 total cpu time spent up to now is 5.4 secs Computing kpt #: 43 total cpu time spent up to now is 5.5 secs Computing kpt #: 44 total cpu time spent up to now is 5.6 secs Computing kpt #: 45 total cpu time spent up to now is 5.6 secs Computing kpt #: 46 total cpu time spent up to now is 5.7 secs Computing kpt #: 47 total cpu time spent up to now is 5.8 secs Computing kpt #: 48 total cpu time spent up to now is 5.9 secs Computing kpt #: 49 total cpu time spent up to now is 6.0 secs Computing kpt #: 50 total cpu time spent up to now is 6.1 secs Computing kpt #: 51 total cpu time spent up to now is 6.2 secs Computing kpt #: 52 total cpu time spent up to now is 6.2 secs Computing kpt #: 53 total cpu time spent up to now is 6.3 secs Computing kpt #: 54 total cpu time spent up to now is 6.4 secs Computing kpt #: 55 total cpu time spent up to now is 6.5 secs Computing kpt #: 56 total cpu time spent up to now is 6.6 secs Computing kpt #: 57 total cpu time spent up to now is 6.7 secs Computing kpt #: 58 total cpu time spent up to now is 6.8 secs Computing kpt #: 59 total cpu time spent up to now is 6.8 secs Computing kpt #: 60 total cpu time spent up to now is 6.9 secs Computing kpt #: 61 total cpu time spent up to now is 7.0 secs Computing kpt #: 62 total cpu time spent up to now is 7.1 secs Computing kpt #: 63 total cpu time spent up to now is 7.2 secs Computing kpt #: 64 total cpu time spent up to now is 7.3 secs Computing kpt #: 65 total cpu time spent up to now is 7.4 secs Computing kpt #: 66 total cpu time spent up to now is 7.5 secs Computing kpt #: 67 total cpu time spent up to now is 7.6 secs Computing kpt #: 68 total cpu time spent up to now is 7.7 secs Computing kpt #: 69 total cpu time spent up to now is 7.7 secs Computing kpt #: 70 total cpu time spent up to now is 7.8 secs Computing kpt #: 71 total cpu time spent up to now is 7.9 secs Computing kpt #: 72 total cpu time spent up to now is 8.0 secs Computing kpt #: 73 total cpu time spent up to now is 8.1 secs Computing kpt #: 74 total cpu time spent up to now is 8.2 secs Computing kpt #: 75 total cpu time spent up to now is 8.3 secs Computing kpt #: 76 total cpu time spent up to now is 8.4 secs Computing kpt #: 77 total cpu time spent up to now is 8.4 secs Computing kpt #: 78 total cpu time spent up to now is 8.5 secs Computing kpt #: 79 total cpu time spent up to now is 8.6 secs Computing kpt #: 80 total cpu time spent up to now is 8.7 secs Computing kpt #: 81 total cpu time spent up to now is 8.8 secs Computing kpt #: 82 total cpu time spent up to now is 8.9 secs Computing kpt #: 83 total cpu time spent up to now is 9.0 secs Computing kpt #: 84 total cpu time spent up to now is 9.1 secs Computing kpt #: 85 total cpu time spent up to now is 9.2 secs Computing kpt #: 86 total cpu time spent up to now is 9.3 secs Computing kpt #: 87 total cpu time spent up to now is 9.4 secs Computing kpt #: 88 total cpu time spent up to now is 9.5 secs Computing kpt #: 89 total cpu time spent up to now is 9.5 secs Computing kpt #: 90 total cpu time spent up to now is 9.6 secs Computing kpt #: 91 total cpu time spent up to now is 9.7 secs Computing kpt #: 92 total cpu time spent up to now is 9.8 secs Computing kpt #: 93 total cpu time spent up to now is 9.9 secs Computing kpt #: 94 total cpu time spent up to now is 10.0 secs Computing kpt #: 95 total cpu time spent up to now is 10.1 secs Computing kpt #: 96 total cpu time spent up to now is 10.2 secs Computing kpt #: 97 total cpu time spent up to now is 10.3 secs Computing kpt #: 98 total cpu time spent up to now is 10.3 secs Computing kpt #: 99 total cpu time spent up to now is 10.4 secs Computing kpt #: 100 total cpu time spent up to now is 10.5 secs Computing kpt #: 101 total cpu time spent up to now is 10.6 secs Computing kpt #: 102 total cpu time spent up to now is 10.7 secs Computing kpt #: 103 total cpu time spent up to now is 10.8 secs Computing kpt #: 104 total cpu time spent up to now is 10.9 secs Computing kpt #: 105 total cpu time spent up to now is 11.0 secs Computing kpt #: 106 total cpu time spent up to now is 11.1 secs Computing kpt #: 107 total cpu time spent up to now is 11.2 secs Computing kpt #: 108 total cpu time spent up to now is 11.3 secs Computing kpt #: 109 total cpu time spent up to now is 11.4 secs Computing kpt #: 110 total cpu time spent up to now is 11.4 secs Computing kpt #: 111 total cpu time spent up to now is 11.5 secs Computing kpt #: 112 total cpu time spent up to now is 11.6 secs Computing kpt #: 113 total cpu time spent up to now is 11.7 secs Computing kpt #: 114 total cpu time spent up to now is 11.8 secs Computing kpt #: 115 total cpu time spent up to now is 11.9 secs Computing kpt #: 116 total cpu time spent up to now is 12.0 secs Computing kpt #: 117 total cpu time spent up to now is 12.1 secs Computing kpt #: 118 total cpu time spent up to now is 12.2 secs Computing kpt #: 119 total cpu time spent up to now is 12.3 secs Computing kpt #: 120 total cpu time spent up to now is 12.4 secs Computing kpt #: 121 total cpu time spent up to now is 12.4 secs Computing kpt #: 122 total cpu time spent up to now is 12.5 secs Computing kpt #: 123 total cpu time spent up to now is 12.6 secs Computing kpt #: 124 total cpu time spent up to now is 12.7 secs Computing kpt #: 125 total cpu time spent up to now is 12.8 secs Computing kpt #: 126 total cpu time spent up to now is 12.9 secs Computing kpt #: 127 total cpu time spent up to now is 13.0 secs Computing kpt #: 128 total cpu time spent up to now is 13.1 secs Computing kpt #: 129 total cpu time spent up to now is 13.2 secs Computing kpt #: 130 total cpu time spent up to now is 13.2 secs Computing kpt #: 131 total cpu time spent up to now is 13.3 secs Computing kpt #: 132 total cpu time spent up to now is 13.4 secs Computing kpt #: 133 total cpu time spent up to now is 13.5 secs Computing kpt #: 134 total cpu time spent up to now is 13.6 secs Computing kpt #: 135 total cpu time spent up to now is 13.7 secs Computing kpt #: 136 total cpu time spent up to now is 13.8 secs Computing kpt #: 137 total cpu time spent up to now is 13.9 secs Computing kpt #: 138 total cpu time spent up to now is 14.0 secs Computing kpt #: 139 total cpu time spent up to now is 14.1 secs Computing kpt #: 140 total cpu time spent up to now is 14.2 secs Computing kpt #: 141 total cpu time spent up to now is 14.3 secs Computing kpt #: 142 total cpu time spent up to now is 14.4 secs Computing kpt #: 143 total cpu time spent up to now is 14.4 secs Computing kpt #: 144 total cpu time spent up to now is 14.5 secs Computing kpt #: 145 total cpu time spent up to now is 14.7 secs Computing kpt #: 146 total cpu time spent up to now is 14.8 secs Computing kpt #: 147 total cpu time spent up to now is 14.9 secs Computing kpt #: 148 total cpu time spent up to now is 15.0 secs Computing kpt #: 149 total cpu time spent up to now is 15.1 secs Computing kpt #: 150 total cpu time spent up to now is 15.3 secs Computing kpt #: 151 total cpu time spent up to now is 15.4 secs Computing kpt #: 152 total cpu time spent up to now is 15.5 secs Computing kpt #: 153 total cpu time spent up to now is 15.7 secs Computing kpt #: 154 total cpu time spent up to now is 15.8 secs Computing kpt #: 155 total cpu time spent up to now is 15.9 secs Computing kpt #: 156 total cpu time spent up to now is 16.1 secs Computing kpt #: 157 total cpu time spent up to now is 16.2 secs Computing kpt #: 158 total cpu time spent up to now is 16.3 secs Computing kpt #: 159 total cpu time spent up to now is 16.4 secs Computing kpt #: 160 total cpu time spent up to now is 16.5 secs Computing kpt #: 161 total cpu time spent up to now is 16.6 secs Computing kpt #: 162 total cpu time spent up to now is 16.7 secs Computing kpt #: 163 total cpu time spent up to now is 16.8 secs Computing kpt #: 164 total cpu time spent up to now is 16.9 secs Computing kpt #: 165 total cpu time spent up to now is 17.0 secs Computing kpt #: 166 total cpu time spent up to now is 17.1 secs Computing kpt #: 167 total cpu time spent up to now is 17.2 secs Computing kpt #: 168 total cpu time spent up to now is 17.3 secs Computing kpt #: 169 total cpu time spent up to now is 17.4 secs Computing kpt #: 170 total cpu time spent up to now is 17.5 secs Computing kpt #: 171 total cpu time spent up to now is 17.6 secs Computing kpt #: 172 total cpu time spent up to now is 17.7 secs Computing kpt #: 173 total cpu time spent up to now is 17.8 secs Computing kpt #: 174 total cpu time spent up to now is 17.9 secs Computing kpt #: 175 total cpu time spent up to now is 18.0 secs Computing kpt #: 176 total cpu time spent up to now is 18.1 secs Computing kpt #: 177 total cpu time spent up to now is 18.1 secs Computing kpt #: 178 total cpu time spent up to now is 18.2 secs Computing kpt #: 179 total cpu time spent up to now is 18.3 secs Computing kpt #: 180 total cpu time spent up to now is 18.4 secs Computing kpt #: 181 total cpu time spent up to now is 18.5 secs Computing kpt #: 182 total cpu time spent up to now is 18.6 secs Computing kpt #: 183 total cpu time spent up to now is 18.7 secs Computing kpt #: 184 total cpu time spent up to now is 18.8 secs Computing kpt #: 185 total cpu time spent up to now is 18.9 secs Computing kpt #: 186 total cpu time spent up to now is 19.0 secs Computing kpt #: 187 total cpu time spent up to now is 19.0 secs Computing kpt #: 188 total cpu time spent up to now is 19.1 secs Computing kpt #: 189 total cpu time spent up to now is 19.2 secs Computing kpt #: 190 total cpu time spent up to now is 19.3 secs Computing kpt #: 191 total cpu time spent up to now is 19.4 secs Computing kpt #: 192 total cpu time spent up to now is 19.5 secs Computing kpt #: 193 total cpu time spent up to now is 19.6 secs Computing kpt #: 194 total cpu time spent up to now is 19.7 secs Computing kpt #: 195 total cpu time spent up to now is 19.8 secs Computing kpt #: 196 total cpu time spent up to now is 19.9 secs Computing kpt #: 197 total cpu time spent up to now is 20.0 secs Computing kpt #: 198 total cpu time spent up to now is 20.1 secs Computing kpt #: 199 total cpu time spent up to now is 20.2 secs Computing kpt #: 200 total cpu time spent up to now is 20.3 secs Computing kpt #: 201 total cpu time spent up to now is 20.4 secs Computing kpt #: 202 total cpu time spent up to now is 20.5 secs Computing kpt #: 203 total cpu time spent up to now is 20.6 secs Computing kpt #: 204 total cpu time spent up to now is 20.7 secs Computing kpt #: 205 total cpu time spent up to now is 20.8 secs Computing kpt #: 206 total cpu time spent up to now is 20.8 secs Computing kpt #: 207 total cpu time spent up to now is 20.9 secs Computing kpt #: 208 total cpu time spent up to now is 21.0 secs Computing kpt #: 209 total cpu time spent up to now is 21.1 secs Computing kpt #: 210 total cpu time spent up to now is 21.2 secs Computing kpt #: 211 total cpu time spent up to now is 21.3 secs Computing kpt #: 212 total cpu time spent up to now is 21.4 secs Computing kpt #: 213 total cpu time spent up to now is 21.5 secs Computing kpt #: 214 total cpu time spent up to now is 21.6 secs Computing kpt #: 215 total cpu time spent up to now is 21.7 secs Computing kpt #: 216 total cpu time spent up to now is 21.8 secs Computing kpt #: 217 total cpu time spent up to now is 21.9 secs Computing kpt #: 218 total cpu time spent up to now is 22.0 secs Computing kpt #: 219 total cpu time spent up to now is 22.1 secs Computing kpt #: 220 total cpu time spent up to now is 22.2 secs Computing kpt #: 221 total cpu time spent up to now is 22.3 secs Computing kpt #: 222 total cpu time spent up to now is 22.4 secs Computing kpt #: 223 total cpu time spent up to now is 22.5 secs Computing kpt #: 224 total cpu time spent up to now is 22.6 secs Computing kpt #: 225 total cpu time spent up to now is 22.7 secs Computing kpt #: 226 total cpu time spent up to now is 22.8 secs Computing kpt #: 227 total cpu time spent up to now is 22.8 secs Computing kpt #: 228 total cpu time spent up to now is 22.9 secs Computing kpt #: 229 total cpu time spent up to now is 23.0 secs Computing kpt #: 230 total cpu time spent up to now is 23.1 secs Computing kpt #: 231 total cpu time spent up to now is 23.2 secs Computing kpt #: 232 total cpu time spent up to now is 23.3 secs Computing kpt #: 233 total cpu time spent up to now is 23.4 secs Computing kpt #: 234 total cpu time spent up to now is 23.5 secs Computing kpt #: 235 total cpu time spent up to now is 23.6 secs Computing kpt #: 236 total cpu time spent up to now is 23.7 secs Computing kpt #: 237 total cpu time spent up to now is 23.8 secs Computing kpt #: 238 total cpu time spent up to now is 23.9 secs Computing kpt #: 239 total cpu time spent up to now is 23.9 secs Computing kpt #: 240 total cpu time spent up to now is 24.0 secs Computing kpt #: 241 total cpu time spent up to now is 24.1 secs Computing kpt #: 242 total cpu time spent up to now is 24.2 secs Computing kpt #: 243 total cpu time spent up to now is 24.3 secs Computing kpt #: 244 total cpu time spent up to now is 24.7 secs Computing kpt #: 245 total cpu time spent up to now is 24.8 secs Computing kpt #: 246 total cpu time spent up to now is 24.9 secs Computing kpt #: 247 total cpu time spent up to now is 24.9 secs Computing kpt #: 248 total cpu time spent up to now is 25.0 secs Computing kpt #: 249 total cpu time spent up to now is 25.1 secs Computing kpt #: 250 total cpu time spent up to now is 25.2 secs Computing kpt #: 251 total cpu time spent up to now is 25.3 secs Computing kpt #: 252 total cpu time spent up to now is 25.4 secs Computing kpt #: 253 total cpu time spent up to now is 25.5 secs Computing kpt #: 254 total cpu time spent up to now is 25.6 secs Computing kpt #: 255 total cpu time spent up to now is 25.7 secs Computing kpt #: 256 total cpu time spent up to now is 25.7 secs Computing kpt #: 257 total cpu time spent up to now is 25.8 secs Computing kpt #: 258 total cpu time spent up to now is 25.9 secs Computing kpt #: 259 total cpu time spent up to now is 26.0 secs Computing kpt #: 260 total cpu time spent up to now is 26.1 secs Computing kpt #: 261 total cpu time spent up to now is 26.2 secs Computing kpt #: 262 total cpu time spent up to now is 26.3 secs Computing kpt #: 263 total cpu time spent up to now is 26.3 secs Computing kpt #: 264 total cpu time spent up to now is 26.4 secs Computing kpt #: 265 total cpu time spent up to now is 26.5 secs Computing kpt #: 266 total cpu time spent up to now is 26.6 secs Computing kpt #: 267 total cpu time spent up to now is 26.7 secs Computing kpt #: 268 total cpu time spent up to now is 26.8 secs Computing kpt #: 269 total cpu time spent up to now is 26.9 secs Computing kpt #: 270 total cpu time spent up to now is 27.0 secs Computing kpt #: 271 total cpu time spent up to now is 27.0 secs Computing kpt #: 272 total cpu time spent up to now is 27.1 secs Computing kpt #: 273 total cpu time spent up to now is 27.2 secs Computing kpt #: 274 total cpu time spent up to now is 27.3 secs Computing kpt #: 275 total cpu time spent up to now is 27.4 secs Computing kpt #: 276 total cpu time spent up to now is 27.5 secs Computing kpt #: 277 total cpu time spent up to now