Program PWSCF v.5.1.1 starts on 28Aug2015 at 2:23:18 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: ./Cu2Se.save/ file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 20 16 4 431 290 45 Max 21 17 5 435 301 50 Sum 1003 769 235 20827 14163 2277 bravais-lattice index = 14 lattice parameter (alat) = 7.8036 a.u. unit-cell volume = 336.0277 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.803630 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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 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= 361 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 2) = ( 0.0092593 -0.0053458 0.0075602), wk = 0.0027701 k( 3) = ( 0.0185185 -0.0106917 0.0151203), wk = 0.0027701 k( 4) = ( 0.0277778 -0.0160375 0.0226805), wk = 0.0027701 k( 5) = ( 0.0370370 -0.0213833 0.0302406), wk = 0.0027701 k( 6) = ( 0.0462963 -0.0267292 0.0378008), wk = 0.0027701 k( 7) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0027701 k( 8) = ( 0.0648148 -0.0374208 0.0529211), wk = 0.0027701 k( 9) = ( 0.0740741 -0.0427667 0.0604812), wk = 0.0027701 k( 10) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0027701 k( 11) = ( 0.0925926 -0.0534584 0.0756015), wk = 0.0027701 k( 12) = ( 0.1018518 -0.0588042 0.0831617), wk = 0.0027701 k( 13) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0027701 k( 14) = ( 0.1203704 -0.0694959 0.0982820), wk = 0.0027701 k( 15) = ( 0.1296296 -0.0748417 0.1058421), wk = 0.0027701 k( 16) = ( 0.1388889 -0.0801875 0.1134023), wk = 0.0027701 k( 17) = ( 0.1481482 -0.0855334 0.1209625), wk = 0.0027701 k( 18) = ( 0.1574074 -0.0908792 0.1285226), wk = 0.0027701 k( 19) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0027701 k( 20) = ( 0.1759259 -0.1015709 0.1436429), wk = 0.0027701 k( 21) = ( 0.1851852 -0.1069167 0.1512031), wk = 0.0027701 k( 22) = ( 0.1944444 -0.1122625 0.1587632), wk = 0.0027701 k( 23) = ( 0.2037037 -0.1176084 0.1663234), wk = 0.0027701 k( 24) = ( 0.2129630 -0.1229542 0.1738835), wk = 0.0027701 k( 25) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0027701 k( 26) = ( 0.2314815 -0.1336459 0.1890038), wk = 0.0027701 k( 27) = ( 0.2407407 -0.1389917 0.1965640), wk = 0.0027701 k( 28) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0027701 k( 29) = ( 0.2592593 -0.1496834 0.2116843), wk = 0.0027701 k( 30) = ( 0.2685185 -0.1550292 0.2192445), wk = 0.0027701 k( 31) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0027701 k( 32) = ( 0.2870370 -0.1657209 0.2343648), wk = 0.0027701 k( 33) = ( 0.2962963 -0.1710667 0.2419249), wk = 0.0027701 k( 34) = ( 0.3055556 -0.1764126 0.2494851), wk = 0.0027701 k( 35) = ( 0.3148148 -0.1817584 0.2570452), wk = 0.0027701 k( 36) = ( 0.3240741 -0.1871043 0.2646054), wk = 0.0027701 k( 37) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0027701 k( 38) = ( 0.3425926 -0.1977959 0.2797257), wk = 0.0027701 k( 39) = ( 0.3518519 -0.2031418 0.2872858), wk = 0.0027701 k( 40) = ( 0.3611111 -0.2084876 0.2948460), wk = 0.0027701 k( 41) = ( 0.3703704 -0.2138334 0.3024061), wk = 0.0027701 k( 42) = ( 0.3796296 -0.2191793 0.3099663), wk = 0.0027701 k( 43) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0027701 k( 44) = ( 0.3981481 -0.2298709 0.3250866), wk = 0.0027701 k( 45) = ( 0.4074074 -0.2352168 0.3326468), wk = 0.0027701 k( 46) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0027701 k( 47) = ( 0.4259259 -0.2459085 0.3477671), wk = 0.0027701 k( 48) = ( 0.4351852 -0.2512543 0.3553272), wk = 0.0027701 k( 49) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0027701 k( 50) = ( 0.4537037 -0.2619460 0.3704475), wk = 0.0027701 k( 51) = ( 0.4629630 -0.2672918 0.3780077), wk = 0.0027701 k( 52) = ( 0.4722222 -0.2726376 0.3855678), wk = 0.0027701 k( 53) = ( 0.4814815 -0.2779835 0.3931280), wk = 0.0027701 k( 54) = ( 0.4907407 -0.2833293 0.4006881), wk = 0.0027701 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027701 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027701 k( 57) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0027701 k( 58) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0027701 k( 59) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0027701 k( 60) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0027701 k( 61) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0027701 k( 62) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0027701 k( 63) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0027701 k( 64) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0027701 k( 65) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0027701 k( 66) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0027701 k( 67) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0027701 k( 68) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0027701 k( 69) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0027701 k( 70) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0027701 k( 71) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0027701 k( 72) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0027701 k( 73) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0027701 k( 74) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0027701 k( 75) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0027701 k( 76) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0027701 k( 77) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0027701 k( 78) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0027701 k( 79) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0027701 k( 80) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0027701 k( 81) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0027701 k( 82) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0027701 k( 83) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 84) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 85) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027701 k( 86) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027701 k( 87) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027701 k( 88) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027701 k( 89) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027701 k( 90) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027701 k( 91) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027701 k( 92) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027701 k( 93) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027701 k( 94) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027701 k( 95) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027701 k( 96) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027701 k( 97) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027701 k( 98) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027701 k( 99) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027701 k( 100) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027701 k( 101) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027701 k( 102) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027701 k( 103) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027701 k( 104) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027701 k( 105) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027701 k( 106) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027701 k( 107) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027701 k( 108) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027701 k( 109) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027701 k( 110) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027701 k( 111) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027701 k( 112) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027701 k( 113) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027701 k( 114) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027701 k( 115) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027701 k( 116) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027701 k( 117) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027701 k( 118) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027701 k( 119) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027701 k( 120) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027701 k( 121) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027701 k( 122) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027701 k( 123) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027701 k( 124) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027701 k( 125) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027701 k( 126) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027701 k( 127) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027701 k( 128) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027701 k( 129) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027701 k( 130) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027701 k( 131) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027701 k( 132) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027701 k( 133) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027701 k( 134) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027701 k( 135) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027701 k( 136) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027701 k( 137) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027701 k( 138) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027701 k( 139) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027701 k( 140) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027701 k( 141) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027701 k( 142) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027701 k( 143) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027701 k( 144) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027701 k( 145) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027701 k( 146) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027701 k( 147) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027701 k( 148) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027701 k( 149) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027701 k( 150) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027701 k( 151) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027701 k( 152) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027701 k( 153) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027701 k( 154) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027701 k( 155) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027701 k( 156) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027701 k( 157) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027701 k( 158) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027701 k( 159) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027701 k( 160) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027701 k( 161) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027701 k( 162) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027701 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 165) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0027701 k( 166) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0027701 k( 167) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0027701 k( 168) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0027701 k( 169) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0027701 k( 170) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0027701 k( 171) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0027701 k( 172) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0027701 k( 173) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0027701 k( 174) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0027701 k( 175) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0027701 k( 176) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0027701 k( 177) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0027701 k( 178) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0027701 k( 179) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0027701 k( 180) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0027701 k( 181) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0027701 k( 182) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0027701 k( 183) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0027701 k( 184) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0027701 k( 185) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0027701 k( 186) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0027701 k( 187) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0027701 k( 188) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0027701 k( 189) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0027701 k( 190) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0027701 k( 191) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0027701 k( 192) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0027701 k( 193) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0027701 k( 194) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0027701 k( 195) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0027701 k( 196) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0027701 k( 197) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0027701 k( 198) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0027701 k( 199) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0027701 k( 200) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0027701 k( 201) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0027701 k( 202) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0027701 k( 203) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0027701 k( 204) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0027701 k( 205) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0027701 k( 206) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0027701 k( 207) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0027701 k( 208) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0027701 k( 209) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0027701 k( 210) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0027701 k( 211) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 212) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 213) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0027701 k( 214) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0027701 k( 215) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0027701 k( 216) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0027701 k( 217) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0027701 k( 218) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0027701 k( 219) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0027701 k( 220) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0027701 k( 221) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0027701 k( 222) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0027701 k( 223) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0027701 k( 224) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0027701 k( 225) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0027701 k( 226) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0027701 k( 227) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0027701 k( 228) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0027701 k( 229) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0027701 k( 230) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0027701 k( 231) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0027701 k( 232) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0027701 k( 233) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0027701 k( 234) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0027701 k( 235) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0027701 k( 236) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0027701 k( 237) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0027701 k( 238) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0027701 k( 239) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0027701 k( 240) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0027701 k( 241) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0027701 k( 242) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0027701 k( 243) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0027701 k( 244) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0027701 k( 245) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027701 k( 246) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027701 k( 247) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027701 k( 248) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027701 k( 249) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027701 k( 250) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027701 k( 251) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027701 k( 252) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027701 k( 253) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027701 k( 254) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027701 k( 255) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027701 k( 256) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027701 k( 257) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027701 k( 258) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027701 k( 259) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027701 k( 260) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027701 k( 261) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027701 k( 262) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027701 k( 263) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027701 k( 264) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027701 k( 265) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027701 k( 266) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 267) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 268) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027701 k( 269) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027701 k( 270) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027701 k( 271) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027701 k( 272) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027701 k( 273) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027701 k( 274) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027701 k( 275) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027701 k( 276) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027701 k( 277) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027701 k( 278) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027701 k( 279) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027701 k( 280) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027701 k( 281) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027701 k( 282) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027701 k( 283) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027701 k( 284) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027701 k( 285) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027701 k( 286) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027701 k( 287) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027701 k( 288) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027701 k( 289) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027701 k( 290) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027701 k( 291) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027701 k( 292) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027701 k( 293) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027701 k( 294) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027701 k( 295) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027701 k( 296) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027701 k( 297) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027701 k( 298) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027701 k( 299) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027701 k( 300) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027701 k( 301) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027701 k( 302) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027701 k( 303) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027701 k( 304) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027701 k( 305) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027701 k( 306) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 307) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 308) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0027701 k( 309) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0027701 k( 310) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0027701 k( 311) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0027701 k( 312) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0027701 k( 313) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0027701 k( 314) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0027701 k( 315) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0027701 k( 316) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0027701 k( 317) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0027701 k( 318) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0027701 k( 319) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0027701 k( 320) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0027701 k( 321) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0027701 k( 322) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0027701 k( 323) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0027701 k( 324) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0027701 k( 325) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0027701 k( 326) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0027701 k( 327) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0027701 k( 328) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0027701 k( 329) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0027701 k( 330) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0027701 k( 331) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0027701 k( 332) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0027701 k( 333) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0027701 k( 334) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0027701 