Program PWSCF v.5.1.1 starts on 27Aug2015 at 14:53:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SiSn.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 16 5 460 300 49 Max 22 17 6 465 315 53 Sum 1039 805 241 22219 14841 2421 bravais-lattice index = 14 lattice parameter (alat) = 7.7635 a.u. unit-cell volume = 330.8757 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.763543 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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 1141 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 Sn 14.00 118.71000 Sn( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 365 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 2) = ( 0.0090909 -0.0052486 0.0074227), wk = 0.0027397 k( 3) = ( 0.0181818 -0.0104973 0.0148454), wk = 0.0027397 k( 4) = ( 0.0272727 -0.0157459 0.0222681), wk = 0.0027397 k( 5) = ( 0.0363636 -0.0209946 0.0296908), wk = 0.0027397 k( 6) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0027397 k( 7) = ( 0.0545455 -0.0314918 0.0445362), wk = 0.0027397 k( 8) = ( 0.0636364 -0.0367405 0.0519589), wk = 0.0027397 k( 9) = ( 0.0727273 -0.0419891 0.0593816), wk = 0.0027397 k( 10) = ( 0.0818182 -0.0472377 0.0668043), wk = 0.0027397 k( 11) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0027397 k( 12) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0027397 k( 13) = ( 0.1090909 -0.0629837 0.0890724), wk = 0.0027397 k( 14) = ( 0.1181818 -0.0682323 0.0964951), wk = 0.0027397 k( 15) = ( 0.1272727 -0.0734809 0.1039177), wk = 0.0027397 k( 16) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0027397 k( 17) = ( 0.1454545 -0.0839782 0.1187631), wk = 0.0027397 k( 18) = ( 0.1545455 -0.0892269 0.1261858), wk = 0.0027397 k( 19) = ( 0.1636364 -0.0944755 0.1336085), wk = 0.0027397 k( 20) = ( 0.1727273 -0.0997241 0.1410312), wk = 0.0027397 k( 21) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0027397 k( 22) = ( 0.1909091 -0.1102214 0.1558766), wk = 0.0027397 k( 23) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0027397 k( 24) = ( 0.2090909 -0.1207187 0.1707220), wk = 0.0027397 k( 25) = ( 0.2181818 -0.1259673 0.1781447), wk = 0.0027397 k( 26) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0027397 k( 27) = ( 0.2363636 -0.1364646 0.1929901), wk = 0.0027397 k( 28) = ( 0.2454545 -0.1417133 0.2004128), wk = 0.0027397 k( 29) = ( 0.2545455 -0.1469619 0.2078355), wk = 0.0027397 k( 30) = ( 0.2636364 -0.1522105 0.2152582), wk = 0.0027397 k( 31) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0027397 k( 32) = ( 0.2818182 -0.1627078 0.2301036), wk = 0.0027397 k( 33) = ( 0.2909091 -0.1679564 0.2375263), wk = 0.0027397 k( 34) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0027397 k( 35) = ( 0.3090909 -0.1784537 0.2523717), wk = 0.0027397 k( 36) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0027397 k( 37) = ( 0.3272727 -0.1889510 0.2672171), wk = 0.0027397 k( 38) = ( 0.3363636 -0.1941996 0.2746398), wk = 0.0027397 k( 39) = ( 0.3454546 -0.1994483 0.2820625), wk = 0.0027397 k( 40) = ( 0.3545454 -0.2046969 0.2894851), wk = 0.0027397 k( 41) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0027397 k( 42) = ( 0.3727273 -0.2151942 0.3043305), wk = 0.0027397 k( 43) = ( 0.3818182 -0.2204428 0.3117532), wk = 0.0027397 k( 44) = ( 0.3909091 -0.2256915 0.3191759), wk = 0.0027397 k( 45) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0027397 k( 46) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0027397 k( 47) = ( 0.4181818 -0.2414374 0.3414440), wk = 0.0027397 k( 48) = ( 0.4272727 -0.2466860 0.3488667), wk = 0.0027397 k( 49) = ( 0.4363636 -0.2519347 0.3562894), wk = 0.0027397 k( 50) = ( 0.4454546 -0.2571833 0.3637121), wk = 0.0027397 k( 51) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0027397 k( 52) = ( 0.4636364 -0.2676806 0.3785575), wk = 0.0027397 k( 53) = ( 0.4727273 -0.2729292 0.3859802), wk = 0.0027397 k( 54) = ( 0.4818182 -0.2781779 0.3934029), wk = 0.0027397 k( 55) = ( 0.4909091 -0.2834265 0.4008256), wk = 0.0027397 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027397 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027397 k( 58) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027397 k( 59) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027397 k( 60) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027397 k( 61) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027397 k( 62) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027397 k( 63) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027397 k( 64) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027397 k( 65) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027397 k( 66) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027397 k( 67) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027397 k( 68) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027397 k( 69) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027397 k( 70) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027397 k( 71) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027397 k( 72) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027397 k( 73) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027397 k( 74) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027397 k( 75) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027397 k( 76) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027397 k( 77) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027397 k( 78) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027397 k( 79) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027397 k( 80) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027397 k( 81) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027397 k( 82) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027397 k( 83) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027397 k( 84) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027397 k( 85) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397 k( 86) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397 k( 87) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027397 k( 88) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027397 k( 89) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027397 k( 90) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027397 k( 91) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027397 k( 92) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027397 k( 93) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027397 k( 94) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027397 k( 95) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027397 k( 96) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027397 k( 97) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027397 k( 98) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027397 k( 99) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027397 k( 100) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027397 k( 101) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027397 k( 102) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027397 k( 103) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027397 k( 104) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027397 k( 105) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027397 k( 106) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027397 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027397 k( 108) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027397 k( 109) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027397 k( 110) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027397 k( 111) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027397 k( 112) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027397 k( 113) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027397 k( 114) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027397 k( 115) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027397 k( 116) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027397 k( 117) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027397 k( 118) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027397 k( 119) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027397 k( 120) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027397 k( 121) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027397 k( 122) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027397 k( 123) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027397 k( 124) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027397 k( 125) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027397 k( 126) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027397 k( 127) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027397 k( 128) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027397 k( 129) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027397 k( 130) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027397 k( 131) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027397 k( 132) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027397 k( 133) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027397 k( 134) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027397 k( 135) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027397 k( 136) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027397 k( 137) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027397 k( 138) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027397 k( 139) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027397 k( 140) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027397 k( 141) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027397 k( 142) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027397 k( 143) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027397 k( 144) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027397 k( 145) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027397 k( 146) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027397 k( 147) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027397 k( 148) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027397 k( 149) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027397 k( 150) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027397 k( 151) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027397 k( 152) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027397 k( 153) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027397 k( 154) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027397 k( 155) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027397 k( 156) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027397 k( 157) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027397 k( 158) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027397 k( 159) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027397 k( 160) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027397 k( 161) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027397 k( 162) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027397 k( 163) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027397 k( 164) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027397 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 167) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0027397 k( 168) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0027397 k( 169) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0027397 k( 170) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0027397 k( 171) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0027397 k( 172) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0027397 k( 173) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0027397 k( 174) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0027397 k( 175) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0027397 k( 176) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0027397 k( 177) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0027397 k( 178) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0027397 k( 179) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0027397 k( 180) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0027397 k( 181) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0027397 k( 182) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0027397 k( 183) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0027397 k( 184) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0027397 k( 185) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0027397 k( 186) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0027397 k( 187) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0027397 k( 188) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0027397 k( 189) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0027397 k( 190) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0027397 k( 191) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0027397 k( 192) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0027397 k( 193) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0027397 k( 194) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0027397 k( 195) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0027397 k( 196) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0027397 k( 197) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0027397 k( 198) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0027397 k( 199) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0027397 k( 200) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0027397 k( 201) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0027397 k( 202) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0027397 k( 203) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0027397 k( 204) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0027397 k( 205) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0027397 k( 206) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0027397 k( 207) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0027397 k( 208) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0027397 k( 209) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0027397 k( 210) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0027397 k( 211) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0027397 k( 212) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0027397 k( 213) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397 k( 214) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397 k( 215) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027397 k( 216) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027397 k( 217) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027397 k( 218) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027397 k( 219) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027397 k( 220) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027397 k( 221) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027397 k( 222) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027397 k( 223) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027397 k( 224) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027397 k( 225) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027397 k( 226) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027397 k( 227) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027397 k( 228) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027397 k( 229) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027397 k( 230) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027397 k( 231) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027397 k( 232) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027397 k( 233) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027397 k( 234) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027397 k( 235) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027397 k( 236) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027397 k( 237) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027397 k( 238) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027397 k( 239) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027397 k( 240) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027397 k( 241) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027397 k( 242) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027397 k( 243) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027397 k( 244) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027397 k( 245) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027397 k( 246) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027397 k( 247) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027397 k( 248) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027397 k( 249) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027397 k( 250) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027397 k( 251) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027397 k( 252) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027397 k( 253) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027397 k( 254) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027397 k( 255) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027397 k( 256) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027397 k( 257) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027397 k( 258) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027397 k( 259) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027397 k( 260) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027397 k( 261) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027397 k( 262) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027397 k( 263) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027397 k( 264) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027397 k( 265) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027397 k( 266) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027397 k( 267) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027397 k( 268) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027397 k( 269) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397 k( 270) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027397 k( 271) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027397 k( 272) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027397 k( 273) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027397 k( 274) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027397 k( 275) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027397 k( 276) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027397 k( 277) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027397 k( 278) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027397 k( 279) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027397 k( 280) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027397 k( 281) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027397 k( 282) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027397 k( 283) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027397 k( 284) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027397 k( 285) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027397 k( 286) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027397 k( 287) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027397 k( 288) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027397 k( 289) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027397 k( 290) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027397 k( 291) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027397 k( 292) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027397 k( 293) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027397 k( 294) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027397 k( 295) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027397 k( 296) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027397 k( 297) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027397 k( 298) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027397 k( 299) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027397 k( 300) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027397 k( 301) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027397 k( 302) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027397 k( 303) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027397 k( 304) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027397 k( 305) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027397 k( 306) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027397 k( 307) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027397 k( 308) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027397 k( 309) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397 k( 310) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027397 k( 311) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027397 k( 312) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027397 k( 313) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027397 k( 314) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027397 k( 315) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027397 k( 316) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027397 k( 317) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027397 k( 318) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027397 k( 319) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027397 k( 320) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027397 k( 321) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027397 k( 322) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027397 k( 323) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027397 k( 324) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027397 k( 325) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027397 k( 326) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027397 k( 327) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027397 k( 328) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027397 k( 329) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027397 k( 330) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027397 k( 331) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027397 k( 332) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027397 k( 333) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027397 k( 334) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027397 k( 335) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027397 k( 336) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027397 k( 337) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027397 k( 338) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027397 k( 339) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027397 k( 340) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027397 k( 341) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027397 k( 342) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027397 k( 343) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027397 k( 344) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027397 k( 345) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027397 k( 346) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027397 k( 347) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027397 k( 348) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027397 k( 349) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027397 k( 350) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027397 k( 351) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027397 k( 352) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027397 k( 353) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027397 k( 354) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027397 k( 355) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027397 k( 356) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027397 k( 357) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027397 k( 358) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027397 k( 359) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027397 k( 360) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027397 k( 361) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027397 k( 362) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027397 k( 363) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027397 k( 364) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027397 k( 365) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027397 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 2) = ( 0.0090909 -0.0000000 0.0090909), wk = 0.0027397 k( 3) = ( 0.0181818 -0.0000000 0.0181818), wk = 0.0027397 k( 4) = ( 0.0272727 -0.0000000 0.0272727), wk = 0.0027397 k( 5) = ( 0.0363636 -0.0000000 0.0363636), wk = 0.0027397 k( 6) = ( 0.0454546 -0.0000000 0.0454546), wk = 0.0027397 k( 7) = ( 0.0545455 0.0000000 0.0545455), wk = 0.0027397 k( 8) = ( 0.0636364 -0.0000000 0.0636364), wk = 0.0027397 k( 9) = ( 0.0727273 -0.0000000 0.0727273), wk = 0.0027397 k( 10) = ( 0.0818182 -0.0000000 0.0818182), wk = 0.0027397 k( 11) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0027397 k( 12) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0027397 k( 13) = ( 0.1090909 0.0000000 0.1090909), wk = 0.0027397 k( 14) = ( 0.1181818 0.0000000 0.1181818), wk = 0.0027397 k( 15) = ( 0.1272727 -0.0000000 0.1272727), wk = 0.0027397 k( 16) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0027397 k( 17) = ( 0.1454545 -0.0000000 0.1454545), wk = 0.0027397 k( 18) = ( 0.1545455 -0.0000000 0.1545455), wk = 0.0027397 k( 19) = ( 0.1636364 -0.0000000 0.1636364), wk = 0.0027397 k( 20) = ( 0.1727273 -0.0000000 0.1727273), wk = 0.0027397 k( 21) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0027397 k( 22) = ( 0.1909091 0.0000000 0.1909091), wk = 0.0027397 k( 23) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0027397 k( 24) = ( 0.2090909 0.0000000 0.2090909), wk = 0.0027397 k( 25) = ( 0.2181818 0.0000000 0.2181818), wk = 0.0027397 k( 26) = ( 0.2272727 0.0000000 0.2272727), wk = 0.0027397 k( 27) = ( 0.2363636 0.0000000 0.2363636), wk = 0.0027397 k( 28) = ( 0.2454545 0.0000000 0.2454546), wk = 0.0027397 k( 29) = ( 0.2545455 0.0000000 0.2545455), wk = 0.0027397 k( 30) = ( 0.2636364 -0.0000000 0.2636364), wk = 0.0027397 k( 31) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0027397 k( 32) = ( 0.2818182 -0.0000000 0.2818182), wk = 0.0027397 k( 33) = ( 0.2909091 0.0000000 0.2909091), wk = 0.0027397 k( 34) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0027397 k( 35) = ( 0.3090909 0.0000000 0.3090909), wk = 0.0027397 k( 36) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0027397 k( 37) = ( 0.3272727 0.0000000 0.3272727), wk = 0.0027397 k( 38) = ( 0.3363636 -0.0000000 0.3363636), wk = 0.0027397 k( 39) = ( 0.3454546 -0.0000000 0.3454546), wk = 0.0027397 k( 40) = ( 0.3545454 -0.0000000 0.3545455), wk = 0.0027397 k( 41) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0027397 k( 42) = ( 0.3727273 -0.0000000 0.3727273), wk = 0.0027397 k( 43) = ( 0.3818182 0.0000000 0.3818182), wk = 0.0027397 k( 44) = ( 0.3909091 0.0000000 0.3909091), wk = 0.0027397 k( 45) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0027397 k( 46) = ( 0.4090909 0.0000000 0.4090909), wk = 0.0027397 k( 47) = ( 0.4181818 0.0000000 0.4181818), wk = 0.0027397 k( 48) = ( 0.4272727 0.0000000 0.4272727), wk = 0.0027397 k( 49) = ( 0.4363636 0.0000000 0.4363636), wk = 0.0027397 k( 50) = ( 0.4454546 0.0000000 0.4454546), wk = 0.0027397 k( 51) = ( 0.4545455 0.0000000 0.4545455), wk = 0.0027397 k( 52) = ( 0.4636364 0.0000000 0.4636364), wk = 0.0027397 k( 53) = ( 0.4727273 0.0000000 0.4727273), wk = 0.0027397 k( 54) = ( 0.4818182 0.0000000 0.4818182), wk = 0.0027397 k( 55) = ( 0.4909091 -0.0000000 0.4909091), wk = 0.0027397 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 k( 58) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027397 k( 59) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027397 k( 60) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027397 k( 61) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027397 k( 62) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027397 k( 63) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027397 k( 64) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027397 k( 65) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027397 k( 66) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027397 k( 67) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027397 k( 68) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027397 k( 69) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027397 k( 70) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027397 k( 71) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027397 k( 72) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027397 k( 73) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027397 k( 74) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027397 k( 75) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027397 k( 76) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027397 k( 77) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027397 k( 78) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027397 k( 79) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027397 k( 80) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027397 k( 81) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027397 k( 82) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027397 k( 83) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027397 k( 84) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027397 k( 85) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397 k( 87) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027397 k( 88) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027397 k( 89) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027397 k( 90) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027397 k( 91) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027397 k( 92) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027397 k( 93) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027397 k( 94) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027397 k( 95) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027397 k( 96) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027397 k( 97) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027397 k( 98) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027397 k( 99) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027397 k( 100) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027397 k( 101) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027397 k( 102) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027397 k( 103) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027397 k( 104) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027397 k( 105) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027397 k( 106) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027397 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027397 k( 108) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027397 k( 109) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027397 k( 110) = ( 0.3556034 0.3556034 0.7112069), wk = 0.0027397 k( 111) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027397 k( 112) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027397 k( 113) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027397 k( 114) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027397 k( 115) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027397 k( 116) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027397 k( 117) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027397 k( 118) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027397 k( 119) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027397 k( 120) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027397 k( 121) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027397 k( 122) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027397 k( 123) = ( 0.2715517 0.2715517 0.5431035), wk = 0.0027397 k( 124) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027397 k( 125) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027397 k( 126) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027397 k( 127) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027397 k( 128) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027397 k( 129) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027397 k( 130) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027397 k( 131) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027397 k( 132) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027397 k( 133) = ( 0.2068966 0.2068966 0.4137931), wk = 0.0027397 k( 134) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027397 k( 135) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027397 k( 136) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027397 k( 137) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027397 k( 138) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027397 k( 139) = ( 0.1681034 0.1681034 0.3362069), wk = 0.0027397 k( 140) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027397 k( 141) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027397 k( 142) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027397 k( 143) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027397 k( 144) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027397 k( 145) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027397 k( 146) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027397 k( 147) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027397 k( 148) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027397 k( 149) = ( 0.1034483 0.1034483 0.2068966), wk = 0.0027397 k( 150) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027397 k( 151) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027397 k( 152) = ( 0.0840517 0.0840517 0.1681034), wk = 0.0027397 k( 153) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027397 k( 154) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027397 k( 155) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027397 k( 156) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027397 k( 157) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027397 k( 158) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027397 k( 159) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027397 k( 160) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027397 k( 161) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027397 k( 162) = ( 0.0193965 0.0193965 0.0387931), wk = 0.0027397 k( 163) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027397 k( 164) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027397 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 167) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0027397 k( 168) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0027397 k( 169) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0027397 k( 170) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0027397 k( 171) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0027397 k( 172) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0027397 k( 173) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0027397 k( 174) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0027397 k( 175) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0027397 k( 176) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0027397 k( 177) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0027397 k( 178) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0027397 k( 179) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0027397 k( 180) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0027397 k( 181) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0027397 k( 182) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0027397 k( 183) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0027397 k( 184) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0027397 k( 185) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0027397 k( 186) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0027397 k( 187) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0027397 k( 188) = ( 0.2340425 0.2340426 0.2340426), wk = 0.0027397 k( 189) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0027397 k( 190) = ( 0.2553191 0.2553192 0.2553192), wk = 0.0027397 k( 191) = ( 0.2659574 0.2659575 0.2659575), wk = 0.0027397 k( 192) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0027397 k( 193) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0027397 k( 194) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0027397 k( 195) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0027397 k( 196) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0027397 k( 197) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0027397 k( 198) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0027397 k( 199) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0027397 k( 200) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0027397 k( 201) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0027397 k( 202) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0027397 k( 203) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0027397 k( 204) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0027397 k( 205) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0027397 k( 206) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0027397 k( 207) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0027397 k( 208) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0027397 k( 209) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0027397 k( 210) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0027397 k( 211) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0027397 k( 212) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0027397 k( 213) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397 k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397 k( 215) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027397 k( 216) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027397 k( 217) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027397 k( 218) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027397 k( 219) = ( 0.5183823 0.4632353 0.5183824), wk = 0.0027397 k( 220) = ( 0.5220588 0.4558824 0.5220588), wk = 0.0027397 k( 221) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027397 k( 222) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027397 k( 223) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027397 k( 224) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027397 k( 225) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027397 k( 226) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027397 k( 227) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027397 k( 228) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027397 k( 229) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027397 k( 230) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027397 k( 231) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027397 k( 232) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027397 k( 233) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027397 k( 234) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027397 k( 235) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027397 k( 236) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027397 k( 237) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027397 k( 238) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027397 k( 239) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027397 k( 240) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027397 k( 241) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027397 k( 242) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027397 k( 243) = ( 0.6066177 0.2867647 0.6066177), wk = 0.0027397 k( 244) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027397 k( 245) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027397 k( 246) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027397 k( 247) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027397 k( 248) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027397 k( 249) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027397 k( 250) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027397 k( 251) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027397 k( 252) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027397 k( 253) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027397 k( 254) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027397 k( 255) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027397 k( 256) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027397 k( 257) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027397 k( 258) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027397 k( 259) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027397 k( 260) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027397 k( 261) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027397 k( 262) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027397 k( 263) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027397 k( 264) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027397 k( 265) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027397 k( 266) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027397 k( 267) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027397 k( 268) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027397 k( 269) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397 k( 270) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027397 k( 271) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027397 k( 272) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027397 k( 273) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027397 k( 274) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027397 k( 275) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027397 k( 276) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027397 k( 277) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027397 k( 278) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027397 k( 279) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027397 k( 280) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027397 k( 281) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027397 k( 282) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027397 k( 283) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027397 k( 284) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027397 k( 285) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027397 k( 286) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027397 k( 287) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027397 k( 288) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027397 k( 289) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027397 k( 290) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027397 k( 291) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027397 k( 292) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027397 k( 293) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027397 k( 294) = ( 0.5000000 0.4038462 0.5961539), wk = 0.0027397 k( 295) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027397 k( 296) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027397 k( 297) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027397 k( 298) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027397 k( 299) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027397 k( 300) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027397 k( 301) = ( 0.5000000 0.4487180 0.5512821), wk = 0.0027397 k( 302) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027397 k( 303) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027397 k( 304) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027397 k( 305) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027397 k( 306) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027397 k( 307) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027397 k( 308) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027397 k( 309) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397 k( 310) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027397 k( 311) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027397 k( 312) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027397 k( 313) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027397 k( 314) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027397 k( 315) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027397 k( 316) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027397 k( 317) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027397 k( 318) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027397 k( 319) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027397 k( 320) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027397 k( 321) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027397 k( 322) = ( 0.4558823 0.4558824 0.5882353), wk = 0.0027397 k( 323) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027397 k( 324) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027397 k( 325) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027397 k( 326) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027397 k( 327) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027397 k( 328) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027397 k( 329) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027397 k( 330) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027397 k( 331) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027397 k( 332) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027397 k( 333) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027397 k( 334) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027397 k( 335) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027397 k( 336) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027397 k( 337) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027397 k( 338) = ( 0.3970588 0.3970588 0.7058824), wk = 0.0027397 k( 339) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027397 k( 340) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027397 k( 341) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027397 k( 342) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027397 k( 343) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027397 k( 344) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027397 k( 345) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027397 k( 346) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027397 k( 347) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027397 k( 348) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027397 k( 349) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027397 k( 350) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027397 k( 351) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027397 k( 352) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027397 k( 353) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027397 k( 354) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027397 k( 355) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027397 k( 356) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027397 k( 357) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027397 k( 358) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027397 k( 359) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027397 k( 360) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027397 k( 361) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027397 k( 362) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027397 k( 363) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027397 k( 364) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027397 k( 365) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 Dense grid: 22219 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14841 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 26) NL pseudopotentials 0.03 Mb ( 40, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 465) G-vector shells 0.00 Mb ( 178) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 80, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./SiSn.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.0 secs Computing kpt #: 2 total cpu time spent up to now is 40.4 secs Computing kpt #: 3 total cpu time spent up to now is 40.6 secs Computing kpt #: 4 total cpu time spent up to now is 41.1 secs Computing kpt #: 5 total cpu time spent up to now is 41.4 secs Computing kpt #: 6 total cpu time spent up to now is 41.6 secs Computing kpt #: 7 total cpu time spent up to now is 41.9 secs Computing kpt #: 8 total cpu time spent up to now is 42.1 secs Computing kpt #: 9 total cpu time spent up to now is 42.4 secs Computing kpt #: 10 total cpu time spent up to now is 42.6 secs Computing kpt #: 11 total cpu time spent up to now is 42.9 secs Computing kpt #: 12 total cpu time spent up to now is 43.2 secs Computing kpt #: 13 total cpu time spent up to now is 43.5 secs Computing kpt #: 14 total cpu time spent up to now is 43.7 secs Computing kpt #: 15 total cpu time spent up to now is 44.0 secs Computing kpt #: 16 total cpu time spent up to now is 44.3 secs Computing kpt #: 17 total cpu time spent up to now is 44.6 secs Computing kpt #: 18 total cpu time spent up to now is 44.9 secs Computing kpt #: 19 total cpu time spent up to now is 45.2 secs Computing kpt #: 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49.7 secs Computing kpt #: 36 total cpu time spent up to now is 50.0 secs Computing kpt #: 37 total cpu time spent up to now is 50.3 secs Computing kpt #: 38 total cpu time spent up to now is 50.6 secs Computing kpt #: 39 total cpu time spent up to now is 50.9 secs Computing kpt #: 40 total cpu time spent up to now is 51.2 secs Computing kpt #: 41 total cpu time spent up to now is 51.5 secs Computing kpt #: 42 total cpu time spent up to now is 51.8 secs Computing kpt #: 43 total cpu time spent up to now is 52.3 secs Computing kpt #: 44 total cpu time spent up to now is 52.7 secs Computing kpt #: 45 total cpu time spent up to now is 53.1 secs Computing kpt #: 46 total cpu time spent up to now is 53.6 secs Computing kpt #: 47 total cpu time spent up to now is 54.0 secs Computing kpt #: 48 total cpu time spent up to now is 54.4 secs Computing kpt #: 49 total cpu time spent up to now is 54.7 secs Computing kpt #: 50 total cpu time spent up to now is 55.1 secs Computing kpt #: 51 total cpu time spent up to now is 55.7 secs Computing kpt #: 52 total cpu time spent up to now is 56.3 secs Computing kpt #: 53 total cpu time spent up to now is 56.7 secs Computing kpt #: 54 total cpu time spent up to now is 57.1 secs Computing kpt #: 55 total cpu time spent up to now is 57.6 secs Computing kpt #: 56 total cpu time spent up to now is 58.1 secs Computing kpt #: 57 total cpu time spent up to now is 58.5 secs Computing kpt #: 58 total cpu time spent up to now is 59.0 secs Computing kpt #: 59 total cpu time spent up to now is 59.4 secs Computing kpt #: 60 total cpu time spent up to now is 59.8 secs Computing kpt #: 61 total cpu time spent up to now is 60.2 secs Computing kpt #: 62 total cpu time spent up to now is 60.6 secs Computing kpt #: 63 total cpu time spent up to now is 61.0 secs Computing kpt #: 64 total cpu time spent up to now is 61.4 secs Computing kpt #: 65 total cpu time spent up to now is 61.8 secs Computing kpt #: 66 total cpu time spent up to now is 62.1 secs Computing kpt #: 67 total cpu time spent up to now is 62.5 secs Computing kpt #: 68 total cpu time spent up to now is 63.1 secs Computing kpt #: 69 total cpu time spent up to now is 63.5 secs Computing kpt #: 70 total cpu time spent up to now is 63.9 secs Computing kpt #: 71 total cpu time spent up to now is 64.5 secs Computing kpt #: 72 total cpu time spent up to now is 64.8 secs Computing kpt #: 73 total cpu time spent up to now is 65.2 secs Computing kpt #: 74 total cpu time spent up to now is 65.5 secs Computing kpt #: 75 total cpu time spent up to now is 65.9 secs Computing kpt #: 76 total cpu time spent up to now is 66.3 secs Computing kpt #: 77 total cpu time spent up to now is 66.5 secs Computing kpt #: 78 total cpu time spent up to now is 66.8 secs Computing kpt #: 79 total cpu time spent up to now is 67.1 secs Computing kpt #: 80 total cpu time spent up to now is 67.4 secs Computing kpt #: 81 total cpu time spent up to now is 67.7 secs Computing kpt #: 82 total cpu time spent up to now is 67.9 secs Computing kpt #: 83 total cpu time spent up to now is 68.2 secs Computing kpt #: 84 total cpu time spent up to now is 68.7 secs Computing kpt #: 85 total cpu time spent up to now is 69.0 secs Computing kpt #: 86 total cpu time spent up to now is 69.3 secs Computing kpt #: 87 total cpu time spent up to now is 69.7 secs Computing kpt #: 88 total cpu time spent up to now is 70.0 secs Computing kpt #: 89 total cpu time spent up to now is 70.4 secs Computing kpt #: 90 total cpu time spent up to now is 70.7 secs Computing kpt #: 91 total cpu time spent up to now is 71.0 secs Computing kpt #: 92 total cpu time spent up to now is 71.4 secs Computing kpt #: 93 total cpu time spent up to now is 71.9 secs Computing kpt #: 94 total cpu time spent up to now is 72.5 secs Computing kpt #: 95 total cpu time spent up to now is 72.9 secs Computing kpt #: 96 total cpu time spent up to now is 74.0 secs Computing kpt #: 97 total cpu time spent up to now is 74.3 secs Computing kpt #: 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Computing kpt #: 129 total cpu time spent up to now is 87.7 secs Computing kpt #: 130 total cpu time spent up to now is 88.2 secs Computing kpt #: 131 total cpu time spent up to now is 88.5 secs Computing kpt #: 132 total cpu time spent up to now is 88.8 secs Computing kpt #: 133 total cpu time spent up to now is 89.2 secs Computing kpt #: 134 total cpu time spent up to now is 89.5 secs Computing kpt #: 135 total cpu time spent up to now is 89.8 secs Computing kpt #: 136 total cpu time spent up to now is 90.1 secs Computing kpt #: 137 total cpu time spent up to now is 91.4 secs Computing kpt #: 138 total cpu time spent up to now is 91.7 secs Computing kpt #: 139 total cpu time spent up to now is 92.0 secs Computing kpt #: 140 total cpu time spent up to now is 92.3 secs Computing kpt #: 141 total cpu time spent up to now is 92.8 secs Computing kpt #: 142 total cpu time spent up to now is 93.4 secs Computing kpt #: 143 total cpu time spent up to now is 93.7 secs Computing kpt #: 144 total cpu time spent up to now is 94.1 secs Computing kpt #: 145 total cpu time spent up to now is 94.6 secs Computing kpt #: 146 total cpu time spent up to now is 95.0 secs Computing kpt #: 147 total cpu time spent up to now is 95.4 secs Computing kpt #: 148 total cpu time spent up to now is 95.8 secs Computing kpt #: 149 total cpu time spent up to now is 96.1 secs Computing kpt #: 150 total cpu time spent up to now is 96.4 secs Computing kpt #: 151 total cpu time spent up to now is 96.7 secs Computing kpt #: 152 total cpu time spent up to now is 97.0 secs Computing kpt #: 153 total cpu time spent up to now is 97.3 secs Computing kpt #: 154 total cpu time spent up to now is 97.6 secs Computing kpt #: 155 total cpu time spent up to now is 98.0 secs Computing kpt #: 156 total cpu time spent up to now is 98.4 secs Computing kpt #: 157 total cpu time spent up to now is 98.7 secs Computing kpt #: 158 total cpu time spent up to now is 99.0 secs Computing kpt #: 159 total cpu time spent up 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Computing kpt #: 190 total cpu time spent up to now is 108.4 secs Computing kpt #: 191 total cpu time spent up to now is 108.9 secs Computing kpt #: 192 total cpu time spent up to now is 109.9 secs Computing kpt #: 193 total cpu time spent up to now is 110.3 secs Computing kpt #: 194 total cpu time spent up to now is 110.9 secs Computing kpt #: 195 total cpu time spent up to now is 111.5 secs Computing kpt #: 196 total cpu time spent up to now is 112.0 secs Computing kpt #: 197 total cpu time spent up to now is 112.4 secs Computing kpt #: 198 total cpu time spent up to now is 113.1 secs Computing kpt #: 199 total cpu time spent up to now is 113.6 secs Computing kpt #: 200 total cpu time spent up to now is 113.9 secs Computing kpt #: 201 total cpu time spent up to now is 114.5 secs Computing kpt #: 202 total cpu time spent up to now is 114.9 secs Computing kpt #: 203 total cpu time spent up to now is 115.2 secs Computing kpt #: 204 total cpu time spent up to now is 115.5 secs Computing kpt #: 205 total cpu time spent up to now is 115.8 secs Computing kpt #: 206 total cpu time spent up to now is 116.1 secs Computing kpt #: 207 total cpu time spent up to now is 116.4 secs Computing kpt #: 208 total cpu time spent up to now is 116.7 secs Computing kpt #: 209 total cpu time spent up to now is 117.0 secs Computing kpt #: 210 total cpu time spent up to now is 117.3 secs Computing kpt #: 211 total cpu time spent up to now is 117.6 secs Computing kpt #: 212 total cpu time spent up to now is 117.9 secs Computing kpt #: 213 total cpu time spent up to now is 118.3 secs Computing kpt #: 214 total cpu time spent up to now is 118.6 secs Computing kpt #: 215 total cpu time spent up to now is 118.9 secs Computing kpt #: 216 total cpu time spent up to now is 119.4 secs Computing kpt #: 217 total cpu time spent up to now is 119.7 secs Computing kpt #: 218 total cpu time spent up to now is 120.0 secs Computing kpt #: 219 total cpu time spent up to now is 120.4 secs Computing kpt #: 220 total cpu time spent up to now is 120.7 secs Computing kpt #: 221 total cpu time spent up to now is 121.2 secs Computing kpt #: 222 total cpu time spent up to now is 121.5 secs Computing kpt #: 223 total cpu time spent up to now is 121.9 secs Computing kpt #: 224 total cpu time spent up to now is 122.2 secs Computing kpt #: 225 total cpu time spent up to now is 122.6 secs Computing kpt #: 226 total cpu time spent up to now is 123.0 secs Computing kpt #: 227 total cpu time spent up to now is 123.5 secs Computing kpt #: 228 total cpu time spent up to now is 123.9 secs Computing kpt #: 229 total cpu time spent up to now is 124.2 secs Computing kpt #: 230 total cpu time spent up to now is 124.7 secs Computing kpt #: 231 total cpu time spent up to now is 125.2 secs Computing kpt #: 232 total cpu time spent up to now is 125.6 secs Computing kpt #: 233 total cpu time spent up to now is 126.0 secs Computing kpt #: 234 total cpu time spent up to now is 126.3 secs Computing kpt #: 235 total cpu time spent up to now is 126.6 secs Computing kpt #: 236 total cpu time spent up to now is 126.9 secs Computing kpt #: 237 total cpu time spent up to now is 127.2 secs Computing kpt #: 238 total cpu time spent up to now is 127.5 secs Computing kpt #: 239 total cpu time spent up to now is 127.9 secs Computing kpt #: 240 total cpu time spent up to now is 128.2 secs Computing kpt #: 241 total cpu time spent up to now is 128.6 secs Computing kpt #: 242 total cpu time spent up to now is 128.9 secs Computing kpt #: 243 total cpu time spent up to now is 129.6 secs Computing kpt #: 244 total cpu time spent up to now is 130.1 secs Computing kpt #: 245 total cpu time spent up to now is 130.5 secs Computing kpt #: 246 total cpu time spent up to now is 131.8 secs Computing kpt #: 247 total cpu time spent up to now is 134.0 secs Computing kpt #: 248 total cpu time spent up to now is 134.5 secs Computing kpt #: 249 total cpu time spent up to now is 134.8 secs Computing kpt #: 250 total cpu time spent up to now is 135.2 secs Computing kpt #: 251 total cpu time spent up to now is 135.5 secs Computing kpt #: 252 total cpu time spent up to now is 135.9 secs Computing kpt #: 253 total cpu time spent up to now is 136.2 secs Computing kpt #: 254 total cpu time spent up to now is 136.5 secs Computing kpt #: 255 total cpu time spent up to now is 136.8 secs Computing kpt #: 256 total cpu time spent up to now is 137.1 secs Computing kpt #: 257 total cpu time spent up to now is 137.4 secs Computing kpt #: 258 total cpu time spent up to now is 137.7 secs Computing kpt #: 259 total cpu time spent up to now is 138.0 secs Computing kpt #: 260 total cpu time spent up to now is 138.3 secs Computing kpt #: 261 total cpu time spent up to now is 138.6 secs Computing kpt #: 262 total cpu time spent up to now is 139.0 secs Computing kpt #: 263 total cpu time spent up to now is 139.4 secs Computing kpt #: 264 total cpu time spent up to now is 139.7 secs Computing kpt #: 265 total cpu time spent up to now is 140.0 secs Computing kpt #: 266 total cpu time spent up to now is 140.3 secs Computing kpt #: 267 total cpu time spent up to now is 140.6 secs Computing kpt #: 268 total cpu time spent up to now is 141.0 secs Computing kpt #: 269 total cpu time spent up to now is 141.3 secs Computing kpt #: 270 total cpu time spent up to now is 141.6 secs Computing kpt #: 271 total cpu time spent up to now is 142.1 secs Computing kpt #: 272 