is 27.6 secs Computing kpt #: 278 total cpu time spent up to now is 27.7 secs Computing kpt #: 279 total cpu time spent up to now is 27.7 secs Computing kpt #: 280 total cpu time spent up to now is 27.8 secs Computing kpt #: 281 total cpu time spent up to now is 27.9 secs Computing kpt #: 282 total cpu time spent up to now is 28.0 secs Computing kpt #: 283 total cpu time spent up to now is 28.1 secs Computing kpt #: 284 total cpu time spent up to now is 28.1 secs Computing kpt #: 285 total cpu time spent up to now is 28.2 secs Computing kpt #: 286 total cpu time spent up to now is 28.3 secs Computing kpt #: 287 total cpu time spent up to now is 28.4 secs Computing kpt #: 288 total cpu time spent up to now is 28.4 secs Computing kpt #: 289 total cpu time spent up to now is 28.5 secs Computing kpt #: 290 total cpu time spent up to now is 28.6 secs Computing kpt #: 291 total cpu time spent up to now is 28.7 secs Computing kpt #: 292 total cpu time spent up to now is 28.8 secs Computing kpt #: 293 total cpu time spent up to now is 28.9 secs Computing kpt #: 294 total cpu time spent up to now is 28.9 secs Computing kpt #: 295 total cpu time spent up to now is 29.0 secs Computing kpt #: 296 total cpu time spent up to now is 29.1 secs Computing kpt #: 297 total cpu time spent up to now is 29.2 secs Computing kpt #: 298 total cpu time spent up to now is 29.3 secs Computing kpt #: 299 total cpu time spent up to now is 29.4 secs Computing kpt #: 300 total cpu time spent up to now is 29.4 secs Computing kpt #: 301 total cpu time spent up to now is 29.5 secs Computing kpt #: 302 total cpu time spent up to now is 29.6 secs Computing kpt #: 303 total cpu time spent up to now is 29.7 secs Computing kpt #: 304 total cpu time spent up to now is 29.8 secs Computing kpt #: 305 total cpu time spent up to now is 29.9 secs Computing kpt #: 306 total cpu time spent up to now is 30.0 secs Computing kpt #: 307 total cpu time spent up to now is 30.0 secs Computing kpt #: 308 total cpu time spent up to now is 30.1 secs Computing kpt #: 309 total cpu time spent up to now is 30.2 secs Computing kpt #: 310 total cpu time spent up to now is 30.3 secs Computing kpt #: 311 total cpu time spent up to now is 30.4 secs Computing kpt #: 312 total cpu time spent up to now is 30.4 secs Computing kpt #: 313 total cpu time spent up to now is 30.5 secs Computing kpt #: 314 total cpu time spent up to now is 30.6 secs Computing kpt #: 315 total cpu time spent up to now is 30.7 secs Computing kpt #: 316 total cpu time spent up to now is 30.7 secs Computing kpt #: 317 total cpu time spent up to now is 30.8 secs Computing kpt #: 318 total cpu time spent up to now is 30.9 secs Computing kpt #: 319 total cpu time spent up to now is 31.0 secs Computing kpt #: 320 total cpu time spent up to now is 31.0 secs Computing kpt #: 321 total cpu time spent up to now is 31.1 secs Computing kpt #: 322 total cpu time spent up to now is 31.2 secs Computing kpt #: 323 total cpu time spent up to now is 31.3 secs Computing kpt #: 324 total cpu time spent up to now is 31.4 secs Computing kpt #: 325 total cpu time spent up to now is 31.4 secs Computing kpt #: 326 total cpu time spent up to now is 31.5 secs Computing kpt #: 327 total cpu time spent up to now is 31.6 secs Computing kpt #: 328 total cpu time spent up to now is 31.7 secs Computing kpt #: 329 total cpu time spent up to now is 31.7 secs Computing kpt #: 330 total cpu time spent up to now is 31.8 secs Computing kpt #: 331 total cpu time spent up to now is 31.9 secs Computing kpt #: 332 total cpu time spent up to now is 32.0 secs Computing kpt #: 333 total cpu time spent up to now is 32.1 secs Computing kpt #: 334 total cpu time spent up to now is 32.1 secs Computing kpt #: 335 total cpu time spent up to now is 32.2 secs Computing kpt #: 336 total cpu time spent up to now is 32.3 secs Computing kpt #: 337 total cpu time spent up to now is 32.4 secs Computing kpt #: 338 total cpu time spent up to now is 32.5 secs Computing kpt #: 339 total cpu time spent up to now is 32.6 secs Computing kpt #: 340 total cpu time spent up to now is 32.7 secs Computing kpt #: 341 total cpu time spent up to now is 32.8 secs Computing kpt #: 342 total cpu time spent up to now is 32.8 secs Computing kpt #: 343 total cpu time spent up to now is 32.9 secs Computing kpt #: 344 total cpu time spent up to now is 33.0 secs Computing kpt #: 345 total cpu time spent up to now is 33.1 secs Computing kpt #: 346 total cpu time spent up to now is 33.2 secs Computing kpt #: 347 total cpu time spent up to now is 33.3 secs Computing kpt #: 348 total cpu time spent up to now is 33.4 secs Computing kpt #: 349 total cpu time spent up to now is 33.5 secs Computing kpt #: 350 total cpu time spent up to now is 33.6 secs Computing kpt #: 351 total cpu time spent up to now is 33.7 secs Computing kpt #: 352 total cpu time spent up to now is 33.8 secs Computing kpt #: 353 total cpu time spent up to now is 33.9 secs Computing kpt #: 354 total cpu time spent up to now is 34.0 secs Computing kpt #: 355 total cpu time spent up to now is 34.0 secs Computing kpt #: 356 total cpu time spent up to now is 34.1 secs Computing kpt #: 357 total cpu time spent up to now is 34.2 secs Computing kpt #: 358 total cpu time spent up to now is 34.3 secs Computing kpt #: 359 total cpu time spent up to now is 34.4 secs Computing kpt #: 360 total cpu time spent up to now is 34.5 secs Computing kpt #: 361 total cpu time spent up to now is 34.6 secs Computing kpt #: 362 total cpu time spent up to now is 34.7 secs Computing kpt #: 363 total cpu time spent up to now is 34.8 secs Computing kpt #: 364 total cpu time spent up to now is 34.9 secs Computing kpt #: 365 total cpu time spent up to now is 35.0 secs Computing kpt #: 366 total cpu time spent up to now is 35.1 secs Computing kpt #: 367 total cpu time spent up to now is 35.2 secs Computing kpt #: 368 total cpu time spent up to now is 35.3 secs Computing kpt #: 369 total cpu time spent up to now is 35.3 secs Computing kpt #: 370 total cpu time spent up to now is 35.4 secs Computing kpt #: 371 total cpu time spent up to now is 35.5 secs Computing kpt #: 372 total cpu time spent up to now is 35.6 secs Computing kpt #: 373 total cpu time spent up to now is 35.7 secs Computing kpt #: 374 total cpu time spent up to now is 35.8 secs Computing kpt #: 375 total cpu time spent up to now is 35.9 secs Computing kpt #: 376 total cpu time spent up to now is 36.0 secs Computing kpt #: 377 total cpu time spent up to now is 36.1 secs Computing kpt #: 378 total cpu time spent up to now is 36.2 secs Computing kpt #: 379 total cpu time spent up to now is 36.3 secs Computing kpt #: 380 total cpu time spent up to now is 36.4 secs Computing kpt #: 381 total cpu time spent up to now is 36.5 secs Computing kpt #: 382 total cpu time spent up to now is 36.5 secs Computing kpt #: 383 total cpu time spent up to now is 36.6 secs Computing kpt #: 384 total cpu time spent up to now is 36.7 secs Computing kpt #: 385 total cpu time spent up to now is 36.8 secs Computing kpt #: 386 total cpu time spent up to now is 36.9 secs Computing kpt #: 387 total cpu time spent up to now is 37.0 secs Computing kpt #: 388 total cpu time spent up to now is 37.1 secs Computing kpt #: 389 total cpu time spent up to now is 37.2 secs Computing kpt #: 390 total cpu time spent up to now is 37.3 secs Computing kpt #: 391 total cpu time spent up to now is 37.4 secs Computing kpt #: 392 total cpu time spent up to now is 37.4 secs Computing kpt #: 393 total cpu time spent up to now is 37.5 secs Computing kpt #: 394 total cpu time spent up to now is 37.6 secs Computing kpt #: 395 total cpu time spent up to now is 37.7 secs Computing kpt #: 396 total cpu time spent up to now is 37.8 secs Computing kpt #: 397 total cpu time spent up to now is 37.9 secs Computing kpt #: 398 total cpu time spent up to now is 38.0 secs Computing kpt #: 399 total cpu time spent up to now is 38.1 secs Computing kpt #: 400 total cpu time spent up to now is 38.2 secs Computing kpt #: 401 total cpu time spent up to now is 38.3 secs Computing kpt #: 402 total cpu time spent up to now is 38.4 secs Computing kpt #: 403 total cpu time spent up to now is 38.5 secs Computing kpt #: 404 total cpu time spent up to now is 38.6 secs Computing kpt #: 405 total cpu time spent up to now is 38.7 secs Computing kpt #: 406 total cpu time spent up to now is 38.8 secs Computing kpt #: 407 total cpu time spent up to now is 38.8 secs Computing kpt #: 408 total cpu time spent up to now is 38.9 secs Computing kpt #: 409 total cpu time spent up to now is 39.0 secs Computing kpt #: 410 total cpu time spent up to now is 39.1 secs Computing kpt #: 411 total cpu time spent up to now is 39.2 secs Computing kpt #: 412 total cpu time spent up to now is 39.3 secs Computing kpt #: 413 total cpu time spent up to now is 39.4 secs Computing kpt #: 414 total cpu time spent up to now is 39.5 secs Computing kpt #: 415 total cpu time spent up to now is 39.6 secs Computing kpt #: 416 total cpu time spent up to now is 39.7 secs Computing kpt #: 417 total cpu time spent up to now is 39.8 secs Computing kpt #: 418 total cpu time spent up to now is 39.9 secs Computing kpt #: 419 total cpu time spent up to now is 40.0 secs Computing kpt #: 420 total cpu time spent up to now is 40.0 secs Computing kpt #: 421 total cpu time spent up to now is 40.1 secs Computing kpt #: 422 total cpu time spent up to now is 40.2 secs Computing kpt #: 423 total cpu time spent up to now is 40.3 secs Computing kpt #: 424 total cpu time spent up to now is 40.4 secs Computing kpt #: 425 total cpu time spent up to now is 40.5 secs Computing kpt #: 426 total cpu time spent up to now is 40.6 secs Computing kpt #: 427 total cpu time spent up to now is 40.6 secs Computing kpt #: 428 total cpu time spent up to now is 40.7 secs Computing kpt #: 429 total cpu time spent up to now is 40.8 secs Computing kpt #: 430 total cpu time spent up to now is 40.9 secs Computing kpt #: 431 total cpu time spent up to now is 41.0 secs Computing kpt #: 432 total cpu time spent up to now is 41.1 secs Computing kpt #: 433 total cpu time spent up to now is 41.2 secs Computing kpt #: 434 total cpu time spent up to now is 41.3 secs Computing kpt #: 435 total cpu time spent up to now is 41.3 secs Computing kpt #: 436 total cpu time spent up to now is 41.4 secs Computing kpt #: 437 total cpu time spent up to now is 41.5 secs Computing kpt #: 438 total cpu time spent up to now is 41.6 secs Computing kpt #: 439 total cpu time spent up to now is 41.7 secs Computing kpt #: 440 total cpu time spent up to now is 41.8 secs Computing kpt #: 441 total cpu time spent up to now is 41.9 secs Computing kpt #: 442 total cpu time spent up to now is 42.0 secs Computing kpt #: 443 total cpu time spent up to now is 42.1 secs Computing kpt #: 444 total cpu time spent up to now is 42.2 secs Computing kpt #: 445 total cpu time spent up to now is 42.2 secs Computing kpt #: 446 total cpu time spent up to now is 42.3 secs Computing kpt #: 447 total cpu time spent up to now is 42.4 secs Computing kpt #: 448 total cpu time spent up to now is 42.5 secs Computing kpt #: 449 total cpu time spent up to now is 42.6 secs Computing kpt #: 450 total cpu time spent up to now is 42.7 secs Computing kpt #: 451 total cpu time spent up to now is 42.8 secs Computing kpt #: 452 total cpu time spent up to now is 42.9 secs Computing kpt #: 453 total cpu time spent up to now is 43.1 secs Computing kpt #: 454 total cpu time spent up to now is 43.2 secs Computing kpt #: 455 total cpu time spent up to now is 43.3 secs Computing kpt #: 456 total cpu time spent up to now is 43.4 secs Computing kpt #: 457 total cpu time spent up to now is 43.6 secs Computing kpt #: 458 total cpu time spent up to now is 43.7 secs Computing kpt #: 459 total cpu time spent up to now is 43.9 secs Computing kpt #: 460 total cpu time spent up to now is 44.1 secs Computing kpt #: 461 total cpu time spent up to now is 44.3 secs Computing kpt #: 462 total cpu time spent up to now is 44.5 secs Computing kpt #: 463 total cpu time spent up to now is 44.6 secs Computing kpt #: 464 total cpu time spent up to now is 44.8 secs Computing kpt #: 465 total cpu time spent up to now is 44.9 secs Computing kpt #: 466 total cpu time spent up to now is 45.0 secs Computing kpt #: 467 total cpu time spent up to now is 45.0 secs Computing kpt #: 468 total cpu time spent up to now is 45.1 secs Computing kpt #: 469 total cpu time spent up to now is 45.2 secs Computing kpt #: 470 total cpu time spent up to now is 45.3 secs Computing kpt #: 471 total cpu time spent up to now is 45.4 secs Computing kpt #: 472 total cpu time spent up to now is 45.5 secs Computing kpt #: 473 total cpu time spent up to now is 45.6 secs Computing kpt #: 474 total cpu time spent up to now is 45.7 secs Computing kpt #: 475 total cpu time spent up to now is 45.8 secs Computing kpt #: 476 total cpu time spent up to now is 45.9 secs Computing kpt #: 477 total cpu time spent up to now is 45.9 secs Computing kpt #: 478 total cpu time spent up to now is 46.0 secs Computing kpt #: 479 total cpu time spent up to now is 46.1 secs Computing kpt #: 480 total cpu time spent up to now is 46.2 secs Computing kpt #: 481 total cpu time spent up to now is 46.3 secs Computing kpt #: 482 total cpu time spent up to now is 46.4 secs Computing kpt #: 483 total cpu time spent up to now is 46.5 secs Computing kpt #: 484 total cpu time spent up to now is 46.6 secs Computing kpt #: 485 total cpu time spent up to now is 46.7 secs ethr = 1.00E-07, avg # of iterations = 12.1 total cpu time spent up to now is 46.