k( 335) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0027701 k( 336) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0027701 k( 337) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0027701 k( 338) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0027701 k( 339) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0027701 k( 340) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027701 k( 341) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027701 k( 342) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027701 k( 343) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027701 k( 344) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027701 k( 345) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027701 k( 346) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027701 k( 347) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027701 k( 348) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027701 k( 349) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027701 k( 350) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027701 k( 351) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027701 k( 352) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027701 k( 353) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027701 k( 354) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027701 k( 355) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027701 k( 356) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027701 k( 357) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027701 k( 358) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027701 k( 359) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027701 k( 360) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027701 k( 361) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027701 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 2) = ( 0.0092593 0.0000000 0.0092593), wk = 0.0027701 k( 3) = ( 0.0185185 0.0000000 0.0185185), wk = 0.0027701 k( 4) = ( 0.0277778 0.0000000 0.0277778), wk = 0.0027701 k( 5) = ( 0.0370370 0.0000000 0.0370370), wk = 0.0027701 k( 6) = ( 0.0462963 0.0000000 0.0462963), wk = 0.0027701 k( 7) = ( 0.0555556 0.0000000 0.0555556), wk = 0.0027701 k( 8) = ( 0.0648148 0.0000000 0.0648148), wk = 0.0027701 k( 9) = ( 0.0740741 0.0000000 0.0740741), wk = 0.0027701 k( 10) = ( 0.0833333 0.0000000 0.0833333), wk = 0.0027701 k( 11) = ( 0.0925926 0.0000000 0.0925926), wk = 0.0027701 k( 12) = ( 0.1018518 -0.0000000 0.1018518), wk = 0.0027701 k( 13) = ( 0.1111111 0.0000000 0.1111111), wk = 0.0027701 k( 14) = ( 0.1203704 -0.0000000 0.1203704), wk = 0.0027701 k( 15) = ( 0.1296296 0.0000000 0.1296296), wk = 0.0027701 k( 16) = ( 0.1388889 0.0000000 0.1388889), wk = 0.0027701 k( 17) = ( 0.1481482 0.0000000 0.1481482), wk = 0.0027701 k( 18) = ( 0.1574074 0.0000000 0.1574074), wk = 0.0027701 k( 19) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0027701 k( 20) = ( 0.1759259 0.0000000 0.1759259), wk = 0.0027701 k( 21) = ( 0.1851852 0.0000000 0.1851852), wk = 0.0027701 k( 22) = ( 0.1944444 -0.0000000 0.1944444), wk = 0.0027701 k( 23) = ( 0.2037037 -0.0000000 0.2037037), wk = 0.0027701 k( 24) = ( 0.2129630 0.0000000 0.2129630), wk = 0.0027701 k( 25) = ( 0.2222222 0.0000000 0.2222222), wk = 0.0027701 k( 26) = ( 0.2314815 -0.0000000 0.2314815), wk = 0.0027701 k( 27) = ( 0.2407407 -0.0000000 0.2407407), wk = 0.0027701 k( 28) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0027701 k( 29) = ( 0.2592593 0.0000000 0.2592593), wk = 0.0027701 k( 30) = ( 0.2685185 0.0000000 0.2685185), wk = 0.0027701 k( 31) = ( 0.2777778 0.0000000 0.2777778), wk = 0.0027701 k( 32) = ( 0.2870370 0.0000000 0.2870370), wk = 0.0027701 k( 33) = ( 0.2962963 0.0000000 0.2962963), wk = 0.0027701 k( 34) = ( 0.3055556 0.0000000 0.3055556), wk = 0.0027701 k( 35) = ( 0.3148148 0.0000000 0.3148148), wk = 0.0027701 k( 36) = ( 0.3240741 0.0000000 0.3240741), wk = 0.0027701 k( 37) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0027701 k( 38) = ( 0.3425926 0.0000000 0.3425926), wk = 0.0027701 k( 39) = ( 0.3518519 0.0000000 0.3518519), wk = 0.0027701 k( 40) = ( 0.3611111 0.0000000 0.3611111), wk = 0.0027701 k( 41) = ( 0.3703704 0.0000000 0.3703704), wk = 0.0027701 k( 42) = ( 0.3796296 -0.0000000 0.3796296), wk = 0.0027701 k( 43) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0027701 k( 44) = ( 0.3981481 -0.0000000 0.3981481), wk = 0.0027701 k( 45) = ( 0.4074074 -0.0000000 0.4074074), wk = 0.0027701 k( 46) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0027701 k( 47) = ( 0.4259259 -0.0000000 0.4259259), wk = 0.0027701 k( 48) = ( 0.4351852 0.0000000 0.4351852), wk = 0.0027701 k( 49) = ( 0.4444444 0.0000000 0.4444444), wk = 0.0027701 k( 50) = ( 0.4537037 0.0000000 0.4537037), wk = 0.0027701 k( 51) = ( 0.4629630 -0.0000000 0.4629630), wk = 0.0027701 k( 52) = ( 0.4722222 0.0000000 0.4722222), wk = 0.0027701 k( 53) = ( 0.4814815 -0.0000000 0.4814815), wk = 0.0027701 k( 54) = ( 0.4907407 -0.0000000 0.4907407), wk = 0.0027701 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 k( 57) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0027701 k( 58) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0027701 k( 59) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0027701 k( 60) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0027701 k( 61) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0027701 k( 62) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0027701 k( 63) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0027701 k( 64) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0027701 k( 65) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0027701 k( 66) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0027701 k( 67) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0027701 k( 68) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0027701 k( 69) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0027701 k( 70) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0027701 k( 71) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0027701 k( 72) = ( 0.5000000 0.1481481 0.6481481), wk = 0.0027701 k( 73) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0027701 k( 74) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0027701 k( 75) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0027701 k( 76) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0027701 k( 77) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0027701 k( 78) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0027701 k( 79) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0027701 k( 80) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0027701 k( 81) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0027701 k( 82) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0027701 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 84) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 85) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027701 k( 86) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027701 k( 87) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027701 k( 88) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027701 k( 89) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027701 k( 90) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027701 k( 91) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027701 k( 92) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027701 k( 93) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027701 k( 94) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027701 k( 95) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027701 k( 96) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027701 k( 97) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027701 k( 98) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027701 k( 99) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027701 k( 100) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027701 k( 101) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027701 k( 102) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027701 k( 103) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027701 k( 104) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027701 k( 105) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027701 k( 106) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027701 k( 107) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027701 k( 108) = ( 0.3556034 0.3556035 0.7112069), wk = 0.0027701 k( 109) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027701 k( 110) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027701 k( 111) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027701 k( 112) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027701 k( 113) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027701 k( 114) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027701 k( 115) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027701 k( 116) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027701 k( 117) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027701 k( 118) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027701 k( 119) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027701 k( 120) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027701 k( 121) = ( 0.2715517 0.2715517 0.5431035), wk = 0.0027701 k( 122) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027701 k( 123) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027701 k( 124) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027701 k( 125) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027701 k( 126) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027701 k( 127) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027701 k( 128) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027701 k( 129) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027701 k( 130) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027701 k( 131) = ( 0.2068966 0.2068966 0.4137931), wk = 0.0027701 k( 132) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027701 k( 133) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027701 k( 134) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027701 k( 135) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027701 k( 136) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027701 k( 137) = ( 0.1681034 0.1681034 0.3362069), wk = 0.0027701 k( 138) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027701 k( 139) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027701 k( 140) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027701 k( 141) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027701 k( 142) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027701 k( 143) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027701 k( 144) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027701 k( 145) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027701 k( 146) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027701 k( 147) = ( 0.1034483 0.1034483 0.2068965), wk = 0.0027701 k( 148) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027701 k( 149) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027701 k( 150) = ( 0.0840517 0.0840517 0.1681034), wk = 0.0027701 k( 151) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027701 k( 152) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027701 k( 153) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027701 k( 154) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027701 k( 155) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027701 k( 156) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027701 k( 157) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027701 k( 158) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027701 k( 159) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027701 k( 160) = ( 0.0193965 0.0193965 0.0387931), wk = 0.0027701 k( 161) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027701 k( 162) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027701 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 165) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0027701 k( 166) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0027701 k( 167) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0027701 k( 168) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0027701 k( 169) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0027701 k( 170) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0027701 k( 171) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0027701 k( 172) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0027701 k( 173) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0027701 k( 174) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0027701 k( 175) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0027701 k( 176) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0027701 k( 177) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0027701 k( 178) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0027701 k( 179) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0027701 k( 180) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0027701 k( 181) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0027701 k( 182) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0027701 k( 183) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0027701 k( 184) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0027701 k( 185) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0027701 k( 186) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0027701 k( 187) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0027701 k( 188) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0027701 k( 189) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0027701 k( 190) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0027701 k( 191) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0027701 k( 192) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0027701 k( 193) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0027701 k( 194) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0027701 k( 195) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0027701 k( 196) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0027701 k( 197) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0027701 k( 198) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0027701 k( 199) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0027701 k( 200) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0027701 k( 201) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0027701 k( 202) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0027701 k( 203) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0027701 k( 204) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0027701 k( 205) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0027701 k( 206) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0027701 k( 207) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0027701 