total cpu time spent up to now is 142.5 secs Computing kpt #: 273 total cpu time spent up to now is 142.9 secs Computing kpt #: 274 total cpu time spent up to now is 143.3 secs Computing kpt #: 275 total cpu time spent up to now is 143.6 secs Computing kpt #: 276 total cpu time spent up to now is 143.9 secs Computing kpt #: 277 total cpu time spent up to now is 144.2 secs Computing kpt #: 278 total cpu time spent up to now is 144.5 secs Computing kpt #: 279 total cpu time spent up to now is 144.8 secs Computing kpt #: 280 total cpu time spent up to now is 145.1 secs Computing kpt #: 281 total cpu time spent up to now is 145.5 secs Computing kpt #: 282 total cpu time spent up to now is 145.9 secs Computing kpt #: 283 total cpu time spent up to now is 146.3 secs Computing kpt #: 284 total cpu time spent up to now is 146.8 secs Computing kpt #: 285 total cpu time spent up to now is 147.3 secs Computing kpt #: 286 total cpu time spent up to now is 147.7 secs Computing kpt #: 287 total cpu time spent up to now is 148.1 secs Computing kpt #: 288 total cpu time spent up to now is 148.4 secs Computing kpt #: 289 total cpu time spent up to now is 148.8 secs Computing kpt #: 290 total cpu time spent up to now is 149.2 secs Computing kpt #: 291 total cpu time spent up to now is 149.5 secs Computing kpt #: 292 total cpu time spent up to now is 149.9 secs Computing kpt #: 293 total cpu time spent up to now is 150.3 secs Computing kpt #: 294 total cpu time spent up to now is 150.8 secs Computing kpt #: 295 total cpu time spent up to now is 151.3 secs Computing kpt #: 296 total cpu time spent up to now is 151.8 secs Computing kpt #: 297 total cpu time spent up to now is 152.3 secs Computing kpt #: 298 total cpu time spent up to now is 152.7 secs Computing kpt #: 299 total cpu time spent up to now is 153.0 secs Computing kpt #: 300 total cpu time spent up to now is 153.4 secs Computing kpt #: 301 total cpu time spent up to now is 153.9 secs Computing kpt #: 302 total cpu time spent up to now is 154.2 secs Computing kpt #: 303 total cpu time spent up to now is 154.7 secs Computing kpt #: 304 total cpu time spent up to now is 155.1 secs Computing kpt #: 305 total cpu time spent up to now is 155.4 secs Computing kpt #: 306 total cpu time spent up to now is 155.7 secs Computing kpt #: 307 total cpu time spent up to now is 156.0 secs Computing kpt #: 308 total cpu time spent up to now is 156.3 secs Computing kpt #: 309 total cpu time spent up to now is 156.5 secs Computing kpt #: 310 total cpu time spent up to now is 156.8 secs Computing kpt #: 311 total cpu time spent up to now is 157.2 secs Computing kpt #: 312 total cpu time spent up to now is 157.6 secs Computing kpt #: 313 total cpu time spent up to now is 157.9 secs Computing kpt #: 314 total cpu time spent up to now is 158.2 secs Computing kpt #: 315 total cpu time spent up to now is 158.6 secs Computing kpt #: 316 total cpu time spent up to now is 159.1 secs Computing kpt #: 317 total cpu time spent up to now is 159.5 secs Computing kpt #: 318 total cpu time spent up to now is 159.9 secs Computing kpt #: 319 total cpu time spent up to now is 160.3 secs Computing kpt #: 320 total cpu time spent up to now is 160.7 secs Computing kpt #: 321 total cpu time spent up to now is 161.1 secs Computing kpt #: 322 total cpu time spent up to now is 161.4 secs Computing kpt #: 323 total cpu time spent up to now is 161.7 secs Computing kpt #: 324 total cpu time spent up to now is 162.1 secs Computing kpt #: 325 total cpu time spent up to now is 162.4 secs Computing kpt #: 326 total cpu time spent up to now is 162.8 secs Computing kpt #: 327 total cpu time spent up to now is 163.1 secs Computing kpt #: 328 total cpu time spent up to now is 163.5 secs Computing kpt #: 329 total cpu time spent up to now is 163.9 secs Computing kpt #: 330 total cpu time spent up to now is 164.2 secs Computing kpt #: 331 total cpu time spent up to now is 164.6 secs Computing kpt #: 332 total cpu time spent up to now is 165.0 secs Computing kpt #: 333 total cpu time spent up to now is 165.3 secs Computing kpt #: 334 total cpu time spent up to now is 165.7 secs Computing kpt #: 335 total cpu time spent up to now is 166.0 secs Computing kpt #: 336 total cpu time spent up to now is 166.4 secs Computing kpt #: 337 total cpu time spent up to now is 166.8 secs Computing kpt #: 338 total cpu time spent up to now is 167.1 secs Computing kpt #: 339 total cpu time spent up to now is 167.5 secs Computing kpt #: 340 total cpu time spent up to now is 167.8 secs Computing kpt #: 341 total cpu time spent up to now is 168.2 secs Computing kpt #: 342 total cpu time spent up to now is 168.5 secs Computing kpt #: 343 total cpu time spent up to now is 169.2 secs Computing kpt #: 344 total cpu time spent up to now is 169.7 secs Computing kpt #: 345 total cpu time spent up to now is 170.6 secs Computing kpt #: 346 total cpu time spent up to now is 171.0 secs Computing kpt #: 347 total cpu time spent up to now is 171.6 secs Computing kpt #: 348 total cpu time spent up to now is 172.3 secs Computing kpt #: 349 total cpu time spent up to now is 173.2 secs Computing kpt #: 350 total cpu time spent up to now is 173.7 secs Computing kpt #: 351 total cpu time spent up to now is 174.1 secs Computing kpt #: 352 total cpu time spent up to now is 174.5 secs Computing kpt #: 353 total cpu time spent up to now is 174.8 secs Computing kpt #: 354 total cpu time spent up to now is 175.2 secs Computing kpt #: 355 total cpu time spent up to now is 175.6 secs Computing kpt #: 356 total cpu time spent up to now is 176.0 secs Computing kpt #: 357 total cpu time spent up to now is 176.5 secs Computing kpt #: 358 total cpu time spent up to now is 176.8 secs Computing kpt #: 359 total cpu time spent up to now is 177.3 secs Computing kpt #: 360 total cpu time spent up to now is 177.9 secs Computing kpt #: 361 total cpu time spent up to now is 178.4 secs Computing kpt #: 362 total cpu time spent up to now is 179.0 secs Computing kpt #: 363 total cpu time spent up to now is 179.4 secs Computing kpt #: 364 total cpu time spent up to now is 179.8 secs Computing kpt #: 365 total cpu time spent up to now is 180.2 secs ethr = 5.56E-11, avg # of iterations = 19.6 total cpu time spent up to now is 180.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -13.4711 -13.4711 -13.4711 -13.4711 -12.4730 -12.4730 -12.4276 -12.4276 -12.4276 -12.4276 -3.2938 -3.2938 8.3847 8.3847 8.7189 8.7189 8.7189 8.7189 10.0784 10.0784 10.6823 10.6823 11.0048 11.0048 11.0048 11.0048 k = 0.0091-0.0052 0.0074 ( 1837 PWs) bands (ev): -13.4712 -13.4712 -13.4711 -13.4711 -12.4729 -12.4729 -12.4276 -12.4276 -12.4275 -12.4275 -3.2925 -3.2925 8.3747 8.3747 8.7033 8.7033 8.7117 8.7117 10.0961 10.0961 10.6870 10.6870 11.0050 11.0050 11.0133 11.0133 k = 0.0182-0.0105 0.0148 ( 1849 PWs) bands (ev): -13.4712 -13.4712 -13.4710 -13.4710 -12.4729 -12.4729 -12.4277 -12.4277 -12.4274 -12.4274 -3.2884 -3.2884 8.3447 8.3447 8.6595 8.6595 8.6904 8.6904 10.1466 10.1466 10.6993 10.6993 11.0070 11.0070 11.0386 11.0386 k = 0.0273-0.0157 0.0223 ( 1857 PWs) bands (ev): -13.4712 -13.4712 -13.4709 -13.4709 -12.4728 -12.4728 -12.4277 -12.4277 -12.4273 -12.4273 -3.2817 -3.2817 8.2946 8.2946 8.5946 8.5946 8.6561 8.6561 10.2236 10.2236 10.7144 10.7144 11.0150 11.0150 11.0798 11.0798 k = 0.0364-0.0210 0.0297 ( 1861 PWs) bands (ev): -13.4712 -13.4712 -13.4708 -13.4708 -12.4727 -12.4727 -12.4277 -12.4277 -12.4272 -12.4272 -3.2723 -3.2723 8.2243 8.2243 8.5170 8.5170 8.6100 8.6100 10.3199 10.3199 10.7249 10.7249 11.0356 11.0356 11.1355 11.1355 k = 0.0455-0.0262 0.0371 ( 1861 PWs) bands (ev): -13.4712 -13.4712 -13.4706 -13.4706 -12.4726 -12.4726 -12.4278 -12.4278 -12.4271 -12.4271 -3.2602 -3.2602 8.1347 8.1347 8.4332 8.4332 8.5539 8.5539 10.4295 10.4295 10.7235 10.7235 11.0748 11.0748 11.2042 11.2042 k = 0.0545-0.0315 0.0445 ( 1860 PWs) bands (ev): -13.4712 -13.4712 -13.4705 -13.4705 -12.4725 -12.4725 -12.4277 -12.4277 -12.4270 -12.4270 -3.2455 -3.2455 8.0280 8.0280 8.3471 8.3471 8.4893 8.4893 10.5468 10.5468 10.7083 10.7083 11.1341 11.1341 11.2843 11.2843 k = 0.0636-0.0367 0.0520 ( 1860 PWs) bands (ev): -13.4712 -13.4712 -13.4703 -13.4703 -12.4723 -12.4723 -12.4277 -12.4277 -12.4269 -12.4269 -3.2281 -3.2281 7.9074 7.9074 8.2599 8.2599 8.4179 8.4179 10.6539 10.6539 10.6960 10.6960 11.2106 11.2106 11.3743 11.3743 k = 0.0727-0.0420 0.0594 ( 1860 PWs) bands (ev): -13.4712 -13.4712 -13.4701 -13.4701 -12.4721 -12.4721 -12.4277 -12.4277 -12.4267 -12.4267 -3.2079 -3.2079 7.7765 7.7765 8.1719 8.1719 8.3410 8.3410 10.6351 10.6351 10.8026 10.8026 11.3006 11.3006 11.4726 11.4726 k = 0.0818-0.0472 0.0668 ( 1852 PWs) bands (ev): -13.4711 -13.4711 -13.4698 -13.4698 -12.4718 -12.4718 -12.4276 -12.4276 -12.4266 -12.4266 -3.1852 -3.1852 7.6379 7.6379 8.0829 8.0829 8.2600 8.2600 10.5905 10.5905 10.9282 10.9282 11.4008 11.4008 11.5782 11.5782 k = 0.0909-0.0525 0.0742 ( 1852 PWs) bands (ev): -13.4711 -13.4711 -13.4696 -13.4696 -12.4716 -12.4716 -12.4276 -12.4276 -12.4264 -12.4264 -3.1597 -3.1597 7.4938 7.4938 7.9930 7.9930 8.1757 8.1757 10.5398 10.5398 11.0535 11.0535 11.5089 11.5089 11.6899 11.6899 k = 0.1000-0.0577 0.0816 ( 1852 PWs) bands (ev): -13.4710 -13.4710 -13.4693 -13.4693 -12.4713 -12.4713 -12.4275 -12.4275 -12.4262 -12.4262 -3.1316 -3.1316 7.3455 7.3455 7.9023 7.9023 8.0892 8.0892 10.4848 10.4848 11.1759 11.1759 11.6233 11.6233 11.8069 11.8069 k = 0.1091-0.0630 0.0891 ( 1852 PWs) bands (ev): -13.4710 -13.4710 -13.4690 -13.4690 -12.4711 -12.4711 -12.4274 -12.4274 -12.4260 -12.4260 -3.1008 -3.1008 7.1942 7.1942 7.8111 7.8111 8.0010 8.0010 10.4268 10.4268 11.2938 11.2938 11.7426 11.7426 11.9284 11.9284 k = 0.1182-0.0682 0.0965 ( 1856 PWs) bands (ev): -13.4709 -13.4709 -13.4687 -13.4687 -12.4708 -12.4708 -12.4273 -12.4273 -12.4258 -12.4258 -3.0674 -3.0674 7.0406 7.0406 7.7197 7.7197 7.9119 7.9119 10.3666 10.3666 11.4050 11.4050 11.8658 11.8658 12.0538 12.0538 k = 0.1273-0.0735 0.1039 ( 1864 PWs) bands (ev): -13.4709 -13.4709 -13.4683 -13.4683 -12.4705 -12.4705 -12.4272 -12.4272 -12.4256 -12.4256 -3.0313 -3.0313 6.8851 6.8851 7.6284 7.6284 7.8223 7.8223 10.3049 10.3049 11.5075 11.5075 11.9922 11.9922 12.1826 12.1826 k = 0.1364-0.0787 0.1113 ( 1864 PWs) bands (ev): -13.4708 -13.4708 -13.4680 -13.4680 -12.4701 -12.4701 -12.4270 -12.4270 -12.4254 -12.4254 -2.9925 -2.9925 6.7283 6.7283 7.5374 7.5374 7.7327 7.7327 10.2422 10.2422 11.5987 11.5987 12.1213 12.1213 12.3144 12.3144 k = 0.1455-0.0840 0.1188 ( 1872 PWs) bands (ev): -13.4708 -13.4708 -13.4676 -13.4676 -12.4698 -12.4698 -12.4269 -12.4269 -12.4252 -12.4252 -2.9512 -2.9512 6.5704 6.5704 7.4470 7.4470 7.6433 7.6433 10.1792 10.1792 11.6761 11.6761 12.2529 12.2529 12.4487 12.4487 k = 0.1545-0.0892 0.1262 ( 1868 PWs) bands (ev): -13.4707 -13.4707 -13.4672 -13.4672 -12.4695 -12.4695 -12.4267 -12.4267 -12.4249 -12.4249 -2.9072 -2.9072 6.4116 6.4116 7.3574 7.3574 7.5545 7.5545 10.1161 10.1161 11.7371 11.7371 12.3865 12.3865 12.5853 12.5853 k = 0.1636-0.0945 0.1336 ( 1860 PWs) bands (ev): -13.4706 -13.4706 -13.4668 -13.4668 -12.4691 -12.4691 -12.4266 -12.4266 -12.4246 -12.4246 -2.8605 -2.8605 6.2522 6.2522 7.2689 7.2689 7.4665 7.4665 10.0534 10.0534 11.7794 11.7794 12.5223 12.5223 12.7239 12.7239 k = 0.1727-0.0997 0.1410 ( 1856 PWs) bands (ev): -13.4706 -13.4706 -13.4664 -13.4664 -12.4688 -12.4688 -12.4264 -12.4264 -12.4243 -12.4243 -2.8112 -2.8112 6.0922 6.0922 7.1815 7.1815 7.3796 7.3796 9.9913 9.9913 11.8016 11.8016 12.6599 12.6599 12.8642 12.8642 k = 0.1818-0.1050 0.1485 ( 1856 PWs) bands (ev): -13.4705 -13.4705 -13.4660 -13.4660 -12.4685 -12.4685 -12.4262 -12.4262 -12.4240 -12.4240 -2.7594 -2.7594 5.9318 5.9318 7.0955 7.0955 7.2939 7.2939 9.9301 9.9301 11.8031 11.8031 12.7992 12.7992 13.0061 13.0061 k = 0.1909-0.1102 0.1559 ( 1856 PWs) bands (ev): -13.4704 -13.4704 -13.4655 -13.4655 -12.4681 -12.4681 -12.4261 -12.4261 -12.4237 -12.4237 -2.7049 -2.7049 5.7712 5.7712 7.0110 7.0110 7.2096 7.2096 9.8702 9.8702 11.7847 11.7847 12.9403 12.9403 13.1495 13.1495 k = 0.2000-0.1155 0.1633 ( 1868 PWs) bands (ev): -13.4704 -13.4704 -13.4651 -13.4651 -12.4678 -12.4678 -12.4259 -12.4259 -12.4233 -12.4233 -2.6478 -2.6478 5.6103 5.6103 6.9281 6.9281 7.1269 7.1269 9.8115 9.8115 11.7479 11.7479 13.0828 13.0828 13.2940 13.2940 k = 0.2091-0.1207 0.1707 ( 1860 PWs) bands (ev): -13.4703 -13.4703 -13.4646 -13.4646 -12.4674 -12.4674 -12.4257 -12.4257 -12.4229 -12.4229 -2.5882 -2.5882 5.4493 5.4493 6.8469 6.8469 7.0458 7.0458 9.7545 9.7545 11.6952 11.6952 13.2267 13.2267 13.4398 13.4398 k = 0.2182-0.1260 0.1781 ( 1860 PWs) bands (ev): -13.4702 -13.4702 -13.4642 -13.4642 -12.4671 -12.4671 -12.4255 -12.4255 -12.4225 -12.4225 -2.5259 -2.5259 5.2882 5.2882 6.7676 6.7676 6.9665 6.9665 9.6991 9.6991 11.6293 11.6293 13.3719 13.3719 13.5865 13.5865 k = 0.2273-0.1312 0.1856 ( 1860 PWs) bands (ev): -13.4701 -13.4701 -13.4637 -13.4637 -12.4668 -12.4668 -12.4253 -12.4253 -12.4221 -12.4221 -2.4611 -2.4611 5.1271 5.1271 6.6902 6.6902 6.8891 6.8891 9.6456 9.6456 11.5527 11.5527 13.5181 13.5181 13.7341 13.7341 k = 0.2364-0.1365 0.1930 ( 1868 PWs) bands (ev): -13.4701 -13.4701 -13.4632 -13.4632 -12.4665 -12.4665 -12.4252 -12.4252 -12.4217 -12.4217 -2.3938 -2.3938 4.9661 4.9661 6.6147 6.6147 6.8136 6.8136 9.5941 9.5941 11.4679 11.4679 13.6653 13.6653 13.8826 13.8826 k = 0.2455-0.1417 0.2004 ( 1876 PWs) bands (ev): -13.4700 -13.4700 -13.4628 -13.4628 -12.4662 -12.4662 -12.4250 -12.4250 -12.4212 -12.4212 -2.3239 -2.3239 4.8052 4.8052 6.5413 6.5413 6.7401 6.7401 9.5447 9.5447 11.3771 11.3771 13.8134 13.8134 14.0318 14.0318 k = 0.2545-0.1470 0.2078 ( 1876 PWs) bands (ev): -13.4699 -13.4699 -13.4623 -13.4623 -12.4659 -12.4659 -12.4248 -12.4248 -12.4207 -12.4207 -2.2515 -2.2515 4.6445 4.6445 6.4701 6.4701 6.6688 6.6688 9.4975 9.4975 11.2820 11.2820 13.9623 13.9623 14.1817 14.1817 k = 0.2636-0.1522 0.2153 ( 1856 PWs) bands (ev): -13.4699 -13.4699 -13.4618 -13.4618 -12.4657 -12.4657 -12.4247 -12.4247 -12.4202 -12.4202 -2.1766 -2.1766 4.4841 4.4841 6.4010 6.4010 6.5996 6.5996 9.4526 9.4526 11.1841 11.1841 14.1119 14.1119 14.3323 14.3323 k = 0.2727-0.1575 0.2227 ( 1856 PWs) bands (ev): -13.4698 -13.4698 -13.4614 -13.4614 -12.4654 -12.4654 -12.4245 -12.4245 -12.4197 -12.4197 -2.0992 -2.0992 4.3239 4.3239 6.3342 6.3342 6.5327 6.5327 9.4101 9.4101 11.0847 11.0847 14.2621 14.2621 14.4835 14.4835 k = 0.2818-0.1627 0.2301 ( 1856 PWs) bands (ev): -13.4697 -13.4697 -13.4609 -13.4609 -12.4652 -12.4652 -12.4243 -12.4243 -12.4191 -12.4191 -2.0193 -2.0193 4.1642 4.1642 6.2697 6.2697 6.4680 6.4680 9.3700 9.3700 10.9847 10.9847 14.4129 14.4129 14.6351 14.6351 k = 0.2909-0.1680 0.2375 ( 1860 PWs) bands (ev): -13.4696 -13.4696 -13.4605 -13.4605 -12.4650 -12.4650 -12.4242 -12.4242 -12.4186 -12.4186 -1.9369 -1.9369 4.0048 4.0048 6.2075 6.2075 6.4057 6.4057 9.3324 9.3324 10.8848 10.8848 14.5642 14.5642 14.7873 14.7873 k = 0.3000-0.1732 0.2449 ( 1860 PWs) bands (ev): -13.4696 -13.4696 -13.4601 -13.4601 -12.4647 -12.4647 -12.4240 -12.4240 -12.4181 -12.4181 -1.8521 -1.8521 3.8459 3.8459 6.1477 6.1477 6.3457 6.3457 9.2974 9.2974 10.7858 10.7858 14.7159 14.7159 14.9399 14.9399 k = 0.3091-0.1785 0.2524 ( 1860 PWs) bands (ev): -13.4695 -13.4695 -13.4596 -13.4596 -12.4645 -12.4645 -12.4239 -12.4239 -12.4175 -12.4175 -1.7649 -1.7649 3.6875 3.6875 6.0903 6.0903 6.2882 6.2882 9.2650 9.2650 10.6881 10.6881 14.8679 14.8679 15.0930 15.0930 k = 0.3182-0.1837 0.2598 ( 1864 PWs) bands (ev): -13.4695 -13.4695 -13.4592 -13.4592 -12.4644 -12.4644 -12.4237 -12.4237 -12.4170 -12.4170 -1.6752 -1.6752 3.5298 3.5298 6.0354 6.0354 6.2331 6.2331 9.2353 9.2353 10.5922 10.5922 15.0203 15.0203 15.2463 15.2463 k = 0.3273-0.1890 0.2672 ( 1864 PWs) bands (ev): -13.4694 -13.4694 -13.4588 -13.4588 -12.4642 -12.4642 -12.4236 -12.4236 -12.4164 -12.4164 -1.5832 -1.5832 3.3726 3.3726 5.9829 5.9829 6.1805 6.1805 9.2083 9.2083 10.4983 10.4983 15.1728 15.1728 15.4000 15.4000 k = 0.3364-0.1942 0.2746 ( 1864 PWs) bands (ev): -13.4693 -13.4693 -13.4584 -13.4584 -12.4640 -12.4640 -12.4235 -12.4235 -12.4159 -12.4159 -1.4888 -1.4888 3.2162 3.2162 5.9330 5.9330 6.1304 6.1304 9.1841 9.1841 10.4069 10.4069 15.3255 15.3255 15.5539 15.5539 k = 0.3455-0.1994 0.2821 ( 1856 PWs) bands (ev): -13.4693 -13.4693 -13.4580 -13.4580 -12.4639 -12.4639 -12.4233 -12.4233 -12.4154 -12.4154 -1.3921 -1.3921 3.0606 3.0606 5.8856 5.8856 6.0829 6.0829 9.1626 9.1626 10.3180 10.3180 15.4782 15.4782 15.7080 15.7080 k = 0.3545-0.2047 0.2895 ( 1852 PWs) bands (ev): -13.4692 -13.4692 -13.4577 -13.4577 -12.4637 -12.4637 -12.4232 -12.4232 -12.4148 -12.4148 -1.2930 -1.2930 2.9058 2.9058 5.8408 5.8408 6.0380 6.0380 9.1440 9.1440 10.2319 10.2319 15.6308 15.6308 15.8622 15.8622 k = 0.3636-0.2099 0.2969 ( 1852 PWs) bands (ev): -13.4692 -13.4692 -13.4573 -13.4573 -12.4636 -12.4636 -12.4231 -12.4231 -12.4143 -12.4143 -1.1916 -1.1916 2.7518 2.7518 5.7987 5.7987 5.9956 5.9956 9.1282 9.1282 10.1488 10.1488 15.7831 15.7831 16.0163 16.0163 k = 0.3727-0.2152 0.3043 ( 1852 PWs) bands (ev): -13.4691 -13.4691 -13.4570 -13.4570 -12.4635 -12.4635 -12.4230 -12.4230 -12.4138 -12.4138 -1.0880 -1.0880 2.5988 2.5988 5.7591 5.7591 5.9559 5.9559 9.1152 9.1152 10.0687 10.0687 15.9349 15.9349 16.1702 16.1702 k = 0.3818-0.2204 0.3118 ( 1868 PWs) bands (ev): -13.4691 -13.4691 -13.4567 -13.4567 -12.4634 -12.4634 -12.4229 -12.4229 -12.4134 -12.4134 -0.9822 -0.9822 2.4469 2.4469 5.7222 5.7222 5.9189 5.9189 9.1052 9.1052 9.9917 9.9917 16.0860 16.0860 16.3237 16.3237 k = 0.3909-0.2257 0.3192 ( 1868 PWs) bands (ev): -13.4690 -13.4690 -13.4564 -13.4564 -12.4633 -12.4633 -12.4228 -12.4228 -12.4129 -12.4129 -0.8741 -0.8741 2.2960 2.2960 5.6879 5.6879 5.8845 5.8845 9.0980 9.0980 9.9180 9.9180 16.2361 16.2361 16.4766 16.4766 k = 0.4000-0.2309 0.3266 ( 1868 PWs) bands (ev): -13.4690 -13.4690 -13.4561 -13.4561 -12.4632 -12.4632 -12.4227 -12.4227 -12.4125 -12.4125 -0.7638 -0.7638 2.1462 2.1462 5.6563 5.6563 5.8528 5.8528 9.0938 9.0938 9.8477 9.8477 16.3847 16.3847 16.6284 16.6284 k = 0.4091-0.2362 0.3340 ( 1868 PWs) bands (ev): -13.4690 -13.4690 -13.4559 -13.4559 -12.4632 -12.4632 -12.4226 -12.4226 -12.4121 -12.4121 -0.6514 -0.6514 1.9976 1.9976 5.6274 5.6274 5.8238 5.8238 9.0924 9.0924 9.7808 9.7808 16.5312 16.5312 16.7787 16.7787 k = 0.4182-0.2414 0.3414 ( 1844 PWs) bands (ev): -13.4689 -13.4689 -13.4556 -13.4556 -12.4631 -12.4631 -12.4226 -12.4226 -12.4118 -12.4118 -0.5369 -0.5369 1.8503 1.8503 5.6013 5.6013 5.7975 5.7975 9.0939 9.0939 9.7174 9.7174 16.6750 16.6750 16.9269 16.9269 k = 0.4273-0.2467 0.3489 ( 1844 PWs) bands (ev): -13.4689 -13.4689 -13.4554 -13.4554 -12.4630 -12.4630 -12.4225 -12.4225 -12.4114 -12.4114 -0.4203 -0.4203 1.7043 1.7043 5.5778 5.5778 5.7739 5.7739 9.0982 9.0982 9.6575 9.6575 16.8151 16.8151 17.0721 17.0721 k = 0.4364-0.2519 0.3563 ( 1836 PWs) bands (ev): -13.4689 -13.4689 -13.4553 -13.4553 -12.4630 -12.4630 -12.4224 -12.4224 -12.4111 -12.4111 -0.3017 -0.3017 1.5596 1.5596 5.5571 5.5571 5.7531 5.7531 9.1053 9.1053 9.6014 9.6014 16.9501 16.9501 17.2130 17.2130 k = 0.4455-0.2572 0.3637 ( 1836 PWs) bands (ev): -13.4689 -13.4689 -13.4551 -13.4551 -12.4630 -12.4630 -12.4224 -12.4224 -12.4109 -12.4109 -0.1812 -0.1812 1.4165 1.4165 5.5391 5.5391 5.7351 5.7351 9.1150 9.1150 9.5492 9.5492 17.0781 17.0781 17.3480 17.3480 k = 0.4545-0.2624 0.3711 ( 1836 PWs) bands (ev): -13.4688 -13.4688 -13.4550 -13.4550 -12.4629 -12.4629 -12.4223 -12.4223 -12.4107 -12.4107 -0.0587 -0.0587 1.2749 1.2749 5.5239 5.5239 5.7198 5.7198 9.1270 9.1270 9.5011 9.5011 17.1970 17.1970 17.4746 17.4746 k = 0.4636-0.2677 0.3786 ( 1840 PWs) bands (ev): -13.4688 -13.4688 -13.4548 -13.4548 -12.4629 -12.4629 -12.4223 -12.4223 -12.4105 -12.4105 0.0655 0.0655 1.1350 1.1350 5.5114 5.5114 5.7073 5.7073 9.1408 9.1408 9.4577 9.4577 17.3035 17.3035 17.5896 17.5896 k = 0.4727-0.2729 0.3860 ( 1856 PWs) bands (ev): -13.4688 -13.4688 -13.4548 -13.4548 -12.4629 -12.4629 -12.4223 -12.4223 -12.4103 -12.4103 0.1912 0.1912 0.9971 0.9971 5.5017 5.5017 5.6975 5.6975 9.1558 9.1558 9.4197 9.4197 17.3938 17.3938 17.6886 17.6886 k = 0.4818-0.2782 0.3934 ( 1856 PWs) bands (ev): -13.4688 -13.4688 -13.4547 -13.4547 -12.4629 -12.4629 -12.4223 -12.4223 -12.4102 -12.4102 0.3179 0.3179 0.8617 0.8617 5.4948 5.4948 5.6906 5.6906 9.1703 9.1703 9.3888 9.3888 17.4632 17.4632 17.7660 17.7660 k = 0.4909-0.2834 0.4008 ( 1868 PWs) bands (ev): -13.4688 -13.4688 -13.4547 -13.4547 -12.4628 -12.4628 -12.4223 -12.4223 -12.4102 -12.4102 0.4429 0.4429 0.7314 0.7314 5.4906 5.4906 5.6864 5.6864 9.1816 9.1816 9.3676 9.3676 17.5073 