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1529 PWs) bands (ev): -18.0579 -18.0579 -9.6156 -9.6156 -5.1610 -5.1610 -3.4974 -3.4974 -3.4316 -3.4316 3.4922 3.4922 3.9156 3.9156 5.9393 5.9393 10.2964 10.2964 k =-0.0065 0.0053 0.0088 ( 1529 PWs) bands (ev): -18.0578 -18.0578 -9.6156 -9.6156 -5.1612 -5.1611 -3.4982 -3.4981 -3.4320 -3.4320 3.4928 3.4928 3.9151 3.9152 5.9411 5.9412 10.2959 10.2959 k =-0.0131 0.0106 0.0177 ( 1521 PWs) bands (ev): -18.0574 -18.0574 -9.6154 -9.6154 -5.1617 -5.1616 -3.5005 -3.5002 -3.4335 -3.4334 3.4945 3.4945 3.9136 3.9138 5.9466 5.9466 10.2944 10.2944 k =-0.0196 0.0159 0.0265 ( 1521 PWs) bands (ev): -18.0567 -18.0567 -9.6152 -9.6152 -5.1626 -5.1624 -3.5042 -3.5038 -3.4358 -3.4358 3.4974 3.4974 3.9111 3.9113 5.9556 5.9557 10.2919 10.2919 k =-0.0261 0.0212 0.0353 ( 1527 PWs) bands (ev): -18.0558 -18.0558 -9.6150 -9.6150 -5.1639 -5.1635 -3.5094 -3.5089 -3.4391 -3.4391 3.5014 3.5014 3.9078 3.9080 5.9681 5.9682 10.2882 10.2882 k =-0.0327 0.0265 0.0442 ( 1531 PWs) bands (ev): -18.0547 -18.0547 -9.6146 -9.6146 -5.1655 -5.1650 -3.5159 -3.5153 -3.4434 -3.4434 3.5066 3.5066 3.9036 3.9039 5.9840 5.9842 10.2834 10.2834 k =-0.0392 0.0317 0.0530 ( 1527 PWs) bands (ev): -18.0533 -18.0533 -9.6142 -9.6142 -5.1674 -5.1668 -3.5239 -3.5231 -3.4486 -3.4485 3.5129 3.5129 3.8986 3.8990 6.0032 6.0034 10.2774 10.2774 k =-0.0457 0.0370 0.0618 ( 1527 PWs) bands (ev): -18.0517 -18.0517 -9.6137 -9.6137 -5.1696 -5.1690 -3.5331 -3.5323 -3.4547 -3.4546 3.5203 3.5203 3.8930 3.8934 6.0255 6.0258 10.2702 10.2702 k =-0.0523 0.0423 0.0707 ( 1527 PWs) bands (ev): -18.0498 -18.0498 -9.6131 -9.6131 -5.1722 -5.1715 -3.5437 -3.5427 -3.4617 -3.4616 3.5289 3.5289 3.8868 3.8873 6.0509 6.0512 10.2615 10.2615 k =-0.0588 0.0476 0.0795 ( 1527 PWs) bands (ev): -18.0477 -18.0477 -9.6125 -9.6125 -5.1750 -5.1742 -3.5554 -3.5544 -3.4696 -3.4695 3.5385 3.5385 3.8800 3.8806 6.0790 6.0793 10.2514 10.2514 k =-0.0653 0.0529 0.0883 ( 1535 PWs) bands (ev): -18.0454 -18.0454 -9.6118 -9.6118 -5.1782 -5.1773 -3.5683 -3.5672 -3.4784 -3.4784 3.5493 3.5493 3.8729 3.8735 6.1097 6.1101 10.2398 10.2398 k =-0.0719 0.0582 0.0972 ( 1543 PWs) bands (ev): -18.0428 -18.0428 -9.6111 -9.6110 -5.1817 -5.1807 -3.5823 -3.5810 -3.4881 -3.4881 3.5611 3.5611 3.8656 3.8662 6.1428 6.1432 10.2264 10.2265 k =-0.0784 0.0635 0.1060 ( 1543 PWs) bands (ev): -18.0401 -18.0400 -9.6102 -9.6102 -5.1854 -5.1844 -3.5973 -3.5959 -3.4987 -3.4986 3.5740 3.5740 3.8581 3.8588 6.1782 6.1786 10.2114 10.2114 k =-0.0849 0.0688 0.1149 ( 1537 PWs) bands (ev): -18.0371 -18.0371 -9.6093 -9.6093 -5.1895 -5.1883 -3.6133 -3.6118 -3.5101 -3.5101 3.5879 3.5879 3.8506 3.8513 6.2154 6.2159 10.1946 10.1946 k =-0.0915 0.0741 0.1237 ( 1537 PWs) bands (ev): -18.0339 -18.0339 -9.6084 -9.6084 -5.1937 -5.1925 -3.6301 -3.6285 -3.5224 -3.5223 3.6029 3.6029 3.8431 3.8439 6.2545 6.2549 10.1759 10.1759 k =-0.0980 0.0794 0.1325 ( 1535 PWs) bands (ev): -18.0305 -18.0305 -9.6074 -9.6074 -5.1983 -5.1970 -3.6476 -3.6459 -3.5355 -3.5354 3.6189 3.6189 3.8359 3.8367 6.2950 6.2955 10.1553 10.1554 k =-0.1046 0.0846 0.1414 ( 1533 PWs) bands (ev): -18.0270 -18.0270 -9.6064 -9.6064 -5.2030 -5.2017 -3.6659 -3.6641 -3.5493 -3.5493 3.6358 3.6358 3.8290 3.8298 6.3368 6.3373 10.1329 10.1329 k =-0.1111 0.0899 0.1502 ( 1533 PWs) bands (ev): -18.0233 -18.0233 -9.6054 -9.6053 -5.2080 -5.2065 -3.6848 -3.6829 -3.5640 -3.5639 3.6537 3.6538 3.8225 3.8234 6.3796 6.3802 10.1085 10.1086 k =-0.1176 0.0952 0.1590 ( 1533 PWs) bands (ev): -18.0194 -18.0194 -9.6043 -9.6042 -5.2131 -5.2116 -3.7042 -3.7022 -3.5794 -3.5794 3.6726 3.6726 3.8164 3.8174 6.4233 6.4239 10.0824 10.0824 k =-0.1242 0.1005 0.1679 ( 1533 PWs) bands (ev): -18.0154 -18.0154 -9.6032 -9.6031 -5.2185 -5.2169 -3.7240 -3.7220 -3.5956 -3.5955 3.6924 3.6924 3.8111 3.8120 6.4676 6.4682 10.0545 10.0545 k =-0.1307 0.1058 0.1767 ( 1535 PWs) bands (ev): -18.0112 -18.0112 -9.6021 -9.6020 -5.2240 -5.2223 -3.7442 -3.7421 -3.6125 -3.6124 3.7130 3.7130 3.8063 3.8073 6.5123 6.5129 10.0249 10.0250 k =-0.1372 0.1111 0.1855 ( 1533 PWs) bands (ev): -18.0069 -18.0069 -9.6009 -9.6009 -5.2295 -5.2278 -3.7647 -3.7625 -3.6300 -3.6300 3.7344 3.7345 3.8025 3.8035 6.5572 6.5577 9.9938 9.9939 k =-0.1438 0.1164 0.1944 ( 1537 PWs) bands (ev): -18.0025 -18.0025 -9.5998 -9.5998 -5.2353 -5.2335 -3.7855 -3.7832 -3.6483 -3.6482 3.7566 3.7567 3.7996 3.8006 6.6020 6.6026 9.9613 9.9614 k =-0.1503 0.1217 0.2032 ( 1543 PWs) bands (ev): -17.9980 -17.9980 -9.5987 -9.5987 -5.2410 -5.2392 -3.8064 -3.8040 -3.6672 -3.6671 3.7790 3.7793 3.7982 3.7990 6.6467 6.6472 9.9275 9.9276 k =-0.1568 0.1270 0.2120 ( 1543 PWs) bands (ev): -17.9934 -17.9934 -9.5976 -9.5976 -5.2468 -5.2449 -3.8273 -3.8248 -3.6866 -3.6865 3.7936 3.7949 3.8062 3.8065 6.6910 6.6915 9.8927 9.8928 k =-0.1634 0.1323 0.2209 ( 1543 PWs) bands (ev): -17.9888 -17.9888 -9.5965 -9.5965 -5.2527 -5.2507 -3.8482 -3.8457 -3.7067 -3.7066 3.7950 3.7963 3.8295 3.8296 6.7347 6.7353 9.8569 9.8570 k =-0.1699 0.1375 0.2297 ( 1539 PWs) bands (ev): -17.9840 -17.9840 -9.5955 -9.5954 -5.2585 -5.2565 -3.8690 -3.8665 -3.7272 -3.7272 3.7965 3.7977 3.8546 3.8547 6.7778 6.7783 9.8203 9.8204 k =-0.1764 0.1428 0.2385 ( 1539 PWs) bands (ev): -17.9792 -17.9792 -9.5944 -9.5944 -5.2643 -5.2622 -3.8898 -3.8871 -3.7483 -3.7482 3.7989 3.8001 3.8805 3.8806 6.8200 6.8206 9.7831 9.7832 k =-0.1830 0.1481 0.2474 ( 1539 PWs) bands (ev): -17.9744 -17.9743 -9.5934 -9.5934 -5.2700 -5.2678 -3.9103 -3.9076 -3.7699 -3.7698 3.8024 3.8037 3.9071 3.9071 6.8613 6.8619 9.7452 9.7453 k =-0.1895 0.1534 0.2562 ( 1543 PWs) bands (ev): -17.9695 -17.9695 -9.5925 -9.5924 -5.2756 -5.2734 -3.9306 -3.9278 -3.7919 -3.7918 3.8073 3.8086 3.9343 3.9343 6.9015 6.9021 9.7069 9.7070 k =-0.1960 0.1587 0.2650 ( 1541 PWs) bands (ev): -17.9646 -17.9645 -9.5916 -9.5915 -5.2811 -5.2788 -3.9506 -3.9478 -3.8142 -3.8141 3.8134 3.8147 3.9620 3.9621 6.9406 6.9412 9.6683 9.6684 k =-0.2026 0.1640 0.2739 ( 1541 PWs) bands (ev): -17.9596 -17.9596 -9.5907 -9.5907 -5.2864 -5.2841 -3.9702 -3.9674 -3.8370 -3.8369 3.8209 3.8222 3.9903 3.9903 6.9785 6.9791 9.6293 9.6294 k =-0.2091 0.1693 0.2827 ( 1541 PWs) bands (ev): -17.9547 -17.9547 -9.5900 -9.5899 -5.2915 -5.2893 -3.9894 -3.9865 -3.8600 -3.8599 3.8298 3.8311 4.0189 4.0190 7.0151 7.0157 9.5900 9.5900 k =-0.2156 0.1746 0.2916 ( 1544 PWs) bands (ev): -17.9498 -17.9498 -9.5893 -9.5893 -5.2965 -5.2942 -4.0082 -4.0053 -3.8834 -3.8833 3.8400 3.8414 4.0480 4.0480 7.0505 7.0510 9.5503 9.5504 k =-0.2222 0.1799 0.3004 ( 1544 PWs) bands (ev): -17.9449 -17.9449 -9.5887 -9.5886 -5.3012 -5.2989 -4.0265 -4.0236 -3.9070 -3.9069 3.8517 3.8530 4.0775 4.0775 7.0844 7.0850 9.5104 9.5105 k =-0.2287 0.1852 0.3092 ( 1548 PWs) bands (ev): -17.9401 -17.9400 -9.5882 -9.5881 -5.3057 -5.3033 -4.0443 -4.0413 -3.9307 -3.9306 3.8647 3.8661 4.1072 4.1073 7.1171 7.1176 9.4701 9.4702 k =-0.2352 0.1904 0.3181 ( 1540 PWs) bands (ev): -17.9352 -17.9352 -9.5877 -9.5876 -5.3099 -5.3075 -4.0615 -4.0585 -3.9547 -3.9546 3.8793 3.8806 4.1373 4.1373 7.1483 7.1488 9.4294 9.4295 k =-0.2418 0.1957 0.3269 ( 1536 PWs) bands (ev): -17.9304 -17.9304 -9.5874 -9.5873 -5.3138 -5.3114 -4.0781 -4.0751 -3.9787 -3.9786 3.8952 3.8965 4.1676 4.1676 7.1783 7.1787 9.3882 9.3883 k =-0.2483 0.2010 0.3357 ( 1542 PWs) bands (ev): -17.9257 -17.9257 -9.5872 -9.5871 -5.3174 -5.3150 -4.0941 -4.0911 -4.0028 -4.0027 3.9124 3.9138 4.1980 4.1980 7.2068 7.2073 9.3463 9.3464 k =-0.2548 0.2063 0.3446 ( 1552 PWs) bands (ev): -17.9211 -17.9211 -9.5870 -9.5870 -5.3207 -5.3183 -4.1095 -4.1064 -4.0270 -4.0268 3.9311 3.9325 4.2285 4.2286 7.2341 7.2345 9.3037 9.3037 k =-0.2614 0.2116 0.3534 ( 1552 PWs) bands (ev): -17.9165 -17.9165 -9.5870 -9.5869 -5.3237 -5.3213 -4.1241 -4.1211 -4.0511 -4.0509 3.9511 3.9525 4.2592 4.2592 7.2601 7.2605 9.2603 9.2603 k =-0.2679 0.2169 0.3622 ( 1556 PWs) bands (ev): -17.9120 -17.9120 -9.5871 -9.5870 -5.3264 -5.3240 -4.1381 -4.1351 -4.0752 -4.0750 3.9724 3.9738 4.2898 4.2898 7.2848 7.2853 9.2159 9.2159 k =-0.2745 0.2222 0.3711 ( 1556 PWs) bands (ev): -17.9076 -17.9076 -9.5873 -9.5872 -5.3288 -5.3264 -4.1514 -4.1483 -4.0991 -4.0989 3.9950 3.9965 4.3204 4.3204 7.3084 7.3088 9.1704 9.1704 k =-0.2810 0.2275 0.3799 ( 1556 PWs) bands (ev): -17.9033 -17.9033 -9.5876 -9.5875 -5.3308 -5.3285 -4.1639 -4.1608 -4.1229 -4.1226 4.0189 4.0204 4.3509 4.3510 7.3308 7.3312 9.1237 9.1237 k =-0.2875 0.2328 0.3887 ( 1556 PWs) bands (ev): -17.8991 -17.8991 -9.5880 -9.5879 -5.3326 -5.3302 -4.1758 -4.1726 -4.1464 -4.1460 4.0440 4.0454 4.3813 4.3813 7.3522 7.3525 9.0756 9.0757 k =-0.2941 0.2381 0.3976 ( 1552 PWs) bands (ev): -17.8950 -17.8950 -9.5885 -9.5884 -5.3340 -5.3317 -4.1872 -4.1839 -4.1694 -4.1689 4.0703 4.0717 4.4115 4.4115 7.3724 7.3728 9.0261 9.0262 k =-0.3006 0.2433 0.4064 ( 1552 PWs) bands (ev): -17.8911 -17.8911 -9.5891 -9.5890 -5.3352 -5.3329 -4.1996 -4.1967 -4.1899 -4.1897 4.0976 4.0990 4.4415 4.4415 7.3917 7.3920 8.9750 8.9751 k =-0.3071 0.2486 0.4152 ( 1552 PWs) bands (ev): -17.8872 -17.8872 -9.5898 -9.5897 -5.3361 -5.3338 -4.2181 -4.2171 -4.2033 -4.2016 4.1259 4.1274 4.4711 4.4711 7.4100 7.4103 8.9224 8.9225 k =-0.3137 0.2539 0.4241 ( 1554 PWs) bands (ev): -17.8835 -17.8835 -9.5906 -9.5906 -5.3367 -5.3345 -4.2397 -4.2392 -4.2126 -4.2104 4.1552 4.1566 4.5004 4.5004 7.4274 7.4277 8.8681 8.8683 k =-0.3202 0.2592 0.4329 ( 1560 PWs) bands (ev): -17.8799 -17.8798 -9.5916 -9.5915 -5.3372 -5.3350 -4.2615 -4.2613 -4.2205 -4.2182 4.1854 4.1868 4.5292 4.5292 7.4439 7.4442 8.8123 8.8124 k =-0.3267 0.2645 0.4417 ( 1548 PWs) bands (ev): -17.8764 -17.8763 -9.5925 -9.5925 -5.3374 -5.3352 -4.2831 -4.2829 -4.2274 -4.2251 4.2164 4.2178 4.5576 4.5577 7.4596 7.4598 8.7549 8.7551 k =-0.3333 0.2698 0.4506 ( 1548 PWs) bands (ev): -17.8730 -17.8730 -9.5936 -9.5935 -5.3374 -5.3353 -4.3043 -4.3041 -4.2334 -4.2311 4.2480 4.2494 4.5855 4.5855 7.4745 7.4747 8.6961 8.6963 k =-0.3398 0.2751 0.4594 ( 1548 PWs) bands (ev): -17.8698 -17.8698 -9.5947 -9.5947 -5.3373 -5.3353 -4.3249 -4.3248 -4.2386 -4.2363 4.2802 4.2816 4.6128 4.6129 7.4885 7.4887 8.6360 8.6362 k =-0.3463 0.2804 0.4683 ( 1544 PWs) bands (ev): -17.8667 -17.8667 -9.5960 -9.5959 -5.3370 -5.3351 -4.3451 -4.3450 -4.2430 -4.2408 4.3129 4.3143 4.6396 4.6396 7.5018 7.5020 8.5748 8.5750 k =-0.3529 0.2857 0.4771 ( 1538 PWs) bands (ev): -17.8637 -17.8637 -9.5972 -9.5971 -5.3367 -5.3348 -4.3647 -4.3646 -4.2466 -4.2445 4.3460 4.3473 4.6656 4.6656 7.5144 7.5145 8.5127 8.5129 k =-0.3594 0.2910 0.4859 ( 1538 PWs) bands (ev): -17.8609 -17.8609 -9.5985 -9.5985 -5.3362 -5.3344 -4.3837 -4.3837 -4.2495 -4.2474 4.3793 4.3806 4.6909 4.6909 7.5261 7.5263 8.4499 8.4501 k =-0.3659 0.2962 0.4948 ( 1538 PWs) bands (ev): -17.8582 -17.8582 -9.5999 -9.5998 -5.3357 -5.3340 -4.4021 -4.4021 -4.2517 -4.2496 4.4128 4.4140 4.7154 4.7155 7.5371 7.5372 8.3868 8.3871 k =-0.3725 0.3015 0.5036 ( 1534 PWs) bands (ev): -17.8556 -17.8556 -9.6012 -9.6012 -5.3352 -5.3335 -4.4198 -4.4198 -4.2531 -4.2512 4.4462 4.4475 4.7392 4.7392 7.5473 7.5474 8.3238 8.3240 k =-0.3790 0.3068 0.5124 ( 1534 PWs) bands (ev): -17.8532 -17.8532 -9.6026 -9.6026 -5.3346 -5.3330 -4.4369 -4.4368 -4.2540 -4.2521 4.4795 4.4807 4.7620 4.7620 7.5567 7.5568 8.2611 8.2613 k =-0.3855 0.3121 0.5213 ( 1534 PWs) bands (ev): -17.8509 -17.8509 -9.6040 -9.6040 -5.3340 -5.3325 -4.4532 -4.4531 -4.2543 -4.2525 4.5125 4.5137 4.7840 4.7840 7.5652 7.5653 8.1992 8.1995 k =-0.3921 0.3174 0.5301 ( 1538 PWs) bands (ev): -17.8488 -17.8488 -9.6055 -9.6054 -5.3335 -5.3320 -4.4687 -4.4687 -4.2540 -4.2524 4.5450 4.5462 4.8049 4.8050 7.5727 7.5728 8.1386 8.1389 k =-0.3986 0.3227 0.5389 ( 1542 PWs) bands (ev): -17.8468 -17.8468 -9.6069 -9.6068 -5.3329 -5.3316 -4.4835 -4.4835 -4.2534 -4.2518 4.5770 4.5781 4.8249 4.8250 7.5792 7.5793 8.0797 8.0800 k =-0.4051 0.3280 0.5478 ( 1546 PWs) bands (ev): -17.8449 -17.8449 -9.6083 -9.6083 -5.3324 -5.3311 -4.4975 -4.4975 -4.2523 -4.2508 4.6081 4.6092 4.8439 4.8439 7.5844 7.5845 8.0231 8.0234 k =-0.4117 0.3333 0.5566 ( 1554 PWs) bands (ev): -17.8432 -17.8432 -9.6097 -9.6096 -5.3319 -5.3307 -4.5107 -4.5107 -4.2508 -4.2494 4.6383 4.6394 4.8617 4.8618 7.5880 7.5882 7.9695 7.9697 k =-0.4182 0.3386 0.5654 ( 1562 PWs) bands (ev): -17.8416 -17.8416 -9.6110 -9.6109 -5.3315 -5.3304 -4.5230 -4.5230 -4.2491 -4.2478 4.6674 4.6684 4.8785 4.8785 7.5898 7.5900 7.9194 7.9196 k =-0.4247 0.3439 0.5743 ( 1566 PWs) bands (ev): -17.8401 -17.8401 -9.6122 -9.6122 -5.3310 -5.3300 -4.5344 -4.5344 -4.2472 -4.2460 4.6953 4.6962 4.8941 4.8941 7.5893 7.5895 7.8738 7.8739 k =-0.4313 0.3491 0.5831 ( 1566 PWs) bands (ev): -17.8388 -17.8388 -9.6134 -9.6133 -5.3307 -5.3298 -4.5450 -4.5450 -4.2452 -4.2441 4.7216 4.7225 4.9085 4.9086 7.5857 7.5860 7.8337 7.8338 k =-0.4313 0.3491 0.5831 ( 1566 PWs) bands (ev): -17.8388 -17.8388 -9.6134 -9.6133 -5.3307 -5.3298 -4.5450 -4.5450 -4.2452 -4.2441 4.7216 4.7225 4.9085 4.9086 7.5857 7.5860 7.8337 7.8338 k =-0.4251 0.3441 0.5907 ( 1564 PWs) bands (ev): -17.8388 -17.8388 -9.6144 -9.6144 -5.3289 -5.3279 -4.5445 -4.5445 -4.2448 -4.2437 4.7199 4.7208 4.9067 4.9067 7.5838 7.5841 7.8351 7.8352 k =-0.4188 0.3391 0.5984 ( 1560 PWs) bands (ev): -17.8388 -17.8388 -9.6175 -9.6175 -5.3235 -5.3225 -4.5431 -4.5431 -4.2437 -4.2426 4.7147 4.7156 4.9012 4.9012 7.5781 7.5784 7.8393 7.8394 k =-0.4126 0.3340 0.6060 ( 1556 PWs) bands (ev): -17.8388 -17.8388 -9.6227 -9.6226 -5.3145 -5.3136 -4.5407 -4.5407 -4.2418 -4.2407 4.7062 4.7071 4.8921 4.8921 7.5687 7.5689 7.8464 7.8465 k =-0.4064 0.3290 0.6136 ( 1554 PWs) bands (ev): -17.8388 -17.8388 -9.6298 -9.6298 -5.3021 -5.3012 -4.5374 -4.5373 -4.2392 -4.2380 4.6944 4.6952 4.8795 4.8795 7.5554 7.5556 7.8563 7.8564 k =-0.4001 0.3239 0.6212 ( 1554 PWs) bands (ev): -17.8388 -17.8388 -9.6389 -9.6389 -5.2863 -5.2853 -4.5331 -4.5331 -4.2358 -4.2347 4.6793 4.6802 4.8634 4.8634 7.5383 7.5385 7.8692 7.8693 k =-0.3939 0.3189 0.6288 ( 1554 PWs) bands (ev): -17.8389 -17.8389 -9.6498 -9.6498 -5.2672 -5.2663 -4.5279 -4.5279 -4.2317 -4.2306 4.6612 4.6621 4.8440 4.8441 7.5176 7.5178 7.8850 7.8851 k =-0.3877 0.3139 0.6365 ( 1554 PWs) bands (ev): -17.8389 -17.8389 -9.6625 -9.6624 -5.2450 -5.2441 -4.5218 -4.5217 -4.2269 -4.2257 4.6401 4.6410 4.8215 4.8215 7.4933 7.4935 7.9037 7.9038 k =-0.3815 0.3088 0.6441 ( 1552 PWs) bands (ev): -17.8390 -17.8390 -9.6767 -9.6767 -5.2199 -5.2189 -4.5147 -4.5147 -4.2213 -4.2202 4.6163 4.6172 4.7959 4.7960 7.4656 7.4658 7.9252 7.9253 k =-0.3815 0.3088 0.6441 ( 1552 PWs) bands (ev): -17.8390 -17.8390 -9.6767 -9.6767 -5.2199 -5.2189 -4.5147 -4.5147 -4.2213 -4.2202 4.6163 4.6172 4.7959 4.7960 7.4656 7.4658 7.9252 7.9253 k =-0.3722 0.3013 0.6441 ( 1550 PWs) bands (ev): -17.8399 -17.8399 -9.6881 -9.6881 -5.1986 -5.1976 -4.5017 -4.5017 -4.2179 -4.2167 4.5760 4.5769 4.7644 4.7645 7.4540 7.4542 7.9659 7.9660 k =-0.3629 0.2938 0.6441 ( 1552 PWs) bands (ev): -17.8408 -17.8408 -9.7003 -9.7003 -5.1758 -5.1747 -4.4879 -4.4879 -4.2140 -4.2127 4.5327 4.5337 4.7308 4.7308 7.4423 7.4425 8.0093 8.0095 k =-0.3536 0.2862 0.6441 ( 1548 PWs) bands (ev): -17.8418 -17.8418 -9.7132 -9.7132 -5.1516 -5.1504 -4.4733 -4.4733 -4.2097 -4.2083 4.4867 4.4877 4.6952 4.6953 7.4309 7.4311 8.0554 8.0556 k =-0.3443 0.2787 0.6441 ( 1550 PWs) bands (ev): -17.8428 -17.8428 -9.7268 -9.7268 -5.1261 -5.1249 -4.4579 -4.4579 -4.2049 -4.2034 4.4379 4.4390 4.6578 4.6578 7.4200 7.4202 8.1037 8.1040 k =-0.3349 0.2712 0.6441 ( 1548 PWs) bands (ev): -17.8439 -17.8439 -9.7410 -9.7410 -5.0995 -5.0981 -4.4417 -4.4417 -4.1996 -4.1980 4.3867 4.3878 4.6186 4.6187 7.4097 7.4099 8.1543 8.1545 k =-0.3256 0.2636 0.6441 ( 1549 PWs) bands (ev): -17.8450 -17.8450 -9.7557 -9.7557 -5.0718 -5.0704 -4.4249 -4.4249 -4.1938 -4.1922 4.3331 4.3342 4.5779 4.5779 7.4003 7.4005 8.2068 8.2071 k =-0.3163 0.2561 0.6441 ( 1547 PWs) bands (ev): -17.8461 -17.8461 -9.7709 -9.7709 -5.0432 -5.0417 -4.4074 -4.4074 -4.1875 -4.1858 4.2774 4.2786 4.5358 4.5358 7.3918 7.3920 8.2611 8.2614 k =-0.3070 0.2486 0.6441 ( 1553 PWs) bands (ev): -17.8472 -17.8472 -9.7865 -9.7864 -5.0138 -5.0122 -4.3893 -4.3893 -4.1808 -4.1789 4.2198 4.2210 4.4924 4.4924 7.3843 7.3845 8.3170 8.3173 k =-0.2977 0.2410 0.6441 ( 1548 PWs) bands (ev): -17.8484 -17.8484 -9.8023 -9.8023 -4.9838 -4.9821 -4.3707 -4.3706 -4.1735 -4.1716 4.1606 4.1618 4.4479 4.4480 7.3778 7.3780 8.3743 8.3746 k =-0.2884 0.2335 0.6441 ( 1546 PWs) bands (ev): -17.8496 -17.8496 -9.8183 -9.8183 -4.9532 -4.9515 -4.3515 -4.3515 -4.1657 -4.1637 4.1000 4.1012 4.4025 4.4025 7.3723 7.3726 8.4328 8.4331 k =-0.2791 0.2260 0.6441 ( 1546 PWs) bands (ev): -17.8507 -17.8507 -9.8346 -9.8345 -4.9223 -4.9204 -4.3319 -4.3318 -4.1575 -4.1554 4.0382 4.0394 4.3563 4.3564 7.3678 7.3681 8.4923 8.4926 k =-0.2698 0.2184 0.6441 ( 1548 PWs) bands (ev): -17.8519 -17.8519 -9.8509 -9.8509 -4.8911 -4.8892 -4.3119 -4.3119 -4.1488 -4.1466 3.9754 3.9767 4.3095 4.3095 7.3643 7.3646 8.5525 8.5529 k =-0.2605 0.2109 0.6441 ( 1548 PWs) bands (ev): -17.8531 -17.8531 -9.8673 -9.8673 -4.8598 -4.8578 -4.2916 -4.2915 -4.1396 -4.1373 3.9121 3.9133 4.2623 4.2623 7.3617 7.3620 8.6133 8.6136 k =-0.2512 0.2034 0.6441 ( 1550 PWs) bands (ev): -17.8543 -17.8543 -9.8836 -9.8836 -4.8285 -4.8264 -4.2710 -4.2710 -4.1299 -4.1276 3.8484 3.8496 4.2147 4.2147 7.3599 7.3603 8.6743 8.6747 k =-0.2419 0.1958 0.6441 ( 1550 PWs) bands (ev): -17.8556 -17.8555 -9.8999 -9.8998 -4.7973 -4.7951 -4.2503 -4.2502 -4.1199 -4.1174 3.7845 3.7857 4.1670 4.1670 7.3589 7.3593 8.7354 8.7358 k =-0.2326 0.1883 0.6441 ( 1546 PWs) bands (ev): -17.8567 -17.8567 -9.9159 -9.9159 -4.7664 -4.7641 -4.2294 -4.2293 -4.1094 -4.1069 3.7208 3.7220 4.1194 4.1194 7.3587 7.3591 8.7963 8.7966 k =-0.2233 0.1808 0.6441 ( 1546 PWs) bands (ev): -17.8579 -17.8579 -9.9318 -9.9318 -4.7359 -4.7335 -4.2084 -4.2083 -4.0986 -4.0960 3.6575 3.6587 4.0720 4.0720 7.3590 7.3594 8.8566 8.8569 k =-0.2140 0.1732 0.6441 ( 1546 PWs) bands (ev): -17.8591 -17.8591 -9.9475 -9.9474 -4.7058 -4.7034 -4.1875 -4.1873 -4.0874 -4.0848 3.5948 3.5960 4.0249 4.0249 7.3599 7.3603 8.9161 8.9164 k =-0.2047 0.1657 0.6441 ( 1548 PWs) bands (ev): -17.8603 -17.8603 -9.9628 -9.9628 -4.6764 -4.6739 -4.1666 -4.1665 -4.0760 -4.0733 3.5330 3.5342 3.9784 3.9784 7.3613 7.3617 8.9745 8.9748 k =-0.1954 0.1582 0.6441 ( 1548 PWs) bands (ev): -17.8614 -17.8614 -9.9777 -9.9777 -4.6477 -4.6451 -4.1460 -4.1458 -4.0643 -4.0615 3.4722 3.4734 3.9325 3.9325 7.3630 7.3634 9.0314 9.0318 k =-0.1861 0.1506 0.6441 ( 1550 PWs) bands (ev): -17.8625 -17.8625 -9.9923 -9.9923 -4.6197 -4.6172 -4.1255 -4.1253 -4.0523 -4.0496 3.4128 3.4140 3.8875 3.8876 7.3650 7.3654 9.0867 9.0871 k =-0.1768 0.1431 0.6441 ( 1553 PWs) bands (ev): -17.8636 -17.8636 -10.0064 -10.0064 -4.5927 -4.5901 -4.1054 -4.1052 -4.0403 -4.0376 3.3549 3.3560 3.8436 3.8436 7.3673 7.3677 9.1400 9.1403 k =-0.1675 0.1356 0.6441 ( 1552 PWs) bands (ev): -17.8647 -17.8646 -10.0200 -10.0200 -4.5666 -4.5640 -4.0857 -4.0855 -4.0282 -4.0254 3.2987 3.2998 3.8007 3.8008 7.3697 7.3701 9.1910 9.1913 k =-0.1582 0.1280 0.6441 ( 1551 PWs) bands (ev): -17.8657 -17.8657 -10.0331 -10.0331 -4.5416 -4.5390 -4.0665 -4.0662 -4.0160 -4.0133 3.2445 3.2455 3.7593 3.7593 7.3723 7.3726 9.2395 9.2398 k =-0.1489 0.1205 0.6441 ( 1555 PWs) bands (ev): -17.8667 -17.8666 -10.0456 -10.0456 -4.5178 -4.5152 -4.0479 -4.0476 -4.0039 -4.0013 3.1923 3.1933 3.7192 3.7192 7.3748 7.3752 9.2851 9.2854 k =-0.1396 0.1130 0.6441 ( 1551 PWs) bands (ev): -17.8676 -17.8676 -10.0575 -10.0575 -4.4951 -4.4925 -4.0299 -4.0295 -3.9920 -3.9894 3.1424 3.1434 3.6808 3.6808 7.3774 7.3778 9.3278 9.3281 k =-0.1303 0.1054 0.6441 ( 1547 PWs) bands (ev): -17.8685 -17.8685 -10.0688 -10.0688 -4.4736 -4.4711 -4.0127 -4.0122 -3.9802 -3.9778 3.0950 3.0960 3.6441 3.6441 7.3800 7.3804 9.3672 9.3675 k =-0.1210 0.0979 0.6441 ( 1549 PWs) bands (ev): -17.8693 -17.8693 -10.0795 -10.0794 -4.4535 -4.4511 -3.9962 -3.9957 -3.9688 -3.9665 3.0502 3.0511 3.6093 3.6093 7.3825 7.3828 9.4034 9.4036 k =-0.1116 0.0904 0.6441 ( 1549 PWs) bands (ev): -17.8701 -17.8701 -10.0894 -10.0894 -4.4347 -4.4324 -3.9807 -3.9801 -3.9577 -3.9556 3.0081 3.0089 3.5766 3.5766 7.3848 7.3852 9.4361 9.4364 k =-0.1023 0.0829 0.6441 ( 1550 PWs) bands (ev): -17.8708 -17.8708 -10.0987 -10.0986 -4.4173 -4.4150 -3.9662 -3.9655 -3.9470 -3.9452 2.9688 2.9696 3.5459 3.5459 7.3870 7.3874 9.4655 9.4658 k =-0.0930 0.0753 0.6441 ( 1553 PWs) bands (ev): -17.8715 -17.8715 -10.1072 -10.1072 -4.4012 -4.3992 -3.9528 -3.9519 -3.9369 -3.9353 2.9326 2.9333 3.5175 3.5175 7.3891 7.3894 9.4915 9.4918 k =-0.0837 0.0678 0.6441 ( 1549 PWs) bands (ev): -17.8722 -17.8722 -10.1149 -10.1149 -4.3867 -4.3847 -3.9405 -3.9395 -3.9273 -3.9261 2.8994 2.9001 3.4915 3.4915 7.3910 7.3913 9.5143 9.5145 k =-0.0744 0.0603 0.6441 ( 1549 PWs) bands (ev): -17.8727 -17.8727 -10.1219 -10.1219 -4.3735 -4.3718 -3.9295 -3.9284 -3.9183 -3.9174 2.8695 2.8701 3.4679 3.4679 7.3927 7.3930 9.5340 9.5342 k =-0.0651 0.0527 0.6441 ( 1543 PWs) bands (ev): -17.8732 -17.8732 -10.1281 -10.1281 -4.3619 -4.3603 -3.9198 -3.9185 -3.9100 -3.9095 2.8429 2.8434 3.4469 3.4469 7.3943 7.3945 9.5507 9.5509 k =-0.0558 0.0452 0.6441 ( 1545 PWs) bands (ev): -17.8737 -17.8737 -10.1335 -10.1335 -4.3517 -4.3503 -3.9115 -3.9101 -3.9024 -3.9023 2.8196 2.8201 3.4285 3.4285 7.3956 7.3958 9.5646 9.5648 k =-0.0465 0.0377 0.6441 ( 1547 PWs) bands (ev): -17.8740 -17.8740 -10.1381 -10.1381 -4.3431 -4.3419 -3.9045 -3.9032 -3.8958 -3.8958 2.7999 2.8003 3.4128 3.4128 7.3967 7.3969 9.5760 9.5761 k =-0.0372 0.0301 0.6441 ( 1547 PWs) bands (ev): -17.8743 -17.8743 -10.1419 -10.1419 -4.3360 -4.3350 -3.8989 -3.8977 -3.8902 -3.8901 2.7836 2.7839 3.3999 3.3999 7.3976 7.3978 9.5850 9.5851 k =-0.0279 0.0226 0.6441 ( 1549 PWs) bands (ev): -17.8746 -17.8746 -10.1448 -10.1448 -4.3304 -4.3297 -3.8945 -3.8935 -3.8857 -3.8856 2.7709 2.7712 3.3898 3.3898 7.3983 7.3984 9.5918 9.5919 k =-0.0186 0.0151 0.6441 ( 1547 PWs) bands (ev): -17.8748 -17.8748 -10.1469 -10.1469 -4.3264 -4.3259 -3.8913 -3.8907 -3.8824 -3.8823 2.7618 2.7620 3.3825 3.3825 7.3989 7.3989 9.5966 9.5966 k =-0.0093 0.0075 0.6441 ( 1546 PWs) bands (ev): -17.8749 -17.8749 -10.1482 -10.1482 -4.3240 -4.3237 -3.8893 -3.8890 -3.8804 -3.8804 2.7564 2.7565 3.3782 3.3782 7.3992 7.3992 9.5994 9.5994 k = 0.0000 0.0000 0.6441 ( 1544 PWs) bands (ev): -17.8749 -17.8749 -10.1486 -10.1486 -4.3231 -4.3231 -3.8886 -3.8886 -3.8797 -3.8797 2.7546 2.7546 3.3767 3.3767 7.3993 7.3993 9.6003 9.6003 k = 0.0000 0.0000 0.6441 ( 1544 PWs) bands (ev): -17.8749 -17.8749 -10.1486 -10.1486 -4.3231 -4.3231 -3.8886 -3.8886 -3.8797 -3.8797 2.7546 2.7546 3.3767 3.3767 7.3993 7.3993 9.6003 9.6003 k = 0.0076 0.0094 0.6441 ( 1546 PWs) bands (ev): -17.8749 -17.8749 -10.1486 -10.1486 -4.3229 -4.3229 -3.8901 -3.8879 -3.8811 -3.8790 2.7554 2.7556 3.3769 3.3770 7.3989 7.3989 9.6020 9.6021 k = 0.0152 0.0187 0.6441 ( 1546 PWs) bands (ev): -17.8749 -17.8749 -10.1484 -10.1484 -4.3225 -4.3224 -3.8924 -3.8882 -3.8831 -3.8789 2.7580 2.7583 3.3775 3.3777 7.3976 7.3976 9.6072 9.6074 k = 0.0227 0.0281 0.6441 ( 1544 PWs) bands (ev): -17.8748 -17.8748 -10.1481 -10.1481 -4.3218 -4.3216 -3.8954 -3.8896 -3.8853 -3.8796 2.7624 2.7627 3.3785 3.3789 7.3955 7.3956 9.6160 9.6162 k = 0.0303 0.0374 0.6441 ( 1548 PWs) bands (ev): -17.8748 -17.8748 -10.1477 -10.1477 -4.3208 -4.3205 -3.8991 -3.8924 -3.8876 -3.8810 2.7684 2.7689 3.3800 3.3805 7.3926 7.3927 9.6282 9.6284 k = 0.0379 0.0468 0.6441 ( 1546 PWs) bands (ev): -17.8747 -17.8747 -10.1472 -10.1472 -4.3194 -4.3191 -3.9034 -3.8963 -3.8901 -3.8831 2.7761 2.7767 3.3818 3.3825 7.3889 7.3890 9.6439 9.6442 k = 0.0455 0.0561 0.6441 ( 1548 PWs) bands (ev): -17.8746 -17.8746 -10.1466 -10.1466 -4.3178 -4.3173 -3.9084 -3.9012 -3.8931 -3.8859 2.7854 2.7861 3.3841 3.3849 7.3844 7.3845 9.6630 9.6634 k = 0.0530 0.0655 0.6441 ( 1546 PWs) bands (ev): -17.8745 -17.8745 -10.1459 -10.1459 -4.3158 -4.3153 -3.9140 -3.9067 -3.8966 -3.8894 2.7962 2.7970 3.3868 3.3877 7.3792 7.3793 9.6856 9.6861 k = 0.0606 0.0749 0.6441 ( 1548 PWs) bands (ev): -17.8744 -17.8744 -10.1451 -10.1451 -4.3136 -4.3130 -3.9201 -3.9128 -3.9008 -3.8936 2.8084 2.8094 3.3898 3.3908 7.3733 7.3734 9.7117 9.7122 k = 0.0682 0.0842 0.6441 ( 1546 PWs) bands (ev): -17.8743 -17.8743 -10.1442 -10.1442 -4.3110 -4.3103 -3.9268 -3.9195 -3.9055 -3.8984 2.8219 2.8230 3.3931 3.3943 7.3668 7.3669 9.7411 9.7417 k = 0.0758 0.0936 0.6441 ( 1546 PWs) bands (ev): -17.8742 -17.8742 -10.1433 -10.1433 -4.3081 -4.3074 -3.9339 -3.9267 -3.9108 -3.9038 2.8366 2.8378 3.3967 3.3980 7.3596 7.3598 9.7740 9.7746 k = 0.0833 0.1029 0.6441 ( 1550 PWs) bands (ev): -17.8740 -17.8740 -10.1423 -10.1423 -4.3049 -4.3041 -3.9415 -3.9344 -3.9166 -3.9097 2.8524 2.8537 3.4005 3.4019 7.3519 7.3521 9.8102 9.8109 k = 0.0909 0.1123 0.6441 ( 1548 PWs) bands (ev): -17.8739 -17.8739 -10.1412 -10.1412 -4.3014 -4.3005 -3.9494 -3.9425 -3.9228 -3.9161 2.8691 2.8705 3.4046 3.4061 7.3437 7.3439 9.8497 9.8504 k = 0.0985 0.1217 0.6441 ( 1544 PWs) bands (ev): -17.8737 -17.8737 -10.1401 -10.1401 -4.2975 -4.2966 -3.9577 -3.9509 -3.9294 -3.9230 2.8866 2.8880 3.4088 3.4104 7.3351 7.3353 9.8925 9.8933 k = 0.1061 0.1310 0.6441 ( 1544 PWs) bands (ev): -17.8736 -17.8736 -10.1389 -10.1389 -4.2934 -4.2924 -3.9662 -3.9597 -3.9364 -3.9302 2.9047 2.9062 3.4132 3.4149 7.3262 7.3263 9.9385 9.9394 k = 0.1136 0.1404 0.6441 ( 1544 PWs) bands (ev): -17.8734 -17.8734 -10.1377 -10.1377 -4.2889 -4.2878 -3.9750 -3.9688 -3.9436 -3.9377 2.9232 2.9249 3.4177 3.4195 7.3170 7.3171 9.9877 9.9886 k = 0.1212 0.1497 0.6441 ( 1542 PWs) bands (ev): -17.8732 -17.8732 -10.1365 -10.1365 -4.2841 -4.2830 -3.9841 -3.9782 -3.9510 -3.9454 2.9421 2.9438 3.4222 3.4241 7.3075 7.3077 10.0399 10.0409 k = 0.1288 0.1591 0.6441 ( 1542 PWs) bands (ev): -17.8731 -17.8731 -10.1353 -10.1353 -4.2790 -4.2778 -3.9933 -3.9878 -3.9585 -3.9533 2.9611 2.9629 3.4268 3.4287 7.2980 7.2982 10.0952 10.0962 k = 0.1364 0.1684 0.6441 ( 1544 PWs) bands (ev): -17.8729 -17.8729 -10.1340 -10.1340 -4.2735 -4.2723 -4.0027 -3.9976 -3.9660 -3.9612 2.9800 2.9819 3.4313 3.4333 7.2884 7.2886 10.1533 10.1544 k = 0.1439 0.1778 0.6441 ( 1542 PWs) bands (ev): -17.8728 -17.8728 -10.1328 -10.1328 -4.2678 -4.2665 -4.0123 -4.0076 -3.9735 -3.9691 2.9988 3.0007 3.4357 3.4378 7.2789 7.2791 10.2142 10.2153 k = 0.1515 0.1872 0.6441 ( 1542 PWs) bands (ev): -17.8726 -17.8726 -10.1317 -10.1317 -4.2617 -4.2604 -4.0220 -4.0178 -3.9808 -3.9769 3.0171 3.0191 3.4401 3.4422 7.2696 7.2697 10.2778 10.2790 k = 0.1591 0.1965 0.6441 ( 1542 PWs) bands (ev): -17.8724 -17.8724 -10.1305 -10.1305 -4.2553 -4.2539 -4.0318 -4.0282 -3.9879 -3.9845 3.0349 3.0370 3.4443 3.4465 7.2605 7.2606 10.3438 10.3450 k = 0.1667 0.2059 0.6441 ( 1542 PWs) bands (ev): -17.8723 -17.8723 -10.1295 -10.1295 -4.2485 -4.2472 -4.0418 -4.0386 -3.9947 -3.9918 3.0520 3.0541 3.4483 3.4505 7.2517 7.2518 10.4120 10.4133 k = 0.1742 0.2152 0.6441 ( 1538 PWs) bands (ev): -17.8721 -17.8721 -10.1284 -10.1284 -4.2415 -4.2401 -4.0518 -4.0492 -4.0011 -3.9987 3.0682 3.0704 3.4521 3.4544 7.2433 7.2434 10.4822 10.4836 k = 0.1818 0.2246 0.6441 ( 1536 PWs) bands (ev): -17.8720 -17.8720 -10.1274 -10.1274 -4.2341 -4.2327 -4.0620 -4.0599 -4.0071 -4.0052 3.0833 3.0856 3.4557 3.4580 7.2354 7.2355 10.5540 10.5554 k = 0.1894 0.2340 0.6441 ( 1536 PWs) bands (ev): -17.8719 -17.8719 -10.1265 -10.1265 -4.2265 -4.2250 -4.0722 -4.0705 -4.0127 -4.0111 3.0973 3.0996 3.4589 3.4613 7.2282 7.2282 10.6269 10.6284 k = 0.1970 0.2433 0.6441 ( 1532 PWs) bands (ev): -17.8718 -17.8718 -10.1257 -10.1257 -4.2185 -4.2171 -4.0825 -4.0812 -4.0177 -4.0164 3.1100 3.1123 3.4619 3.4643 7.2215 7.2216 10.7003 10.7018 k = 0.2045 0.2527 0.6441 ( 1534 PWs) bands (ev): -17.8717 -17.8717 -10.1250 -10.1250 -4.2103 -4.2089 -4.0927 -4.0919 -4.0221 -4.0211 3.1213 3.1236 3.4645 3.4669 7.2156 7.2157 10.7732 10.7749 k = 0.2121 0.2620 0.6441 ( 1536 PWs) bands (ev): -17.8716 -17.8716 -10.1244 -10.1244 -4.2017 -4.2004 -4.1030 -4.1025 -4.0260 -4.0251 3.1310 3.1333 3.4667 3.4692 7.2105 7.2106 10.8444 10.8462 k = 0.2197 0.2714 0.6441 ( 1536 PWs) bands (ev): -17.8715 -17.8715 -10.1239 -10.1239 -4.1930 -4.1917 -4.1133 -4.1130 -4.0292 -4.0283 3.1391 3.1414 3.4686 3.4710 7.2062 7.2063 10.9120 10.9138 k = 0.2273 0.2807 0.6441 ( 1542 PWs) bands (ev): -17.8715 -17.8715 -10.1235 -10.1235 -4.1840 -4.1827 -4.1235 -4.1232 -4.0318 -4.0309 3.1454 3.1478 3.4701 3.4725 7.2029 7.2029 10.9729 10.9749 k = 0.2348 0.2901 0.6441 ( 1542 PWs) bands (ev): -17.8714 -17.8714 -10.1232 -10.1232 -4.1749 -4.1737 -4.1336 -4.1331 -4.0336 -4.0327 3.1500 3.1524 3.4712 3.4736 7.2004 7.2005 11.0231 11.0252 k = 0.2424 0.2995 0.6441 ( 1534 PWs) bands (ev): -17.8714 -17.8714 -10.1230 -10.1230 -4.1661 -4.1649 -4.1430 -4.1425 -4.0347 -4.0337 3.1528 3.1552 3.4718 3.4742 7.1990 7.1990 11.0570 11.0592 k = 0.2500 0.3088 0.6441 ( 1532 PWs) bands (ev): -17.8714 -17.8714 -10.1229 -10.1229 -4.1605 -4.1592 -4.1487 -4.1484 -4.0351 -4.0341 3.1537 3.1561 3.4721 3.4745 7.1985 7.1985 11.0690 11.0713 k = 0.2500 0.3088 0.6441 ( 1532 PWs) bands (ev): -17.8714 -17.8714 -10.1229 -10.1229 -4.1605 -4.1592 -4.1487 -4.1484 -4.0351 -4.0341 3.1537 3.1561 3.4721 3.4745 7.1985 7.1985 11.0690 11.0713 k = 0.2432 0.3143 0.6358 ( 1534 PWs) bands (ev): -17.8715 -17.8715 -10.1221 -10.1221 -4.1674 -4.1664 -4.1507 -4.1505 -4.0279 -4.0270 3.1517 3.1540 3.4764 3.4788 7.2015 7.2015 11.0462 11.0482 k = 0.2365 0.3198 0.6276 ( 1536 PWs) bands (ev): -17.8718 -17.8718 -10.1195 -10.1195 -4.1854 -4.1846 -4.1564 -4.1563 -4.0100 -4.0093 3.1458 3.1480 3.4890 3.4913 7.2103 7.2103 10.9911 10.9926 k = 0.2297 0.3252 0.6193 ( 1538 PWs) bands (ev): -17.8722 -17.8722 -10.1152 -10.1152 -4.2092 -4.2086 -4.1658 -4.1658 -3.9866 -3.9861 3.1371 3.1391 3.5090 3.5111 7.2249 7.2249 10.9208 10.9219 k = 0.2230 0.3307 0.6110 ( 1538 PWs) bands (ev): -17.8728 -17.8728 -10.1091 -10.1091 -4.2357 -4.2353 -4.1788 -4.1787 -3.9609 -3.9604 3.1267 3.1285 3.5351 3.5370 7.2453 7.2453 10.8432 10.8440 k = 0.2162 0.3362 0.6027 ( 1538 PWs) bands (ev): -17.8736 -17.8736 -10.1014 -10.1014 -4.2637 -4.2633 -4.1953 -4.1952 -3.9340 -3.9336 3.1155 3.1171 3.5663 3.5680 7.2713 7.2713 10.7614 10.7621 k = 0.2095 0.3416 0.5945 ( 1536 PWs) bands (ev): -17.8746 -17.8746 -10.0921 -10.0921 -4.2922 -4.2919 -4.2151 -4.2151 -3.9068 -3.9065 3.1043 3.1058 3.6016 3.6032 7.3029 7.3029 10.6771 10.6777 k = 0.2027 0.3471 0.5862 ( 1540 PWs) bands (ev): -17.8757 -17.8757 -10.0812 -10.0812 -4.3210 -4.3208 -4.2383 -4.2383 -3.8796 -3.8793 3.0938 3.0951 3.6405 3.6419 7.3397 7.3397 10.5910 10.5915 k = 0.1959 0.3526 0.5779 ( 1538 PWs) bands (ev): -17.8769 -17.8769 -10.0687 -10.0687 -4.3499 -4.3496 -4.2646 -4.2646 -3.8527 -3.8524 3.0843 3.0855 3.6823 3.6836 7.3817 7.3817 10.5037 10.5042 k = 0.1892 0.3580 0.5696 ( 1536 PWs) bands (ev): -17.8783 -17.8783 -10.0547 -10.0547 -4.3785 -4.3783 -4.2938 -4.2937 -3.8262 -3.8259 3.0761 3.0772 3.7267 3.7278 7.4286 7.4286 10.4156 10.4160 k = 0.1824 0.3635 0.5614 ( 1538 PWs) bands (ev): -17.8798 -17.8798 -10.0394 -10.0394 -4.4069 -4.4067 -4.3256 -4.3256 -3.8002 -3.7999 3.0694 3.0703 3.7732 3.7743 7.4801 7.4801 10.3269 10.3272 k = 0.1757 0.3690 0.5531 ( 1540 PWs) bands (ev): -17.8815 -17.8815 -10.0227 -10.0227 -4.4348 -4.4347 -4.3600 -4.3600 -3.7748 -3.7746 3.0642 3.0651 3.8218 3.8227 7.5360 7.5360 10.2379 10.2382 k = 0.1689 0.3745 0.5448 ( 1542 PWs) bands (ev): -17.8832 -17.8832 -10.0048 -10.0048 -4.4623 -4.4622 -4.3966 -4.3966 -3.7501 -3.7499 3.0608 3.0616 3.8719 3.8728 7.5960 7.5960 10.1489 10.1492 k = 0.1622 0.3799 0.5366 ( 1544 PWs) bands (ev): -17.8850 -17.8850 -9.9858 -9.9858 -4.4893 -4.4891 -4.4352 -4.4352 -3.7261 -3.7259 3.0590 3.0597 3.9236 3.9244 7.6598 7.6598 10.0601 10.0603 k = 0.1554 0.3854 0.5283 ( 1546 PWs) bands (ev): -17.8869 -17.8869 -9.9657 -9.9657 -4.5156 -4.5154 -4.4755 -4.4755 -3.7029 -3.7028 3.0588 3.0595 3.9765 3.9772 7.7271 7.7271 9.9716 9.9719 k = 0.1486 0.3909 0.5200 ( 1542 PWs) bands (ev): -17.8889 -17.8889 -9.9446 -9.9446 -4.5412 -4.5411 -4.5172 -4.5171 -3.6806 -3.6805 3.0602 3.0609 4.0303 4.0310 7.7975 7.7975 9.8838 9.8840 k = 0.1419 0.3963 0.5117 ( 1540 PWs) bands (ev): -17.8909 -17.8909 -9.9228 -9.9228 -4.5667 -4.5666 -4.5594 -4.5594 -3.6592 -3.6590 3.0631 3.0637 4.0850 4.0856 7.8707 7.8707 9.7967 9.7969 k = 0.1351 0.4018 0.5035 ( 1538 PWs) bands (ev): -17.8930 -17.8930 -9.9003 -9.9003 -4.6045 -4.6045 -4.5894 -4.5893 -3.6386 -3.6385 3.0675 3.0680 4.1402 4.1408 7.9463 7.9463 9.7107 9.7108 k = 0.1284 0.4073 0.4952 ( 1534 PWs) bands (ev): -17.8950 -17.8950 -9.8773 -9.8773 -4.6486 -4.6486 -4.6127 -4.6127 -3.6191 -3.6190 3.0731 3.0737 4.1957 4.1963 8.0240 8.0240 9.6259 9.6260 k = 0.1216 0.4127 0.4869 ( 1534 PWs) bands (ev): -17.8971 -17.8971 -9.8540 -9.8540 -4.6932 -4.6932 -4.6350 -4.6350 -3.6005 -3.6004 3.0800 3.0804 4.2514 4.2519 8.1033 8.1033 9.5425 9.5427 k = 0.1149 0.4182 0.4786 ( 1534 PWs) bands (ev): -17.8992 -17.8992 -9.8304 -9.8304 -4.7377 -4.7377 -4.6563 -4.6563 -3.5828 -3.5827 3.0878 3.0883 4.3068 4.3073 8.1839 8.1839 9.4609 9.4610 k = 0.1081 0.4237 0.4704 ( 1534 PWs) bands (ev): -17.9012 -17.9012 -9.8067 -9.8067 -4.7819 -4.7819 -4.6766 -4.6765 -3.5662 -3.5661 3.0965 3.0970 4.3619 4.3623 8.2653 8.2653 9.3813 9.3814 k = 0.1014 0.4292 0.4621 ( 1536 PWs) bands (ev): -17.9032 -17.9032 -9.7832 -9.7832 -4.8255 -4.8255 -4.6958 -4.6958 -3.5506 -3.5505 3.1060 3.1064 4.4162 4.4166 8.3472 8.3472 9.3039 9.3040 k = 0.0946 0.4346 0.4538 ( 1532 PWs) bands (ev): -17.9052 -17.9052 -9.7600 -9.7600 -4.8681 -4.8681 -4.7140 -4.7139 -3.5360 -3.5359 3.1160 3.1164 4.4695 4.4699 8.4290 8.4290 9.2290 9.2291 k = 0.0878 0.4401 0.4456 ( 1534 PWs) bands (ev): -17.9071 -17.9071 -9.7373 -9.7373 -4.9094 -4.9094 -4.7310 -4.7310 -3.5224 -3.5223 3.1264 3.1267 4.5214 4.5218 8.5105 8.5105 9.1570 9.1571 k = 0.0811 0.4456 0.4373 ( 1534 PWs) bands (ev): -17.9089 -17.9089 -9.7152 -9.7152 -4.9491 -4.9491 -4.7469 -4.7469 -3.5099 -3.5098 3.1369 3.1372 4.5717 4.5720 8.5910 8.5910 9.0882 9.0883 k = 0.0743 0.4510 0.4290 ( 1536 PWs) bands (ev): -17.9106 -17.9106 -9.6940 -9.6940 -4.9869 -4.9869 -4.7617 -4.7617 -3.4983 -3.4983 3.1475 3.1478 4.6199 4.6203 8.6702 8.6702 9.0229 9.0230 k = 0.0676 0.4565 0.4207 ( 1540 PWs) bands (ev): -17.9122 -17.9122 -9.6739 -9.6739 -5.0226 -5.0226 -4.7752 -4.7752 -3.4878 -3.4878 3.1579 3.1581 4.6658 4.6661 8.7474 8.7474 8.9615 8.9616 k = 0.0608 0.4620 0.4125 ( 1538 PWs) bands (ev): -17.9136 -17.9136 -9.6549 -9.6549 -5.0559 -5.0559 -4.7876 -4.7875 -3.4783 -3.4783 3.1679 3.1681 4.7088 4.7091 8.8222 8.8222 8.9044 8.9045 k = 0.0541 0.4674 0.4042 ( 1538 PWs) bands (ev): -17.9150 -17.9150 -9.6374 -9.6374 -5.0864 -5.0864 -4.7986 -4.7986 -3.4698 -3.4698 3.1774 3.1776 4.7488 4.7490 8.8519 8.8520 8.8939 8.8939 k = 0.0473 0.4729 0.3959 ( 1536 PWs) bands (ev): -17.9162 -17.9162 -9.6215 -9.6215 -5.1140 -5.1140 -4.8085 -4.8084 -3.4624 -3.4623 3.1862 3.1864 4.7852 4.7854 8.8045 8.8045 8.9616 8.9616 k = 0.0405 0.4784 0.3876 ( 1536 PWs) bands (ev): -17.9173 -17.9173 -9.6073 -9.6073 -5.1384 -5.1384 -4.8170 -4.8170 -3.4559 -3.4559 3.1942 3.1944 4.8176 4.8178 8.7625 8.7625 9.0247 9.0247 k = 0.0338 0.4839 0.3794 ( 1534 PWs) bands (ev): -17.9182 -17.9182 -9.5951 -9.5951 -5.1595 -5.1595 -4.8243 -4.8243 -3.4504 -3.4504 3.2012 3.2013 4.8458 4.8460 8.7262 8.7262 9.0820 9.0820 k = 0.0270 0.4893 0.3711 ( 1530 PWs) bands (ev): -17.9190 -17.9190 -9.5848 -9.5848 -5.1769 -5.1769 -4.8302 -4.8302 -3.4460 -3.4460 3.2071 3.2072 4.8694 4.8695 8.6960 8.6960 9.1322 9.1322 k = 0.0203 0.4948 0.3628 ( 1530 PWs) bands (ev): -17.9196 -17.9196 -9.5768 -9.5768 -5.1907 -5.1907 -4.8349 -4.8348 -3.4425 -3.4425 3.2118 3.2119 4.8881 4.8882 8.6722 8.6722 9.1738 9.1738 k = 0.0135 0.5003 0.3546 ( 1532 PWs) bands (ev): -17.9200 -17.9200 -9.5709 -9.5709 -5.2006 -5.2006 -4.8382 -4.8382 -3.4400 -3.4400 3.2153 3.2153 4.9016 4.9017 8.6550 8.6550 9.2052 9.2052 k = 0.0068 0.5057 0.3463 ( 1530 PWs) bands (ev): -17.9202 -17.9202 -9.5674 -9.5674 -5.2065 -5.2065 -4.8402 -4.8402 -3.4386 -3.4386 3.2173 3.2174 4.9098 4.9098 8.6446 8.6446 9.2249 9.2249 k = 0.0000 0.5112 0.3380 ( 1532 PWs) bands (ev): -17.9203 -17.9203 -9.5662 -9.5662 -5.2085 -5.2085 -4.8408 -4.8408 -3.4381 -3.4381 3.2181 3.2181 4.9125 4.9125 8.6411 8.6411 9.2316 9.2316 k = 0.0000 0.5112 0.3380 ( 1532 PWs) bands (ev): -17.9203 -17.9203 -9.5662 -9.5662 -5.2085 -5.2085 -4.8408 -4.8408 -3.4381 -3.4381 3.2181 3.2181 4.9125 4.9125 8.6411 8.6411 9.2316 9.2316 k = 0.0100 0.5150 0.3323 ( 1529 PWs) bands (ev): -17.9202 -17.9202 -9.5663 -9.5663 -5.2088 -5.2088 -4.8404 -4.8404 -3.4390 -3.4389 3.2195 3.2195 4.9124 4.9124 8.6398 8.6398 9.2282 9.2282 k = 0.0201 0.5187 0.3266 ( 1530 PWs) bands (ev): -17.9200 -17.9200 -9.5665 -9.5665 -5.2097 -5.2095 -4.8393 -4.8392 -3.4416 -3.4414 3.2238 3.2239 4.9121 4.9122 8.6360 8.6360 9.2181 9.2181 k = 0.0301 0.5225 0.3209 ( 1532 PWs) bands (ev): -17.9195 -17.9195 -9.5668 -9.5668 -5.2110 -5.2108 -4.8373 -4.8372 -3.4459 -3.4456 3.2309 3.2311 4.9116 4.9116 8.6295 8.6295 9.2014 9.2015 k = 0.0401 0.5263 0.3152 ( 1533 PWs) bands (ev): -17.9189 -17.9189 -9.5672 -9.5672 -5.2128 -5.2125 -4.8345 -4.8344 -3.4520 -3.4516 3.2409 3.2412 4.9110 4.9110 8.6203 8.6203 9.1786 9.1787 k = 0.0501 0.5300 0.3095 ( 1535 PWs) bands (ev): -17.9181 -17.9181 -9.5678 -9.5678 -5.2152 -5.2148 -4.8310 -4.8308 -3.4597 -3.4592 3.2537 3.2541 4.9101 4.9101 8.6083 8.6083 9.1501 9.1502 k = 0.0602 0.5338 0.3038 ( 1535 PWs) bands (ev): -17.9172 -17.9172 -9.5685 -9.5685 -5.2180 -5.2175 -4.8266 -4.8265 -3.4691 -3.4685 3.2693 3.2697 4.9090 4.9090 8.5934 8.5934 9.1167 9.1169 k = 0.0702 0.5376 0.2981 ( 1535 PWs) bands (ev): -17.9160 -17.9160 -9.5693 -9.5693 -5.2212 -5.2207 -4.8215 -4.8214 -3.4801 -3.4794 3.2877 3.2881 4.9078 4.9078 8.5752 8.5753 9.0795 9.0796 k = 0.0802 0.5414 0.2924 ( 1535 PWs) bands (ev): -17.9148 -17.9148 -9.5702 -9.5701 -5.2248 -5.2243 -4.8157 -4.8155 -3.4927 -3.4920 3.3087 3.3092 4.9064 4.9064 8.5538 8.5539 9.0394 9.0395 k = 0.0903 0.5451 0.2867 ( 1533 PWs) bands (ev): -17.9133 -17.9133 -9.5711 -9.5711 -5.2289 -5.2282 -4.8092 -4.8089 -3.5069 -3.5061 3.3323 3.3329 4.9049 4.9049 8.5290 8.5290 8.9977 8.9978 k = 0.1003 0.5489 0.2810 ( 1531 PWs) bands (ev): -17.9117 -17.9117 -9.5722 -9.5722 -5.2332 -5.2325 -4.8019 -4.8017 -3.5227 -3.5218 3.3585 3.3591 4.9032 4.9032 8.5006 8.5006 8.9553 8.9555 k = 0.1103 0.5527 0.2753 ( 1528 PWs) bands (ev): -17.9100 -17.9100 -9.5734 -9.5733 -5.2379 -5.2371 -4.7940 -4.7937 -3.5399 -3.5389 3.3872 3.3878 4.9014 4.9014 8.4686 8.4687 8.9133 8.9135 k = 0.1204 0.5564 0.2696 ( 1530 PWs) bands (ev): -17.9081 -17.9081 -9.5746 -9.5746 -5.2428 -5.2420 -4.7854 -4.7852 -3.5587 -3.5576 3.4182 3.4189 4.8994 4.8995 8.4333 8.4335 8.8723 8.8724 k = 0.1304 0.5602 0.2639 ( 1532 PWs) bands (ev): -17.9061 -17.9061 -9.5759 -9.5759 -5.2480 -5.2471 -4.7762 -4.7760 -3.5788 -3.5776 3.4515 3.4523 4.8974 4.8974 8.3950 8.3952 8.8327 8.8328 k = 0.1404 0.5640 0.2582 ( 1532 PWs) bands (ev): -17.9040 -17.9040 -9.5773 -9.5773 -5.2534 -5.2524 -4.7664 -4.7662 -3.6003 -3.5990 3.4870 3.4878 4.8953 4.8953 8.3541 8.3543 8.7946 8.7948 k = 0.1504 0.5677 0.2525 ( 1536 PWs) bands (ev): -17.9018 -17.9018 -9.5788 -9.5787 -5.2589 -5.2579 -4.7561 -4.7558 -3.6231 -3.6217 3.5245 3.5254 4.8931 4.8931 8.3113 8.3115 8.7580 8.7582 k = 0.1605 0.5715 0.2468 ( 1534 PWs) bands (ev): -17.8995 -17.8995 -9.5802 -9.5802 -5.2645 -5.2634 -4.7453 -4.7450 -3.6470 -3.6456 3.5641 3.5650 4.8909 4.8909 8.2671 8.2673 8.7228 8.7229 k = 0.1705 0.5753 0.2411 ( 1534 PWs) bands (ev): -17.8970 -17.8970 -9.5817 -9.5817 -5.2701 -5.2690 -4.7340 -4.7337 -3.6721 -3.6707 3.6054 3.6064 4.8886 4.8886 8.2221 8.2223 8.6886 8.6888 k = 0.1805 0.5790 0.2354 ( 1537 PWs) bands (ev): -17.8946 -17.8945 -9.5832 -9.5832 -5.2757 -5.2746 -4.7222 -4.7219 -3.6983 -3.6968 3.6485 3.6495 4.8863 4.8864 8.1770 8.1772 8.6551 8.6553 k = 0.1906 0.5828 0.2297 ( 1539 PWs) bands (ev): -17.8920 -17.8920 -9.5848 -9.5847 -5.2813 -5.2801 -4.7101 -4.7098 -3.7254 -3.7239 3.6931 3.6941 4.8840 4.8841 8.1322 8.1324 8.6222 8.6225 k = 0.2006 0.5866 0.2240 ( 1539 PWs) bands (ev): -17.8894 -17.8893 -9.5863 -9.5863 -5.2868 -5.2855 -4.6976 -4.6973 -3.7534 -3.7518 3.7391 3.7402 4.8818 4.8818 8.0881 8.0884 8.5896 8.5899 k = 0.2106 0.5903 0.2183 ( 1539 PWs) bands (ev): -17.8867 -17.8867 -9.5879 -9.5878 -5.2921 -5.2908 -4.6849 -4.6846 -3.7821 -3.7805 3.7864 3.7876 4.8796 4.8796 8.0452 8.0455 8.5571 8.5574 k = 0.2207 0.5941 0.2126 ( 1545 PWs) bands (ev): -17.8840 -17.8840 -9.5894 -9.5894 -5.2972 -5.2959 -4.6719 -4.6716 -3.8115 -3.8098 3.8348 3.8359 4.8774 4.8775 8.0037 8.0040 8.5246 8.5248 k = 0.2307 0.5979 0.2069 ( 1551 PWs) bands (ev): -17.8812 -17.8812 -9.5910 -9.5909 -5.3022 -5.3008 -4.6588 -4.6585 -3.8414 -3.8397 3.8841 3.8853 4.8754 4.8754 7.9638 7.9641 8.4919 8.4921 k = 0.2407 0.6017 0.2012 ( 1550 PWs) bands (ev): -17.8785 -17.8785 -9.5925 -9.5924 -5.3068 -5.3054 -4.6456 -4.6453 -3.8717 -3.8700 3.9342 3.9354 4.8734 4.8735 7.9257 7.9260 8.4590 8.4592 k = 0.2507 0.6054 0.1955 ( 1550 PWs) bands (ev): -17.8757 -17.8757 -9.5939 -9.5939 -5.3112 -5.3098 -4.6324 -4.6321 -3.9022 -3.9005 3.9848 3.9860 4.8716 4.8717 7.8895 7.8898 8.4257 8.4260 k = 0.2608 0.6092 0.1898 ( 1550 PWs) bands (ev): -17.8730 -17.8730 -9.5954 -9.5953 -5.3152 -5.3138 -4.6192 -4.6190 -3.9329 -3.9311 4.0358 4.0371 4.8699 4.8700 7.8554 7.8557 8.3922 8.3925 k = 0.2708 0.6130 0.1841 ( 1555 PWs) bands (ev): -17.8703 -17.8703 -9.5968 -9.5967 -5.3188 -5.3174 -4.6063 -4.6061 -3.9634 -3.9616 4.0870 4.0882 4.8685 4.8685 7.8233 7.8236 8.3583 8.3586 k = 0.2808 0.6167 0.1784 ( 1555 PWs) bands (ev): -17.8676 -17.8676 -9.5981 -9.5981 -5.3221 -5.3207 -4.5936 -4.5934 -3.9937 -3.9919 4.1381 4.1393 4.8672 4.8673 7.7934 7.7937 8.3242 8.3244 k = 0.2909 0.6205 0.1727 ( 1555 PWs) bands (ev): -17.8649 -17.8649 -9.5995 -9.5994 -5.3250 -5.3235 -4.5813 -4.5812 -4.0235 -4.0217 4.1890 4.1902 4.8662 4.8663 7.7656 7.7660 8.2897 8.2900 k = 0.3009 0.6243 0.1670 ( 1557 PWs) bands (ev): -17.8624 -17.8623 -9.6007 -9.6007 -5.3275 -5.3260 -4.5696 -4.5695 -4.0527 -4.0509 4.2393 4.2405 4.8654 4.8655 7.7401 7.7404 8.2551 8.2553 k = 0.3109 0.6280 0.1613 ( 1551 PWs) bands (ev): -17.8598 -17.8598 -9.6020 -9.6019 -5.3295 -5.3280 -4.5587 -4.5586 -4.0808 -4.0790 4.2889 4.2902 4.8649 4.8650 7.7167 7.7170 8.2202 8.2205 k = 0.3210 0.6318 0.1556 ( 1545 PWs) bands (ev): -17.8574 -17.8574 -9.6031 -9.6031 -5.3311 -5.3296 -4.5486 -4.5485 -4.1078 -4.1060 4.3376 4.3388 4.8648 4.8649 7.6955 7.6958 8.1853 8.1855 k = 0.3310 0.6356 0.1499 ( 1544 PWs) bands (ev): -17.8550 -17.8550 -9.6042 -9.6042 -5.3323 -5.3309 -4.5397 -4.5396 -4.1331 -4.1314 4.3849 4.3861 4.8650 4.8651 7.6764 7.6767 8.1504 8.1506 k = 0.3410 0.6393 0.1442 ( 1544 PWs) bands (ev): -17.8528 -17.8528 -9.6053 -9.6053 -5.3331 -5.3317 -4.5321 -4.5321 -4.1567 -4.1550 4.4307 4.4319 4.8658 4.8659 7.6594 7.6597 8.1155 8.1158 k = 0.3510 0.6431 0.1385 ( 1544 PWs) bands (ev): -17.8507 -17.8507 -9.6064 -9.6063 -5.3336 -5.3322 -4.5262 -4.5261 -4.1779 -4.1763 4.4747 4.4758 4.8671 4.8671 7.6445 7.6447 8.0809 8.0811 k = 0.3611 0.6469 0.1328 ( 1548 PWs) bands (ev): -17.8487 -17.8487 -9.6074 -9.6074 -5.3337 -5.3324 -4.5222 -4.5221 -4.1966 -4.1950 4.5165 4.5176 4.8689 4.8690 7.6315 7.6318 8.0466 8.0468 k = 0.3711 0.6506 0.1271 ( 1548 PWs) bands (ev): -17.8468 -17.8468 -9.6083 -9.6083 -5.3336 -5.3323 -4.5203 -4.5201 -4.2123 -4.2108 4.5558 4.5569 4.8716 4.8717 7.6205 7.6207 8.0129 8.0131 k = 0.3811 0.6544 0.1214 ( 1548 PWs) bands (ev): -17.8451 -17.8451 -9.6093 -9.6092 -5.3332 -5.3320 -4.5204 -4.5203 -4.2249 -4.2234 4.5922 4.5933 4.8751 4.8752 7.6113 7.6115 7.9797 7.9799 k = 0.3912 0.6582 0.1157 ( 1552 PWs) bands (ev): -17.8435 -17.8435 -9.6102 -9.6101 -5.3327 -5.3315 -4.5227 -4.5225 -4.2343 -4.2329 4.6255 4.6265 4.8796 4.8797 7.6038 7.6040 7.9475 7.9477 k = 0.4012 0.6620 0.1100 ( 1558 PWs) bands (ev): -17.8421 -17.8421 -9.6110 -9.6110 -5.3321 -5.3310 -4.5268 -4.5266 -4.2407 -4.2394 4.6552 4.6562 4.8852 4.8853 7.5978 7.5980 7.9164 7.9166 k = 0.4112 0.6657 0.1043 ( 1562 PWs) bands (ev): -17.8408 -17.8408 -9.6118 -9.6118 -5.3315 -5.3305 -4.5322 -4.5320 -4.2444 -4.2432 4.6812 4.6822 4.8920 4.8921 7.5930 7.5932 7.8868 7.8869 k = 0.4213 0.6695 0.0986 ( 1566 PWs) bands (ev): -17.8397 -17.8397 -9.6126 -9.6126 -5.3310 -5.3300 -4.5385 -4.5384 -4.2457 -4.2446 4.7033 4.7042 4.8999 4.8999 7.5891 7.5894 7.8590 7.8591 k = 0.4313 0.6733 0.0929 ( 1566 PWs) bands (ev): -17.8388 -17.8388 -9.6134 -9.6133 -5.3307 -5.3298 -4.5450 -4.5450 -4.2452 -4.2441 4.7216 4.7225 4.9085 4.9086 7.5857 7.5860 7.8337 7.8338 k = 0.4313 0.6733 0.0929 ( 1566 PWs) bands (ev): -17.8388 -17.8388 -9.6134 -9.6133 -5.3307 -5.3298 -4.5450 -4.5450 -4.2452 -4.2441 4.7216 4.7225 4.9085 4.9086 7.5857 7.5860 7.8337 7.8338 k = 0.4375 0.6682 0.0845 ( 1566 PWs) bands (ev): -17.8376 -17.8376 -9.6144 -9.6144 -5.3304 -5.3295 -4.5543 -4.5542 -4.2432 -4.2422 4.7453 4.7461 4.9212 4.9212 7.5789 7.5792 7.8013 7.8013 k = 0.4438 0.6631 0.0760 ( 1566 PWs) bands (ev): -17.8366 -17.8366 -9.6154 -9.6154 -5.3301 -5.3293 -4.5627 -4.5626 -4.2411 -4.2402 4.7673 4.7680 4.9327 4.9328 7.5685 7.5688 7.7753 7.7754 k = 0.4500 0.6581 0.0676 ( 1562 PWs) bands (ev): -17.8356 -17.8356 -9.6162 -9.6162 -5.3298 -5.3292 -4.5702 -4.5702 -4.2391 -4.2383 4.7875 4.7882 4.9431 4.9432 7.5548 7.5551 7.7558 7.7559 k = 0.4563 0.6530 0.0591 ( 1558 PWs) bands (ev): -17.8348 -17.8348 -9.6170 -9.6170 -5.3296 -5.3290 -4.5769 -4.5769 -4.2372 -4.2365 4.8058 4.8064 4.9524 4.9524 7.5387 7.5391 7.7419 7.7420 k = 0.4625 0.6480 0.0507 ( 1562 PWs) bands (ev): -17.8341 -17.8341 -9.6177 -9.6177 -5.3295 -5.3290 -4.5827 -4.5827 -4.2355 -4.2349 4.8219 4.8224 4.9604 4.9604 7.5217 7.5220 7.7325 7.7326 k = 0.4688 0.6429 0.0422 ( 1560 PWs) bands (ev): -17.8335 -17.8334 -9.6183 -9.6183 -5.3293 -5.3289 -4.5877 -4.5877 -4.2339 -4.2334 4.8358 4.8362 4.9672 4.9672 7.5052 7.5055 7.7263 7.7264 k = 0.4750 0.6379 0.0338 ( 1572 PWs) bands (ev): -17.8330 -17.8330 -9.6189 -9.6189 -5.3292 -5.3289 -4.5917 -4.5917 -4.2326 -4.2322 4.8473 4.8476 4.9728 4.9728 7.4904 7.4906 7.7223 7.7224 k = 0.4813 0.6328 0.0253 ( 1568 PWs) bands (ev): -17.8326 -17.8326 -9.6193 -9.6193 -5.3291 -5.3288 -4.5949 -4.5949 -4.2315 -4.2312 4.8564 4.8566 4.9771 4.9771 7.4782 7.4783 7.7198 7.7198 k = 0.4875 0.6277 0.0169 ( 1570 PWs) bands (ev): -17.8323 -17.8323 -9.6196 -9.6196 -5.3290 -5.3288 -4.5971 -4.5971 -4.2307 -4.2305 4.8629 4.8631 4.9803 4.9803 7.4690 7.4692 7.7182 7.7183 k = 0.4938 0.6227 0.0084 ( 1570 PWs) bands (ev): -17.8321 -17.8321 -9.6197 -9.6197 -5.3289 -5.3289 -4.5985 -4.5985 -4.2302 -4.2301 4.8669 4.8670 4.9821 4.9821 7.4634 7.4635 7.7175 7.7175 k = 0.5000 0.6176-0.0000 ( 1570 PWs) bands (ev): -17.8321 -17.8321 -9.6198 -9.6198 -5.3289 -5.3289 -4.5989 -4.5989 -4.2300 -4.2300 4.8683 4.8683 4.9828 4.9828 7.4616 7.4616 7.7172 7.7172 k = 0.5000 0.6176-0.0000 ( 1570 PWs) bands (ev): -17.8321 -17.8321 -9.6198 -9.6198 -5.3289 -5.3289 -4.5989 -4.5989 -4.2300 -4.2300 4.8683 4.8683 4.9828 4.9828 7.4616 7.4616 7.7172 7.7172 k = 0.4923 0.6081-0.0000 ( 1570 PWs) bands (ev): -17.8322 -17.8322 -9.6198 -9.6198 -5.3295 -5.3292 -4.5980 -4.5977 -4.2296 -4.2296 4.8676 4.8676 4.9814 4.9815 7.4611 7.4612 7.7191 7.7191 k = 0.4846 0.5986-0.0000 ( 1570 PWs) bands (ev): -17.8326 -17.8326 -9.6198 -9.6198 -5.3309 -5.3304 -4.5948 -4.5943 -4.2283 -4.2283 4.8657 4.8658 4.9773 4.9774 7.4599 7.4599 7.7248 7.7249 k = 0.4769 0.5891-0.0000 ( 1568 PWs) bands (ev): -17.8332 -17.8332 -9.6199 -9.6199 -5.3331 -5.3325 -4.5896 -4.5888 -4.2263 -4.2263 4.8626 4.8626 4.9705 4.9708 7.4576 7.4577 7.7344 7.7345 k = 0.4692 0.5796-0.0000 ( 1568 PWs) bands (ev): -17.8341 -17.8341 -9.6200 -9.6200 -5.3361 -5.3353 -4.5823 -4.5813 -4.2235 -4.2235 4.8582 4.8582 4.9611 