17.5073 17.8159 17.8159 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -13.4688 -13.4688 -13.4546 -13.4546 -12.4628 -12.4628 -12.4222 -12.4222 -12.4102 -12.4102 0.5306 0.5306 0.6420 0.6420 5.4892 5.4892 5.6850 5.6850 9.1860 9.1860 9.3599 9.3599 17.5225 17.5225 17.8332 17.8332 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -13.4688 -13.4688 -13.4546 -13.4546 -12.4628 -12.4628 -12.4222 -12.4222 -12.4102 -12.4102 0.5306 0.5306 0.6420 0.6420 5.4892 5.4892 5.6850 5.6850 9.1860 9.1860 9.3599 9.3599 17.5225 17.5225 17.8332 17.8332 k = 0.5000-0.2784 0.4155 ( 1868 PWs) bands (ev): -13.4690 -13.4686 -13.4547 -13.4546 -12.4634 -12.4623 -12.4224 -12.4221 -12.4104 -12.4100 0.5292 0.5329 0.6422 0.6424 5.4783 5.4935 5.6813 5.6816 9.1875 9.1983 9.3665 9.3665 17.5012 17.5160 17.8119 17.8179 k = 0.5000-0.2681 0.4228 ( 1854 PWs) bands (ev): -13.4693 -13.4683 -13.4548 -13.4545 -12.4638 -12.4618 -12.4225 -12.4220 -12.4107 -12.4098 0.5286 0.5361 0.6429 0.6435 5.4608 5.4911 5.6707 5.6712 9.2029 9.2244 9.3862 9.3862 17.4524 17.4818 17.7561 17.7673 k = 0.5000-0.2577 0.4301 ( 1850 PWs) bands (ev): -13.4695 -13.4681 -13.4549 -13.4544 -12.4643 -12.4612 -12.4226 -12.4219 -12.4110 -12.4097 0.5290 0.5401 0.6443 0.6451 5.4370 5.4822 5.6535 5.6540 9.2319 9.2637 9.4187 9.4187 17.3774 17.4205 17.6695 17.6852 k = 0.5000-0.2474 0.4374 ( 1846 PWs) bands (ev): -13.4697 -13.4678 -13.4550 -13.4543 -12.4647 -12.4606 -12.4227 -12.4217 -12.4113 -12.4096 0.5302 0.5450 0.6463 0.6474 5.4074 5.4672 5.6303 5.6305 9.2741 9.3157 9.4636 9.4637 17.2781 17.3336 17.5570 17.5766 k = 0.5000-0.2371 0.4447 ( 1842 PWs) bands (ev): -13.4699 -13.4675 -13.4552 -13.4542 -12.4651 -12.4599 -12.4228 -12.4216 -12.4117 -12.4095 0.5322 0.5508 0.6489 0.6502 5.3726 5.4466 5.6012 5.6016 9.3289 9.3799 9.5203 9.5208 17.1574 17.2232 17.4231 17.4464 k = 0.5000-0.2268 0.4520 ( 1840 PWs) bands (ev): -13.4701 -13.4673 -13.4553 -13.4542 -12.4655 -12.4593 -12.4228 -12.4214 -12.4122 -12.4095 0.5351 0.5573 0.6520 0.6535 5.3333 5.4211 5.5667 5.5683 9.3958 9.4554 9.5884 9.5892 17.0183 17.0926 17.2720 17.2985 k = 0.5000-0.2165 0.4593 ( 1842 PWs) bands (ev): -13.4702 -13.4670 -13.4554 -13.4541 -12.4659 -12.4586 -12.4229 -12.4212 -12.4126 -12.4095 0.5386 0.5645 0.6555 0.6573 5.2900 5.3913 5.5280 5.5310 9.4740 9.5414 9.6670 9.6684 16.8641 16.9451 17.1072 17.1364 k = 0.5000-0.2062 0.4666 ( 1838 PWs) bands (ev): -13.4704 -13.4667 -13.4555 -13.4540 -12.4662 -12.4579 -12.4230 -12.4211 -12.4131 -12.4095 0.5429 0.5724 0.6596 0.6616 5.2437 5.3578 5.4857 5.4905 9.5626 9.6373 9.7556 9.7576 16.6977 16.7840 16.9315 16.9628 k = 0.5000-0.1959 0.4739 ( 1850 PWs) bands (ev): -13.4706 -13.4664 -13.4556 -13.4540 -12.4666 -12.4572 -12.4231 -12.4209 -12.4136 -12.4096 0.5478 0.5809 0.6641 0.6664 5.1950 5.3215 5.4407 5.4476 9.6610 9.7422 9.8535 9.8563 16.5213 16.6121 16.7474 16.7798 k = 0.5000-0.1856 0.4811 ( 1850 PWs) bands (ev): -13.4707 -13.4661 -13.4557 -13.4539 -12.4669 -12.4565 -12.4232 -12.4207 -12.4141 -12.4097 0.5532 0.5899 0.6689 0.6714 5.1446 5.2831 5.3937 5.4030 9.7683 9.8554 9.9600 9.9636 16.3371 16.4320 16.5568 16.5893 k = 0.5000-0.1753 0.4884 ( 1850 PWs) bands (ev): -13.4708 -13.4659 -13.4559 -13.4539 -12.4671 -12.4558 -12.4232 -12.4204 -12.4147 -12.4099 0.5592 0.5994 0.6741 0.6768 5.0932 5.2431 5.3455 5.3574 9.8839 9.9762 10.0745 10.0790 16.1467 16.2454 16.3611 16.3931 k = 0.5000-0.1650 0.4957 ( 1854 PWs) bands (ev): -13.4710 -13.4656 -13.4560 -13.4538 -12.4674 -12.4550 -12.4233 -12.4202 -12.4153 -12.4100 0.5655 0.6092 0.6795 0.6824 5.0414 5.2022 5.2966 5.3114 10.0072 10.1041 10.1964 10.2019 15.9514 16.0537 16.1616 16.1925 k = 0.5000-0.1546 0.5030 ( 1854 PWs) bands (ev): -13.4711 -13.4653 -13.4561 -13.4538 -12.4677 -12.4543 -12.4234 -12.4200 -12.4159 -12.4102 0.5722 0.6193 0.6851 0.6882 4.9899 5.1611 5.2479 5.2656 10.1374 10.2384 10.3252 10.3317 15.7523 15.8583 15.9594 15.9885 k = 0.5000-0.1443 0.5103 ( 1858 PWs) bands (ev): -13.4712 -13.4650 -13.4562 -13.4537 -12.4679 -12.4535 -12.4235 -12.4197 -12.4165 -12.4104 0.5791 0.6295 0.6908 0.6942 4.9392 5.1203 5.1999 5.2205 10.2742 10.3786 10.4603 10.4678 15.5504 15.6599 15.7552 15.7822 k = 0.5000-0.1340 0.5176 ( 1846 PWs) bands (ev): -13.4713 -13.4648 -13.4564 -13.4537 -12.4681 -12.4528 -12.4235 -12.4195 -12.4171 -12.4107 0.5861 0.6397 0.6965 0.7001 4.8898 5.0802 5.1530 5.1767 10.4168 10.5242 10.6014 10.6098 15.3464 15.4595 15.5497 15.5744 k = 0.5000-0.1237 0.5249 ( 1844 PWs) bands (ev): -13.4714 -13.4645 -13.4565 -13.4537 -12.4683 -12.4520 -12.4236 -12.4192 -12.4177 -12.4109 0.5931 0.6498 0.7022 0.7060 4.8422 5.0414 5.1078 5.1345 10.5650 10.6747 10.7480 10.7572 15.1410 15.2576 15.3434 15.3657 k = 0.5000-0.1134 0.5322 ( 1844 PWs) bands (ev): -13.4715 -13.4642 -13.4566 -13.4536 -12.4684 -12.4513 -12.4237 -12.4189 -12.4183 -12.4112 0.6001 0.6598 0.7079 0.7119 4.7968 5.0043 5.0647 5.0943 10.7182 10.8297 10.8996 10.9096 14.9348 15.0547 15.1369 15.1569 k = 0.5000-0.1031 0.5395 ( 1844 PWs) bands (ev): -13.4715 -13.4640 -13.4568 -13.4536 -12.4686 -12.4506 -12.4238 -12.4188 -12.4186 -12.4115 0.6069 0.6694 0.7133 0.7175 4.7540 4.9691 5.0242 5.0565 10.8761 10.9888 11.0560 11.0666 14.7282 14.8514 14.9306 14.9484 k = 0.5000-0.0928 0.5468 ( 1848 PWs) bands (ev): -13.4716 -13.4638 -13.4569 -13.4536 -12.4687 -12.4498 -12.4240 -12.4194 -12.4183 -12.4118 0.6135 0.6786 0.7185 0.7229 4.7142 4.9363 4.9865 5.0214 11.0382 11.1515 11.2167 11.2277 14.5217 14.6481 14.7249 14.7407 k = 0.5000-0.0825 0.5541 ( 1856 PWs) bands (ev): -13.4717 -13.4635 -13.4570 -13.4536 -12.4688 -12.4492 -12.4241 -12.4199 -12.4180 -12.4121 0.6196 0.6871 0.7234 0.7279 4.6777 4.9061 4.9519 4.9893 11.2043 11.3173 11.3814 11.3925 14.3158 14.4453 14.5203 14.5346 k = 0.5000-0.0722 0.5613 ( 1856 PWs) bands (ev): -13.4717 -13.4633 -13.4571 -13.4535 -12.4690 -12.4485 -12.4242 -12.4203 -12.4177 -12.4125 0.6253 0.6950 0.7279 0.7325 4.6448 4.8788 4.9209 4.9604 11.3738 11.4856 11.5497 11.5607 14.1110 14.2432 14.3172 14.3307 k = 0.5000-0.0619 0.5686 ( 1852 PWs) bands (ev): -13.4717 -13.4631 -13.4572 -13.4535 -12.4690 -12.4480 -12.4244 -12.4207 -12.4173 -12.4128 0.6305 0.7021 0.7319 0.7367 4.6158 4.8547 4.8935 4.9349 11.5463 11.6556 11.7213 11.7315 13.9076 14.0424 14.1164 14.1297 k = 0.5000-0.0515 0.5759 ( 1852 PWs) bands (ev): -13.4718 -13.4630 -13.4573 -13.4535 -12.4691 -12.4474 -12.4246 -12.4210 -12.4170 -12.4132 0.6350 0.7083 0.7354 0.7403 4.5908 4.8339 4.8700 4.9130 11.7211 11.8260 11.8955 11.9042 13.7063 13.8434 13.9186 13.9331 k = 0.5000-0.0412 0.5832 ( 1860 PWs) bands (ev): -13.4718 -13.4628 -13.4574 -13.4535 -12.4692 -12.4470 -12.4248 -12.4213 -12.4166 -12.4135 0.6387 0.7135 0.7384 0.7434 4.5701 4.8167 4.8506 4.8949 11.8971 11.9947 12.0717 12.0777 13.5079 13.6470 13.7253 13.7428 k = 0.5000-0.0309 0.5905 ( 1860 PWs) bands (ev): -13.4718 -13.4627 -13.4575 -13.4535 -12.4692 -12.4466 -12.4249 -12.4214 -12.4163 -12.4139 0.6418 0.7177 0.7408 0.7458 4.5538 4.8031 4.8353 4.8807 12.0721 12.1577 12.2483 12.2496 13.3138 13.4546 13.5396 13.5630 k = 0.5000-0.0206 0.5978 ( 1860 PWs) bands (ev): -13.4718 -13.4626 -13.4575 -13.4535 -12.4693 -12.4464 -12.4251 -12.4216 -12.4160 -12.4142 0.6439 0.7207 0.7425 0.7475 4.5421 4.7933 4.8244 4.8705 12.2407 12.3067 12.4153 12.4218 13.1276 13.2699 13.3680 13.4020 k = 0.5000-0.0103 0.6051 ( 1856 PWs) bands (ev): -13.4719 -13.4626 -13.4576 -13.4535 -12.4693 -12.4462 -12.4251 -12.4217 -12.4157 -12.4145 0.6453 0.7225 0.7435 0.7486 4.5350 4.7874 4.8178 4.8643 12.3854 12.4225 12.5628 12.5795 12.9601 13.1054 13.2293 13.2789 k = 0.5000-0.0000 0.6124 ( 1856 PWs) bands (ev): -13.4719 -13.4626 -13.4576 -13.4535 -12.4693 -12.4462 -12.4252 -12.4217 -12.4155 -12.4147 0.6457 0.7231 0.7438 0.7490 4.5327 4.7854 4.8156 4.8623 12.4518 12.4695 12.6434 12.6619 12.8680 13.0208 13.1696 13.2296 k = 0.5000-0.0000 0.6124 ( 1856 PWs) bands (ev): -13.4719 -13.4626 -13.4576 -13.4535 -12.4693 -12.4462 -12.4252 -12.4217 -12.4155 -12.4147 0.6457 0.7231 0.7438 0.7490 4.5327 4.7854 4.8156 4.8623 12.4518 12.4695 12.6434 12.6619 12.8680 13.0208 13.1696 13.2296 k = 0.4938 0.0108 0.6124 ( 1856 PWs) bands (ev): -13.4719 -13.4626 -13.4576 -13.4535 -12.4693 -12.4462 -12.4252 -12.4217 -12.4156 -12.4146 0.6230 0.6783 0.7709 0.7881 4.5287 4.7705 4.8222 4.8832 12.3914 12.4235 12.6195 12.6348 12.9167 13.0677 13.1946 13.2758 k = 0.4875 0.0217 0.6124 ( 1860 PWs) bands (ev): -13.4718 -13.4626 -13.4576 -13.4535 -12.4693 -12.4463 -12.4252 -12.4217 -12.4157 -12.4144 0.5811 0.6273 0.8110 0.8369 4.5170 4.7394 4.8473 4.9266 12.2291 12.2867 12.5940 12.6145 13.0197 13.1680 13.2729 13.3675 k = 0.4813 0.0325 0.6124 ( 1864 PWs) bands (ev): -13.4718 -13.4627 -13.4576 -13.4534 -12.4692 -12.4464 -12.4251 -12.4217 -12.4159 -12.4142 0.5367 0.5788 0.8522 0.8820 4.4991 4.7056 4.8877 4.9801 12.0318 12.1036 12.5713 12.6028 13.1398 13.2868 13.3825 13.4817 k = 0.4750 0.0433 0.6124 ( 1858 PWs) bands (ev): -13.4718 -13.4628 -13.4576 -13.4534 -12.4692 -12.4467 -12.4251 -12.4216 -12.4161 -12.4139 0.4934 0.5329 0.8912 0.9231 4.4775 4.6723 4.9401 5.0407 11.8261 11.9052 12.5483 12.5886 13.2676 13.4126 13.5096 13.6099 k = 0.4688 0.0541 0.6124 ( 1856 PWs) bands (ev): -13.4717 -13.4629 -13.4577 -13.4534 -12.4691 -12.4469 -12.4251 -12.4216 -12.4163 -12.4137 0.4521 0.4897 0.9271 0.9602 4.4541 4.6403 5.0020 5.1074 11.6200 11.7028 12.5248 12.5716 13.3998 13.5422 13.6473 13.7472 k = 0.4625 0.0650 0.6124 ( 1850 PWs) bands (ev): -13.4717 -13.4630 -13.4577 -13.4534 -12.4690 -12.4472 -12.4250 -12.4217 -12.4164 -12.4134 0.4131 0.4493 0.9596 0.9935 4.4302 4.6100 5.0716 5.1792 11.4166 11.5013 12.5012 12.5529 13.5350 13.6746 13.7917 13.8907 k = 0.4562 0.0758 0.6124 ( 1850 PWs) bands (ev): -13.4716 -13.4632 -13.4577 -13.4533 -12.4689 -12.4476 -12.4250 -12.4217 -12.4165 -12.4131 0.3766 0.4117 0.9888 1.0232 4.4065 4.5815 5.1473 5.2553 11.2178 11.3029 12.4781 12.5337 13.6725 13.8091 13.9406 14.0383 k = 0.4500 0.0866 0.6124 ( 1852 PWs) bands (ev): -13.4715 -13.4634 -13.4577 -13.4533 -12.4688 -12.4480 -12.4249 -12.4217 -12.4166 -12.4129 0.3428 0.3768 1.0148 1.0495 4.3838 4.5548 5.2280 5.3348 11.0249 11.1094 12.4561 12.5145 13.8117 13.9456 14.0925 14.1888 k = 0.4437 0.0974 0.6124 ( 1854 PWs) bands (ev): -13.4714 -13.4636 -13.4578 -13.4532 -12.4686 -12.4484 -12.4248 -12.4218 -12.4167 -12.4127 0.3116 0.3446 1.0378 1.0726 4.3622 4.5301 5.3122 5.4166 10.8390 10.9222 12.4352 12.4959 13.9523 14.0834 14.2463 14.3411 k = 0.4375 0.1083 0.6124 ( 1846 PWs) bands (ev): -13.4713 -13.4638 -13.4578 -13.4532 -12.4685 -12.4488 -12.4247 -12.4218 -12.4167 -12.4125 0.2831 0.3153 1.0579 1.0927 4.3421 4.5075 5.3988 5.4996 10.6614 10.7423 12.4158 12.4782 14.0937 14.2223 14.4011 14.4941 k = 0.4313 0.1191 0.6124 ( 1850 PWs) bands (ev): -13.4712 -13.4641 -13.4578 -13.4532 -12.4683 -12.4492 -12.4247 -12.4219 -12.4167 -12.4123 0.2572 0.2887 1.0754 1.1101 4.3235 4.4869 5.4863 5.5824 10.4934 10.5712 12.3980 12.4618 14.2357 14.3614 14.5558 14.6469 k = 0.4250 0.1299 0.6124 ( 1853 PWs) bands (ev): -13.4710 -13.4643 -13.4578 -13.4531 -12.4682 -12.4496 -12.4246 -12.4220 -12.4167 -12.4121 0.2341 0.2650 1.0904 1.1249 4.3067 4.4684 5.5732 5.6636 10.3363 10.4100 12.3819 12.4467 14.3776 14.5003 14.7095 14.7981 k = 0.4188 0.1407 0.6124 ( 1853 PWs) bands (ev): -13.4709 -13.4646 -13.4578 -13.4531 -12.4680 -12.4500 -12.4245 -12.4221 -12.4167 -12.4119 0.2137 0.2440 1.1031 1.1375 4.2917 4.4520 5.6580 5.7414 10.1918 10.2604 12.3675 12.4332 14.5188 14.6380 14.8607 14.9460 k = 0.4125 0.1516 0.6124 ( 1858 PWs) bands (ev): -13.4708 -13.4648 -13.4578 -13.4530 -12.4678 -12.4504 -12.4244 -12.4222 -12.4166 -12.4118 0.1959 0.2258 1.1137 1.1480 4.2786 4.4377 5.7387 5.8140 10.0615 10.1239 12.3549 12.4213 14.6584 14.7732 15.0073 15.0882 k = 0.4062 0.1624 0.6124 ( 1858 PWs) bands (ev): -13.4706 -13.4650 -13.4578 -13.4530 -12.4677 -12.4507 -12.4243 -12.4223 -12.4166 -12.4116 0.1809 0.2104 1.1225 1.1566 4.2675 4.4256 5.8134 5.8793 9.9475 10.0025 12.3443 12.4112 14.7950 14.9041 15.1464 15.2211 k = 0.4000 0.1732 0.6124 ( 1856 PWs) bands (ev): -13.4705 -13.4652 -13.4578 -13.4530 -12.4676 -12.4510 -12.4242 -12.4224 -12.4166 -12.4115 0.1687 0.1978 1.1294 1.1634 4.2583 4.4157 5.8799 5.9352 9.8516 9.8981 12.3355 12.4028 14.9266 15.0278 15.2736 15.3392 k = 0.3937 0.1840 0.6124 ( 1858 PWs) bands (ev): -13.4704 -13.4654 -13.4578 -13.4530 -12.4675 -12.4513 -12.4242 -12.4225 -12.4165 -12.4114 0.1591 0.1880 1.1347 1.1685 4.2511 4.4080 5.9362 5.9797 9.7758 9.8127 12.3286 12.3963 15.0497 15.1396 15.3827 15.4351 k = 0.3875 0.1949 0.6124 ( 1856 PWs) bands (ev): -13.4703 -13.4655 -13.4578 -13.4529 -12.4674 -12.4514 -12.4241 -12.4226 -12.4165 -12.4114 0.1523 0.1810 1.1383 1.1721 4.2460 4.4025 5.9802 6.0111 9.7219 9.7484 12.3237 12.3916 15.1584 15.2317 15.4657 15.5006 k = 0.3812 0.2057 0.6124 ( 1850 PWs) bands (ev): -13.4703 -13.4656 -13.4578 -13.4529 -12.4673 -12.4515 -12.4241 -12.4226 -12.4165 -12.4114 0.1482 0.1768 1.1405 1.1743 4.2429 4.3992 6.0096 6.0283 9.6907 9.7072 12.3208 12.3887 15.2417 15.2916 15.5162 15.5329 k = 0.3750 0.2165 0.6124 ( 1850 PWs) bands (ev): -13.4703 -13.4656 -13.4578 -13.4529 -12.4673 -12.4516 -12.4240 -12.4227 -12.4165 -12.4113 0.1469 0.1754 1.1413 1.1750 4.2419 4.3980 6.0209 6.0328 9.6813 9.6923 12.3198 12.3878 15.2772 15.3097 15.5337 15.5399 k = 0.3750 0.2165 0.6124 ( 1850 PWs) bands (ev): -13.4703 -13.4656 -13.4578 -13.4529 -12.4673 -12.4516 -12.4240 -12.4227 -12.4165 -12.4113 0.1469 0.1754 1.1413 1.1750 4.2419 4.3980 6.0209 6.0328 9.6813 9.6923 12.3198 12.3878 15.2772 15.3097 15.5337 15.5399 k = 0.3685 0.2128 0.6018 ( 1850 PWs) bands (ev): -13.4701 -13.4656 -13.4581 -13.4529 -12.4673 -12.4512 -12.4242 -12.4233 -12.4163 -12.4115 0.0902 0.1184 1.2004 1.2364 4.2039 4.3617 6.0652 6.0770 9.7234 9.7352 12.5528 12.6172 15.1424 15.1731 15.4158 15.4215 k = 0.3621 0.2090 0.5913 ( 1860 PWs) bands (ev): -13.4700 -13.4657 -13.4583 -13.4528 -12.4672 -12.4508 -12.4243 -12.4240 -12.4161 -12.4117 0.0294 0.0572 1.2626 1.3009 4.1737 4.3329 6.1115 6.1232 9.7671 9.7798 12.7852 12.8445 15.0087 15.0379 15.3037 15.3089 k = 0.3556 0.2053 0.5807 ( 1860 PWs) bands (ev): -13.4699 -13.4658 -13.4586 -13.4528 -12.4672 -12.4505 -12.4247 -12.4245 -12.4159 -12.4119 -0.0353 -0.0081 1.3280 1.3685 4.1513 4.3117 6.1596 6.1712 9.8125 9.8260 13.0146 13.0671 14.8763 14.9042 15.1989 15.2039 k = 0.3491 0.2016 0.5701 ( 1862 PWs) bands (ev): -13.4697 -13.4659 -13.4588 -13.4528 -12.4671 -12.4503 -12.4255 -12.4246 -12.4156 -12.4121 -0.1037 -0.0772 1.3964 1.4392 4.1368 4.2982 6.2094 6.2210 9.8594 9.8738 13.2373 13.2809 14.7452 14.7720 15.1038 15.1088 k = 0.3427 0.1978 0.5596 ( 1862 PWs) bands (ev): -13.4696 -13.4660 -13.4591 -13.4528 -12.4670 -12.4500 -12.4262 -12.4248 -12.4154 -12.4123 -0.1756 -0.1499 1.4678 1.5129 4.1300 4.2922 6.2610 6.2725 9.9079 9.9229 13.4477 13.4794 14.6155 14.6414 15.0214 15.0274 k = 0.3362 0.1941 0.5490 ( 1866 PWs) bands (ev): -13.4694 -13.4661 -13.4594 -13.4529 -12.4669 -12.4499 -12.4269 -12.4250 -12.4152 -12.4125 -0.2506 -0.2260 1.5424 1.5896 4.1308 4.2936 6.3142 6.3257 9.9577 9.9734 13.6365 13.6531 14.4873 14.5127 14.9558 14.9644 k = 0.3297 0.1904 0.5385 ( 1866 PWs) bands (ev): -13.4692 -13.4662 -13.4597 -13.4530 -12.4668 -12.4498 -12.4275 -12.4251 -12.4150 -12.4126 -0.3285 -0.3049 1.6199 1.6694 4.1389 4.3022 6.3689 6.3805 10.0087 10.0251 13.7893 13.7900 14.3607 14.3858 14.9088 14.9224 k = 0.3233 0.1866 0.5279 ( 1858 PWs) bands (ev): -13.4690 -13.4663 -13.4600 -13.4531 -12.4667 -12.4498 -12.4282 -12.4253 -12.4148 -12.4128 -0.4090 -0.3865 1.7006 1.7522 4.1541 4.3179 6.4251 6.4368 10.0608 10.0778 13.8759 13.8932 14.2358 14.2612 14.8744 14.8887 k = 0.3168 0.1829 0.5173 ( 1858 PWs) bands (ev): -13.4689 -13.4665 -13.4603 -13.4532 -12.4666 -12.4498 -12.4288 -12.4255 -12.4146 -12.4129 -0.4917 -0.4704 1.7842 1.8381 4.1761 4.3403 6.4827 6.4944 10.1139 10.1314 13.9093 13.9391 14.1129 14.1393 14.8287 14.8339 k = 0.3103 0.1792 0.5068 ( 1858 PWs) bands (ev): -13.4687 -13.4666 -13.4605 -13.4533 -12.4666 -12.4499 -12.4293 -12.4257 -12.4144 -12.4130 -0.5763 -0.5562 1.8709 1.9269 4.2047 4.3693 6.5416 6.5534 10.1677 10.1856 13.8966 13.9346 13.9937 14.0218 14.7330 14.7713 k = 0.3039 0.1754 0.4962 ( 1858 PWs) bands (ev): -13.4685 -13.4668 -13.4608 -13.4535 -12.4665 -12.4501 -12.4298 -12.4260 -12.4143 -12.4131 -0.6624 -0.6436 1.9606 2.0188 4.2396 4.4045 6.6017 6.6137 10.2221 10.2404 13.8448 13.8645 13.9089 13.9154 14.6188 14.6865 k = 0.2974 0.1717 0.4857 ( 1858 PWs) bands (ev): -13.4683 -13.4670 -13.4611 -13.4537 -12.4664 -12.4503 -12.4303 -12.4262 -12.4142 -12.4133 -0.7498 -0.7322 2.0533 2.1137 4.2804 4.4457 6.6629 6.6750 10.2768 10.2954 13.7494 13.7544 13.8313 13.8513 14.4980 14.5873 k = 0.2909 0.1680 0.4751 ( 1854 PWs) bands (ev): -13.4682 -13.4672 -13.4614 -13.4540 -12.4664 -12.4506 -12.4307 -12.4264 -12.4141 -12.4134 -0.8381 -0.8217 2.1491 2.2115 4.3270 4.4926 6.7251 6.7374 10.3317 10.3503 13.6337 13.6460 13.7564 13.7852 14.3760 14.4809 k = 0.2845 0.1642 0.4646 ( 1860 PWs) bands (ev): -13.4680 -13.4673 -13.4617 -13.4542 -12.4663 -12.4509 -12.4311 -12.4266 -12.4141 -12.4135 -0.9271 -0.9119 2.2478 2.3124 4.3790 4.5450 6.7882 6.8006 10.3863 10.4050 13.5193 13.5347 13.6806 13.7133 14.2556 14.3718 k = 0.2780 0.1605 0.4540 ( 1847 PWs) bands (ev): -13.4678 -13.4675 -13.4620 -13.4545 -12.4663 -12.4513 -12.4314 -12.4268 -12.4141 -12.4136 -1.0164 -1.0023 2.3495 2.4162 4.4362 4.6026 6.8521 6.8647 10.4406 10.4591 13.4068 13.4239 13.6032 13.6381 14.1385 14.2626 k = 0.2716 0.1568 0.4434 ( 1847 PWs) bands (ev): -13.4677 -13.4677 -13.4623 -13.4549 -12.4663 -12.4518 -12.4316 -12.4270 -12.4142 -12.4137 -1.1059 -1.0929 2.4542 2.5230 4.4983 4.6652 6.9167 6.9294 10.4940 10.5122 13.2962 13.3145 13.5249 13.5610 14.0258 14.1554 k = 0.2651 0.1530 0.4329 ( 1855 PWs) bands (ev): -13.4679 -13.4675 -13.4626 -13.4552 -12.4663 -12.4523 -12.4318 -12.4272 -12.4143 -12.4139 -1.1951 -1.1832 2.5619 2.6327 4.5651 4.7326 6.9817 6.9947 10.5462 10.5640 13.1875 13.2069 13.4464 13.4823 13.9190 14.0513 k = 0.2586 0.1493 0.4223 ( 1855 PWs) bands (ev): -13.4681 -13.4674 -13.4629 -13.4556 -12.4663 -12.4528 -12.4320 -12.4273 -12.4144 -12.4140 -1.2841 -1.2731 2.6725 2.7454 4.6363 4.8044 7.0472 7.0604 10.5968 10.6139 13.0807 13.1012 13.3679 13.4021 13.8194 13.9518 k = 0.2522 0.1456 0.4118 ( 1855 PWs) bands (ev): -13.4683 -13.4673 -13.4632 -13.4560 -12.4663 -12.4534 -12.4321 -12.4275 -12.4145 -12.4142 -1.3724 -1.3624 2.7861 2.8610 4.7118 4.8806 7.1129 7.1263 10.6454 10.6617 12.9760 12.9976 13.2894 13.3199 13.7284 13.8578 k = 0.2457 0.1418 0.4012 ( 1857 PWs) bands (ev): -13.4684 -13.4672 -13.4635 -13.4564 -12.4664 -12.4541 -12.4322 -12.4277 -12.4147 -12.4143 -1.4599 -1.4508 2.9025 2.9795 4.7914 4.9610 7.1787 7.1924 10.6916 10.7067 12.8734 12.8961 13.2109 13.2352 13.6471 13.7704 k = 0.2392 0.1381 0.3907 ( 1857 PWs) bands (ev): -13.4686 -13.4671 -13.4638 -13.4569 -12.4664 -12.4547 -12.4322 -12.4278 -12.4150 -12.4145 -1.5465 -1.5383 3.0220 3.1009 4.8748 5.0452 7.2445 7.2585 10.7349 10.7486 12.7728 12.7968 13.1320 13.1480 13.5765 13.6905 k = 0.2328 0.1344 0.3801 ( 1855 PWs) bands (ev): -13.4688 -13.4671 -13.4640 -13.4573 -12.4665 -12.4554 -12.4322 -12.4280 -12.4152 -12.4147 -1.6320 -1.6245 3.1443 3.2252 4.9618 5.1332 7.3102 7.3244 10.7748 10.7868 12.6744 12.6996 13.0525 13.0582 13.5167 13.6190 k = 0.2263 0.1307 0.3695 ( 1855 PWs) bands (ev): -13.4690 -13.4670 -13.4643 -13.4578 -12.4666 -12.4561 -12.4322 -12.4281 -12.4155 -12.4149 -1.7162 -1.7095 3.2694 3.3523 5.0523 5.2248 7.3755 7.3900 10.8109 10.8210 12.5781 12.6047 12.9666 12.9721 13.4676 13.5564 k = 0.2198 0.1269 0.3590 ( 1861 PWs) bands (ev): -13.4692 -13.4670 -13.4646 -13.4583 -12.4667 -12.4568 -12.4322 -12.4282 -12.4159 -12.4152 -1.7991 -1.7930 3.3975 3.4823 5.1462 5.3197 7.4403 7.4551 10.8428 10.8508 12.4841 12.5121 12.8739 12.8908 13.4285 13.5030 k = 0.2134 0.1232 0.3484 ( 1859 PWs) bands (ev): -13.4693 -13.4670 -13.4648 -13.4588 -12.4668 -12.4576 -12.4321 -12.4283 -12.4163 -12.4154 -1.8804 -1.8749 3.5284 3.6151 5.2432 5.4179 7.5045 7.5196 10.8701 10.8757 12.3922 12.4218 12.7809 12.8088 13.3987 13.4588 k = 0.2069 0.1195 0.3379 ( 1861 PWs) bands (ev): -13.4695 -13.4670 -13.4651 -13.4594 -12.4670 -12.4583 -12.4320 -12.4284 -12.4167 -12.4157 -1.9600 -1.9551 3.6621 3.7506 5.3431 5.5191 7.5679 7.5833 10.8926 10.8957 12.3026 12.3339 12.6881 12.7263 13.3774 13.4233 k = 0.2004 0.1157 0.3273 ( 1861 PWs) bands (ev): -13.4696 -13.4670 -13.4653 -13.4599 -12.4671 -12.4590 -12.4319 -12.4285 -12.4171 -12.4160 -2.0379 -2.0335 3.7986 3.8890 5.4459 5.6232 7.6303 7.6461 10.9101 10.9105 12.2153 12.2483 12.5963 12.6436 13.3636 13.3958 k = 0.1940 0.1120 