4.9614 7.4544 7.4545 7.7477 7.7479 k = 0.4615 0.5701-0.0000 ( 1568 PWs) bands (ev): -17.8352 -17.8352 -9.6201 -9.6201 -5.3398 -5.3388 -4.5730 -4.5718 -4.2199 -4.2199 4.8525 4.8525 4.9491 4.9496 7.4502 7.4502 7.7649 7.7651 k = 0.4538 0.5606-0.0000 ( 1560 PWs) bands (ev): -17.8365 -17.8365 -9.6202 -9.6202 -5.3441 -5.3429 -4.5618 -4.5604 -4.2154 -4.2154 4.8457 4.8457 4.9347 4.9352 7.4449 7.4449 7.7858 7.7860 k = 0.4462 0.5511-0.0000 ( 1558 PWs) bands (ev): -17.8381 -17.8381 -9.6204 -9.6203 -5.3489 -5.3474 -4.5488 -4.5472 -4.2102 -4.2102 4.8376 4.8376 4.9178 4.9185 7.4384 7.4384 7.8104 7.8107 k = 0.4385 0.5416-0.0000 ( 1562 PWs) bands (ev): -17.8400 -17.8400 -9.6206 -9.6205 -5.3540 -5.3524 -4.5343 -4.5325 -4.2042 -4.2042 4.8283 4.8284 4.8988 4.8995 7.4307 7.4307 7.8386 7.8388 k = 0.4308 0.5321-0.0000 ( 1558 PWs) bands (ev): -17.8420 -17.8420 -9.6208 -9.6207 -5.3593 -5.3576 -4.5182 -4.5163 -4.1975 -4.1975 4.8180 4.8180 4.8776 4.8783 7.4218 7.4218 7.8701 7.8704 k = 0.4231 0.5226-0.0000 ( 1558 PWs) bands (ev): -17.8443 -17.8443 -9.6210 -9.6209 -5.3648 -5.3629 -4.5007 -4.4986 -4.1900 -4.1900 4.8064 4.8065 4.8544 4.8552 7.4117 7.4117 7.9048 7.9051 k = 0.4154 0.5131-0.0000 ( 1556 PWs) bands (ev): -17.8468 -17.8468 -9.6212 -9.6212 -5.3703 -5.3683 -4.4820 -4.4798 -4.1818 -4.1818 4.7936 4.7938 4.8294 4.8302 7.4004 7.4004 7.9424 7.9428 k = 0.4077 0.5036-0.0000 ( 1566 PWs) bands (ev): -17.8496 -17.8496 -9.6215 -9.6215 -5.3757 -5.3737 -4.4622 -4.4598 -4.1729 -4.1728 4.7795 4.7798 4.8029 4.8037 7.3878 7.3879 7.9828 7.9832 k = 0.4000 0.4941-0.0000 ( 1566 PWs) bands (ev): -17.8526 -17.8526 -9.6218 -9.6218 -5.3809 -5.3788 -4.4413 -4.4388 -4.1632 -4.1632 4.7630 4.7638 4.7763 4.7767 7.3740 7.3741 8.0256 8.0260 k = 0.3923 0.4846-0.0000 ( 1566 PWs) bands (ev): -17.8557 -17.8557 -9.6221 -9.6220 -5.3859 -5.3837 -4.4195 -4.4169 -4.1529 -4.1529 4.7396 4.7410 4.7540 4.7542 7.3591 7.3592 8.0707 8.0710 k = 0.3846 0.4751-0.0000 ( 1562 PWs) bands (ev): -17.8591 -17.8591 -9.6224 -9.6223 -5.3905 -5.3883 -4.3968 -4.3942 -4.1420 -4.1419 4.7098 4.7112 4.7361 4.7363 7.3429 7.3430 8.1176 8.1180 k = 0.3769 0.4656-0.0000 ( 1558 PWs) bands (ev): -17.8627 -17.8627 -9.6227 -9.6226 -5.3948 -5.3924 -4.3735 -4.3708 -4.1304 -4.1303 4.6777 4.6792 4.7184 4.7186 7.3255 7.3256 8.1661 8.1665 k = 0.3692 0.4561-0.0000 ( 1558 PWs) bands (ev): -17.8664 -17.8664 -9.6230 -9.6229 -5.3985 -5.3961 -4.3495 -4.3467 -4.1181 -4.1181 4.6443 4.6457 4.7003 4.7004 7.3069 7.3071 8.2159 8.2163 k = 0.3615 0.4466-0.0000 ( 1556 PWs) bands (ev): -17.8704 -17.8704 -9.6233 -9.6232 -5.4017 -5.3993 -4.3249 -4.3220 -4.1053 -4.1053 4.6098 4.6113 4.6814 4.6815 7.2872 7.2873 8.2668 8.2672 k = 0.3538 0.4371-0.0000 ( 1556 PWs) bands (ev): -17.8745 -17.8745 -9.6236 -9.6235 -5.4044 -5.4020 -4.2998 -4.2969 -4.0920 -4.0919 4.5746 4.5761 4.6620 4.6621 7.2662 7.2664 8.3183 8.3187 k = 0.3462 0.4276-0.0000 ( 1554 PWs) bands (ev): -17.8788 -17.8788 -9.6239 -9.6238 -5.4065 -5.4040 -4.2744 -4.2714 -4.0781 -4.0780 4.5386 4.5402 4.6420 4.6420 7.2440 7.2443 8.3703 8.3707 k = 0.3385 0.4181-0.0000 ( 1550 PWs) bands (ev): -17.8832 -17.8832 -9.6241 -9.6240 -5.4079 -5.4054 -4.2485 -4.2456 -4.0637 -4.0636 4.5022 4.5037 4.6214 4.6214 7.2207 7.2209 8.4224 8.4228 k = 0.3308 0.4086-0.0000 ( 1550 PWs) bands (ev): -17.8878 -17.8878 -9.6244 -9.6243 -5.4087 -5.4062 -4.2224 -4.2194 -4.0488 -4.0488 4.4653 4.4669 4.6003 4.6003 7.1962 7.1965 8.4745 8.4749 k = 0.3231 0.3991-0.0000 ( 1542 PWs) bands (ev): -17.8925 -17.8925 -9.6246 -9.6245 -5.4088 -5.4063 -4.1961 -4.1931 -4.0335 -4.0335 4.4281 4.4298 4.5787 4.5788 7.1705 7.1708 8.5263 8.5267 k = 0.3154 0.3896-0.0000 ( 1538 PWs) bands (ev): -17.8973 -17.8973 -9.6248 -9.6247 -5.4082 -5.4057 -4.1696 -4.1665 -4.0178 -4.0177 4.3908 4.3925 4.5568 4.5568 7.1437 7.1440 8.5777 8.5780 k = 0.3077 0.3801-0.0000 ( 1542 PWs) bands (ev): -17.9023 -17.9023 -9.6250 -9.6249 -5.4070 -5.4045 -4.1430 -4.1399 -4.0017 -4.0017 4.3534 4.3551 4.5345 4.5345 7.1157 7.1161 8.6284 8.6287 k = 0.3000 0.3706-0.0000 ( 1538 PWs) bands (ev): -17.9073 -17.9073 -9.6252 -9.6251 -5.4051 -5.4026 -4.1163 -4.1132 -3.9853 -3.9852 4.3161 4.3178 4.5120 4.5120 7.0866 7.0870 8.6785 8.6788 k = 0.2923 0.3611-0.0000 ( 1538 PWs) bands (ev): -17.9125 -17.9125 -9.6253 -9.6253 -5.4025 -5.4001 -4.0895 -4.0864 -3.9686 -3.9685 4.2789 4.2806 4.4892 4.4892 7.0564 7.0568 8.7278 8.7280 k = 0.2846 0.3516-0.0000 ( 1546 PWs) bands (ev): -17.9177 -17.9177 -9.6255 -9.6254 -5.3993 -5.3969 -4.0628 -4.0597 -3.9516 -3.9515 4.2420 4.2437 4.4662 4.4663 7.0251 7.0255 8.7763 8.7766 k = 0.2769 0.3421-0.0000 ( 1550 PWs) bands (ev): -17.9231 -17.9230 -9.6256 -9.6255 -5.3955 -5.3931 -4.0362 -4.0331 -3.9344 -3.9343 4.2053 4.2070 4.4432 4.4432 6.9928 6.9932 8.8241 8.8244 k = 0.2692 0.3326-0.0000 ( 1554 PWs) bands (ev): -17.9284 -17.9284 -9.6257 -9.6256 -5.3910 -5.3886 -4.0097 -4.0066 -3.9170 -3.9169 4.1690 4.1708 4.4201 4.4201 6.9595 6.9599 8.8713 8.8715 k = 0.2615 0.3231-0.0000 ( 1550 PWs) bands (ev): -17.9338 -17.9338 -9.6257 -9.6256 -5.3860 -5.3836 -3.9833 -3.9802 -3.8994 -3.8993 4.1333 4.1350 4.3970 4.3970 6.9252 6.9257 8.9178 8.9180 k = 0.2538 0.3136-0.0000 ( 1546 PWs) bands (ev): -17.9393 -17.9393 -9.6257 -9.6256 -5.3804 -5.3780 -3.9571 -3.9540 -3.8818 -3.8816 4.0981 4.0998 4.3740 4.3740 6.8901 6.8905 8.9638 8.9640 k = 0.2462 0.3041-0.0000 ( 1552 PWs) bands (ev): -17.9448 -17.9447 -9.6257 -9.6256 -5.3742 -5.3719 -3.9312 -3.9281 -3.8641 -3.8639 4.0636 4.0653 4.3510 4.3511 6.8540 6.8545 9.0094 9.0095 k = 0.2385 0.2946-0.0000 ( 1552 PWs) bands (ev): -17.9502 -17.9502 -9.6256 -9.6255 -5.3676 -5.3653 -3.9055 -3.9024 -3.8463 -3.8461 4.0297 4.0314 4.3283 4.3283 6.8172 6.8177 9.0548 9.0549 k = 0.2308 0.2851-0.0000 ( 1548 PWs) bands (ev): -17.9557 -17.9557 -9.6254 -9.6254 -5.3605 -5.3582 -3.8801 -3.8770 -3.8286 -3.8283 3.9966 3.9983 4.3057 4.3058 6.7798 6.7803 9.1000 9.1001 k = 0.2231 0.2756-0.0000 ( 1548 PWs) bands (ev): -17.9611 -17.9611 -9.6253 -9.6252 -5.3530 -5.3508 -3.8551 -3.8520 -3.8109 -3.8106 3.9643 3.9660 4.2835 4.2835 6.7417 6.7422 9.1452 9.1452 k = 0.2154 0.2661-0.0000 ( 1544 PWs) bands (ev): -17.9666 -17.9666 -9.6251 -9.6250 -5.3451 -5.3429 -3.8305 -3.8274 -3.7932 -3.7929 3.9329 3.9345 4.2615 4.2615 6.7032 6.7037 9.1905 9.1906 k = 0.2077 0.2566-0.0000 ( 1544 PWs) bands (ev): -17.9719 -17.9719 -9.6248 -9.6248 -5.3369 -5.3347 -3.8063 -3.8032 -3.7757 -3.7753 3.9023 3.9040 4.2399 4.2399 6.6642 6.6647 9.2360 9.2361 k = 0.2000 0.2471-0.0000 ( 1544 PWs) bands (ev): -17.9772 -17.9772 -9.6245 -9.6245 -5.3284 -5.3263 -3.7827 -3.7796 -3.7583 -3.7579 3.8727 3.8743 4.2187 4.2187 6.6249 6.6254 9.2819 9.2819 k = 0.1923 0.2376-0.0000 ( 1542 PWs) bands (ev): -17.9825 -17.9825 -9.6242 -9.6242 -5.3196 -5.3176 -3.7597 -3.7565 -3.7410 -3.7405 3.8441 3.8457 4.1979 4.1979 6.5855 6.5860 9.3281 9.3281 k = 0.1846 0.2280-0.0000 ( 1542 PWs) bands (ev): -17.9876 -17.9876 -9.6239 -9.6238 -5.3107 -5.3087 -3.7375 -3.7344 -3.7236 -3.7231 3.8165 3.8180 4.1776 4.1777 6.5460 6.5465 9.3748 9.3748 k = 0.1769 0.2185-0.0000 ( 1540 PWs) bands (ev): -17.9927 -17.9927 -9.6235 -9.6235 -5.3016 -5.2997 -3.7165 -3.7137 -3.7057 -3.7053 3.7900 3.7915 4.1579 4.1579 6.5066 6.5071 9.4219 9.4220 k = 0.1692 0.2090-0.0000 ( 1540 PWs) bands (ev): -17.9976 -17.9976 -9.6231 -9.6231 -5.2925 -5.2906 -3.6973 -3.6953 -3.6868 -3.6864 3.7645 3.7659 4.1387 4.1387 6.4674 6.4679 9.4696 9.4696 k = 0.1615 0.1995-0.0000 ( 1536 PWs) bands (ev): -18.0025 -18.0025 -9.6227 -9.6226 -5.2833 -5.2815 -3.6799 -3.6786 -3.6674 -3.6663 3.7401 3.7415 4.1201 4.1201 6.4286 6.4291 9.5177 9.5178 k = 0.1538 0.1900-0.0000 ( 1534 PWs) bands (ev): -18.0072 -18.0072 -9.6222 -9.6222 -5.2741 -5.2724 -3.6638 -3.6629 -3.6478 -3.6464 3.7168 3.7182 4.1022 4.1022 6.3902 6.3907 9.5664 9.5665 k = 0.1462 0.1805-0.0000 ( 1534 PWs) bands (ev): -18.0117 -18.0117 -9.6218 -9.6217 -5.2650 -5.2633 -3.6486 -3.6480 -3.6286 -3.6270 3.6946 3.6960 4.0849 4.0849 6.3526 6.3530 9.6154 9.6155 k = 0.1385 0.1710-0.0000 ( 1534 PWs) bands (ev): -18.0161 -18.0161 -9.6213 -9.6213 -5.2560 -5.2544 -3.6340 -3.6335 -3.6099 -3.6083 3.6736 3.6749 4.0683 4.0684 6.3156 6.3161 9.6648 9.6648 k = 0.1308 0.1615-0.0000 ( 1534 PWs) bands (ev): -18.0203 -18.0203 -9.6209 -9.6208 -5.2471 -5.2456 -3.6201 -3.6197 -3.5919 -3.5903 3.6538 3.6550 4.0525 4.0525 6.2797 6.2801 9.7143 9.7144 k = 0.1231 0.1520-0.0000 ( 1530 PWs) bands (ev): -18.0244 -18.0244 -9.6204 -9.6203 -5.2385 -5.2371 -3.6069 -3.6065 -3.5746 -3.5730 3.6351 3.6363 4.0374 4.0374 6.2448 6.2452 9.7638 9.7639 k = 0.1154 0.1425-0.0000 ( 1530 PWs) bands (ev): -18.0282 -18.0282 -9.6199 -9.6199 -5.2301 -5.2288 -3.5942 -3.5940 -3.5582 -3.5566 3.6176 3.6187 4.0231 4.0231 6.2112 6.2116 9.8132 9.8133 k = 0.1077 0.1330-0.0000 ( 1530 PWs) bands (ev): -18.0319 -18.0319 -9.6194 -9.6194 -5.2221 -5.2208 -3.5823 -3.5820 -3.5426 -3.5411 3.6012 3.6022 4.0096 4.0096 6.1789 6.1793 9.8621 9.8622 k = 0.1000 0.1235-0.0000 ( 1534 PWs) bands (ev): -18.0354 -18.0353 -9.6190 -9.6190 -5.2144 -5.2132 -3.5710 -3.5708 -3.5279 -3.5265 3.5860 3.5870 3.9969 3.9970 6.1481 6.1485 9.9103 9.9105 k = 0.0923 0.1140-0.0000 ( 1530 PWs) bands (ev): -18.0386 -18.0386 -9.6186 -9.6185 -5.2070 -5.2059 -3.5605 -3.5603 -3.5141 -3.5128 3.5719 3.5729 3.9851 3.9852 6.1191 6.1194 9.9577 9.9578 k = 0.0846 0.1045-0.0000 ( 1534 PWs) bands (ev): -18.0416 -18.0416 -9.6182 -9.6181 -5.2001 -5.1991 -3.5507 -3.5505 -3.5014 -3.5001 3.5590 3.5599 3.9742 3.9742 6.0918 6.0921 10.0035 10.0036 k = 0.0769 0.0950-0.0000 ( 1534 PWs) bands (ev): -18.0444 -18.0444 -9.6178 -9.6177 -5.1937 -5.1927 -3.5416 -3.5415 -3.4896 -3.4884 3.5473 3.5481 3.9642 3.9642 6.0664 6.0667 10.0477 10.0478 k = 0.0692 0.0855-0.0000 ( 1534 PWs) bands (ev): -18.0469 -18.0469 -9.6174 -9.6173 -5.1877 -5.1869 -3.5334 -3.5333 -3.4788 -3.4777 3.5367 3.5375 3.9550 3.9551 6.0430 6.0433 10.0897 10.0899 k = 0.0615 0.0760-0.0000 ( 1534 PWs) bands (ev): -18.0492 -18.0492 -9.6170 -9.6170 -5.1823 -5.1816 -3.5260 -3.5259 -3.4691 -3.4681 3.5273 3.5279 3.9468 3.9468 6.0218 6.0221 10.1292 10.1293 k = 0.0538 0.0665-0.0000 ( 1530 PWs) bands (ev): -18.0512 -18.0512 -9.6167 -9.6167 -5.1775 -5.1768 -3.5193 -3.5193 -3.4604 -3.4596 3.5190 3.5196 3.9396 3.9396 6.0029 6.0031 10.1656 10.1657 k = 0.0462 0.0570-0.0000 ( 1525 PWs) bands (ev): -18.0529 -18.0529 -9.6164 -9.6164 -5.1732 -5.1726 -3.5136 -3.5135 -3.4529 -3.4522 3.5118 3.5123 3.9333 3.9333 5.9863 5.9864 10.1984 10.1985 k = 0.0385 0.0475-0.0000 ( 1529 PWs) bands (ev): -18.0544 -18.0544 -9.6162 -9.6162 -5.1696 -5.1691 -3.5086 -3.5086 -3.4465 -3.4459 3.5058 3.5062 3.9279 3.9279 5.9721 5.9722 10.2272 10.2272 k = 0.0308 0.0380-0.0000 ( 1529 PWs) bands (ev): -18.0557 -18.0557 -9.6160 -9.6160 -5.1665 -5.1661 -3.5046 -3.5046 -3.4412 -3.4407 3.5008 3.5012 3.9235 3.9235 5.9603 5.9605 10.2515 10.2515 k = 0.0231 0.0285-0.0000 ( 1525 PWs) bands (ev): -18.0566 -18.0566 -9.6158 -9.6158 -5.1641 -5.1639 -3.5015 -3.5014 -3.4370 -3.4367 3.4970 3.4973 3.9201 3.9201 5.9512 5.9513 10.2708 10.2709 k = 0.0154 0.0190-0.0000 ( 1525 PWs) bands (ev): -18.0573 -18.0573 -9.6157 -9.6157 -5.1624 -5.1622 -3.4992 -3.4992 -3.4340 -3.4338 3.4943 3.4945 3.9176 3.9176 5.9446 5.9447 10.2850 10.2850 k = 0.0077 0.0095-0.0000 ( 1525 PWs) bands (ev): -18.0577 -18.0577 -9.6156 -9.6156 -5.1614 -5.1613 -3.4979 -3.4979 -3.4322 -3.4321 3.4927 3.4928 3.9161 3.9161 5.9406 5.9407 10.2936 10.2936 k = 0.0000 0.0000 0.0000 ( 1529 PWs) bands (ev): -18.0579 -18.0579 -9.6156 -9.6156 -5.1610 -5.1610 -3.4974 -3.4974 -3.4316 -3.4316 3.4922 3.4922 3.9156 3.9156 5.9393 5.9393 10.2964 10.2964 k = 0.0000 0.0000 0.0000 ( 1529 PWs) bands (ev): -18.0579 -18.0579 -9.6156 -9.6156 -5.1610 -5.1610 -3.4974 -3.4974 -3.4316 -3.4316 3.4922 3.4922 3.9156 3.9156 5.9393 5.9393 10.2964 10.2964 k = 0.0068-0.0055 0.0084 ( 1529 PWs) bands (ev): -18.0577 -18.0577 -9.6168 -9.6168 -5.1591 -5.1591 -3.4976 -3.4976 -3.4320 -3.4320 3.4916 3.4916 3.9149 3.9149 5.9397 5.9397 10.2929 10.2929 k = 0.0136-0.0110 0.0167 ( 1525 PWs) bands (ev): -18.0571 -18.0571 -9.6202 -9.6202 -5.1534 -5.1534 -3.4980 -3.4980 -3.4331 -3.4331 3.4898 3.4898 3.9126 3.9126 5.9410 5.9410 10.2822 10.2822 k = 0.0205-0.0166 0.0251 ( 1529 PWs) bands (ev): -18.0562 -18.0562 -9.6260 -9.6260 -5.1439 -5.1439 -3.4989 -3.4989 -3.4350 -3.4350 3.4869 3.4869 3.9089 3.9089 5.9430 5.9430 10.2645 10.2645 k = 0.0273-0.0221 0.0334 ( 1533 PWs) bands (ev): -18.0549 -18.0549 -9.6339 -9.6339 -5.1308 -5.1308 -3.5000 -3.5000 -3.4378 -3.4378 3.4829 3.4829 3.9038 3.9038 5.9457 5.9457 10.2402 10.2402 k = 0.0341-0.0276 0.0418 ( 1529 PWs) bands (ev): -18.0533 -18.0533 -9.6440 -9.6440 -5.1141 -5.1141 -3.5015 -3.5015 -3.4413 -3.4413 3.4779 3.4779 3.8973 3.8973 5.9492 5.9492 10.2097 10.2097 k = 0.0409-0.0331 0.0501 ( 1531 PWs) bands (ev): -18.0513 -18.0513 -9.6560 -9.6560 -5.0940 -5.0940 -3.5033 -3.5033 -3.4456 -3.4456 3.4719 3.4719 3.8895 3.8895 5.9533 5.9533 10.1734 10.1734 k = 0.0477-0.0387 0.0585 ( 1531 PWs) bands (ev): -18.0489 -18.0489 -9.6700 -9.6700 -5.0707 -5.0707 -3.5055 -3.5055 -3.4506 -3.4506 3.4651 3.4651 3.8806 3.8806 5.9580 5.9580 10.1320 10.1320 k = 0.0546-0.0442 0.0668 ( 1533 PWs) bands (ev): -18.0462 -18.0462 -9.6857 -9.6857 -5.0443 -5.0443 -3.5080 -3.5080 -3.4565 -3.4565 3.4576 3.4576 3.8707 3.8707 5.9632 5.9632 10.0861 10.0861 k = 0.0614-0.0497 0.0752 ( 1529 PWs) bands (ev): -18.0432 -18.0432 -9.7030 -9.7030 -5.0151 -5.0151 -3.5109 -3.5109 -3.4632 -3.4632 3.4496 3.4496 3.8598 3.8598 5.9689 5.9689 10.0363 10.0363 k = 0.0682-0.0552 0.0835 ( 1523 PWs) bands (ev): -18.0398 -18.0398 -9.7216 -9.7216 -4.9834 -4.9834 -3.5142 -3.5142 -3.4707 -3.4707 3.4411 3.4411 3.8482 3.8482 5.9748 5.9748 9.9835 9.9835 k = 0.0750-0.0607 0.0919 ( 1523 PWs) bands (ev): -18.0362 -18.0362 -9.7416 -9.7416 -4.9493 -4.9493 -3.5180 -3.5180 -3.4790 -3.4790 3.4323 3.4323 3.8359 3.8359 5.9810 5.9810 9.9284 9.9284 k = 0.0819-0.0663 0.1002 ( 1523 PWs) bands (ev): -18.0322 -18.0322 -9.7626 -9.7626 -4.9131 -4.9131 -3.5222 -3.5222 -3.4881 -3.4881 3.4235 3.4235 3.8232 3.8232 5.9872 5.9872 9.8717 9.8717 k = 0.0887-0.0718 0.1086 ( 1523 PWs) bands (ev): -18.0280 -18.0280 -9.7845 -9.7845 -4.8752 -4.8752 -3.5269 -3.5269 -3.4980 -3.4980 3.4147 3.4147 3.8102 3.8102 5.9934 5.9934 9.8143 9.8143 k = 0.0955-0.0773 0.1169 ( 1527 PWs) bands (ev): -18.0236 -18.0236 -9.8071 -9.8071 -4.8359 -4.8359 -3.5321 -3.5321 -3.5087 -3.5087 3.4062 3.4062 3.7971 3.7971 5.9994 5.9994 9.7569 9.7569 k = 0.1023-0.0828 0.1253 ( 1529 PWs) bands (ev): -18.0189 -18.0189 -9.8302 -9.8302 -4.7953 -4.7953 -3.5379 -3.5379 -3.5200 -3.5200 3.3981 3.3981 3.7840 3.7840 6.0050 6.0050 9.7003 9.7003 k = 0.1091-0.0884 0.1336 ( 1531 PWs) bands (ev): -18.0140 -18.0140 -9.8537 -9.8537 -4.7538 -4.7538 -3.5446 -3.5446 -3.5318 -3.5318 3.3905 3.3905 3.7711 3.7711 6.0102 6.0102 9.6453 9.6453 k = 0.1160-0.0939 0.1420 ( 1527 PWs) bands (ev): -18.0088 -18.0088 -9.8773 -9.8773 -4.7117 -4.7117 -3.5530 -3.5530 -3.5432 -3.5432 3.3837 3.3837 3.7586 3.7586 6.0149 6.0149 9.5925 9.5925 k = 0.1228-0.0994 0.1503 ( 1527 PWs) bands (ev): -18.0035 -18.0035 -9.9009 -9.9009 -4.6694 -4.6694 -3.5644 -3.5644 -3.5530 -3.5530 3.3778 3.3778 3.7466 3.7466 6.0188 6.0188 9.5427 9.5427 k = 0.1296-0.1049 0.1587 ( 1527 PWs) bands (ev): -17.9980 -17.9980 -9.9244 -9.9244 -4.6271 -4.6271 -3.5784 -3.5784 -3.5616 -3.5616 3.3730 3.3730 3.7354 3.7354 