0.3167 ( 1869 PWs) bands (ev): -13.4698 -13.4671 -13.4655 -13.4605 -12.4673 -12.4597 -12.4318 -12.4285 -12.4175 -12.4163 -2.1140 -2.1101 3.9378 4.0300 5.5513 5.7301 7.6916 7.7077 10.9202 10.9227 12.1303 12.1651 12.5059 12.5611 13.3563 13.3754 k = 0.1875 0.1083 0.3062 ( 1869 PWs) bands (ev): -13.4699 -13.4672 -13.4657 -13.4610 -12.4674 -12.4605 -12.4316 -12.4286 -12.4180 -12.4167 -2.1882 -2.1847 4.0798 4.1738 5.6592 5.8395 7.7516 7.7681 10.9249 10.9302 12.0477 12.0843 12.4171 12.4793 13.3541 13.3607 k = 0.1810 0.1045 0.2956 ( 1873 PWs) bands (ev): -13.4701 -13.4673 -13.4659 -13.4616 -12.4676 -12.4612 -12.4315 -12.4286 -12.4185 -12.4171 -2.2603 -2.2572 4.2244 4.3202 5.7695 5.9513 7.8103 7.8272 10.9248 10.9330 11.9675 12.0060 12.3302 12.3984 13.3501 13.3556 k = 0.1746 0.1008 0.2851 ( 1873 PWs) bands (ev): -13.4702 -13.4674 -13.4661 -13.4621 -12.4678 -12.4619 -12.4313 -12.4286 -12.4190 -12.4174 -2.3304 -2.3277 4.3718 4.4692 5.8819 6.0653 7.8674 7.8846 10.9202 10.9314 11.8896 11.9302 12.2454 12.3187 13.3420 13.3592 k = 0.1681 0.0971 0.2745 ( 1873 PWs) bands (ev): -13.4703 -13.4676 -13.4663 -13.4627 -12.4680 -12.4626 -12.4312 -12.4286 -12.4195 -12.4178 -2.3983 -2.3960 4.5217 4.6208 5.9962 6.1814 7.9228 7.9405 10.9115 10.9256 11.8143 11.8569 12.1629 12.2406 13.3342 13.3628 k = 0.1616 0.0933 0.2640 ( 1875 PWs) bands (ev): -13.4705 -13.4677 -13.4665 -13.4633 -12.4682 -12.4633 -12.4310 -12.4286 -12.4200 -12.4183 -2.4640 -2.4620 4.6742 4.7749 6.1124 6.2992 7.9764 7.9945 10.8992 10.9161 11.7413 11.7862 12.0828 12.1640 13.3243 13.3642 k = 0.1552 0.0896 0.2534 ( 1875 PWs) bands (ev): -13.4706 -13.4679 -13.4667 -13.4638 -12.4684 -12.4640 -12.4308 -12.4286 -12.4206 -12.4187 -2.5275 -2.5257 4.8292 4.9314 6.2301 6.4188 8.0281 8.0466 10.8836 10.9033 11.6709 11.7180 12.0051 12.0893 13.3098 13.3610 k = 0.1487 0.0859 0.2428 ( 1875 PWs) bands (ev): -13.4707 -13.4681 -13.4669 -13.4644 -12.4686 -12.4647 -12.4307 -12.4286 -12.4211 -12.4192 -2.5887 -2.5871 4.9867 5.0904 6.3492 6.5397 8.0777 8.0968 10.8652 10.8878 11.6030 11.6523 11.9300 12.0165 13.2880 13.3505 k = 0.1422 0.0821 0.2323 ( 1875 PWs) bands (ev): -13.4708 -13.4683 -13.4671 -13.4649 -12.4689 -12.4653 -12.4305 -12.4286 -12.4216 -12.4196 -2.6475 -2.6462 5.1466 5.2517 6.4695 6.6618 8.1253 8.1448 10.8444 10.8698 11.5376 11.5893 11.8574 11.9457 13.2562 13.3298 k = 0.1358 0.0784 0.2217 ( 1867 PWs) bands (ev): -13.4709 -13.4685 -13.4673 -13.4654 -12.4691 -12.4660 -12.4303 -12.4285 -12.4221 -12.4201 -2.7039 -2.7028 5.3088 5.4152 6.5907 6.7848 8.1708 8.1908 10.8216 10.8500 11.4747 11.5288 11.7874 11.8769 13.2118 13.2962 k = 0.1293 0.0747 0.2112 ( 1867 PWs) bands (ev): -13.4710 -13.4686 -13.4675 -13.4659 -12.4694 -12.4666 -12.4301 -12.4285 -12.4227 -12.4206 -2.7579 -2.7570 5.4732 5.5809 6.7126 6.9084 8.2140 8.2346 10.7972 10.8286 11.4144 11.4708 11.7201 11.8102 13.1526 13.2475 k = 0.1228 0.0709 0.2006 ( 1867 PWs) bands (ev): -13.4711 -13.4688 -13.4677 -13.4664 -12.4696 -12.4672 -12.4299 -12.4284 -12.4232 -12.4211 -2.8095 -2.8087 5.6397 5.7486 6.8348 7.0323 8.2549 8.2761 10.7715 10.8060 11.3567 11.4155 11.6555 11.7456 13.0772 13.1819 k = 0.1164 0.0672 0.1900 ( 1871 PWs) bands (ev): -13.4711 -13.4690 -13.4679 -13.4669 -12.4698 -12.4678 -12.4297 -12.4284 -12.4236 -12.4215 -2.8585 -2.8579 5.8082 5.9183 6.9571 7.1562 8.2936 8.3155 10.7448 10.7825 11.3015 11.3627 11.5935 11.6830 12.9852 13.0986 k = 0.1099 0.0635 0.1795 ( 1871 PWs) bands (ev): -13.4712 -13.4692 -13.4682 -13.4674 -12.4701 -12.4683 -12.4295 -12.4283 -12.4241 -12.4220 -2.9051 -2.9045 5.9787 6.0897 7.0791 7.2796 8.3300 8.3526 10.7173 10.7585 11.2489 11.3124 11.5343 11.6225 12.8768 12.9978 k = 0.1034 0.0597 0.1689 ( 1871 PWs) bands (ev): -13.4712 -13.4693 -13.4684 -13.4678 -12.4703 -12.4688 -12.4294 -12.4283 -12.4245 -12.4225 -2.9491 -2.9486 6.1508 6.2627 7.2005 7.4022 8.3642 8.3875 10.6893 10.7340 11.1988 11.2646 11.4778 11.5639 12.7535 12.8807 k = 0.0970 0.0560 0.1584 ( 1867 PWs) bands (ev): -13.4713 -13.4695 -13.4686 -13.4682 -12.4706 -12.4693 -12.4292 -12.4282 -12.4250 -12.4230 -2.9905 -2.9901 6.3245 6.4371 7.3209 7.5234 8.3962 8.4203 10.6608 10.7093 11.1511 11.2191 11.4242 11.5074 12.6169 12.7491 k = 0.0905 0.0523 0.1478 ( 1867 PWs) bands (ev): -13.4713 -13.4697 -13.4688 -13.4686 -12.4708 -12.4698 -12.4290 -12.4281 -12.4254 -12.4234 -3.0293 -3.0290 6.4995 6.6125 7.4397 7.6426 8.4260 8.4510 10.6320 10.6844 11.1060 11.1759 11.3733 11.4528 12.4696 12.6053 k = 0.0841 0.0485 0.1373 ( 1863 PWs) bands (ev): -13.4714 -13.4698 -13.4691 -13.4690 -12.4711 -12.4702 -12.4289 -12.4280 -12.4257 -12.4239 -3.0656 -3.0653 6.6755 6.7888 7.5566 7.7593 8.4538 8.4797 10.6029 10.6593 11.0632 11.1347 11.3254 11.4001 12.3139 12.4519 k = 0.0776 0.0448 0.1267 ( 1863 PWs) bands (ev): -13.4714 -13.4699 -13.4693 -13.4693 -12.4713 -12.4706 -12.4287 -12.4280 -12.4261 -12.4243 -3.0992 -3.0990 6.8522 6.9654 7.6709 7.8726 8.4796 8.5065 10.5735 10.6339 11.0226 11.0954 11.2804 11.3494 12.1527 12.2916 k = 0.0711 0.0411 0.1161 ( 1863 PWs) bands (ev): -13.4714 -13.4701 -13.4696 -13.4695 -12.4715 -12.4710 -12.4285 -12.4279 -12.4264 -12.4247 -3.1301 -3.1300 7.0290 7.1418 7.7822 7.9818 8.5037 8.5316 10.5436 10.6079 10.9843 11.0574 11.2384 11.3006 11.9887 12.1270 k = 0.0647 0.0373 0.1056 ( 1863 PWs) bands (ev): -13.4714 -13.4702 -13.4699 -13.4697 -12.4718 -12.4714 -12.4284 -12.4278 -12.4267 -12.4251 -3.1584 -3.1583 7.2053 7.3171 7.8898 8.0858 8.5264 8.5552 10.5129 10.5807 10.9479 11.0202 11.1996 11.2540 11.8251 11.9609 k = 0.0582 0.0336 0.0950 ( 1863 PWs) bands (ev): -13.4714 -13.4704 -13.4702 -13.4699 -12.4720 -12.4717 -12.4283 -12.4278 -12.4269 -12.4255 -3.1841 -3.1840 7.3803 7.4904 7.9932 8.1837 8.5479 8.5773 10.4809 10.5513 10.9132 10.9827 11.1639 11.2098 11.6658 11.7963 k = 0.0517 0.0299 0.0845 ( 1869 PWs) bands (ev): -13.4714 -13.4705 -13.4704 -13.4701 -12.4722 -12.4719 -12.4282 -12.4277 -12.4271 -12.4258 -3.2071 -3.2070 7.5528 7.6598 8.0920 8.2743 8.5688 8.5984 10.4468 10.5182 10.8799 10.9436 11.1316 11.1683 11.5154 11.6367 k = 0.0453 0.0261 0.0739 ( 1869 PWs) bands (ev): -13.4714 -13.4706 -13.4706 -13.4703 -12.4723 -12.4722 -12.4280 -12.4277 -12.4273 -12.4262 -3.2274 -3.2273 7.7210 7.8227 8.1866 8.3562 8.5898 8.6185 10.4094 10.4790 10.8475 10.9013 11.1027 11.1303 11.3798 11.4864 k = 0.0388 0.0224 0.0633 ( 1871 PWs) bands (ev): -13.4714 -13.4708 -13.4707 -13.4705 -12.4725 -12.4724 -12.4279 -12.4276 -12.4275 -12.4265 -3.2450 -3.2449 7.8820 7.9748 8.2780 8.4287 8.6117 8.6380 10.3671 10.4304 10.8153 10.8552 11.0773 11.0964 11.2650 11.3504 k = 0.0323 0.0187 0.0528 ( 1869 PWs) bands (ev): -13.4714 -13.4709 -13.4708 -13.4706 -12.4726 -12.4726 -12.4279 -12.4276 -12.4276 -12.4267 -3.2599 -3.2599 8.0317 8.1091 8.3692 8.4917 8.6353 8.6570 10.3180 10.3697 10.7833 10.8074 11.0556 11.0676 11.1748 11.2342 k = 0.0259 0.0149 0.0422 ( 1861 PWs) bands (ev): -13.4713 -13.4710 -13.4709 -13.4708 -12.4727 -12.4727 -12.4278 -12.4277 -12.4276 -12.4270 -3.2721 -3.2721 8.1631 8.2173 8.4635 8.5479 8.6599 8.6752 10.2614 10.2970 10.7520 10.7630 11.0375 11.0442 11.1085 11.1424 k = 0.0194 0.0112 0.0317 ( 1859 PWs) bands (ev): -13.4713 -13.4711 -13.4710 -13.4709 -12.4728 -12.4728 -12.4277 -12.4277 -12.4276 -12.4272 -3.2816 -3.2816 8.2673 8.2951 8.5584 8.6021 8.6834 8.6919 10.1998 10.2188 10.7236 10.7272 11.0233 11.0265 11.0616 11.0764 k = 0.0129 0.0075 0.0211 ( 1851 PWs) bands (ev): -13.4713 -13.4711 -13.4710 -13.4710 -12.4729 -12.4729 -12.4277 -12.4277 -12.4276 -12.4273 -3.2884 -3.2884 8.3371 8.3459 8.6419 8.6563 8.7024 8.7060 10.1404 10.1472 10.7012 10.7019 11.0130 11.0143 11.0300 11.0342 k = 0.0065 0.0037 0.0106 ( 1837 PWs) bands (ev): -13.4712 -13.4711 -13.4711 -13.4711 -12.4729 -12.4729 -12.4277 -12.4276 -12.4276 -12.4275 -3.2924 -3.2924 8.3738 8.3749 8.6991 8.7008 8.7146 8.7156 10.0956 10.0965 10.6871 10.6872 11.0068 11.0072 11.0112 11.0116 k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -13.4711 -13.4711 -13.4711 -13.4711 -12.4730 -12.4730 -12.4276 -12.4276 -12.4276 -12.4276 -3.2938 -3.2938 8.3847 8.3847 8.7189 8.7189 8.7189 8.7189 10.0784 10.0784 10.6823 10.6823 11.0048 11.0048 11.0048 11.0048 k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -13.4711 -13.4711 -13.4711 -13.4711 -12.4730 -12.4730 -12.4276 -12.4276 -12.4276 -12.4276 -3.2938 -3.2938 8.3847 8.3847 8.7189 8.7189 8.7189 8.7189 10.0784 10.0784 10.6823 10.6823 11.0048 11.0048 11.0048 11.0048 k = 0.0106 0.0061 0.0043 ( 1838 PWs) bands (ev): -13.4712 -13.4711 -13.4711 -13.4711 -12.4729 -12.4729 -12.4277 -12.4276 -12.4276 -12.4275 -3.2924 -3.2924 8.3742 8.3742 8.6989 8.6989 8.7155 8.7162 10.0962 10.0962 10.6873 10.6873 11.0085 11.0089 11.0098 11.0098 k = 0.0213 0.0123 0.0087 ( 1850 PWs) bands (ev): -13.4713 -13.4711 -13.4711 -13.4710 -12.4729 -12.4729 -12.4277 -12.4276 -12.4276 -12.4273 -3.2883 -3.2883 8.3396 8.3396 8.6471 8.6471 8.7062 8.7076 10.1434 10.1434 10.7026 10.7026 11.0199 11.0208 11.0259 11.0259 k = 0.0319 0.0184 0.0130 ( 1859 PWs) bands (ev): -13.4713 -13.4710 -13.4710 -13.4709 -12.4728 -12.4728 -12.4277 -12.4277 -12.4277 -12.4271 -3.2814 -3.2814 8.2727 8.2727 8.5827 8.5827 8.6911 8.6932 10.2050 10.2050 10.7299 10.7299 11.0389 11.0402 11.0555 11.0555 k = 0.0426 0.0246 0.0174 ( 1859 PWs) bands (ev): -13.4714 -13.4709 -13.4709 -13.4708 -12.4727 -12.4727 -12.4277 -12.4277 -12.4276 -12.4269 -3.2717 -3.2717 8.1677 8.1677 8.5236 8.5236 8.6707 8.6734 10.2643 10.2643 10.7698 10.7698 11.0649 11.0667 11.1028 11.1028 k = 0.0532 0.0307 0.0217 ( 1871 PWs) bands (ev): -13.4714 -13.4708 -13.4708 -13.4707 -12.4726 -12.4726 -12.4278 -12.4278 -12.4275 -12.4267 -3.2594 -3.2594 8.0293 8.0293 8.4738 8.4738 8.6453 8.6486 10.3095 10.3095 10.8206 10.8206 11.0974 11.0997 11.1726 11.1726 k = 0.0638 0.0369 0.0261 ( 1868 PWs) bands (ev): -13.4714 -13.4707 -13.4707 -13.4705 -12.4724 -12.4724 -12.4279 -12.4279 -12.4274 -12.4264 -3.2442 -3.2442 7.8682 7.8682 8.4294 8.4294 8.6155 8.6194 10.3365 10.3365 10.8771 10.8771 11.1357 11.1386 11.2680 11.2680 k = 0.0745 0.0430 0.0304 ( 1874 PWs) bands (ev): -13.4714 -13.4705 -13.4705 -13.4704 -12.4722 -12.4722 -12.4280 -12.4280 -12.4273 -12.4260 -3.2264 -3.2264 7.6925 7.6925 8.3868 8.3868 8.5819 8.5863 10.3468 10.3468 10.9350 10.9350 11.1791 11.1826 11.3874 11.3874 k = 0.0851 0.0491 0.0347 ( 1874 PWs) bands (ev): -13.4714 -13.4703 -13.4703 -13.4703 -12.4720 -12.4720 -12.4281 -12.4281 -12.4271 -12.4257 -3.2058 -3.2058 7.5076 7.5076 8.3440 8.3440 8.5450 8.5498 10.3440 10.3440 10.9928 10.9928 11.2269 11.2311 11.5258 11.5258 k = 0.0957 0.0553 0.0391 ( 1874 PWs) bands (ev): -13.4714 -13.4702 -13.4701 -13.4701 -12.4718 -12.4718 -12.4282 -12.4282 -12.4268 -12.4253 -3.1824 -3.1824 7.3165 7.3165 8.3003 8.3003 8.5053 8.5106 10.3315 10.3315 11.0508 11.0508 11.2783 11.2831 11.6775 11.6775 k = 0.1064 0.0614 0.0434 ( 1868 PWs) bands (ev): -13.4714 -13.4700 -13.4699 -13.4699 -12.4715 -12.4715 -12.4283 -12.4283 -12.4265 -12.4248 -3.1564 -3.1564 7.1215 7.1215 8.2554 8.2554 8.4634 8.4690 10.3119 10.3119 11.1093 11.1093 11.3325 11.3380 11.8380 11.8380 k = 0.1170 0.0676 0.0478 ( 1868 PWs) bands (ev): -13.4714 -13.4699 -13.4697 -13.4697 -12.4712 -12.4712 -12.4285 -12.4285 -12.4262 -12.4244 -3.1277 -3.1277 6.9238 6.9238 8.2095 8.2095 8.4197 8.4257 10.2869 10.2869 11.1686 11.1686 11.3887 11.3950 12.0039 12.0039 k = 0.1277 0.0737 0.0521 ( 1868 PWs) bands (ev): -13.4713 -13.4697 -13.4694 -13.4694 -12.4709 -12.4709 -12.4286 -12.4286 -12.4259 -12.4239 -3.0963 -3.0963 6.7246 6.7246 8.1627 8.1627 8.3747 8.3809 10.2579 10.2579 11.2284 11.2284 11.4461 11.4532 12.1733 12.1733 k = 0.1383 0.0798 0.0565 ( 1874 PWs) bands (ev): -13.4713 -13.4696 -13.4691 -13.4691 -12.4706 -12.4706 -12.4288 -12.4288 -12.4255 -12.4234 -3.0622 -3.0622 6.5245 6.5245 8.1152 8.1152 8.3287 8.3352 10.2260 10.2260 11.2884 11.2884 11.5041 11.5119 12.3446 12.3446 k = 0.1489 0.0860 0.0608 ( 1874 PWs) bands (ev): -13.4712 -13.4695 -13.4689 -13.4689 -12.4703 -12.4703 -12.4290 -12.4290 -12.4251 -12.4229 -3.0256 -3.0256 6.3241 6.3241 8.0674 8.0674 8.2821 8.2888 10.1920 10.1920 11.3482 11.3482 11.5618 11.5704 12.5169 12.5169 k = 0.1596 0.0921 0.0651 ( 1874 PWs) bands (ev): -13.4712 -13.4693 -13.4685 -13.4685 -12.4699 -12.4699 -12.4292 -12.4292 -12.4247 -12.4224 -2.9862 -2.9862 6.1239 6.1239 8.0194 8.0194 8.2352 8.2421 10.1564 10.1564 11.4070 11.4070 11.6185 11.6279 12.6896 12.6896 k = 0.1702 0.0983 0.0695 ( 1874 PWs) bands (ev): -13.4711 -13.4692 -13.4682 -13.4682 -12.4695 -12.4695 -12.4294 -12.4294 -12.4242 -12.4218 -2.9443 -2.9443 5.9244 5.9244 7.9715 7.9715 8.1883 8.1954 10.1198 10.1198 11.4644 11.4644 11.6736 11.6837 12.8622 12.8622 k = 0.1809 0.1044 0.0738 ( 1871 PWs) bands (ev): -13.4710 -13.4690 -13.4679 -13.4679 -12.4691 -12.4691 -12.4296 -12.4296 -12.4237 -12.4212 -2.8999 -2.8999 5.7257 5.7257 7.9239 7.9239 8.1416 8.1488 10.0826 10.0826 11.5198 11.5198 11.7264 11.7371 13.0343 13.0343 k = 0.1915 0.1106 0.0782 ( 1871 PWs) bands (ev): -13.4709 -13.4689 -13.4676 -13.4676 -12.4687 -12.4687 -12.4298 -12.4298 -12.4232 -12.4206 -2.8529 -2.8529 5.5282 5.5282 7.8768 7.8768 8.0953 8.1026 10.0452 10.0452 11.5726 11.5726 11.7763 11.7876 13.2057 13.2057 k = 0.2021 0.1167 0.0825 ( 1865 PWs) bands (ev): -13.4708 -13.4687 -13.4672 -13.4672 -12.4683 -12.4683 -12.4300 -12.4300 -12.4227 -12.4200 -2.8034 -2.8034 5.3322 5.3322 7.8303 7.8303 8.0496 8.0570 10.0078 10.0078 11.6222 11.6222 11.8228 11.8345 13.3761 13.3761 k = 0.2128 0.1228 0.0869 ( 1871 PWs) bands (ev): -13.4707 -13.4686 -13.4669 -13.4669 -12.4679 -12.4679 -12.4302 -12.4302 -12.4221 -12.4195 -2.7514 -2.7514 5.1379 5.1379 7.7847 7.7847 8.0047 8.0121 9.9706 9.9706 11.6683 11.6683 11.8653 11.8775 13.5452 13.5452 k = 0.2234 0.1290 0.0912 ( 1868 PWs) bands (ev): -13.4706 -13.4685 -13.4665 -13.4665 -12.4675 -12.4675 -12.4304 -12.4304 -12.4215 -12.4188 -2.6971 -2.6971 4.9454 4.9454 7.7399 7.7399 7.9607 7.9680 9.9340 9.9340 11.7105 11.7105 11.9036 11.9160 13.7126 13.7126 k = 0.2340 0.1351 0.0955 ( 1880 PWs) bands (ev): -13.4705 -13.4683 -13.4661 -13.4661 -12.4670 -12.4670 -12.4307 -12.4307 -12.4210 -12.4182 -2.6405 -2.6405 4.7550 4.7550 7.6962 7.6962 7.9177 7.9250 9.8980 9.8980 11.7484 11.7484 11.9373 11.9499 13.8780 13.8780 k = 0.2447 0.1413 0.0999 ( 1880 PWs) bands (ev): -13.4704 -13.4682 -13.4658 -13.4658 -12.4666 -12.4666 -12.4309 -12.4309 -12.4204 -12.4176 -2.5815 -2.5815 4.5669 4.5669 7.6537 7.6537 7.8759 7.8831 9.8628 9.8628 11.7820 11.7820 11.9664 11.9790 14.0405 14.0405 k = 0.2553 0.1474 0.1042 ( 1880 PWs) bands (ev): -13.4703 -13.4681 -13.4654 -13.4654 -12.4662 -12.4662 -12.4311 -12.4311 -12.4198 -12.4170 -2.5204 -2.5204 4.3813 4.3813 7.6124 7.6124 7.8353 7.8424 9.8285 9.8285 11.8110 11.8110 11.9907 12.0032 14.1995 14.1995 k = 0.2660 0.1536 0.1086 ( 1877 PWs) bands (ev): -13.4701 -13.4680 -13.4651 -13.4651 -12.4657 -12.4657 -12.4313 -12.4313 -12.4192 -12.4165 -2.4572 -2.4572 4.1983 4.1983 7.5725 7.5725 7.7960 7.8030 9.7953 9.7953 11.8355 11.8355 12.0104 12.0226 14.3534 14.3534 k = 0.2766 0.1597 0.1129 ( 1877 PWs) bands (ev): -13.4700 -13.4679 -13.4647 -13.4647 -12.4653 -12.4653 -12.4315 -12.4315 -12.4186 -12.4159 -2.3920 -2.3920 4.0181 4.0181 7.5340 7.5340 7.7581 7.7650 9.7631 9.7631 11.8557 11.8557 12.0256 12.0375 14.5006 14.5006 k = 0.2872 0.1658 0.1173 ( 1871 PWs) bands (ev): -13.4699 -13.4678 -13.4644 -13.4644 -12.4649 -12.4649 -12.4318 -12.4318 -12.4179 -12.4153 -2.3249 -2.3249 3.8410 3.8410 7.4969 7.4969 7.7217 7.7284 9.7322 9.7322 11.8716 11.8716 12.0366 12.0481 14.6387 14.6387 k = 0.2979 0.1720 0.1216 ( 1865 PWs) bands (ev): -13.4698 -13.4677 -13.4640 -13.4640 -12.4644 -12.4644 -12.4320 -12.4320 -12.4173 -12.4147 -2.2560 -2.2560 3.6671 3.6671 7.4614 7.4614 7.6868 7.6933 9.7025 9.7025 11.8837 11.8837 12.0438 12.0547 14.7642 14.7642 k = 0.3085 0.1781 0.1259 ( 1865 PWs) bands (ev): -13.4696 -13.4676 -13.4637 -13.4637 -12.4640 -12.4640 -12.4322 -12.4322 -12.4167 -12.4142 -2.1856 -2.1856 3.4967 3.4967 7.4274 7.4274 7.6534 7.6597 9.6741 9.6741 11.8923 11.8923 12.0475 12.0578 14.8737 14.8737 k = 0.3191 0.1843 0.1303 ( 1865 PWs) bands (ev): -13.4695 -13.4675 -13.4633 -13.4633 -12.4636 -12.4636 -12.4324 -12.4324 -12.4162 -12.4137 -2.1137 -2.1137 3.3300 3.3300 7.3951 7.3951 7.6217 7.6278 9.6471 9.6471 11.8976 11.8976 12.0481 12.0579 14.9635 14.9635 k = 0.3298 0.1904 0.1346 ( 1853 PWs) bands (ev): -13.4693 -13.4674 -13.4630 -13.4630 -12.4633 -12.4633 -12.4326 -12.4326 -12.4156 -12.4132 -2.0407 -2.0407 3.1673 3.1673 7.3644 7.3644 7.5916 7.5975 9.6215 9.6215 11.9001 11.9001 12.0462 12.0553 15.0315 15.0315 k = 0.3404 0.1965 0.1390 ( 1859 PWs) bands (ev): -13.4692 -13.4674 -13.4627 -13.4627 -12.4629 -12.4629 -12.4328 -12.4328 -12.4150 -12.4127 -1.9668 -1.9668 3.0089 3.0089 7.3355 7.3355 7.5633 7.5688 9.5974 9.5974 11.9003 11.9003 12.0421 12.0506 15.0780 15.0780 k = 0.3511 0.2027 0.1433 ( 1859 PWs) bands (ev): -13.4691 -13.4673 -13.4624 -13.4624 -12.4625 -12.4625 -12.4330 -12.4330 -12.4145 -12.4123 -1.8922 -1.8922 2.8551 2.8551 7.3083 7.3083 7.5366 7.5419 9.5747 9.5747 11.8985 11.8985 12.0363 12.0441 15.1058 15.1058 k = 0.3617 0.2088 0.1477 ( 1859 PWs) bands (ev): -13.4689 -13.4673 -13.4622 -13.4622 -12.4622 -12.4622 -12.4331 -12.4331 -12.4139 -12.4119 -1.8175 -1.8175 2.7064 2.7064 7.2828 7.2828 7.5117 7.5167 9.5534 9.5534 11.8951 11.8951 12.0292 12.0364 15.1190 15.1190 k = 0.3723 0.2150 0.1520 ( 1868 PWs) bands (ev): -13.4688 -13.4672 -13.4619 -13.4619 -12.4619 -12.4619 -12.4333 -12.4333 -12.4134 -12.4115 -1.7428 -1.7428 2.5632 2.5632 7.2591 7.2591 7.4886 7.4932 9.5337 9.5337 11.8905 11.8905 12.0212 12.0277 15.1216 15.1216 k = 0.3830 0.2211 0.1564 ( 1868 PWs) bands (ev): -13.4687 -13.4672 -13.4617 -13.4617 -12.4616 -12.4616 -12.4334 -12.4334 -12.4129 -12.4111 -1.6689 -1.6689 2.4261 2.4261 7.2373 7.2373 7.4673 7.4716 9.5156 9.5156 11.8850 11.8850 12.0126 12.0184 15.1171 15.1171 k = 0.3936 0.2273 0.1607 ( 1862 PWs) bands (ev): -13.4685 -13.4672 -13.4614 -13.4614 -12.4613 -12.4613 -12.4336 -12.4336 -12.4125 -12.4108 -1.5962 -1.5962 2.2957 2.2957 7.2173 7.2173 7.4478 7.4517 9.4990 9.4990 11.8790 11.8790 12.0038 12.0090 15.1082 15.1082 k = 0.4043 0.2334 0.1650 ( 1859 PWs) bands (ev): -13.4684 -13.4672 -13.4612 -13.4612 -12.4611 -12.4611 -12.4337 -12.4337 -12.4120 -12.4105 -1.5256 -1.5256 2.1726 2.1726 7.1992 7.1992 7.4301 7.4337 9.4839 9.4839 11.8727 11.8727 11.9950 11.9996 15.0968 15.0968 k = 0.4149 0.2395 0.1694 ( 1868 PWs) bands (ev): -13.4683 -13.4672 -13.4610 -13.4610 -12.4609 -12.4609 -12.4338 -12.4338 -12.4116 -12.4102 -1.4577 -1.4577 2.0578 2.0578 7.1829 7.1829 7.4143 7.4175 9.4704 9.4704 11.8664 11.8664 11.9865 11.9905 15.0842 15.0842 k = 0.4255 0.2457 0.1737 ( 1868 PWs) bands (ev): -13.4682 -13.4672 -13.4609 -13.4609 -12.4607 -12.4607 -12.4339 -12.4339 -12.4113 -12.4100 -1.3936 -1.3936 1.9523 1.9523 7.1685 7.1685 7.4003 7.4032 9.4585 9.4585 11.8603 11.8603 11.9785 11.9820 15.0715 15.0715 k = 0.4362 0.2518 0.1781 ( 1868 PWs) bands (ev): -13.4680 -13.4672 -13.4607 -13.4607 -12.4605 -12.4605 -12.4340 -12.4340 -12.4109 -12.4099 -1.3343 -1.3343 1.8570 1.8570 7.1560 7.1560 7.3882 7.3907 9.4481 9.4481 11.8547 11.8547 11.9712 11.9742 15.0595 15.0595 k = 0.4468 0.2580 0.1824 ( 1868 PWs) bands (ev): -13.4679 -13.4672 -13.4606 -13.4606 -12.4603 -12.4603 -12.4341 -12.4341 -12.4106 -12.4097 -1.2810 -1.2810 1.7733 1.7733 7.1454 7.1454 7.3780 7.3801 9.4393 9.4393 11.8496 11.8496 11.9649 11.9673 15.0487 15.0487 k = 0.4574 0.2641 0.1868 ( 1871 PWs) bands (ev): -13.4678 -13.4672 -13.4605 -13.4605 -12.4602 -12.4602 -12.4341 -12.4341 -12.4104 -12.4096 -1.2350 -1.2350 1.7024 1.7024 7.1368 7.1368 7.3697 7.3713 9.4322 9.4322 11.8453 11.8453 11.9595 11.9614 15.0393 15.0393 k = 0.4681 0.2702 0.1911 ( 1871 PWs) bands (ev): -13.4677 -13.4673 -13.4604 -13.4604 -12.4601 -12.4601 -12.4342 -12.4342 -12.4101 -12.4096 -1.1975 -1.1975 1.6455 1.6455 7.1300 7.1300 7.3632 7.3645 9.4266 9.4266 11.8419 11.8419 11.9553 11.9567 15.0318 15.0318 k = 0.4787 0.2764 0.1954 ( 1871 PWs) bands (ev): -13.4676 -13.4673 -13.4604 -13.4604 -12.4600 -12.4600 -12.4342 -12.4342 -12.4099 -12.4096 -1.1698 -1.1698 1.6039 1.6039 7.1252 7.1252 7.3587 7.3595 9.4226 9.4226 11.8393 11.8393 11.9523 11.9532 15.0264 15.0264 k = 0.4894 0.2825 0.1998 ( 1865 PWs) bands (ev): -13.4676 -13.4674 -13.4603 -13.4603 -12.4600 -12.4600 -12.4342 -12.4342 -12.4098 -12.4096 -1.1527 -1.1527 1.5785 1.5785 7.1223 7.1223 7.3561 7.3565 9.4202 9.4202 11.8378 11.8378 11.9505 11.9510 15.0230 15.0230 k = 0.5000 0.2887 0.2041 ( 1850 PWs) bands (ev): -13.4675 -13.4675 -13.4603 -13.4603 -12.4600 -12.4600 -12.4342 -12.4342 -12.4097 -12.4097 -1.1469 -1.1469 1.5699 1.5699 7.1213 7.1213 7.3553 7.3553 9.4194 9.4194 11.8373 11.8373 11.9501 11.9501 15.0219 15.0219 k = 0.5000 0.2887 0.2041 ( 1850 PWs) bands (ev): -13.4675 -13.4675 -13.4603 -13.4603 -12.4600 -12.4600 -12.4342 -12.4342 -12.4097 -12.4097 -1.1469 -1.1469 1.5699 1.5699 7.1213 7.1213 7.3553 7.3553 9.4194 9.4194 11.8373 11.8373 11.9501 11.9501 15.0219 15.0219 k = 0.5037 0.2781 0.2101 ( 1859 PWs) bands (ev): -13.4675 -13.4675 -13.4606 -13.4600 -12.4604 -12.4596 -12.4343 -12.4341 -12.4097 -12.4097 -1.1460 -1.1452 1.5701 1.5710 7.1049 7.1207 7.3461 7.3466 9.4271 9.4400 11.8352 11.8406 11.9509 11.9510 15.0243 15.0348 k = 0.5074 0.2674 0.2161 ( 1865 PWs) bands (ev): -13.4675 -13.4675 -13.4608 -13.4598 -12.4608 -12.4591 -12.4344 -12.4340 -12.4097 -12.4097 -1.1425 -1.1408 1.5713 1.5731 7.0697 7.1027 7.3203 7.3236 9.4624 9.4870 11.8324 11.8437 11.9548 11.9559 15.0419 15.0627 k = 0.5110 0.2568 0.2221 ( 1869 PWs) bands (ev): -13.4675 -13.4675 -13.4610 -13.4595 -12.4612 -12.4587 -12.4344 -12.4339 -12.4098 -12.4098 -1.1363 -1.1337 1.5736 1.5763 7.0131 7.0640 7.2839 7.2926 9.5219 9.5564 11.8253 11.8426 11.9667 11.9694 15.0735 15.1046 k = 0.5147 0.2462 0.2281 ( 1869 PWs) bands (ev): -13.4675 -13.4674 -13.4612 -13.4592 -12.4616 -12.4582 -12.4344 -12.4337 -12.4098 -12.4098 -1.1275 -1.1240 1.5770 1.5806 6.9347 7.0016 7.2448 7.2588 9.6010 9.6433 11.8120 11.8342 11.9910 11.9945 15.1177 15.1589 k = 0.5184 0.2356 0.2341 ( 1864 PWs) bands (ev): -13.4675 -13.4674 -13.4614 -13.4588 -12.4619 -12.4578 -12.4343 -12.4335 -12.4099 -12.4099 -1.1160 -1.1117 1.5813 1.5859 6.8368 6.9157 7.2071 7.2242 9.6943 9.7422 11.7940 11.8194 12.0282 12.0316 15.1722 15.2231 k = 0.5221 0.2250 0.2401 ( 1864 PWs) bands (ev): -13.4675 -13.4674 -13.4615 -13.4585 -12.4623 -12.4573 -12.4342 -12.4332 -12.4100 -12.4100 -1.1019 -1.0968 1.5865 1.5922 6.7235 6.8110 7.1708 7.1891 9.7964 9.8480 11.7747 11.8020 12.0768 12.0798 15.2340 15.2945 k = 0.5257 0.2144 0.2461 ( 1862 PWs) bands (ev): -13.4675 -13.4674 -13.4616 -13.4582 -12.4626 -12.4568 -12.4341 -12.4329 -12.4101 -12.4101 -1.0852 -1.0792 1.5925 1.5993 6.5990 6.6927 7.1344 7.1527 9.9023 9.9556 11.7579 11.7859 12.1355 12.1379 15.2992 15.3691 k = 0.5294 0.2038 0.2522 ( 1859 PWs) bands (ev): -13.4676 -13.4673 -13.4617 -13.4579 -12.4629 -12.4564 -12.4340 -12.4327 -12.4103 -12.4102 -1.0658 -1.0590 1.5992 1.6072 6.4666 6.5652 7.0969 7.1146 10.0070 10.0602 11.7479 11.7753 12.2032 12.2051 15.3632 15.4419 k = 0.5331 0.1932 0.2582 ( 1857 PWs) bands (ev): -13.4676 -13.4673 -13.4617 -13.4576 -12.4632 -12.4559 -12.4339 -12.4323 -12.4104 -12.4103 -1.0439 -1.0362 1.6064 1.6156 6.3289 6.4315 7.0576 7.0748 10.1054 10.1568 11.7491 11.7744 12.2792 12.2807 15.4197 15.5064 k = 0.5368 0.1825 0.2642 ( 1855 PWs) bands (ev): -13.4677 -13.4672 -13.4618 -13.4572 -12.4635 -12.4554 -12.4337 -12.4320 -12.4106 -12.4104 -1.0193 -1.0107 1.6139 1.6245 6.1878 6.2941 7.0166 7.0330 10.1929 10.2404 11.7660 11.7876 12.3629 12.3640 15.4613 15.5544 k = 0.5404 0.1719 0.2702 ( 1857 PWs) bands (ev): -13.4678 -13.4672 -13.4617 -13.4569 -12.4638 -12.4549 -12.4335 -12.4316 -12.4108 -12.4106 -0.9922 -0.9827 1.6216 1.6337 6.0450 6.1546 6.9737 6.9895 10.2651 10.3069 11.8027 11.8189 12.4536 12.4545 15.4798 15.5766 k = 0.5441 0.1613 0.2762 ( 1855 PWs) bands (ev): -13.4679 -13.4671 -13.4617 -13.4566 -12.4641 -12.4545 -12.4332 -12.4312 -12.4110 -12.4107 -0.9624 -0.9521 1.6292 1.6428 5.9016 6.0145 6.9293 6.9445 10.3189 10.3536 11.8616 11.8714 12.5511 12.5517 15.4684 15.5658 k = 0.5478 0.1507 0.2822 ( 1849 PWs) bands (ev): -13.4680 -13.4671 -13.4616 -13.4563 -12.4644 -12.4540 -12.4329 -12.4308 -12.4112 -12.4109 -0.9302 -0.9190 1.6364 1.6518 5.7589 5.8750 6.8836 6.8983 10.3530 10.3801 11.9431 11.9460 12.6546 12.6552 15.4244 15.5198 k = 0.5515 0.1401 0.2882 ( 1848 PWs) bands (ev): -13.4681 -13.4670 -13.4615 -13.4560 -12.4646 -12.4536 -12.4326 -12.4304 -12.4114 -12.4110 -0.8954 -0.8833 1.6429 1.6601 5.6178 5.7370 6.8368 6.8511 10.3683 10.3880 12.0420 12.0455 12.7639 12.7644 15.3502 15.4427 k = 0.5551 0.1295 0.2942 ( 1852 PWs) bands (ev): -13.4682 -13.4669 -13.4614 -13.4557 -12.4649 -12.4532 -12.4323 -12.4300 -12.4117 -12.4111 -0.8580 -0.8451 1.6485 1.6676 5.4790 5.6015 6.7892 6.8031 10.3673 10.3802 12.1568 12.1658 12.8783 12.8790 15.2518 15.3418 k = 0.5588 0.1189 0.3002 ( 1854 PWs) bands (ev): -13.4683 -13.4668 -13.4612 -13.4554 -12.4651 -12.4528 -12.4319 -12.4296 -12.4119 -12.4113 -0.8182 -0.8044 1.6527 1.6739 5.3436 5.4693 6.7411 6.7547 10.3528 10.3600 12.2870 12.3002 12.9975 12.9986 15.1359 15.2244 k = 0.5625 0.1083 0.3062 ( 1850 PWs) bands (ev): -13.4685 -13.4667 -13.4611 -13.4551 -12.4653 -12.4524 -12.4315 -12.4291 -12.4122 -12.4114 -0.7760 -0.7612 1.6550 1.6784 5.2122 5.3412 6.6929 6.7062 10.3282 10.3306 12.4293 12.4453 13.1210 13.1226 15.0086 15.0968 k = 0.5662 0.0976 0.3122 ( 1848 PWs) bands (ev): -13.4686 -13.4667 -13.4609 -13.4549 -12.4655 -12.4521 -12.4311 -12.4287 -12.4125 -12.4116 -0.7313 -0.7157 1.6551 1.6807 5.0857 5.2181 6.6446 6.6576 10.2947 10.2960 12.5804 12.5976 13.2482 13.2507 14.8747 14.9636 k = 0.5699 0.0870 0.3182 ( 1846 PWs) bands (ev): -13.4687 -13.4666 -13.4607 -13.4546 -12.4657 -12.4518 -12.4306 -12.4282 -12.4128 -12.4117 -0.6843 -0.6678 1.6524 1.6803 4.9648 5.1006 6.5966 6.6094 10.2543 10.2586 12.7370 12.7539 13.3784 13.3824 14.7386 14.8290 k = 0.5735 0.0764 0.3242 ( 1848 PWs) bands (ev): -13.4689 -13.4665 -13.4605 -13.4544 -12.4659 -12.4515 -12.4301 -12.4278 -12.4130 -12.4118 -0.6350 -0.6176 1.6464 1.6766 4.8505 4.9897 6.5491 6.5617 10.2111 10.2177 12.8957 12.9105 13.5108 13.5171 14.6043 14.6968 k = 0.5772 0.0658 0.3302 ( 1847 PWs) bands (ev): -13.4690 -13.4664 -13.4603 -13.4542 -12.4661 -12.4513 -12.4296 -12.4274 -12.4133 -12.4119 -0.5835 -0.5652 1.6366 1.6690 4.7434 4.8859 6.5022 6.5146 10.1663 10.1747 13.0519 13.0628 13.6440 13.6541 14.4776 14.5721 k = 0.5809 0.0552 0.3362 ( 1847 PWs) bands (ev): -13.4691 -13.4663 -13.4601 -13.4540 -12.4663 -12.4511 -12.4291 -12.4269 -12.4136 -12.4119 -0.5299 -0.5107 1.6225 1.6570 4.6445 4.7902 6.4562 6.4685 10.1208 10.1306 13.1982 13.2034 13.7753 13.7927 14.3679 14.4627 k = 0.5846 0.0446 0.3422 ( 1847 PWs) bands (ev): -13.4692 -13.4662 -13.4599 -13.4538 -12.4664 -12.4509 -12.4285 -12.4265 -12.4139 -12.4120 -0.4743 -0.4542 1.6036 1.6401 4.5545 4.7032 6.4112 6.4234 10.0755 10.0863 13.3198 13.3207 13.8999 13.9312 14.2935 14.3816 k = 0.5882 0.0340 0.3482 ( 1847 PWs) bands (ev): -13.4694 -13.4661 -13.4597 -13.4536 -12.4666 -12.4508 -12.4280 -12.4262 -12.4142 -12.4120 -0.4169 -0.3958 1.5796 1.6177 4.4740 4.6254 6.3674 6.3794 10.0307 10.0423 13.3932 13.3953 14.0110 14.0675 14.2841 14.3492 k = 0.5919 0.0233 0.3542 ( 1853 PWs) bands (ev): -13.4695 -13.4661 -13.4595 -13.4534 -12.4667 -12.4507 -12.4274 -12.4258 -12.4145 -12.4120 -0.3578 -0.3359 1.5502 1.5897 4.4037 4.5574 6.3249 6.3369 9.9870 9.9992 13.3996 13.4064 14.1176 14.1995 14.3523 14.3835 k = 0.5956 0.0127 0.3602 ( 1853 PWs) bands (ev): -13.4696 -13.4660 -13.4593 -13.4533 -12.4668 -12.4507 -12.4268 -12.4255 -12.4148 -12.4120 -0.2973 -0.2745 1.5154 1.5558 4.3440 4.4997 6.2839 6.2958 9.9448 9.9573 13.3397 13.3611 14.2425 14.3306 14.4681 14.4782 k = 0.5993 0.0021 0.3662 ( 1849 PWs) bands (ev): -13.4697 -13.4659 -13.4591 -13.4532 -12.4669 -12.4507 -12.4262 -12.4252 -12.4151 -12.4120 -0.2359 -0.2121 1.4754 1.5162 4.2952 4.4523 6.2445 6.2563 9.9042 9.9169 13.2405 13.2750 14.3864 14.4673 14.6037 14.6072 k = 0.6029-0.0085 0.3722 ( 1849 PWs) bands (ev): -13.4698 -13.4658 -13.4588 -13.4531 -12.4670 -12.4507 -12.4257 -12.4250 -12.4153 -12.4119 -0.1738 -0.1492 1.4307 1.4714 4.2573 4.4154 6.2068 6.2185 9.8656 9.8783 13.1214 13.1657 14.5388 14.6085 14.7484 14.7516 k = 0.6066-0.0191 0.3782 ( 1854 PWs) bands (ev): -13.4699 -13.4658 -13.4586 -13.4530 -12.4671 -12.4508 -12.4251 -12.4247 -12.4156 -12.4119 -0.1119 -0.0865 1.3819 1.4221 4.2302 4.3888 6.1708 6.1826 9.8291 9.8417 12.9925 13.0438 14.6906 14.7487 14.8979 14.9029 k = 0.6103-0.0297 0.3842 ( 1854 PWs) bands (ev): -13.4700 -13.4657 -13.4585 -13.4530 -12.4672 -12.4509 -12.4245 -12.4245 -12.4158 -12.4118 -0.0511 -0.0248 1.3304 1.3697 4.2136 4.3724 6.1368 6.1485 9.7947 9.8072 12.8590 12.9155 14.8354 14.8832 15.0494 15.0553 k = 0.6140-0.0403 0.3902 ( 1852 PWs) bands (ev): -13.4700 -13.4657 -13.4583 -13.4529 -12.4672 -12.4510 -12.4244 -12.4240 -12.4160 -12.4117 0.0075 0.0345 1.2778 1.3159 4.2071 4.3656 6.1047 6.1164 9.7627 9.7749 12.7236 12.7840 14.9687 15.0087 15.1983 15.2025 k = 0.6176-0.0509 0.3962 ( 1854 PWs) bands (ev): -13.4701 -13.4657 -13.4581 -13.4529 -12.4673 -12.4512 -12.4242 -12.4235 -12.4162 -12.4116 0.0618 0.0895 1.2266 1.2632 4.2101 4.3680 6.0746 6.0864 9.7331 9.7450 12.5879 12.6515 15.0879 15.1229 15.3366 15.3369 k = 0.6213-0.0616 0.4022 ( 1850 PWs) bands (ev): -13.4702 -13.4656 -13.4580 -13.4529 -12.4673 -12.4513 -12.4241 -12.4231 -12.4164 -12.4115 0.1094 0.1377 1.1797 1.2149 4.2219 4.3790 6.0467 6.0585 9.7060 9.7174 12.4531 12.5191 15.1912 15.2238 15.4497 15.4539 k = 0.6250-0.0722 0.4082 ( 1850 PWs) bands (ev): -13.4703 -13.4656 -13.4578 -13.4529 -12.4673 -12.4516 -12.4240 -12.4227 -12.4165 -12.4113 0.1469 0.1754 1.1413 1.1750 4.2419 4.3980 6.0209 6.0328 9.6813 9.6923 12.3198 12.3878 15.2772 15.3097 15.5337 15.5399 k = 0.6250-0.0722 0.4082 ( 1850 PWs) bands (ev): -13.4703 -13.4656 -13.4578 -13.4529 -12.4673 -12.4516 -12.4240 -12.4227 -12.4165 -12.4113 0.1469 0.1754 1.1413 1.1750 4.2419 4.3980 6.0209 6.0328 9.6813 9.6923 12.3198 12.3878 15.2772 15.3097 15.5337 15.5399 k = 0.6188-0.0686 0.4185 ( 1850 PWs) bands (ev): -13.4703 -13.4656 -13.4578 -13.4529 -12.4673 -12.4515 -12.4241 -12.4226 -12.4165 -12.4114 0.1482 0.1768 1.1405 1.1743 4.2429 4.3992 6.0096 6.0283 9.6907 9.7072 12.3208 12.3887 15.2417 15.2916 15.5162 15.5329 k = 0.6125-0.0650 0.4287 ( 1856 PWs) bands (ev): -13.4703 -13.4655 -13.4578 -13.4529 -12.4674 -12.4514 -12.4241 -12.4226 -12.4165 -12.4114 0.1523 0.1810 1.1383 1.1721 4.2460 4.4025 5.9802 6.0111 9.7219 9.7484 12.3237 12.3916 15.1584 15.2317 15.4657 15.5006 k = 0.6062-0.0613 0.4389 ( 1858 PWs) bands (ev): -13.4704 -13.4654 -13.4578 -13.4530 -12.4675 -12.4513 -12.4242 -12.4225 -12.4165 -12.4114 0.1591 0.1880 1.1347 1.1685 4.2511 4.4080 5.9362 5.9797 9.7758 9.8127 12.3286 12.3963 15.0497 15.1396 15.3827 15.4351 k = 0.6000-0.0577 0.4491 ( 1856 PWs) bands (ev): -13.4705 -13.4652 -13.4578 -13.4530 -12.4676 -12.4510 -12.4242 -12.4224 -12.4166 -12.4115 0.1687 0.1978 1.1294 1.1634 4.2583 4.4157 5.8799 5.9352 9.8516 9.8981 12.3355 12.4028 14.9266 15.0278 15.2736 15.3392 k = 0.5938-0.0541 0.4593 ( 1858 PWs) bands (ev): -13.4706 -13.4650 -13.4578 -13.4530 -12.4677 -12.4507 -12.4243 -12.4223 -12.4166 -12.4116 0.1809 0.2104 1.1225 1.1566 4.2675 4.4256 5.8134 5.8793 9.9475 10.0025 12.3443 12.4112 14.7950 14.9041 15.1464 15.2211 k = 0.5875-0.0505 0.4695 ( 1858 PWs) bands (ev): -13.4708 -13.4648 -13.4578 -13.4530 -12.4678 -12.4504 -12.4244 -12.4222 -12.4166 -12.4118 0.1959 0.2258 1.1137 1.1480 4.2786 4.4377 5.7387 5.8140 10.0615 10.1239 12.3549 12.4213 14.6584 14.7732 15.0073 15.0882 k = 0.5813-0.0469 0.4797 ( 1853 PWs) bands (ev): -13.4709 -13.4646 -13.4578 -13.4531 -12.4680 -12.4500 -12.4245 -12.4221 -12.4167 -12.4119 0.2137 0.2440 1.1031 1.1375 4.2917 4.4520 5.6580 5.7414 10.1918 10.2604 12.3675 12.4332 14.5188 14.6380 14.8607 14.9460 k = 0.5750-0.0433 0.4899 ( 1853 PWs) bands (ev): -13.4710 -13.4643 -13.4578 -13.4531 -12.4682 -12.4496 -12.4246 -12.4220 -12.4167 -12.4121 0.2341 0.2650 1.0904 1.1249 4.3067 4.4684 5.5732 5.6636 10.3363 10.4100 12.3819 12.4467 14.3776 14.5003 14.7095 14.7981 k = 0.5687-0.0397 0.5001 ( 1850 PWs) bands (ev): -13.4712 -13.4641 -13.4578 -13.4532 -12.4683 -12.4492 -12.4247 -12.4219 -12.4167 -12.4123 0.2572 0.2887 1.0754 1.1101 4.3235 4.4869 5.4863 5.5824 10.4934 10.5712 12.3980 12.4618 14.2357 14.3614 14.5558 14.6469 k = 0.5625-0.0361 0.5103 ( 1846 PWs) bands (ev): -13.4713 -13.4638 -13.4578 -13.4532 -12.4685 -12.4488 -12.4247 -12.4218 -12.4167 -12.4125 0.2831 0.3153 1.0579 1.0927 4.3421 4.5075 5.3988 5.4996 10.6614 10.7423 12.4158 12.4782 14.0937 14.2223 14.4011 14.4941 k = 0.5563-0.0325 0.5205 ( 1854 PWs) bands (ev): -13.4714 -13.4636 -13.4578 -13.4532 -12.4686 -12.4484 -12.4248 -12.4218 -12.4167 -12.4127 0.3116 0.3446 1.0378 1.0726 4.3622 4.5301 5.3122 5.4166 10.8390 10.9222 12.4352 12.4959 13.9523 14.0834 14.2463 14.3411 k = 0.5500-0.0289 0.5307 ( 1852 PWs) bands (ev): -13.4715 -13.4634 -13.4577 -13.4533 -12.4688 -12.4480 -12.4249 -12.4217 -12.4166 -12.4129 0.3428 0.3768 1.0148 1.0495 4.3838 4.5548 5.2280 5.3348 11.0249 11.1094 12.4561 12.5145 13.8117 13.9456 14.0925 14.1888 k = 0.5437-0.0253 0.5409 ( 1850 PWs) bands (ev): -13.4716 -13.4632 -13.4577 -13.4533 -12.4689 -12.4476 -12.4250 -12.4217 -12.4165 -12.4131 0.3766 0.4117 0.9888 1.0232 4.4065 4.5815 5.1473 5.2553 11.2178 11.3029 12.4781 12.5337 13.6725 13.8091 13.9406 14.0383 k = 0.5375-0.0217 0.5511 ( 1850 PWs) bands (ev): -13.4717 -13.4630 -13.4577 -13.4534 -12.4690 -12.4472 -12.4250 -12.4217 -12.4164 -12.4134 0.4131 0.4493 0.9596 0.9935 4.4302 4.6100 5.0716 5.1792 11.4166 11.5013 12.5012 12.5529 13.5350 13.6746 13.7917 13.8907 k = 0.5312-0.0180 0.5613 ( 1856 PWs) bands (ev): -13.4717 -13.4629 -13.4577 -13.4534 -12.4691 -12.4469 -12.4251 -12.4216 -12.4163 -12.4137 0.4521 0.4897 0.9271 0.9602 4.4541 4.6403 5.0020 5.1074 11.6200 11.7028 12.5248 12.5716 13.3998 13.5422 13.6473 13.7472 k = 0.5250-0.0144 0.5715 ( 1858 PWs) bands (ev): -13.4718 -13.4628 -13.4576 -13.4534 -12.4692 -12.4467 -12.4251 -12.4216 -12.4161 -12.4139 0.4934 0.5329 0.8912 0.9231 4.4775 4.6723 4.9401 5.0407 11.8261 11.9052 12.5483 12.5886 13.2676 13.4126 13.5096 13.6099 k = 0.5188-0.0108 0.5818 ( 1864 PWs) bands (ev): -13.4718 -13.4627 -13.4576 -13.4534 -12.4692 -12.4464 -12.4251 -12.4217 -12.4159 -12.4142 0.5367 0.5788 0.8522 0.8820 4.4991 4.7056 4.8877 4.9801 12.0318 12.1036 12.5713 12.6028 13.1398 13.2868 13.3825 13.4817 k = 0.5125-0.0072 0.5920 ( 1860 PWs) bands (ev): -13.4718 -13.4626 -13.4576 -13.4535 -12.4693 -12.4463 -12.4252 -12.4217 -12.4157 -12.4144 0.5811 0.6273 0.8110 0.8369 4.5170 4.7394 4.8473 4.9266 12.2291 12.2867 12.5940 12.6145 13.0197 13.1680 13.2729 13.3675 k = 0.5062-0.0036 0.6022 ( 1856 PWs) bands (ev): -13.4719 -13.4626 -13.4576 -13.4535 -12.4693 -12.4462 -12.4252 -12.4217 -12.4156 -12.4146 0.6230 0.6783 0.7709 0.7881 4.5287 4.7705 4.8222 4.8832 12.3914 12.4235 12.6195 12.6348 12.9167 13.0677 13.1946 13.2758 k = 0.5000-0.0000 0.6124 ( 1856 PWs) bands (ev): -13.4719 -13.4626 -13.4576 -13.4535 -12.4693 -12.4462 -12.4252 -12.4217 -12.4155 -12.4147 0.6457 0.7231 0.7438 0.7490 4.5327 4.7854 4.8156 4.8623 12.4518 12.4695 12.6434 12.6619 12.8680 13.0208 13.1696 13.2296 k = 0.5000-0.0000 0.6124 ( 1856 PWs) bands (ev): -13.4719 -13.4626 -13.4576 -13.4535 -12.4693 -12.4462 -12.4252 -12.4217 -12.4155 -12.4147 0.6457 0.7231 0.7438 0.7490 4.5327 4.7854 4.8156 4.8623 12.4518 12.4695 12.6434 12.6619 12.8680 13.0208 13.1696 13.2296 k = 0.5000 0.0074 0.6019 ( 1856 PWs) bands (ev): -13.4719 -13.4626 -13.4576 -13.4535 -12.4693 -12.4462 -12.4252 -12.4217 -12.4155 -12.4146 0.6025 0.6521 0.7916 0.8145 4.5230 4.7583 4.8267 4.8972 12.4274 12.4431 12.6566 12.6653 12.8543 13.0216 13.1673 13.2890 k = 0.5000 0.0148 0.5914 ( 1860 PWs) bands (ev): -13.4718 -13.4626 -13.4577 -13.4534 -12.4693 -12.4462 -12.4253 -12.4217 -12.4155 -12.4146 0.5299 0.5716 0.8627 0.8936 4.4991 4.7132 4.8639 4.9572 12.3718 12.3851 12.6306 12.6743 12.8682 13.0055 13.2314 13.3875 k = 0.5000 0.0222 0.5810 ( 1864 PWs) bands (ev): -13.4718 -13.4626 -13.4578 -13.4534 -12.4692 -12.4463 -12.4254 -12.4218 -12.4154 -12.4146 0.4531 0.4911 0.9370 0.9716 4.4692 4.6700 4.9169 5.0240 12.3050 12.3168 12.5577 12.6518 12.9273 13.0181 13.3303 13.4968 k = 0.5000 0.0296 0.5705 ( 1856 PWs) bands (ev): -13.4718 -13.4627 -13.4579 -13.4534 -12.4691 -12.4464 -12.4255 -12.4220 -12.4153 -12.4145 0.3756 0.4111 1.0109 1.0480 4.4394 4.6320 4.9796 5.0952 12.2349 12.2457 12.4697 12.5926 13.0062 13.0702 13.4416 13.6121 k = 0.5000 0.0370 0.5600 ( 1852 PWs) bands (ev): -13.4717 -13.4628 -13.4580 -13.4534 -12.4690 -12.4465 -12.4257 -12.4221 -12.4152 -12.4145 0.2982 0.3318 1.0831 1.1220 4.4129 4.6003 5.0488 5.1699 12.1646 12.1743 12.3777 12.5151 13.0937 13.1449 13.5594 13.7319 k = 0.5000 0.0444 0.5496 ( 1852 PWs) bands (ev): -13.4716 -13.4628 -13.4582 -13.4533 -12.4689 -12.4466 -12.4260 -12.4223 -12.4151 -12.4144 0.2215 0.2535 1.1528 1.1932 4.3917 4.5755 5.1226 5.2475 12.0952 12.1039 12.2854 12.4308 13.1858 13.2308 13.6815 13.8552 k = 0.5000 0.0518 0.5391 ( 1854 PWs) bands (ev): -13.4715 -13.4629 -13.4584 -13.4533 -12.4688 -12.4468 -12.4263 -12.4226 -12.4150 -12.4143 0.1458 0.1764 1.2195 1.2611 4.3772 4.5584 5.2001 5.3275 12.0277 12.0346 12.1946 12.3447 13.2808 13.3228 13.8072 13.9815 k = 0.5000 0.0592 0.5286 ( 1856 PWs) bands (ev): -13.4714 -13.4631 -13.4586 -13.4533 -12.4687 -12.4470 -12.4266 -12.4228 -12.4149 -12.4142 0.0713 0.1006 1.2825 1.3250 4.3703 4.5495 5.2805 5.4098 11.9621 11.9665 12.1061 12.2593 13.3777 13.4183 13.9359 14.1107 k = 0.5000 0.0666 0.5182 ( 1852 PWs) bands (ev): -13.4713 -13.4632 -13.4588 -13.4533 -12.4685 -12.4472 -12.4269 -12.4231 -12.4147 -12.4141 -0.0017 0.0263 1.3413 1.3844 4.3719 4.5493 5.3633 5.4938 11.8986 11.8990 12.0211 12.1760 13.4754 13.5156 14.0672 14.2423 k = 0.5000 0.0740 0.5077 ( 1854 PWs) bands (ev): -13.4712 -13.4633 -13.4591 -13.4534 -12.4684 -12.4474 -12.4273 -12.4234 -12.4146 -12.4139 -0.0731 -0.0463 1.3955 1.4388 4.3826 4.5583 5.4479 5.5793 11.8312 11.8370 11.9408 12.0957 13.5732 13.6133 14.2010 14.3762 k = 0.5000 0.0814 0.4972 ( 1852 PWs) bands (ev): -13.4711 -13.4635 -13.4593 -13.4534 -12.4682 -12.4477 -12.4276 -12.4238 -12.4144 -12.4138 -0.1428 -0.1171 1.4447 1.4878 4.4029 4.5768 5.5340 5.6659 11.7619 11.7766 11.8668 12.0196 13.6698 13.7100 14.3370 14.5121 k = 0.5000 0.0888 0.4868 ( 1850 PWs) bands (ev): -13.4709 -13.4637 -13.4595 -13.4535 -12.4680 -12.4480 -12.4280 -12.4241 -12.4142 -12.4136 -0.2107 -0.1861 1.4887 1.5312 4.4331 4.6051 5.6212 5.7533 11.6899 11.7162 11.8007 11.9485 13.7637 13.8037 14.4750 14.6498 k = 0.5000 0.0962 0.4763 ( 1850 PWs) bands (ev): -13.4708 -13.4639 -13.4597 -13.4535 -12.4678 -12.4483 -12.4284 -12.4246 -12.4140 -12.4134 -0.2766 -0.2530 1.5271 1.5688 4.4735 4.6434 5.7092 5.8412 11.6154 11.6545 11.7430 11.8835 13.8524 13.8916 14.6148 14.7889 k = 0.5000 0.1036 0.4658 ( 1850 PWs) bands (ev): -13.4706 -13.4641 -13.4599 -13.4536 -12.4676 -12.4486 -12.4288 -12.4250 -12.4138 -12.4133 -0.3405 -0.3180 1.5601 1.6006 4.5241 4.6916 5.7975 5.9292 11.5390 11.5907 11.6932 11.8254 13.9322 13.9692 14.7558 14.9288 k = 0.5000 0.1110 0.4554 ( 1850 PWs) bands (ev): -13.4704 -13.4643 -13.4601 -13.4538 -12.4673 -12.4490 -12.4292 -12.4254 -12.4136 -12.4131 -0.4023 -0.3807 1.5878 1.6266 4.5847 4.7496 5.8860 6.0171 11.4617 11.5241 11.6505 11.7747 13.9973 14.0298 14.8972 15.0678 k = 0.5000 0.1184 0.4449 ( 1850 PWs) bands (ev): -13.4702 -13.4645 -13.4603 -13.4539 -12.4671 -12.4494 -12.4296 -12.4259 -12.4134 -12.4129 -0.4619 -0.4413 1.6102 1.6471 4.6551 4.8172 5.9742 6.1044 11.3840 11.4550 11.6139 11.7314 14.0380 14.0638 15.0355 15.1983 k = 0.5000 0.1258 0.4344 ( 1854 PWs) bands (ev): -13.4701 -13.4647 -13.4605 -13.4541 -12.4669 -12.4498 -12.4300 -12.4264 -12.4132 -12.4127 -0.5192 -0.4996 1.6277 1.6626 4.7348 4.8939 6.0618 6.1909 11.3061 11.3836 11.5832 11.6952 14.0381 14.0633 15.1363 15.2479 k = 0.5000 0.1332 0.4240 ( 1854 PWs) bands (ev): -13.4699 -13.4650 -13.4607 -13.4542 -12.4666 -12.4502 -12.4304 -12.4269 -12.4130 -12.4125 -0.5743 -0.5557 1.6407 1.6734 4.8233 4.9793 6.1485 6.2761 11.2279 11.3101 11.5580 11.6658 13.9829 14.0246 15.1297 15.2417 k = 0.5000 0.1406 0.4135 ( 1848 PWs) bands (ev): -13.4697 -13.4652 -13.4608 -13.4544 -12.4664 -12.4506 -12.4308 -12.4274 -12.4127 -12.4123 -0.6270 -0.6093 1.6496 1.6800 4.9201 5.0729 6.2340 6.3597 11.1494 11.2348 11.5382 11.6427 13.8787 13.9429 15.1358 15.2270 k = 0.5000 0.1480 0.4030 ( 1848 PWs) bands (ev): -13.4695 -13.4654 -13.4610 -13.4547 -12.4661 -12.4510 -12.4311 -12.4279 -12.4125 -12.4121 -0.6773 -0.6606 1.6549 1.6830 5.0245 5.1740 6.3179 6.4414 11.0701 11.1576 11.5237 11.6255 13.7410 13.8240 15.1726 15.2510 k = 0.5000 0.1554 0.3925 ( 1854 PWs) bands (ev): -13.4693 -13.4656 -13.4611 -13.4549 -12.4659 -12.4515 -12.4315 -12.4284 -12.4123 -12.4119 -0.7252 -0.7094 1.6571 1.6829 5.1357 5.2820 6.4000 6.5208 10.9897 11.0783 11.5147 11.6142 13.5843 13.6803 15.2291 15.3026 k = 0.5000 0.1628 0.3821 ( 1850 PWs) bands (ev): -13.4691 -13.4659 -13.4613 -13.4551 -12.4656 -12.4520 -12.4318 -12.4289 -12.4120 -12.4117 -0.7706 -0.7557 1.6567 1.6802 5.2533 5.3962 