6.0220 6.0220 9.4965 9.4965 k = 0.1364-0.1104 0.1670 ( 1527 PWs) bands (ev): -17.9924 -17.9924 -9.9475 -9.9475 -4.5851 -4.5851 -3.5939 -3.5939 -3.5701 -3.5701 3.3694 3.3694 3.7250 3.7250 6.0243 6.0243 9.4544 9.4544 k = 0.1432-0.1160 0.1754 ( 1527 PWs) bands (ev): -17.9866 -17.9866 -9.9701 -9.9701 -4.5437 -4.5437 -3.6104 -3.6104 -3.5789 -3.5789 3.3671 3.3671 3.7156 3.7156 6.0257 6.0257 9.4170 9.4170 k = 0.1501-0.1215 0.1837 ( 1531 PWs) bands (ev): -17.9808 -17.9808 -9.9921 -9.9921 -4.5033 -4.5033 -3.6278 -3.6278 -3.5882 -3.5882 3.3664 3.3664 3.7074 3.7074 6.0262 6.0262 9.3848 9.3848 k = 0.1569-0.1270 0.1921 ( 1531 PWs) bands (ev): -17.9749 -17.9749 -10.0134 -10.0134 -4.4641 -4.4641 -3.6461 -3.6461 -3.5979 -3.5979 3.3672 3.3672 3.7005 3.7005 6.0259 6.0259 9.3581 9.3581 k = 0.1637-0.1325 0.2004 ( 1531 PWs) bands (ev): -17.9689 -17.9689 -10.0338 -10.0338 -4.4263 -4.4263 -3.6652 -3.6652 -3.6082 -3.6082 3.3698 3.3698 3.6950 3.6950 6.0248 6.0248 9.3372 9.3372 k = 0.1705-0.1380 0.2088 ( 1531 PWs) bands (ev): -17.9629 -17.9629 -10.0531 -10.0531 -4.3904 -4.3904 -3.6851 -3.6851 -3.6190 -3.6190 3.3742 3.3742 3.6910 3.6910 6.0230 6.0230 9.3222 9.3222 k = 0.1773-0.1436 0.2171 ( 1531 PWs) bands (ev): -17.9568 -17.9568 -10.0714 -10.0714 -4.3566 -4.3566 -3.7057 -3.7057 -3.6304 -3.6304 3.3805 3.3805 3.6887 3.6887 6.0207 6.0207 9.3133 9.3133 k = 0.1842-0.1491 0.2255 ( 1535 PWs) bands (ev): -17.9508 -17.9508 -10.0885 -10.0885 -4.3251 -4.3251 -3.7270 -3.7270 -3.6423 -3.6423 3.3887 3.3887 3.6881 3.6881 6.0182 6.0182 9.3105 9.3105 k = 0.1910-0.1546 0.2338 ( 1535 PWs) bands (ev): -17.9448 -17.9448 -10.1042 -10.1042 -4.2961 -4.2961 -3.7490 -3.7490 -3.6547 -3.6547 3.3991 3.3991 3.6893 3.6893 6.0157 6.0157 9.3135 9.3135 k = 0.1978-0.1601 0.2422 ( 1535 PWs) bands (ev): -17.9388 -17.9388 -10.1185 -10.1185 -4.2699 -4.2699 -3.7716 -3.7716 -3.6676 -3.6676 3.4116 3.4116 3.6925 3.6925 6.0135 6.0135 9.3220 9.3220 k = 0.2046-0.1657 0.2505 ( 1535 PWs) bands (ev): -17.9329 -17.9329 -10.1314 -10.1314 -4.2467 -4.2467 -3.7948 -3.7948 -3.6811 -3.6811 3.4262 3.4262 3.6976 3.6976 6.0120 6.0120 9.3356 9.3356 k = 0.2115-0.1712 0.2589 ( 1539 PWs) bands (ev): -17.9271 -17.9271 -10.1428 -10.1428 -4.2268 -4.2268 -3.8185 -3.8185 -3.6951 -3.6951 3.4430 3.4430 3.7046 3.7046 6.0113 6.0113 9.3532 9.3532 k = 0.2183-0.1767 0.2672 ( 1543 PWs) bands (ev): -17.9214 -17.9214 -10.1525 -10.1525 -4.2102 -4.2102 -3.8428 -3.8428 -3.7095 -3.7095 3.4620 3.4620 3.7137 3.7137 6.0120 6.0120 9.3735 9.3735 k = 0.2251-0.1822 0.2756 ( 1547 PWs) bands (ev): -17.9158 -17.9158 -10.1606 -10.1606 -4.1970 -4.1970 -3.8675 -3.8675 -3.7244 -3.7244 3.4832 3.4832 3.7249 3.7249 6.0143 6.0143 9.3945 9.3945 k = 0.2319-0.1877 0.2839 ( 1547 PWs) bands (ev): -17.9103 -17.9103 -10.1671 -10.1671 -4.1876 -4.1876 -3.8926 -3.8926 -3.7397 -3.7397 3.5067 3.5067 3.7382 3.7382 6.0185 6.0185 9.4126 9.4126 k = 0.2387-0.1933 0.2923 ( 1551 PWs) bands (ev): -17.9050 -17.9050 -10.1718 -10.1718 -4.1818 -4.1818 -3.9180 -3.9180 -3.7554 -3.7554 3.5323 3.5323 3.7535 3.7535 6.0251 6.0251 9.4228 9.4228 k = 0.2456-0.1988 0.3006 ( 1551 PWs) bands (ev): -17.8999 -17.8999 -10.1747 -10.1747 -4.1798 -4.1798 -3.9437 -3.9437 -3.7714 -3.7714 3.5601 3.5601 3.7710 3.7710 6.0341 6.0341 9.4184 9.4184 k = 0.2524-0.2043 0.3090 ( 1551 PWs) bands (ev): -17.8949 -17.8949 -10.1759 -10.1759 -4.1817 -4.1817 -3.9697 -3.9697 -3.7878 -3.7878 3.5901 3.5901 3.7905 3.7905 6.0459 6.0459 9.3941 9.3941 k = 0.2592-0.2098 0.3174 ( 1551 PWs) bands (ev): -17.8901 -17.8901 -10.1753 -10.1753 -4.1874 -4.1874 -3.9958 -3.9958 -3.8045 -3.8045 3.6221 3.6221 3.8120 3.8120 6.0608 6.0608 9.3494 9.3494 k = 0.2660-0.2154 0.3257 ( 1551 PWs) bands (ev): -17.8855 -17.8855 -10.1729 -10.1729 -4.1970 -4.1970 -4.0220 -4.0220 -3.8214 -3.8214 3.6562 3.6562 3.8354 3.8354 6.0787 6.0787 9.2887 9.2887 k = 0.2728-0.2209 0.3341 ( 1551 PWs) bands (ev): -17.8811 -17.8811 -10.1688 -10.1688 -4.2103 -4.2103 -4.0483 -4.0483 -3.8385 -3.8385 3.6923 3.6923 3.8608 3.8608 6.1000 6.1000 9.2180 9.2180 k = 0.2797-0.2264 0.3424 ( 1551 PWs) bands (ev): -17.8769 -17.8769 -10.1629 -10.1629 -4.2273 -4.2273 -4.0746 -4.0746 -3.8558 -3.8558 3.7302 3.7302 3.8881 3.8881 6.1246 6.1246 9.1416 9.1416 k = 0.2865-0.2319 0.3508 ( 1553 PWs) bands (ev): -17.8729 -17.8729 -10.1552 -10.1552 -4.2480 -4.2480 -4.1007 -4.1007 -3.8732 -3.8732 3.7700 3.7700 3.9171 3.9171 6.1526 6.1526 9.0627 9.0627 k = 0.2933-0.2374 0.3591 ( 1553 PWs) bands (ev): -17.8691 -17.8691 -10.1459 -10.1459 -4.2721 -4.2721 -4.1268 -4.1268 -3.8906 -3.8906 3.8115 3.8115 3.9479 3.9479 6.1840 6.1840 8.9830 8.9830 k = 0.3001-0.2430 0.3675 ( 1551 PWs) bands (ev): -17.8656 -17.8656 -10.1349 -10.1349 -4.2995 -4.2995 -4.1527 -4.1527 -3.9081 -3.9081 3.8546 3.8546 3.9802 3.9802 6.2187 6.2187 8.9038 8.9038 k = 0.3069-0.2485 0.3758 ( 1551 PWs) bands (ev): -17.8623 -17.8623 -10.1223 -10.1223 -4.3301 -4.3301 -4.1783 -4.1783 -3.9255 -3.9255 3.8992 3.8992 4.0141 4.0141 6.2567 6.2567 8.8258 8.8258 k = 0.3138-0.2540 0.3842 ( 1555 PWs) bands (ev): -17.8592 -17.8592 -10.1082 -10.1082 -4.3636 -4.3636 -4.2036 -4.2036 -3.9429 -3.9429 3.9451 3.9451 4.0493 4.0493 6.2978 6.2978 8.7494 8.7494 k = 0.3206-0.2595 0.3925 ( 1553 PWs) bands (ev): -17.8563 -17.8563 -10.0926 -10.0926 -4.3998 -4.3998 -4.2285 -4.2285 -3.9602 -3.9602 3.9923 3.9923 4.0858 4.0858 6.3418 6.3418 8.6751 8.6751 k = 0.3274-0.2651 0.4009 ( 1553 PWs) bands (ev): -17.8536 -17.8536 -10.0756 -10.0756 -4.4385 -4.4385 -4.2531 -4.2531 -3.9773 -3.9773 4.0406 4.0406 4.1233 4.1233 6.3887 6.3887 8.6029 8.6029 k = 0.3342-0.2706 0.4092 ( 1553 PWs) bands (ev): -17.8511 -17.8511 -10.0573 -10.0573 -4.4794 -4.4794 -4.2771 -4.2771 -3.9941 -3.9941 4.0898 4.0898 4.1619 4.1619 6.4381 6.4381 8.5331 8.5331 k = 0.3411-0.2761 0.4176 ( 1549 PWs) bands (ev): -17.8488 -17.8488 -10.0378 -10.0378 -4.5222 -4.5222 -4.3006 -4.3006 -4.0107 -4.0107 4.1398 4.1398 4.2013 4.2013 6.4898 6.4898 8.4659 8.4659 k = 0.3479-0.2816 0.4259 ( 1553 PWs) bands (ev): -17.8467 -17.8467 -10.0173 -10.0173 -4.5667 -4.5667 -4.3235 -4.3235 -4.0270 -4.0270 4.1903 4.1903 4.2413 4.2413 6.5435 6.5435 8.4012 8.4012 k = 0.3547-0.2871 0.4343 ( 1557 PWs) bands (ev): -17.8448 -17.8448 -9.9958 -9.9958 -4.6125 -4.6125 -4.3458 -4.3458 -4.0429 -4.0429 4.2412 4.2412 4.2819 4.2819 6.5988 6.5988 8.3393 8.3393 k = 0.3615-0.2927 0.4426 ( 1553 PWs) bands (ev): -17.8431 -17.8431 -9.9734 -9.9734 -4.6595 -4.6595 -4.3673 -4.3673 -4.0584 -4.0584 4.2923 4.2923 4.3228 4.3228 6.6556 6.6556 8.2800 8.2800 k = 0.3683-0.2982 0.4510 ( 1555 PWs) bands (ev): -17.8416 -17.8416 -9.9503 -9.9503 -4.7071 -4.7071 -4.3882 -4.3882 -4.0735 -4.0735 4.3430 4.3430 4.3640 4.3640 6.7134 6.7134 8.2236 8.2236 k = 0.3752-0.3037 0.4593 ( 1549 PWs) bands (ev): -17.8402 -17.8402 -9.9267 -9.9267 -4.7551 -4.7551 -4.4083 -4.4083 -4.0881 -4.0881 4.3929 4.3929 4.4059 4.4059 6.7719 6.7719 8.1699 8.1699 k = 0.3820-0.3092 0.4677 ( 1549 PWs) bands (ev): -17.8390 -17.8390 -9.9027 -9.9027 -4.8033 -4.8033 -4.4275 -4.4275 -4.1022 -4.1022 4.4395 4.4395 4.4502 4.4502 6.8306 6.8306 8.1191 8.1191 k = 0.3888-0.3147 0.4760 ( 1543 PWs) bands (ev): -17.8379 -17.8379 -9.8785 -9.8785 -4.8512 -4.8512 -4.4459 -4.4459 -4.1156 -4.1156 4.4815 4.4815 4.4979 4.4979 6.8891 6.8891 8.0712 8.0712 k = 0.3956-0.3203 0.4844 ( 1543 PWs) bands (ev): -17.8369 -17.8369 -9.8543 -9.8543 -4.8985 -4.8985 -4.4634 -4.4634 -4.1285 -4.1285 4.5213 4.5213 4.5461 4.5461 6.9471 6.9471 8.0262 8.0262 k = 0.4024-0.3258 0.4927 ( 1545 PWs) bands (ev): -17.8361 -17.8361 -9.8302 -9.8302 -4.9450 -4.9450 -4.4800 -4.4800 -4.1407 -4.1407 4.5596 4.5596 4.5934 4.5934 7.0041 7.0041 7.9842 7.9842 k = 0.4093-0.3313 0.5011 ( 1545 PWs) bands (ev): -17.8353 -17.8353 -9.8065 -9.8065 -4.9901 -4.9901 -4.4955 -4.4955 -4.1523 -4.1523 4.5966 4.5966 4.6395 4.6395 7.0596 7.0596 7.9452 7.9452 k = 0.4161-0.3368 0.5094 ( 1549 PWs) bands (ev): -17.8347 -17.8347 -9.7834 -9.7834 -5.0337 -5.0337 -4.5101 -4.5101 -4.1632 -4.1632 4.6321 4.6321 4.6838 4.6838 7.1132 7.1132 7.9092 7.9092 k = 0.4229-0.3424 0.5178 ( 1549 PWs) bands (ev): -17.8342 -17.8342 -9.7609 -9.7609 -5.0754 -5.0754 -4.5237 -4.5237 -4.1733 -4.1733 4.6659 4.6659 4.7262 4.7262 7.1644 7.1644 7.8763 7.8763 k = 0.4297-0.3479 0.5261 ( 1556 PWs) bands (ev): -17.8337 -17.8337 -9.7396 -9.7396 -5.1149 -5.1149 -4.5362 -4.5362 -4.1826 -4.1826 4.6977 4.6977 4.7662 4.7662 7.2127 7.2127 7.8465 7.8465 k = 0.4365-0.3534 0.5345 ( 1560 PWs) bands (ev): -17.8334 -17.8334 -9.7193 -9.7193 -5.1519 -5.1519 -4.5476 -4.5476 -4.1912 -4.1912 4.7274 4.7274 4.8036 4.8036 7.2578 7.2578 7.8198 7.8198 k = 0.4434-0.3589 0.5428 ( 1560 PWs) bands (ev): -17.8331 -17.8331 -9.7005 -9.7005 -5.1860 -5.1860 -4.5580 -4.5580 -4.1990 -4.1990 4.7547 4.7547 4.8382 4.8382 7.2992 7.2992 7.7964 7.7964 k = 0.4502-0.3644 0.5512 ( 1556 PWs) bands (ev): -17.8328 -17.8328 -9.6832 -9.6832 -5.2170 -5.2170 -4.5672 -4.5672 -4.2059 -4.2059 4.7795 4.7795 4.8696 4.8696 7.3364 7.3364 7.7762 7.7762 k = 0.4502-0.3644 0.5512 ( 1556 PWs) bands (ev): -17.8328 -17.8328 -9.6832 -9.6832 -5.2170 -5.2170 -4.5672 -4.5672 -4.2059 -4.2059 4.7795 4.7795 4.8696 4.8696 7.3364 7.3364 7.7762 7.7762 k = 0.4513-0.3537 0.5456 ( 1558 PWs) bands (ev): -17.8330 -17.8330 -9.6945 -9.6945 -5.1971 -5.1969 -4.5606 -4.5604 -4.2012 -4.2012 4.7629 4.7629 4.8481 4.8482 7.3123 7.3124 7.7901 7.7901 k = 0.4525-0.3430 0.5400 ( 1556 PWs) bands (ev): -17.8334 -17.8334 -9.7066 -9.7066 -5.1762 -5.1758 -4.5524 -4.5520 -4.1956 -4.1956 4.7445 4.7445 4.8234 4.8236 7.2873 7.2874 7.8070 7.8070 k = 0.4536-0.3323 0.5345 ( 1556 PWs) bands (ev): -17.8339 -17.8339 -9.7194 -9.7194 -5.1546 -5.1540 -4.5425 -4.5419 -4.1893 -4.1893 4.7243 4.7243 4.7956 4.7958 7.2616 7.2618 7.8267 7.8267 k = 0.4547-0.3216 0.5289 ( 1558 PWs) bands (ev): -17.8346 -17.8346 -9.7328 -9.7328 -5.1323 -5.1315 -4.5309 -4.5300 -4.1823 -4.1823 4.7024 4.7024 4.7646 4.7649 7.2358 7.2360 7.8492 7.8493 k = 0.4558-0.3109 0.5233 ( 1553 PWs) bands (ev): -17.8354 -17.8354 -9.7468 -9.7468 -5.1094 -5.1084 -4.5176 -4.5166 -4.1745 -4.1745 4.6788 4.6788 4.7304 4.7308 7.2102 7.2104 7.8746 7.8746 k = 0.4570-0.3002 0.5178 ( 1558 PWs) bands (ev): -17.8363 -17.8363 -9.7614 -9.7614 -5.0860 -5.0848 -4.5028 -4.5015 -4.1660 -4.1660 4.6536 4.6537 4.6931 4.6935 7.1851 7.1854 7.9026 7.9026 k = 0.4581-0.2895 0.5122 ( 1556 PWs) bands (ev): -17.8374 -17.8374 -9.7764 -9.7763 -5.0621 -5.0608 -4.4863 -4.4848 -4.1568 -4.1568 4.6267 4.6269 4.6531 4.6535 7.1610 7.1613 7.9332 7.9332 k = 0.4592-0.2788 0.5066 ( 1559 PWs) bands (ev): -17.8386 -17.8386 -9.7917 -9.7917 -5.0379 -5.0364 -4.4684 -4.4667 -4.1470 -4.1470 4.5974 4.5977 4.6112 4.6114 7.1379 7.1383 7.9664 7.9664 k = 0.4604-0.2681 0.5011 ( 1556 PWs) bands (ev): -17.8399 -17.8399 -9.8074 -9.8074 -5.0134 -5.0117 -4.4490 -4.4471 -4.1365 -4.1365 4.5594 4.5603 4.5736 4.5737 7.1163 7.1168 8.0021 8.0021 k = 0.4615-0.2574 0.4955 ( 1556 PWs) bands (ev): -17.8413 -17.8413 -9.8234 -9.8233 -4.9887 -4.9867 -4.4284 -4.4262 -4.1255 -4.1255 4.5120 4.5129 4.5419 4.5420 7.0963 7.0968 8.0402 8.0402 k = 0.4626-0.2467 0.4899 ( 1552 PWs) bands (ev): -17.8428 -17.8428 -9.8395 -9.8395 -4.9637 -4.9616 -4.4064 -4.4041 -4.1139 -4.1139 4.4608 4.4618 4.5103 4.5103 7.0780 7.0786 8.0805 8.0806 k = 0.4638-0.2360 0.4843 ( 1550 PWs) bands (ev): -17.8444 -17.8444 -9.8558 -9.8558 -4.9386 -4.9363 -4.3834 -4.3809 -4.1018 -4.1018 4.4071 4.4081 4.4779 4.4780 7.0617 7.0622 8.1230 8.1230 k = 0.4649-0.2253 0.4788 ( 1545 PWs) bands (ev): -17.8461 -17.8461 -9.8722 -9.8722 -4.9134 -4.9110 -4.3594 -4.3567 -4.0892 -4.0892 4.3513 4.3523 4.4448 4.4449 7.0472 7.0478 8.1674 8.1674 k = 0.4660-0.2146 0.4732 ( 1545 PWs) bands (ev): -17.8478 -17.8478 -9.8887 -9.8887 -4.8881 -4.8855 -4.3345 -4.3317 -4.0763 -4.0762 4.2935 4.2945 4.4111 4.4111 7.0348 7.0355 8.2136 8.2136 k = 0.4672-0.2039 0.4676 ( 1545 PWs) bands (ev): -17.8496 -17.8496 -9.9051 -9.9051 -4.8627 -4.8600 -4.3089 -4.3059 -4.0629 -4.0629 4.2340 4.2351 4.3767 4.3768 7.0244 7.0251 8.2614 8.2614 k = 0.4683-0.1932 0.4621 ( 1551 PWs) bands (ev): -17.8515 -17.8515 -9.9215 -9.9215 -4.8373 -4.8345 -4.2828 -4.2796 -4.0492 -4.0492 4.1733 4.1744 4.3420 4.3420 7.0160 7.0167 8.3105 8.3105 k = 0.4694-0.1825 0.4565 ( 1549 PWs) bands (ev): -17.8535 -17.8535 -9.9378 -9.9378 -4.8119 -4.8091 -4.2561 -4.2529 -4.0352 -4.0352 4.1115 4.1126 4.3068 4.3068 7.0096 7.0103 8.3607 8.3607 k = 0.4706-0.1718 0.4509 ( 1550 PWs) bands (ev): -17.8554 -17.8554 -9.9539 -9.9539 -4.7866 -4.7836 -4.2292 -4.2259 -4.0211 -4.0210 4.0489 4.0501 4.2715 4.2715 7.0051 7.0058 8.4116 8.4117 k = 0.4717-0.1611 0.4453 ( 1545 PWs) bands (ev): -17.8574 -17.8574 -9.9697 -9.9697 -4.7613 -4.7583 -4.2021 -4.1987 -4.0067 -4.0066 3.9858 3.9870 4.2360 4.2361 7.0024 7.0032 8.4631 8.4631 k = 0.4728-0.1504 0.4398 ( 1547 PWs) bands (ev): -17.8594 -17.8594 -9.9854 -9.9853 -4.7362 -4.7331 -4.1750 -4.1715 -3.9922 -3.9921 3.9226 3.9238 4.2006 4.2006 7.0015 7.0023 8.5147 8.5147 k = 0.4740-0.1397 0.4342 ( 1550 PWs) bands (ev): -17.8615 -17.8615 -10.0007 -10.0006 -4.7112 -4.7081 -4.1479 -4.1444 -3.9777 -3.9776 3.8595 3.8607 4.1654 4.1654 7.0022 7.0030 8.5660 8.5661 k = 0.4751-0.1290 0.4286 ( 1552 PWs) bands (ev): -17.8635 -17.8635 -10.0156 -10.0156 -4.6864 -4.6833 -4.1212 -4.1176 -3.9631 -3.9630 3.7968 3.7980 4.1304 4.1304 7.0045 7.0053 8.6168 8.6168 k = 0.4762-0.1183 0.4231 ( 1548 PWs) bands (ev): -17.8655 -17.8655 -10.0302 -10.0302 -4.6619 -4.6588 -4.0948 -4.0912 -3.9486 -3.9485 3.7348 3.7360 4.0959 4.0959 7.0082 7.0090 8.6665 8.6665 k = 0.4774-0.1076 0.4175 ( 1552 PWs) bands (ev): -17.8675 -17.8675 -10.0443 -10.0443 -4.6377 -4.6346 -4.0689 -4.0653 -3.9343 -3.9342 3.6736 3.6749 4.0619 4.0619 7.0132 7.0140 8.7147 8.7147 k = 0.4785-0.0969 0.4119 ( 1550 PWs) bands (ev): -17.8695 -17.8694 -10.0580 -10.0580 -4.6139 -4.6108 -4.0436 -4.0400 -3.9201 -3.9200 3.6138 3.6150 4.0286 4.0286 7.0194 7.0201 8.7611 8.7611 k = 0.4796-0.0862 0.4064 ( 1548 PWs) bands (ev): -17.8714 -17.8714 -10.0712 -10.0711 -4.5906 -4.5875 -4.0190 -4.0154 -3.9061 -3.9060 3.5553 3.5565 3.9961 3.9961 7.0266 7.0274 8.8052 8.8052 k = 0.4808-0.0755 0.4008 ( 1551 PWs) bands (ev): -17.8733 -17.8733 -10.0838 -10.0838 -4.5678 -4.5647 -3.9952 -3.9917 -3.8925 -3.8924 3.4986 3.4998 3.9645 3.9645 7.0347 7.0354 8.8466 8.8466 k = 0.4819-0.0648 0.3952 ( 1551 PWs) bands (ev): -17.8751 -17.8751 -10.0959 -10.0959 -4.5456 -4.5426 -3.9724 -3.9689 -3.8793 -3.8791 3.4438 3.4449 3.9339 3.9339 7.0435 7.0443 8.8849 8.8849 k = 0.4830-0.0541 0.3896 ( 1549 PWs) bands (ev): -17.8769 -17.8768 -10.1074 -10.1074 -4.5241 -4.5212 -3.9505 -3.9471 -3.8664 -3.8663 3.3912 3.3923 3.9046 3.9046 7.0530 7.0537 8.9200 8.9200 k = 0.4842-0.0434 0.3841 ( 1549 PWs) bands (ev): -17.8785 -17.8785 -10.1183 -10.1183 -4.5034 -4.5006 -3.9298 -3.9265 -3.8541 -3.8539 3.3409 3.3420 3.8765 3.8765 7.0629 7.0636 8.9515 8.9515 k = 0.4853-0.0327 0.3785 ( 1551 PWs) bands (ev): -17.8802 -17.8801 -10.1285 -10.1285 -4.4835 -4.4809 -3.9102 -3.9070 -3.8423 -3.8421 3.2932 3.2942 3.8498 3.8498 7.0731 7.0737 8.9793 8.9793 k = 0.4864-0.0220 0.3729 ( 1551 PWs) bands (ev): -17.8817 -17.8817 -10.1381 -10.1381 -4.4647 -4.4622 -3.8918 -3.8888 -3.8311 -3.8309 3.2482 3.2492 3.8246 3.8246 7.0834 7.0840 9.0034 9.0034 k = 0.4875-0.0113 0.3674 ( 1553 PWs) bands (ev): -17.8831 -17.8831 -10.1470 -10.1470 -4.4469 -4.4445 -3.8747 -3.8718 -3.8205 -3.8203 3.2062 3.2071 3.8010 3.8010 7.0937 7.0943 9.0238 9.0239 k = 0.4887-0.0006 0.3618 ( 1556 PWs) bands (ev): -17.8844 -17.8844 -10.1552 -10.1551 -4.4303 -4.4281 -3.8590 -3.8562 -3.8107 -3.8105 3.1673 3.1681 3.7791 3.7791 7.1038 7.1043 9.0408 9.0408 k = 0.4898 0.0101 0.3562 ( 1554 PWs) bands (ev): -17.8856 -17.8856 -10.1626 -10.1626 -4.4149 -4.4129 -3.8446 -3.8420 -3.8016 -3.8014 3.1316 3.1324 3.7591 3.7591 7.1136 7.1140 9.0545 9.0546 k = 0.4909 0.0208 0.3507 ( 1556 PWs) bands (ev): -17.8867 -17.8867 -10.1693 -10.1693 -4.4009 -4.3990 -3.8316 -3.8293 -3.7934 -3.7932 3.0993 3.1000 3.7409 3.7409 7.1228 7.1232 9.0654 9.0654 k = 0.4921 0.0315 0.3451 ( 1556 PWs) bands (ev): -17.8877 -17.8877 -10.1753 -10.1753 -4.3882 -4.3866 -3.8201 -3.8180 -3.7860 -3.7858 3.0705 3.0711 3.7246 3.7246 7.1314 7.1318 9.0737 9.0738 k = 0.4932 0.0422 0.3395 ( 1560 PWs) bands (ev): -17.8886 -17.8886 -10.1805 -10.1805 -4.3771 -4.3756 -3.8101 -3.8083 -3.7795 -3.7792 3.0453 3.0458 3.7104 3.7104 7.1391 7.1395 9.0799 9.0799 k = 0.4943 0.0529 0.3339 ( 1560 PWs) bands (ev): -17.8893 -17.8893 -10.1849 -10.1849 -4.3675 -4.3663 -3.8016 -3.8000 -3.7739 -3.7737 3.0238 3.0243 3.6983 3.6983 7.1460 7.1463 9.0843 9.0844 k = 0.4955 0.0636 0.3284 ( 1558 PWs) bands (ev): -17.8899 -17.8899 -10.1885 -10.1885 -4.3596 -4.3586 -3.7946 -3.7933 -3.7692 -3.7690 3.0062 3.0065 3.6883 3.6883 7.1518 7.1520 9.0874 9.0874 k = 0.4966 0.0743 0.3228 ( 1555 PWs) bands (ev): -17.8904 -17.8904 -10.1913 -10.1913 -4.3533 -4.3525 -3.7891 -3.7881 -3.7656 -3.7654 2.9924 2.9926 3.6804 3.6804 7.1564 7.1565 9.0894 9.0894 k = 0.4977 0.0850 0.3172 ( 1553 PWs) bands (ev): -17.8908 -17.8908 -10.1933 -10.1933 -4.3487 -4.3482 -3.7851 -3.7844 -3.7629 -3.7628 2.9825 2.9827 3.6748 3.6748 7.1597 7.1598 9.0906 9.0907 k = 0.4989 0.0957 0.3117 ( 1553 PWs) bands (ev): -17.8910 -17.8910 -10.1945 -10.1945 -4.3459 -4.3457 -3.7826 -3.7823 -3.7613 -3.7613 2.9766 2.9767 3.6714 3.6714 7.1618 7.1618 9.0913 9.0913 k = 0.5000 0.1064 0.3061 ( 1552 PWs) bands (ev): -17.8910 -17.8910 -10.1949 -10.1949 -4.3449 -4.3449 -3.7817 -3.7817 -3.7608 -3.7608 2.9746 2.9746 3.6703 3.6703 7.1625 7.1625 9.0915 9.0915 k = 0.5000 0.1064 0.3061 ( 1552 PWs) bands (ev): -17.8910 -17.8910 -10.1949 -10.1949 -4.3449 -4.3449 -3.7817 -3.7817 -3.7608 -3.7608 2.9746 2.9746 3.6703 3.6703 7.1625 7.1625 9.0915 9.0915 k = 0.4936 0.1116 0.3148 ( 1550 PWs) bands (ev): -17.8910 -17.8910 -10.1948 -10.1948 -4.3448 -4.3447 -3.7832 -3.7812 -3.7621 -3.7602 2.9754 2.9755 3.6692 3.6694 7.1626 7.1626 9.0939 9.0940 k = 0.4872 0.1168 0.3234 ( 1554 PWs) bands (ev): -17.8909 -17.8909 -10.1945 -10.1945 -4.3444 -4.3442 -3.7857 -3.7819 -3.7642 -3.7605 2.9779 2.9781 3.6662 3.6665 7.1629 7.1629 9.1012 9.1014 k = 0.4808 0.1220 0.3321 ( 1554 PWs) bands (ev): -17.8907 -17.8907 -10.1939 -10.1939 -4.3436 -4.3433 -3.7893 -3.7838 -3.7670 -3.7616 2.9820 2.9824 3.6611 3.6616 7.1635 7.1635 9.1134 9.1137 k = 0.4744 0.1272 0.3408 ( 1556 PWs) bands (ev): -17.8905 -17.8905 -10.1931 -10.1931 -4.3426 -4.3422 -3.7939 -3.7870 -3.7702 -3.7634 2.9878 2.9883 3.6542 3.6548 7.1642 7.1643 9.1304 9.1309 k = 0.4679 0.1324 0.3494 ( 1558 PWs) bands (ev): -17.8903 -17.8903 -10.1921 -10.1921 -4.3412 -4.3407 -3.7995 -3.7917 -3.7737 -3.7660 2.9951 2.9958 3.6454 3.6461 7.1652 7.1652 9.1522 9.1527 k = 0.4615 0.1376 0.3581 ( 1556 PWs) bands (ev): -17.8899 -17.8899 -10.1909 -10.1909 -4.3395 -4.3389 -3.8062 -3.7978 -3.7775 -3.7693 3.0040 3.0048 3.6348 3.6357 7.1663 7.1664 9.1786 9.1792 k = 0.4551 0.1428 0.3668 ( 1556 PWs) bands (ev): -17.8895 -17.8895 -10.1895 -10.1895 -4.3375 -4.3368 -3.8139 -3.8052 -3.7816 -3.7732 3.0144 3.0153 3.6226 3.6237 7.1676 7.1677 9.2095 9.2102 k = 0.4487 0.1479 0.3754 ( 1556 PWs) bands (ev): -17.8891 -17.8891 -10.1879 -10.1879 -4.3352 -4.3344 -3.8226 -3.8139 -3.7861 -3.7777 3.0262 3.0272 3.6089 3.6101 7.1690 7.1691 9.2449 9.2456 k = 0.4423 0.1531 0.3841 ( 1560 PWs) bands (ev): -17.8886 -17.8886 -10.1861 -10.1861 -4.3326 -4.3317 -3.8322 -3.8237 -3.7910 -3.7828 3.0392 3.0404 3.5938 3.5952 7.1706 7.1707 9.2844 9.2853 k = 0.4359 0.1583 0.3928 ( 1560 PWs) bands (ev): -17.8880 -17.8880 -10.1841 -10.1841 -4.3297 -4.3286 -3.8428 -3.8345 -3.7963 -3.7884 3.0535 3.0548 3.5775 3.5790 7.1722 7.1723 9.3281 9.3290 k = 0.4295 0.1635 0.4014 ( 1562 PWs) bands (ev): -17.8875 -17.8875 -10.1820 -10.1820 -4.3264 -4.3253 -3.8541 -3.8461 -3.8021 -3.7945 3.0689 3.0703 3.5601 3.5617 7.1740 7.1741 9.3757 9.3767 k = 0.4231 0.1687 0.4101 ( 1560 PWs) bands (ev): -17.8868 -17.8868 -10.1797 -10.1797 -4.3229 -4.3216 -3.8662 -3.8585 -3.8084 -3.8011 3.0853 3.0868 3.5417 3.5434 7.1758 7.1759 9.4270 9.4281 k = 0.4167 0.1739 0.4188 ( 1556 PWs) bands (ev): -17.8861 -17.8861 -10.1773 -10.1772 -4.3190 -4.3176 -3.8790 -3.8715 -3.8151 -3.8081 3.1025 3.1042 3.5225 3.5244 7.1777 7.1778 9.4819 9.4830 k = 0.4103 0.1791 0.4274 ( 1556 PWs) bands (ev): -17.8855 -17.8855 -10.1747 -10.1747 -4.3148 -4.3134 -3.8923 -3.8851 -3.8223 -3.8156 3.1205 3.1223 3.5027 3.5047 7.1795 7.1796 9.5401 9.5413 k = 0.4038 0.1843 0.4361 ( 1554 PWs) bands (ev): -17.8847 -17.8847 -10.1721 -10.1721 -4.3104 -4.3088 -3.9061 -3.8992 -3.8298 -3.8235 3.1392 3.1411 3.4824 3.4845 7.1814 7.1815 9.6015 9.6028 k = 0.3974 0.1895 0.4448 ( 1554 PWs) bands (ev): -17.8840 -17.8840 -10.1694 -10.1693 -4.3056 -4.3039 -3.9203 -3.9136 -3.8378 -3.8318 3.1583 3.1604 3.4617 3.4640 7.1832 7.1833 9.6659 9.6672 k = 0.3910 0.1946 0.4534 ( 1554 PWs) bands (ev): -17.8832 -17.8832 -10.1666 -10.1665 -4.3006 -4.2987 -3.9348 -3.9283 -3.8462 -3.8404 3.1778 3.1801 3.4409 3.4433 7.1849 7.1850 9.7330 9.7343 k = 0.3846 0.1998 0.4621 ( 1554 PWs) bands (ev): -17.8824 -17.8824 -10.1637 -10.1637 -4.2952 -4.2933 -3.9494 -3.9431 -3.8549 -3.8494 3.1976 3.2000 3.4201 3.4227 7.1866 7.1867 9.8027 9.8040 k = 0.3782 0.2050 0.4708 ( 1552 PWs) bands (ev): -17.8816 -17.8816 -10.1608 -10.1608 -4.2896 -4.2875 -3.9642 -3.9580 -3.8640 -3.8587 3.2174 3.2200 3.3994 3.4021 7.1882 7.1883 9.8747 9.8761 k = 0.3718 0.2102 0.4794 ( 1550 PWs) bands (ev): -17.8809 -17.8809 -10.1579 -10.1579 -4.2837 -4.2815 -3.9789 -3.9729 -3.8733 -3.8683 3.2371 3.2400 3.3789 3.3819 7.1897 7.1898 9.9488 9.9503 k = 0.3654 0.2154 0.4881 ( 1552 PWs) bands (ev): -17.8801 -17.8801 -10.1550 -10.1550 -4.2775 -4.2752 -3.9935 -3.9877 -3.8830 -3.8782 3.2565 3.2598 3.3588 3.3622 7.1910 7.1912 10.0249 10.0264 k = 0.3590 0.2206 0.4968 ( 1556 PWs) bands (ev): -17.8793 -17.8793 -10.1522 -10.1522 -4.2711 -4.2687 -4.0079 -4.0022 -3.8928 -3.8883 3.2751 3.2792 3.3393 3.3435 7.1923 7.1924 10.1027 10.1042 k = 0.3526 0.2258 0.5054 ( 1548 PWs) bands (ev): -17.8785 -17.8785 -10.1493 -10.1493 -4.2644 -4.2618 -4.0220 -4.0165 -3.9029 -3.8986 3.2914 3.2974 3.3213 3.3273 7.1934 7.1935 10.1820 10.1835 k = 0.3462 0.2310 0.5141 ( 1546 PWs) bands (ev): -17.8778 -17.8778 -10.1466 -10.1466 -4.2575 -4.2548 -4.0357 -4.0303 -3.9131 -3.9090 3.2953 3.2990 3.3199 3.3238 7.1944 7.1945 10.2626 10.2641 k = 0.3397 0.2362 0.5228 ( 1540 PWs) bands (ev): -17.8770 -17.8770 -10.1439 -10.1438 -4.2504 -4.2475 -4.0490 -4.0436 -3.9235 -3.9196 3.2826 3.2827 3.3368 3.3369 7.1953 7.1954 10.3442 10.3458 k = 0.3333 0.2414 0.5314 ( 1540 PWs) bands (ev): -17.8763 -17.8763 -10.1413 -10.1413 -4.2431 -4.2401 -4.0617 -4.0564 -3.9339 -3.9302 3.2661 3.2671 3.3530 3.3539 7.1960 7.1961 10.4267 10.4283 k = 0.3269 0.2465 0.5401 ( 1538 PWs) bands (ev): -17.8757 -17.8757 -10.1388 -10.1388 -4.2356 -4.2324 -4.0738 -4.0686 -3.9444 -3.9409 3.2504 3.2518 3.3690 3.3704 7.1966 7.1967 10.5097 10.5114 k = 0.3205 0.2517 0.5488 ( 1540 PWs) bands (ev): -17.8750 -17.8750 -10.1364 -10.1364 -4.2280 -4.2246 -4.0852 -4.0800 -3.9548 -3.9515 3.2356 3.2373 3.3843 3.3859 7.1971 7.1972 10.5931 10.5948 k = 0.3141 0.2569 0.5574 ( 1538 PWs) bands (ev): -17.8744 -17.8744 -10.1342 -10.1342 -4.2203 -4.2167 -4.0959 -4.0907 -3.9652 -3.9621 3.2219 3.2238 3.3986 3.4005 7.1975 7.1976 10.6765 10.6782 k = 0.3077 0.2621 0.5661 ( 1536 PWs) bands (ev): -17.8739 -17.8739 -10.1322 -10.1322 -4.2126 -4.2088 -4.1057 -4.1006 -3.9754 -3.9725 3.2093 3.2113 3.4120 3.4140 7.1978 7.1979 10.7597 10.7614 k = 0.3013 0.2673 0.5748 ( 1538 PWs) bands (ev): -17.8734 -17.8734 -10.1303 -10.1303 -4.2049 -4.2009 -4.1147 -4.1096 -3.9853 -3.9826 3.1978 3.1999 3.4242 3.4263 7.1981 7.1981 10.8422 10.8440 k = 0.2949 0.2725 0.5834 ( 1538 PWs) bands (ev): -17.8729 -17.8729 -10.1287 -10.1287 -4.1973 -4.1931 -4.1228 -4.1176 -3.9949 -3.9925 3.1877 3.1898 3.4351 3.4373 7.1982 7.1983 10.9236 10.9255 k = 0.2885 0.2777 0.5921 ( 1542 PWs) bands (ev): -17.8725 -17.8725 -10.1272 -10.1272 -4.1900 -4.1855 -4.1300 -4.1247 -4.0039 -4.0018 3.1788 3.1810 3.4447 3.4470 7.1983 7.1984 11.0030 11.0050 k = 0.2821 0.2829 0.6008 ( 1544 PWs) bands (ev): -17.8722 -17.8722 -10.1259 -10.1259 -4.1831 -4.1783 -4.1362 -4.1308 -4.0123 -4.0104 3.1712 3.1734 3.4529 3.4553 7.1984 7.1984 11.0664 11.0674 k = 0.2756 0.2881 0.6094 ( 1538 PWs) bands (ev): -17.8719 -17.8719 -10.1249 -10.1248 -4.1767 -4.1716 -4.1414 -4.1360 -4.0198 -4.0181 3.1649 3.1672 3.4598 3.4621 7.1985 7.1985 11.0693 11.0713 k = 0.2692 0.2932 0.6181 ( 1538 PWs) bands (ev): -17.8717 -17.8717 -10.1240 -10.1240 -4.1710 -4.1658 -4.1455 -4.1402 -4.0261 -4.0247 3.1600 3.1624 3.4651 3.4675 7.1985 7.1985 11.0693 11.0715 k = 0.2628 0.2984 0.6268 ( 1536 PWs) bands (ev): -17.8715 -17.8715 -10.1234 -10.1234 -4.1663 -4.1613 -4.1485 -4.1435 -4.0310 -4.0298 3.1565 3.1589 3.4689 3.4714 7.1985 7.1985 11.0692 11.0714 k = 0.2564 0.3036 0.6354 ( 1534 PWs) bands (ev): -17.8714 -17.8714 -10.1231 -10.1231 -4.1626 -4.1590 -4.1497 -4.1463 -4.0340 -4.0330 3.1544 3.1568 3.4713 3.4737 7.1985 7.1985 11.0691 11.0713 k = 0.2500 0.3088 0.6441 ( 1532 PWs) bands (ev): -17.8714 -17.8714 -10.1229 -10.1229 -4.1605 -4.1592 -4.1487 -4.1484 -4.0351 -4.0341 3.1537 3.1561 3.4721 3.4745 7.1985 7.1985 11.0690 11.0713 k = 0.3815-0.3088 0.6441 ( 1552 PWs) bands (ev): -17.8390 -17.8390 -9.6767 -9.6767 -5.2199 -5.2189 -4.5147 -4.5147 -4.2213 -4.2202 4.6163 4.6172 4.7959 4.7960 7.4656 7.4658 7.9252 7.9253 k = 0.3877-0.3139 0.6356 ( 1556 PWs) bands (ev): -17.8379 -17.8379 -9.6778 -9.6777 -5.2194 -5.2185 -4.5237 -4.5237 -4.2193 -4.2182 4.6425 4.6433 4.8085 4.8085 7.4490 7.4492 7.8969 7.8970 k = 0.3940-0.3189 0.6272 ( 1560 PWs) bands (ev): -17.8369 -17.8369 -9.6788 -9.6787 -5.2189 -5.2182 -4.5319 -4.5319 -4.2172 -4.2163 4.6669 4.6676 4.8199 4.8199 7.4321 7.4323 7.8720 7.8721 k = 0.4002-0.3240 0.6188 ( 1561 PWs) bands (ev): -17.8361 -17.8361 -9.6797 -9.6796 -5.2186 -5.2179 -4.5392 -4.5392 -4.2152 -4.2143 4.6893 4.6900 4.8302 4.8302 7.4153 7.4155 7.8504 7.8505 k = 0.4065-0.3290 0.6103 ( 1561 PWs) bands (ev): -17.8353 -17.8353 -9.6805 -9.6804 -5.2182 -5.2176 -4.5457 -4.5457 -4.2133 -4.2125 4.7096 4.7102 4.8393 4.8393 7.3991 7.3993 7.8320 7.8320 k = 0.4127-0.3341 0.6019 ( 1561 PWs) bands (ev): -17.8346 -17.8346 -9.6812 -9.6812 -5.2179 -5.2174 -4.5514 -4.5514 -4.2115 -4.2109 4.7275 4.7281 4.8473 4.8473 7.3840 7.3842 7.8165 7.8165 k = 0.4190-0.3392 0.5934 ( 1563 PWs) bands (ev): -17.8341 -17.8341 -9.6818 -9.6818 -5.2177 -5.2173 -4.5562 -4.5562 -4.2099 -4.2094 4.7430 4.7435 4.8540 4.8541 7.3703 7.3705 7.8037 7.8037 k = 0.4252-0.3442 0.5850 ( 1563 PWs) bands (ev): -17.8336 -17.8336 -9.6823 -9.6823 -5.2175 -5.2172 -4.5601 -4.5601 -4.2086 -4.2081 4.7559 4.7563 4.8596 4.8596 7.3585 7.3587 7.7936 7.7936 k = 0.4314-0.3493 0.5765 ( 1558 PWs) bands (ev): -17.8333 -17.8332 -9.6827 -9.6826 -5.2173 -5.2171 -4.5632 -4.5632 -4.2074 -4.2071 4.7661 4.7664 4.8640 4.8640 7.3490 7.3491 7.7859 7.7859 k = 0.4377-0.3543 0.5681 ( 1560 PWs) bands (ev): -17.8330 -17.8330 -9.6829 -9.6829 -5.2172 -5.2170 -4.5654 -4.5654 -4.2066 -4.2064 4.7735 4.7737 4.8671 4.8671 7.3420 7.3421 7.7805 7.7805 k = 0.4439-0.3594 0.5596 ( 1556 PWs) bands (ev): -17.8328 -17.8328 -9.6831 -9.6831 -5.2171 -5.2170 -4.5667 -4.5667 -4.2061 -4.2060 4.7779 4.7780 4.8689 4.8690 7.3378 7.3378 7.7773 7.7773 k = 0.4502-0.3644 0.5512 ( 1556 PWs) bands (ev): -17.8328 -17.8328 -9.6832 -9.6832 -5.2170 -5.2170 -4.5672 -4.5672 -4.2059 -4.2059 4.7795 4.7795 4.8696 4.8696 7.3364 7.3364 7.7762 7.7762 k = 0.5498 0.5773 0.0610 ( 1556 PWs) bands (ev): -17.8328 -17.8328 -9.6832 -9.6832 -5.2170 -5.2170 -4.5672 -4.5672 -4.2059 -4.2059 4.7795 4.7795 4.8696 4.8696 7.3364 7.3364 7.7762 7.7762 k = 0.5436 0.5823 0.0534 ( 1556 PWs) bands (ev): -17.8326 -17.8326 -9.6689 -9.6689 -5.2424 -5.2424 -4.5745 -4.5745 -4.2115 -4.2115 4.7997 4.7997 4.8953 4.8953 7.3663 7.3663 7.7606 7.7606 k = 0.5374 0.5874 0.0457 ( 1564 PWs) bands (ev): -17.8325 -17.8325 -9.6563 -9.6563 -5.2649 -5.2649 -4.5810 -4.5810 -4.2164 -4.2164 4.8175 4.8175 4.9179 4.9179 7.3922 7.3922 7.7477 7.7477 k = 0.5311 0.5924 0.0381 ( 1568 PWs) bands (ev): -17.8323 -17.8323 -9.6454 -9.6454 -5.2841 -5.2841 -4.5865 -4.5865 -4.2205 -4.2205 4.8328 4.8328 4.9374 4.9374 7.4140 7.4140 7.7374 7.7374 k = 0.5249 0.5975 0.0305 ( 1568 PWs) bands (ev): -17.8322 -17.8322 -9.6363 -9.6363 -5.3001 -5.3001 -4.5909 -4.5909 -4.2239 -4.2239 4.8454 4.8454 4.9536 4.9536 7.4315 7.4315 7.7295 7.7295 k = 0.5187 0.6025 0.0229 ( 1566 PWs) bands (ev): -17.8322 -17.8322 -9.6291 -9.6291 -5.3126 -5.3126 -4.5944 -4.5944 -4.2265 -4.2265 4.8554 4.8554 4.9663 4.9663 7.4449 7.4449 7.7238 7.7238 k = 0.5125 0.6076 0.0152 ( 1570 PWs) bands (ev): -17.8321 -17.8321 -9.6240 -9.6240 -5.3216 -5.3216 -4.5969 -4.5969 -4.2284 -4.2284 4.8625 4.8625 4.9754 4.9754 7.4542 7.4542 7.7200 7.7200 k = 0.5062 0.6126 0.0076 ( 1570 PWs) bands (ev): -17.8321 -17.8321 -9.6208 -9.6208 -5.3271 -5.3271 -4.5984 -4.5984 -4.2296 -4.2296 4.8668 4.8668 4.9809 4.9809 7.4598 7.4598 7.7179 7.7179 k = 0.5000 0.6176-0.0000 ( 1570 PWs) bands (ev): -17.8321 -17.8321 -9.6198 -9.6198 -5.3289 -5.3289 -4.5989 -4.5989 -4.2300 -4.2300 4.8683 4.8683 4.9828 4.9828 7.4616 7.4616 7.7172 7.7172 Writing output data file HCN.save init_run : 0.44s CPU 0.27s WALL ( 1 calls) electrons : 83.27s CPU 44.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.08s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 83.24s CPU 44.72s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.01s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 485 calls) cegterg : 75.98s CPU 40.13s WALL ( 502 calls) Called by sum_band: Called by *egterg: h_psi : 32.98s CPU 18.00s WALL ( 6875 calls) s_psi : 0.56s CPU 0.28s WALL ( 6875 calls) g_psi : 0.09s CPU 0.04s WALL ( 5888 calls) cdiaghg : 41.21s CPU 21.34s WALL ( 6373 calls) cegterg:over : 2.01s CPU 1.13s WALL ( 5888 calls) cegterg:upda : 1.81s CPU 0.94s WALL ( 5888 calls) cegterg:last : 0.92s CPU 0.48s WALL ( 1339 calls) cdiaghg:chol : 2.06s CPU 1.07s WALL ( 6373 calls) cdiaghg:inve : 0.45s CPU 0.22s WALL ( 6373 calls) cdiaghg:para : 2.59s CPU 1.45s WALL ( 12746 calls) Called by h_psi: h_psi:vloc : 31.25s CPU 17.04s WALL ( 6875 calls) h_psi:vnl : 1.66s CPU 0.92s WALL ( 6875 calls) add_vuspsi : 0.74s CPU 0.36s WALL ( 6875 calls) General routines calbec : 0.89s CPU 0.53s WALL ( 6875 calls) fft : 0.06s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 29.08s CPU 15.83s WALL ( 290940 calls) interpolate : 0.01s CPU 0.00s WALL ( 4 calls) davcio : 0.45s CPU 0.33s WALL ( 970 calls) Parallel routines fft_scatter : 18.92s CPU 10.08s WALL ( 290963 calls) PWSCF : 1m31.04s CPU 1m17.80s WALL This run was terminated on: 15:43:25 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=