6.4798 6.5976 10.9078 10.9965 11.5110 11.6083 13.4190 13.5228 15.2951 15.3691 k = 0.5000 0.1702 0.3716 ( 1852 PWs) bands (ev): -13.4689 -13.4661 -13.4614 -13.4554 -12.4653 -12.4524 -12.4322 -12.4293 -12.4118 -12.4115 -0.8136 -0.7996 1.6540 1.6754 5.3763 5.5159 6.5571 6.6714 10.8236 10.9118 11.5127 11.6078 13.2519 13.3597 15.3628 15.4405 k = 0.5000 0.1776 0.3611 ( 1852 PWs) bands (ev): -13.4687 -13.4663 -13.4615 -13.4557 -12.4650 -12.4529 -12.4325 -12.4298 -12.4116 -12.4113 -0.8540 -0.8409 1.6497 1.6689 5.5041 5.6404 6.6317 6.7420 10.7368 10.8236 11.5195 11.6123 13.0876 13.1965 15.4252 15.5084 k = 0.5000 0.1850 0.3507 ( 1854 PWs) bands (ev): -13.4685 -13.4664 -13.4616 -13.4560 -12.4648 -12.4534 -12.4327 -12.4303 -12.4113 -12.4112 -0.8919 -0.8797 1.6440 1.6613 5.6360 5.7689 6.7031 6.8090 10.6467 10.7315 11.5313 11.6216 12.9292 13.0370 15.4760 15.5652 k = 0.5000 0.1925 0.3402 ( 1854 PWs) bands (ev): -13.4683 -13.4666 -13.4617 -13.4563 -12.4645 -12.4539 -12.4330 -12.4307 -12.4111 -12.4110 -0.9272 -0.9159 1.6373 1.6527 5.7711 5.9007 6.7713 6.8722 10.5527 10.6351 11.5480 11.6354 12.7793 12.8840 15.5095 15.6039 k = 0.5000 0.1999 0.3297 ( 1856 PWs) bands (ev): -13.4682 -13.4668 -13.4617 -13.4566 -12.4642 -12.4544 -12.4333 -12.4312 -12.4109 -12.4108 -0.9599 -0.9495 1.6299 1.6437 5.9087 6.0348 6.8360 6.9314 10.4547 10.5339 11.5690 11.6532 12.6395 12.7394 15.5215 15.6190 k = 0.5000 0.2073 0.3193 ( 1856 PWs) bands (ev): -13.4680 -13.4669 -13.4618 -13.4569 -12.4639 -12.4548 -12.4335 -12.4316 -12.4107 -12.4106 -0.9900 -0.9805 1.6222 1.6344 6.0478 6.1702 6.8970 6.9863 10.3524 10.4281 11.5940 11.6745 12.5112 12.6050 15.5107 15.6078 k = 0.5000 0.2147 0.3088 ( 1856 PWs) bands (ev): -13.4679 -13.4670 -13.4618 -13.4572 -12.4636 -12.4553 -12.4337 -12.4319 -12.4106 -12.4105 -1.0176 -1.0089 1.6145 1.6252 6.1873 6.3057 6.9542 7.0371 10.2461 10.3180 11.6224 11.6986 12.3953 12.4818 15.4786 15.5720 k = 0.5000 0.2221 0.2983 ( 1858 PWs) bands (ev): -13.4678 -13.4671 -13.4618 -13.4575 -12.4633 -12.4558 -12.4339 -12.4323 -12.4104 -12.4103 -1.0425 -1.0347 1.6068 1.6162 6.3260 6.4399 7.0078 7.0835 10.1364 10.2043 11.6533 11.7246 12.2924 12.3706 15.4297 15.5167 k = 0.5000 0.2295 0.2879 ( 1862 PWs) bands (ev): -13.4677 -13.4672 -13.4617 -13.4579 -12.4630 -12.4563 -12.4340 -12.4326 -12.4103 -12.4102 -1.0647 -1.0578 1.5996 1.6076 6.4622 6.5710 7.0577 7.1258 10.0245 10.0883 11.6858 11.7516 12.2029 12.2721 15.3694 15.4484 k = 0.5000 0.2369 0.2774 ( 1862 PWs) bands (ev): -13.4676 -13.4673 -13.4616 -13.4582 -12.4626 -12.4568 -12.4341 -12.4329 -12.4101 -12.4101 -1.0843 -1.0783 1.5928 1.5997 6.5939 6.6966 7.1046 7.1642 9.9123 9.9718 11.7188 11.7783 12.1267 12.1864 15.3034 15.3736 k = 0.5000 0.2443 0.2669 ( 1862 PWs) bands (ev): -13.4676 -13.4674 -13.4615 -13.4585 -12.4623 -12.4573 -12.4342 -12.4332 -12.4100 -12.4100 -1.1013 -1.0961 1.5867 1.5925 6.7185 6.8133 7.1490 7.1994 9.8024 9.8572 11.7508 11.8031 12.0640 12.1136 15.2369 15.2978 k = 0.5000 0.2517 0.2565 ( 1868 PWs) bands (ev): -13.4675 -13.4674 -13.4614 -13.4588 -12.4619 -12.4577 -12.4343 -12.4335 -12.4099 -12.4099 -1.1156 -1.1113 1.5815 1.5861 6.8325 6.9168 7.1924 7.2321 9.6980 9.7475 11.7803 11.8240 12.0152 12.0540 15.1743 15.2255 k = 0.5000 0.2591 0.2460 ( 1870 PWs) bands (ev): -13.4675 -13.4674 -13.4612 -13.4592 -12.4616 -12.4582 -12.4344 -12.4337 -12.4098 -12.4098 -1.1272 -1.1238 1.5771 1.5807 6.9317 7.0017 7.2361 7.2637 9.6034 9.6463 11.8050 11.8386 11.9808 12.0078 15.1191 15.1605 k = 0.5000 0.2665 0.2355 ( 1866 PWs) bands (ev): -13.4675 -13.4675 -13.4610 -13.4595 -12.4612 -12.4587 -12.4344 -12.4339 -12.4098 -12.4098 -1.1361 -1.1336 1.5737 1.5764 7.0115 7.0637 7.2798 7.2948 9.5233 9.5581 11.8226 11.8449 11.9611 11.9758 15.0743 15.1056 k = 0.5000 0.2739 0.2251 ( 1866 PWs) bands (ev): -13.4675 -13.4675 -13.4608 -13.4598 -12.4608 -12.4591 -12.4344 -12.4340 -12.4097 -12.4097 -1.1424 -1.1407 1.5713 1.5731 7.0690 7.1024 7.3189 7.3242 9.4630 9.4878 11.8318 11.8442 11.9529 11.9580 15.0422 15.0632 k = 0.5000 0.2813 0.2146 ( 1866 PWs) bands (ev): -13.4675 -13.4675 -13.4606 -13.4600 -12.4604 -12.4596 -12.4343 -12.4341 -12.4097 -12.4097 -1.1460 -1.1451 1.5701 1.5710 7.1047 7.1207 7.3459 7.3466 9.4273 9.4402 11.8351 11.8406 11.9506 11.9513 15.0244 15.0350 k = 0.5000 0.2887 0.2041 ( 1850 PWs) bands (ev): -13.4675 -13.4675 -13.4603 -13.4603 -12.4600 -12.4600 -12.4342 -12.4342 -12.4097 -12.4097 -1.1469 -1.1469 1.5699 1.5699 7.1213 7.1213 7.3553 7.3553 9.4194 9.4194 11.8373 11.8373 11.9501 11.9501 15.0219 15.0219 k = 0.5000 0.2887 0.2041 ( 1850 PWs) bands (ev): -13.4675 -13.4675 -13.4603 -13.4603 -12.4600 -12.4600 -12.4342 -12.4342 -12.4097 -12.4097 -1.1469 -1.1469 1.5699 1.5699 7.1213 7.1213 7.3553 7.3553 9.4194 9.4194 11.8373 11.8373 11.9501 11.9501 15.0219 15.0219 k = 0.4963 0.2866 0.2161 ( 1859 PWs) bands (ev): -13.4675 -13.4675 -13.4606 -13.4600 -12.4604 -12.4596 -12.4343 -12.4341 -12.4097 -12.4097 -1.1460 -1.1452 1.5701 1.5710 7.1049 7.1207 7.3461 7.3466 9.4271 9.4400 11.8352 11.8406 11.9509 11.9510 15.0243 15.0348 k = 0.4926 0.2844 0.2281 ( 1865 PWs) bands (ev): -13.4675 -13.4675 -13.4608 -13.4598 -12.4608 -12.4591 -12.4344 -12.4340 -12.4097 -12.4097 -1.1425 -1.1408 1.5713 1.5731 7.0697 7.1027 7.3203 7.3236 9.4624 9.4870 11.8324 11.8437 11.9548 11.9559 15.0419 15.0627 k = 0.4890 0.2823 0.2401 ( 1869 PWs) bands (ev): -13.4675 -13.4675 -13.4610 -13.4595 -12.4612 -12.4587 -12.4344 -12.4339 -12.4098 -12.4098 -1.1363 -1.1337 1.5736 1.5763 7.0131 7.0640 7.2839 7.2926 9.5219 9.5564 11.8253 11.8426 11.9667 11.9694 15.0735 15.1046 k = 0.4853 0.2802 0.2522 ( 1869 PWs) bands (ev): -13.4675 -13.4674 -13.4612 -13.4592 -12.4616 -12.4582 -12.4344 -12.4337 -12.4098 -12.4098 -1.1275 -1.1240 1.5770 1.5806 6.9347 7.0016 7.2448 7.2588 9.6010 9.6433 11.8120 11.8342 11.9910 11.9945 15.1177 15.1589 k = 0.4816 0.2781 0.2642 ( 1864 PWs) bands (ev): -13.4675 -13.4674 -13.4614 -13.4588 -12.4619 -12.4578 -12.4343 -12.4335 -12.4099 -12.4099 -1.1160 -1.1117 1.5813 1.5859 6.8368 6.9157 7.2071 7.2242 9.6943 9.7422 11.7940 11.8194 12.0282 12.0316 15.1722 15.2231 k = 0.4779 0.2759 0.2762 ( 1864 PWs) bands (ev): -13.4675 -13.4674 -13.4615 -13.4585 -12.4623 -12.4573 -12.4342 -12.4332 -12.4100 -12.4100 -1.1019 -1.0968 1.5865 1.5922 6.7235 6.8110 7.1708 7.1891 9.7964 9.8480 11.7747 11.8020 12.0768 12.0798 15.2340 15.2945 k = 0.4743 0.2738 0.2882 ( 1862 PWs) bands (ev): -13.4675 -13.4674 -13.4616 -13.4582 -12.4626 -12.4568 -12.4341 -12.4329 -12.4101 -12.4101 -1.0852 -1.0792 1.5925 1.5993 6.5990 6.6927 7.1344 7.1527 9.9023 9.9556 11.7579 11.7859 12.1355 12.1379 15.2992 15.3691 k = 0.4706 0.2717 0.3002 ( 1859 PWs) bands (ev): -13.4676 -13.4673 -13.4617 -13.4579 -12.4629 -12.4564 -12.4340 -12.4327 -12.4103 -12.4102 -1.0658 -1.0590 1.5992 1.6072 6.4666 6.5652 7.0969 7.1146 10.0070 10.0602 11.7479 11.7753 12.2032 12.2051 15.3632 15.4419 k = 0.4669 0.2696 0.3122 ( 1857 PWs) bands (ev): -13.4676 -13.4673 -13.4617 -13.4576 -12.4632 -12.4559 -12.4339 -12.4323 -12.4104 -12.4103 -1.0439 -1.0362 1.6064 1.6156 6.3289 6.4315 7.0576 7.0748 10.1054 10.1568 11.7491 11.7744 12.2792 12.2807 15.4197 15.5064 k = 0.4632 0.2674 0.3242 ( 1855 PWs) bands (ev): -13.4677 -13.4672 -13.4618 -13.4572 -12.4635 -12.4554 -12.4337 -12.4320 -12.4106 -12.4104 -1.0193 -1.0107 1.6139 1.6245 6.1878 6.2941 7.0166 7.0330 10.1929 10.2404 11.7660 11.7876 12.3629 12.3640 15.4613 15.5544 k = 0.4596 0.2653 0.3362 ( 1857 PWs) bands (ev): -13.4678 -13.4672 -13.4617 -13.4569 -12.4638 -12.4549 -12.4335 -12.4316 -12.4108 -12.4106 -0.9922 -0.9827 1.6216 1.6337 6.0450 6.1546 6.9737 6.9895 10.2651 10.3069 11.8027 11.8189 12.4536 12.4545 15.4798 15.5766 k = 0.4559 0.2632 0.3482 ( 1855 PWs) bands (ev): -13.4679 -13.4671 -13.4617 -13.4566 -12.4641 -12.4545 -12.4332 -12.4312 -12.4110 -12.4107 -0.9624 -0.9521 1.6292 1.6428 5.9016 6.0145 6.9293 6.9445 10.3189 10.3536 11.8616 11.8714 12.5511 12.5517 15.4684 15.5658 k = 0.4522 0.2611 0.3602 ( 1849 PWs) bands (ev): -13.4680 -13.4671 -13.4616 -13.4563 -12.4644 -12.4540 -12.4329 -12.4308 -12.4112 -12.4109 -0.9302 -0.9190 1.6364 1.6518 5.7589 5.8750 6.8836 6.8983 10.3530 10.3801 11.9431 11.9460 12.6546 12.6552 15.4244 15.5198 k = 0.4485 0.2590 0.3722 ( 1848 PWs) bands (ev): -13.4681 -13.4670 -13.4615 -13.4560 -12.4646 -12.4536 -12.4326 -12.4304 -12.4114 -12.4110 -0.8954 -0.8833 1.6429 1.6601 5.6178 5.7370 6.8368 6.8511 10.3683 10.3880 12.0420 12.0455 12.7639 12.7644 15.3502 15.4427 k = 0.4449 0.2568 0.3842 ( 1852 PWs) bands (ev): -13.4682 -13.4669 -13.4614 -13.4557 -12.4649 -12.4532 -12.4323 -12.4300 -12.4117 -12.4111 -0.8580 -0.8451 1.6485 1.6676 5.4790 5.6015 6.7892 6.8031 10.3673 10.3802 12.1568 12.1658 12.8783 12.8790 15.2518 15.3418 k = 0.4412 0.2547 0.3962 ( 1854 PWs) bands (ev): -13.4683 -13.4668 -13.4612 -13.4554 -12.4651 -12.4528 -12.4319 -12.4296 -12.4119 -12.4113 -0.8182 -0.8044 1.6527 1.6739 5.3436 5.4693 6.7411 6.7547 10.3528 10.3600 12.2870 12.3002 12.9975 12.9986 15.1359 15.2244 k = 0.4375 0.2526 0.4082 ( 1850 PWs) bands (ev): -13.4685 -13.4667 -13.4611 -13.4551 -12.4653 -12.4524 -12.4315 -12.4291 -12.4122 -12.4114 -0.7760 -0.7612 1.6550 1.6784 5.2122 5.3412 6.6929 6.7062 10.3282 10.3306 12.4293 12.4453 13.1210 13.1226 15.0086 15.0968 k = 0.4338 0.2505 0.4203 ( 1848 PWs) bands (ev): -13.4686 -13.4667 -13.4609 -13.4549 -12.4655 -12.4521 -12.4311 -12.4287 -12.4125 -12.4116 -0.7313 -0.7157 1.6551 1.6807 5.0857 5.2181 6.6446 6.6576 10.2947 10.2960 12.5804 12.5976 13.2482 13.2507 14.8747 14.9636 k = 0.4301 0.2483 0.4323 ( 1846 PWs) bands (ev): -13.4687 -13.4666 -13.4607 -13.4546 -12.4657 -12.4518 -12.4306 -12.4282 -12.4128 -12.4117 -0.6843 -0.6678 1.6524 1.6803 4.9648 5.1006 6.5966 6.6094 10.2543 10.2586 12.7370 12.7539 13.3784 13.3824 14.7386 14.8290 k = 0.4265 0.2462 0.4443 ( 1848 PWs) bands (ev): -13.4689 -13.4665 -13.4605 -13.4544 -12.4659 -12.4515 -12.4301 -12.4278 -12.4130 -12.4118 -0.6350 -0.6176 1.6464 1.6766 4.8505 4.9897 6.5491 6.5617 10.2111 10.2177 12.8957 12.9105 13.5108 13.5171 14.6043 14.6968 k = 0.4228 0.2441 0.4563 ( 1847 PWs) bands (ev): -13.4690 -13.4664 -13.4603 -13.4542 -12.4661 -12.4513 -12.4296 -12.4274 -12.4133 -12.4119 -0.5835 -0.5652 1.6366 1.6690 4.7434 4.8859 6.5022 6.5146 10.1663 10.1747 13.0519 13.0628 13.6440 13.6541 14.4776 14.5721 k = 0.4191 0.2420 0.4683 ( 1847 PWs) bands (ev): -13.4691 -13.4663 -13.4601 -13.4540 -12.4663 -12.4511 -12.4291 -12.4269 -12.4136 -12.4119 -0.5299 -0.5107 1.6225 1.6570 4.6445 4.7902 6.4562 6.4685 10.1208 10.1306 13.1982 13.2034 13.7753 13.7927 14.3679 14.4627 k = 0.4154 0.2399 0.4803 ( 1847 PWs) bands (ev): -13.4692 -13.4662 -13.4599 -13.4538 -12.4664 -12.4509 -12.4285 -12.4265 -12.4139 -12.4120 -0.4743 -0.4542 1.6036 1.6401 4.5545 4.7032 6.4112 6.4234 10.0755 10.0863 13.3198 13.3207 13.8999 13.9312 14.2935 14.3816 k = 0.4118 0.2377 0.4923 ( 1847 PWs) bands (ev): -13.4694 -13.4661 -13.4597 -13.4536 -12.4666 -12.4508 -12.4280 -12.4262 -12.4142 -12.4120 -0.4169 -0.3958 1.5796 1.6177 4.4740 4.6254 6.3674 6.3794 10.0307 10.0423 13.3932 13.3953 14.0110 14.0675 14.2841 14.3492 k = 0.4081 0.2356 0.5043 ( 1853 PWs) bands (ev): -13.4695 -13.4661 -13.4595 -13.4534 -12.4667 -12.4507 -12.4274 -12.4258 -12.4145 -12.4120 -0.3578 -0.3359 1.5502 1.5897 4.4037 4.5574 6.3249 6.3369 9.9870 9.9992 13.3996 13.4064 14.1176 14.1995 14.3523 14.3835 k = 0.4044 0.2335 0.5163 ( 1853 PWs) bands (ev): -13.4696 -13.4660 -13.4593 -13.4533 -12.4668 -12.4507 -12.4268 -12.4255 -12.4148 -12.4120 -0.2973 -0.2745 1.5154 1.5558 4.3440 4.4997 6.2839 6.2958 9.9448 9.9573 13.3397 13.3611 14.2425 14.3306 14.4681 14.4782 k = 0.4007 0.2314 0.5283 ( 1849 PWs) bands (ev): -13.4697 -13.4659 -13.4591 -13.4532 -12.4669 -12.4507 -12.4262 -12.4252 -12.4151 -12.4120 -0.2359 -0.2121 1.4754 1.5162 4.2952 4.4523 6.2445 6.2563 9.9042 9.9169 13.2405 13.2750 14.3864 14.4673 14.6037 14.6072 k = 0.3971 0.2292 0.5403 ( 1849 PWs) bands (ev): -13.4698 -13.4658 -13.4588 -13.4531 -12.4670 -12.4507 -12.4257 -12.4250 -12.4153 -12.4119 -0.1738 -0.1492 1.4307 1.4714 4.2573 4.4154 6.2068 6.2185 9.8656 9.8783 13.1214 13.1657 14.5388 14.6085 14.7484 14.7516 k = 0.3934 0.2271 0.5523 ( 1854 PWs) bands (ev): -13.4699 -13.4658 -13.4586 -13.4530 -12.4671 -12.4508 -12.4251 -12.4247 -12.4156 -12.4119 -0.1119 -0.0865 1.3819 1.4221 4.2302 4.3888 6.1708 6.1826 9.8291 9.8417 12.9925 13.0438 14.6906 14.7487 14.8979 14.9029 k = 0.3897 0.2250 0.5643 ( 1854 PWs) bands (ev): -13.4700 -13.4657 -13.4585 -13.4530 -12.4672 -12.4509 -12.4245 -12.4245 -12.4158 -12.4118 -0.0511 -0.0248 1.3304 1.3697 4.2136 4.3724 6.1368 6.1485 9.7947 9.8072 12.8590 12.9155 14.8354 14.8832 15.0494 15.0553 k = 0.3860 0.2229 0.5764 ( 1852 PWs) bands (ev): -13.4700 -13.4657 -13.4583 -13.4529 -12.4672 -12.4510 -12.4244 -12.4240 -12.4160 -12.4117 0.0075 0.0345 1.2778 1.3159 4.2071 4.3656 6.1047 6.1164 9.7627 9.7749 12.7236 12.7840 14.9687 15.0087 15.1983 15.2025 k = 0.3824 0.2208 0.5884 ( 1854 PWs) bands (ev): -13.4701 -13.4657 -13.4581 -13.4529 -12.4673 -12.4512 -12.4242 -12.4235 -12.4162 -12.4116 0.0618 0.0895 1.2266 1.2632 4.2101 4.3680 6.0746 6.0864 9.7331 9.7450 12.5879 12.6515 15.0879 15.1229 15.3366 15.3369 k = 0.3787 0.2186 0.6004 ( 1850 PWs) bands (ev): -13.4702 -13.4656 -13.4580 -13.4529 -12.4673 -12.4513 -12.4241 -12.4231 -12.4164 -12.4115 0.1094 0.1377 1.1797 1.2149 4.2219 4.3790 6.0467 6.0585 9.7060 9.7174 12.4531 12.5191 15.1912 15.2238 15.4497 15.4539 k = 0.3750 0.2165 0.6124 ( 1850 PWs) bands (ev): -13.4703 -13.4656 -13.4578 -13.4529 -12.4673 -12.4516 -12.4240 -12.4227 -12.4165 -12.4113 0.1469 0.1754 1.1413 1.1750 4.2419 4.3980 6.0209 6.0328 9.6813 9.6923 12.3198 12.3878 15.2772 15.3097 15.5337 15.5399 k = 0.6250-0.0722 0.4082 ( 1850 PWs) bands (ev): -13.4703 -13.4656 -13.4578 -13.4529 -12.4673 -12.4516 -12.4240 -12.4227 -12.4165 -12.4113 0.1469 0.1754 1.1413 1.1750 4.2419 4.3980 6.0209 6.0328 9.6813 9.6923 12.3198 12.3878 15.2772 15.3097 15.5337 15.5399 k = 0.6188-0.0830 0.4082 ( 1850 PWs) bands (ev): -13.4704 -13.4656 -13.4576 -13.4530 -12.4674 -12.4520 -12.4239 -12.4221 -12.4166 -12.4111 0.1977 0.2263 1.0871 1.1185 4.2859 4.4402 5.9799 5.9920 9.6424 9.6524 12.0953 12.1660 15.4085 15.4428 15.6521 15.6590 k = 0.6125-0.0938 0.4082 ( 1850 PWs) bands (ev): -13.4704 -13.4656 -13.4574 -13.4531 -12.4674 -12.4524 -12.4238 -12.4215 -12.4167 -12.4109 0.2446 0.2732 1.0358 1.0650 4.3369 4.4891 5.9407 5.9530 9.6052 9.6143 11.8729 11.9453 15.5407 15.5769 15.7741 15.7817 k = 0.6062-0.1046 0.4082 ( 1846 PWs) bands (ev): -13.4705 -13.4657 -13.4571 -13.4531 -12.4674 -12.4529 -12.4237 -12.4211 -12.4167 -12.4107 0.2876 0.3159 0.9874 1.0144 4.3946 4.5444 5.9035 5.9161 9.5698 9.5779 11.6533 11.7269 15.6735 15.7119 15.8992 15.9076 k = 0.6000-0.1155 0.4082 ( 1840 PWs) bands (ev): -13.4706 -13.4657 -13.4569 -13.4532 -12.4673 -12.4534 -12.4236 -12.4208 -12.4165 -12.4106 0.3266 0.3546 0.9421 0.9667 4.4585 4.6056 5.8683 5.8812 9.5362 9.5432 11.4373 11.5116 15.8069 15.8475 16.0269 16.0362 k = 0.5938-0.1263 0.4082 ( 1844 PWs) bands (ev): -13.4706 -13.4658 -13.4567 -13.4533 -12.4673 -12.4540 -12.4235 -12.4206 -12.4163 -12.4104 0.3618 0.3893 0.8997 0.9219 4.5281 4.6723 5.8351 5.8484 9.5044 9.5103 11.2258 11.3001 15.9406 15.9835 16.1568 16.1671 k = 0.5875-0.1371 0.4082 ( 1848 PWs) bands (ev): -13.4706 -13.4659 -13.4565 -13.4534 -12.4672 -12.4545 -12.4234 -12.4205 -12.4159 -12.4102 0.3932 0.4202 0.8604 0.8802 4.6028 4.7437 5.8040 5.8177 9.4745 9.4792 11.0194 11.0932 16.0745 16.1196 16.2885 16.2999 k = 0.5813-0.1479 0.4082 ( 1846 PWs) bands (ev): -13.4706 -13.4660 -13.4563 -13.4535 -12.4671 -12.4551 -12.4234 -12.4205 -12.4155 -12.4100 0.4210 0.4474 0.8242 0.8415 4.6819 4.8191 5.7751 5.7893 9.4465 9.4499 10.8190 10.8917 16.2082 16.2556 16.4218 16.4341 k = 0.5750-0.1588 0.4082 ( 1850 PWs) bands (ev): -13.4706 -13.4661 -13.4562 -13.4536 -12.4669 -12.4557 -12.4233 -12.4206 -12.4150 -12.4099 0.4452 0.4710 0.7911 0.8059 4.7645 4.8977 5.7484 5.7632 9.4203 9.4224 10.6254 10.6964 16.3414 16.3910 16.5561 16.5694 k = 0.5687-0.1696 0.4082 ( 1850 PWs) bands (ev): -13.4705 -13.4663 -13.4560 -13.4537 -12.4668 -12.4563 -12.4232 -12.4207 -12.4145 -12.4098 0.4661 0.4912 0.7613 0.7735 4.8495 4.9782 5.7240 5.7395 9.3960 9.3967 10.4396 10.5082 16.4738 16.5253 16.6910 16.7054 k = 0.5625-0.1804 0.4082 ( 1856 PWs) bands (ev): -13.4705 -13.4665 -13.4558 -13.4538 -12.4666 -12.4569 -12.4231 -12.4208 -12.4140 -12.4096 0.4837 0.5081 0.7348 0.7444 4.9358 5.0595 5.7021 5.7184 9.3726 9.3736 10.2627 10.3282 16.6047 16.6578 16.8261 16.8414 k = 0.5563-0.1912 0.4082 ( 1844 PWs) bands (ev): -13.4704 -13.4667 -13.4557 -13.4539 -12.4663 -12.4576 -12.4231 -12.4210 -12.4135 -12.4096 0.4980 0.5216 0.7118 0.7189 5.0220 5.1401 5.6828 5.6999 9.3500 9.3529 10.0962 10.1575 16.7335 16.7878 16.9606 16.9767 k = 0.5500-0.2021 0.4082 ( 1840 PWs) bands (ev): -13.4703 -13.4669 -13.4555 -13.4540 -12.4661 -12.4582 -12.4230 -12.4211 -12.4130 -12.4095 0.5093 0.5319 0.6924 0.6970 5.1065 5.2181 5.6666 5.6845 9.3287 9.3338 9.9414 9.9975 16.8593 16.9143 17.0937 17.1105 k = 0.5437-0.2129 0.4082 ( 1844 PWs) bands (ev): -13.4701 -13.4671 -13.4554 -13.4541 -12.4658 -12.4588 -12.4229 -12.4213 -12.4126 -12.4095 0.5175 0.5389 0.6766 0.6791 5.1874 5.2914 5.6539 5.6723 9.3084 9.3160 9.8005 9.8500 16.9810 17.0357 17.2243 17.2415 k = 0.5375-0.2237 0.4082 ( 1836 PWs) bands (ev): -13.4700 -13.4673 -13.4553 -13.4541 -12.4654 -12.4594 -12.4228 -12.4214 -12.4121 -12.4095 0.5230 0.5427 0.6644 0.6653 5.2624 5.3573 5.6456 5.6640 9.2884 9.2992 9.6757 9.7171 17.0970 17.1503 17.3508 17.3682 k = 0.5312-0.2345 0.4082 ( 1840 PWs) bands (ev): -13.4698 -13.4676 -13.4552 -13.4542 -12.4651 -12.4600 -12.4227 -12.4216 -12.4117 -12.4095 0.5262 0.5435 0.6554 0.6556 5.3292 5.4123 5.6430 5.6600 9.2678 9.2824 9.5698 9.6013 17.2055 17.2557 17.4712 17.4882 k = 0.5250-0.2454 0.4082 ( 1840 PWs) bands (ev): -13.4697 -13.4678 -13.4550 -13.4543 -12.4647 -12.4606 -12.4227 -12.4217 -12.4113 -12.4096 0.5277 0.5420 0.6490 0.6496 5.3851 5.4533 5.6475 5.6608 9.2458 9.2642 9.4858 9.5061 17.3037 17.3489 17.5825 17.5985 k = 0.5188-0.2562 0.4082 ( 1846 PWs) bands (ev): -13.4695 -13.4681 -13.4549 -13.4544 -12.4643 -12.4612 -12.4226 -12.4219 -12.4110 -12.4097 0.5282 0.5391 0.6451 0.6458 5.4283 5.4787 5.6582 5.6662 9.2225 9.2429 9.4253 9.4351 17.3885 17.4261 17.6805 17.6944 k = 0.5125-0.2670 0.4082 ( 1858 PWs) bands (ev): -13.4693 -13.4683 -13.4548 -13.4545 -12.4638 -12.4618 -12.4225 -12.4220 -12.4107 -12.4098 0.5285 0.5358 0.6431 0.6436 5.4587 5.4908 5.6712 5.6745 9.2012 9.2191 9.3869 9.3899 17.4559 17.4832 17.7594 17.7700 k = 0.5062-0.2778 0.4082 ( 1868 PWs) bands (ev): -13.4690 -13.4686 -13.4547 -13.4546 -12.4633 -12.4623 -12.4224 -12.4221 -12.4104 -12.4100 0.5292 0.5328 0.6422 0.6424 5.4782 5.4935 5.6813 5.6820 9.1874 9.1978 9.3664 9.3667 17.5017 17.5162 17.8125 17.8183 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -13.4688 -13.4688 -13.4546 -13.4546 -12.4628 -12.4628 -12.4222 -12.4222 -12.4102 -12.4102 0.5306 0.5306 0.6420 0.6420 5.4892 5.4892 5.6850 5.6850 9.1860 9.1860 9.3599 9.3599 17.5225 17.5225 17.8332 17.8332 Writing output data file SiSn.save init_run : 3.17s CPU 13.17s WALL ( 1 calls) electrons : 139.15s CPU 143.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.30s CPU 1.38s WALL ( 1 calls) Called by electrons: c_bands : 139.13s CPU 143.02s WALL ( 1 calls) v_of_rho : 0.14s CPU 0.83s WALL ( 1 calls) v_h : 0.01s CPU 0.02s WALL ( 1 calls) v_xc : 0.13s CPU 0.48s WALL ( 1 calls) newd : 0.11s CPU 0.41s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 365 calls) cegterg : 108.12s CPU 109.05s WALL ( 500 calls) Called by sum_band: Called by *egterg: h_psi : 59.14s CPU 62.67s WALL ( 8017 calls) s_psi : 2.74s CPU 3.44s WALL ( 8017 calls) g_psi : 0.14s CPU 0.18s WALL ( 7152 calls) cdiaghg : 28.50s CPU 30.80s WALL ( 7517 calls) cegterg:over : 9.73s CPU 7.81s WALL ( 7152 calls) cegterg:upda : 1.25s CPU 1.33s WALL ( 7152 calls) cegterg:last : 1.03s CPU 1.03s WALL ( 1595 calls) Called by h_psi: h_psi:vloc : 51.80s CPU 55.43s WALL ( 8017 calls) h_psi:vnl : 7.32s CPU 7.14s WALL ( 8017 calls) add_vuspsi : 0.88s CPU 2.39s WALL ( 8017 calls) General routines calbec : 6.42s CPU 4.64s WALL ( 8017 calls) fft : 0.26s CPU 1.09s WALL ( 19 calls) ffts : 0.00s CPU 0.11s WALL ( 4 calls) fftw : 49.98s CPU 53.10s WALL ( 514528 calls) interpolate : 0.06s CPU 0.18s WALL ( 4 calls) davcio : 0.03s CPU 1.03s WALL ( 730 calls) Parallel routines fft_scatter : 34.75s CPU 37.02s WALL ( 514551 calls) PWSCF : 2m50.19s CPU 4m 1.48s WALL This run was terminated on: 14:57:18 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=