k( 208) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0027701 k( 209) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0027701 k( 210) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0027701 k( 211) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 212) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 213) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0027701 k( 214) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0027701 k( 215) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0027701 k( 216) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0027701 k( 217) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0027701 k( 218) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0027701 k( 219) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0027701 k( 220) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0027701 k( 221) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0027701 k( 222) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0027701 k( 223) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0027701 k( 224) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0027701 k( 225) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0027701 k( 226) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0027701 k( 227) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0027701 k( 228) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0027701 k( 229) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0027701 k( 230) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0027701 k( 231) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0027701 k( 232) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0027701 k( 233) = ( 0.5795455 0.3409091 0.5795454), wk = 0.0027701 k( 234) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0027701 k( 235) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0027701 k( 236) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0027701 k( 237) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0027701 k( 238) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0027701 k( 239) = ( 0.6022727 0.2954545 0.6022727), wk = 0.0027701 k( 240) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0027701 k( 241) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0027701 k( 242) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0027701 k( 243) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0027701 k( 244) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0027701 k( 245) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027701 k( 246) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027701 k( 247) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027701 k( 248) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027701 k( 249) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027701 k( 250) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027701 k( 251) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027701 k( 252) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027701 k( 253) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027701 k( 254) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027701 k( 255) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027701 k( 256) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027701 k( 257) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027701 k( 258) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027701 k( 259) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027701 k( 260) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027701 k( 261) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027701 k( 262) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027701 k( 263) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027701 k( 264) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027701 k( 265) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027701 k( 266) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 267) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 268) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027701 k( 269) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027701 k( 270) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027701 k( 271) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027701 k( 272) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027701 k( 273) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027701 k( 274) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027701 k( 275) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027701 k( 276) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027701 k( 277) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027701 k( 278) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027701 k( 279) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027701 k( 280) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027701 k( 281) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027701 k( 282) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027701 k( 283) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027701 k( 284) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027701 k( 285) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027701 k( 286) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027701 k( 287) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027701 k( 288) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027701 k( 289) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027701 k( 290) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027701 k( 291) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027701 k( 292) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027701 k( 293) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027701 k( 294) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027701 k( 295) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027701 k( 296) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027701 k( 297) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027701 k( 298) = ( 0.5000000 0.4487180 0.5512820), wk = 0.0027701 k( 299) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027701 k( 300) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027701 k( 301) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027701 k( 302) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027701 k( 303) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027701 k( 304) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027701 k( 305) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027701 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 308) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0027701 k( 309) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0027701 k( 310) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0027701 k( 311) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0027701 k( 312) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0027701 k( 313) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0027701 k( 314) = ( 0.4734849 0.4734848 0.5530303), wk = 0.0027701 k( 315) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0027701 k( 316) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0027701 k( 317) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0027701 k( 318) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0027701 k( 319) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0027701 k( 320) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0027701 k( 321) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0027701 k( 322) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0027701 k( 323) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0027701 k( 324) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0027701 k( 325) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0027701 k( 326) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0027701 k( 327) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0027701 k( 328) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0027701 k( 329) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0027701 k( 330) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0027701 k( 331) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0027701 k( 332) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0027701 k( 333) = ( 0.4015151 0.4015151 0.6969697), wk = 0.0027701 k( 334) = ( 0.3977273 0.3977273 0.7045454), wk = 0.0027701 k( 335) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0027701 k( 336) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0027701 k( 337) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0027701 k( 338) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0027701 k( 339) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0027701 k( 340) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027701 k( 341) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027701 k( 342) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027701 k( 343) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027701 k( 344) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027701 k( 345) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027701 k( 346) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027701 k( 347) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027701 k( 348) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027701 k( 349) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027701 k( 350) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027701 k( 351) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027701 k( 352) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027701 k( 353) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027701 k( 354) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027701 k( 355) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027701 k( 356) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027701 k( 357) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027701 k( 358) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027701 k( 359) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027701 k( 360) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027701 k( 361) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 Dense grid: 20827 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14163 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 74, 36) NL pseudopotentials 0.05 Mb ( 37, 82) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 74, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.09 Mb ( 82, 2, 36) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Cu2Se.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.1 secs Computing kpt #: 2 total cpu time spent up to now is 40.6 secs Computing kpt #: 3 total cpu time spent up to now is 41.1 secs Computing kpt #: 4 total cpu time spent up to now is 41.5 secs Computing kpt #: 5 total cpu time spent up to now is 42.0 secs Computing kpt #: 6 total cpu time spent up to now is 42.6 secs Computing kpt #: 7 total cpu time spent up to now is 43.0 secs Computing kpt #: 8 total cpu time spent up to now is 43.4 secs Computing kpt #: 9 total cpu time spent up to now is 43.9 secs Computing kpt #: 10 total cpu time spent up to now is 44.3 secs Computing kpt #: 11 total cpu time spent up to now is 44.8 secs Computing kpt #: 12 total cpu time spent up to now is 45.2 secs Computing kpt #: 13 total cpu time spent up to now is 45.6 secs Computing kpt #: 14 total cpu time spent up to now is 46.0 secs Computing kpt #: 15 total cpu time spent up to now is 46.5 secs Computing kpt #: 16 total cpu time spent up to now is 47.0 secs Computing kpt #: 17 total cpu time spent up to now is 47.6 secs Computing kpt #: 18 total cpu time spent up to now is 48.2 secs Computing kpt #: 19 total cpu time spent up to now is 48.7 secs Computing kpt #: 20 total cpu time spent up to now is 49.3 secs Computing kpt #: 21 total cpu time spent up to now is 50.1 secs Computing kpt #: 22 total cpu time spent up to now is 50.8 secs Computing kpt #: 23 total cpu time spent up to now is 51.4 secs Computing kpt #: 24 total cpu time spent up to now is 52.1 secs Computing kpt #: 25 total cpu time spent up to now is 52.8 secs Computing kpt #: 26 total cpu time spent up to now is 53.4 secs Computing kpt #: 27 total cpu time spent up to now is 54.0 secs Computing kpt #: 28 total cpu time spent up to now is 54.6 secs Computing kpt #: 29 total cpu time spent up to now is 55.3 secs Computing kpt #: 30 total cpu time spent up to now is 55.9 secs Computing kpt #: 31 total cpu time spent up to now is 56.5 secs Computing kpt #: 32 total cpu time spent up to now is 57.1 secs Computing kpt #: 33 total cpu time spent up to now is 57.6 secs Computing kpt #: 34 total cpu time spent up to now is 58.1 secs Computing kpt #: 35 total cpu time spent up to now is 58.6 secs Computing kpt #: 36 total cpu time spent up to now is 59.1 secs Computing kpt #: 37 total cpu time spent up to now is 59.6 secs Computing kpt #: 38 total cpu time spent up to now is 60.2 secs Computing kpt #: 39 total cpu time spent up to now is 60.7 secs Computing kpt #: 40 total cpu time spent up to now is 61.2 secs Computing kpt #: 41 total cpu time spent up to now is 61.8 secs Computing kpt #: 42 total cpu time spent up to now is 62.2 secs Computing kpt #: 43 total cpu time spent up to now is 62.7 secs Computing kpt #: 44 total cpu time spent up to now is 63.2 secs Computing kpt #: 45 total cpu time spent up to now is 63.6 secs Computing kpt #: 46 total cpu time spent up to now is 64.1 secs Computing kpt #: 47 total cpu time spent up to now is 64.8 secs Computing kpt #: 48 total cpu time spent up to now is 65.3 secs Computing kpt #: 49 total cpu time spent up to now is 65.8 secs Computing kpt #: 50 total cpu time spent up to now is 66.3 secs Computing kpt #: 51 total cpu time spent up to now is 66.9 secs Computing kpt #: 52 total cpu time spent up to now is 67.3 secs Computing kpt #: 53 total cpu time spent up to now is 67.8 secs Computing kpt #: 54 total cpu time spent up to now is 68.3 secs Computing kpt #: 55 total cpu time spent up to now is 68.8 secs Computing kpt #: 56 total cpu time spent up to now is 69.3 secs Computing kpt #: 57 total cpu time spent up to now is 69.8 secs Computing kpt #: 58 total cpu time spent up to now is 70.2 secs Computing kpt #: 59 total cpu time spent up to now is 70.7 secs Computing kpt #: 60 total cpu time spent up to now is 71.2 secs Computing kpt #: 61 total cpu time spent up to now is 71.7 secs Computing kpt #: 62 total cpu time spent up to now is 72.3 secs Computing kpt #: 63 total cpu time spent up to now is 72.9 secs Computing kpt #: 64 total cpu time spent up to now is 73.4 secs Computing kpt #: 65 total cpu time spent up to now is 73.9 secs Computing kpt #: 66 total cpu time spent up to now is 74.4 secs Computing kpt #: 67 total cpu time spent up to now is 74.9 secs Computing kpt #: 68 total cpu time spent up to now is 75.3 secs Computing kpt #: 69 total cpu time spent up to now is 75.8 secs Computing kpt #: 70 total cpu time spent up to now is 76.3 secs Computing kpt #: 71 total cpu time spent up to now is 76.8 secs Computing kpt #: 72 total cpu time spent up to now is 77.3 secs Computing kpt #: 73 total cpu time spent up to now is 77.9 secs Computing kpt #: 74 total cpu time spent up to now is 78.4 secs Computing kpt #: 75 total cpu time spent up to now is 78.9 secs Computing kpt #: 76 total cpu time spent up to now is 79.4 secs Computing kpt #: 77 total cpu time spent up to now is 79.9 secs Computing kpt #: 78 total cpu time spent up to now is 80.4 secs Computing kpt #: 79 total cpu time spent up to now is 80.8 secs Computing kpt #: 80 total cpu time spent up to now is 81.3 secs Computing kpt #: 81 total cpu time spent up to now is 81.8 secs Computing kpt #: 82 total cpu time spent up to now is 82.3 secs Computing kpt #: 83 total cpu time spent up to now is 82.9 secs Computing kpt #: 84 total cpu time spent up to now is 83.4 secs Computing kpt #: 85 total cpu time spent up to now is 84.1 secs Computing kpt #: 86 total cpu time spent up to now is 84.7 secs Computing kpt #: 87 total cpu time spent up to now is 85.3 secs Computing kpt #: 88 total cpu time spent up to now is 85.7 secs Computing kpt #: 89 total cpu time spent up to now is 86.3 secs Computing kpt #: 90 total cpu time spent up to now is 86.8 secs Computing kpt #: 91 total cpu time spent up to now is 87.3 secs Computing kpt #: 92 total cpu time spent up to now is 88.0 secs Computing kpt #: 93 total cpu time spent up to now is 88.6 secs Computing kpt #: 94 total cpu time spent up to now is 89.3 secs Computing kpt #: 95 total cpu time spent up to now is 89.8 secs Computing kpt #: 96 total cpu time spent up to now is 90.5 secs Computing kpt #: 97 total cpu time spent up to now is 90.9 secs Computing kpt #: 98 total cpu time spent up to now is 91.4 secs Computing kpt #: 99 total cpu time spent up to now is 92.2 secs Computing kpt #: 100 total cpu time spent up to now is 92.7 secs Computing kpt #: 101 total cpu time spent up to now is 93.1 secs Computing kpt #: 102 total cpu time spent up to now is 93.6 secs Computing kpt #: 103 total cpu time spent up to now is 94.0 secs Computing kpt #: 104 total cpu time spent up to now is 94.8 secs Computing kpt #: 105 total cpu time spent up to now is 95.8 secs Computing kpt #: 106 total cpu time spent up to now is 96.4 secs Computing kpt #: 107 total cpu time spent up to now is 96.9 secs Computing kpt #: 108 total cpu time spent up to now is 97.5 secs Computing kpt #: 109 total cpu time spent up to now is 97.9 secs Computing kpt #: 110 total cpu time spent up to now is 98.5 secs Computing kpt #: 111 total cpu time spent up to now is 99.1 secs Computing kpt #: 112 total cpu time spent up to now is 99.5 secs Computing kpt #: 113 total cpu time spent up to now is 100.0 secs Computing kpt #: 114 total cpu time spent up to now is 100.4 secs Computing kpt #: 115 total cpu time spent up to now is 100.8 secs Computing kpt #: 116 total cpu time spent up to now is 101.3 secs Computing kpt #: 117 total cpu time spent up to now is 101.7 secs Computing kpt #: 118 total cpu time spent up to now is 102.2 secs Computing kpt #: 119 total cpu time spent up to now is 102.6 secs Computing kpt #: 120 total cpu time spent up to now is 103.0 secs Computing kpt #: 121 total cpu time spent up to now is 103.5 secs Computing kpt #: 122 total cpu time spent up to now is 103.9 secs Computing kpt #: 123 total cpu time spent up to now is 104.3 secs Computing kpt #: 124 total cpu time spent up to now is 104.8 secs Computing kpt #: 125 total cpu time spent up to now is 105.3 secs Computing kpt #: 126 total cpu time spent up to now is 105.8 secs Computing kpt #: 127 total cpu time spent up to now is 106.2 secs Computing kpt #: 128 total cpu time spent up to now is 106.6 secs Computing kpt #: 129 total cpu time spent up to now is 107.0 secs Computing kpt #: 130 total cpu time spent up to now is 107.5 secs Computing kpt #: 131 total cpu time spent up to now is 107.9 secs Computing kpt #: 132 total cpu time spent up to now is 108.4 secs Computing kpt #: 133 total cpu time spent up to now is 108.9 secs Computing kpt #: 134 total cpu time spent up to now is 110.0 secs Computing kpt #: 135 total cpu time spent up to now is 111.1 secs Computing kpt #: 136 total cpu time spent up to now is 112.2 secs Computing kpt #: 137 total cpu time spent up to now is 113.4 secs Computing kpt #: 138 total cpu time spent up to now is 114.3 secs Computing kpt #: 139 total cpu time spent up to now is 114.8 secs Computing kpt #: 140 total cpu time spent up to now is 115.3 secs Computing kpt #: 141 total cpu time spent up to now is 115.8 secs Computing kpt #: 142 total cpu time spent up to now is 116.2 secs Computing kpt #: 143 total cpu time spent up to now is 116.6 secs Computing kpt #: 144 total cpu time spent up to now is 117.0 secs Computing kpt #: 145 total cpu time spent up to now is 117.5 secs Computing kpt #: 146 total cpu time spent up to now is 117.9 secs Computing kpt #: 147 total cpu time spent up to now is 118.5 secs Computing kpt #: 148 total cpu time spent up to now is 119.0 secs Computing kpt #: 149 total cpu time spent up to now is 119.5 secs Computing kpt #: 150 total cpu time spent up to now is 120.0 secs Computing kpt #: 151 total cpu time spent up to now is 120.5 secs Computing kpt #: 152 total cpu time spent up to now is 120.9 secs Computing kpt #: 153 total cpu time spent up to now is 121.4 secs Computing kpt #: 154 total cpu time spent up to now is 121.9 secs Computing kpt #: 155 total cpu time spent up to now is 122.4 secs Computing kpt #: 156 total cpu time spent up to now is 122.8 secs Computing kpt #: 157 total cpu time spent up to now is 123.3 secs Computing kpt #: 158 total cpu time spent up to now is 123.7 secs Computing kpt #: 159 total cpu time spent up to now is 124.2 secs Computing kpt #: 160 total cpu time spent up to now is 124.7 secs Computing kpt #: 161 total cpu time spent up to now is 125.2 secs Computing kpt #: 162 total cpu time spent up to now is 125.9 secs Computing kpt #: 163 total cpu time spent up to now is 126.5 secs Computing kpt #: 164 total cpu time spent up to now is 127.0 secs Computing kpt #: 165 total cpu time spent up to now is 127.5 secs Computing kpt #: 166 total cpu time spent up to now is 128.2 secs Computing kpt #: 167 total cpu time spent up to now is 129.1 secs Computing kpt #: 168 total cpu time spent up to now is 129.6 secs Computing kpt #: 169 total cpu time spent up to now is 130.3 secs Computing kpt #: 170 total cpu time spent up to now is 130.8 secs Computing kpt #: 171 total cpu time spent up to now is 131.2 secs Computing kpt #: 172 total cpu time spent up to now is 131.7 secs Computing kpt #: 173 total cpu time spent up to now is 132.1 secs Computing kpt #: 174 total cpu time spent up to now is 132.6 secs Computing kpt #: 175 total cpu time spent up to now is 133.0 secs Computing kpt #: 176 total cpu time spent up to now is 133.4 secs Computing kpt #: 177 total cpu time spent up to now is 133.9 secs Computing kpt #: 178 total cpu time spent up to now is 134.4 secs Computing kpt #: 179 total cpu time spent up to now is 134.9 secs Computing kpt #: 180 total cpu time spent up to now is 135.3 secs Computing kpt #: 181 total cpu time spent up to now is 135.9 secs Computing kpt #: 182 total cpu time spent up to now is 136.4 secs Computing kpt #: 183 total cpu time spent up to now is 136.9 secs Computing kpt #: 184 total cpu time spent up to now is 137.3 secs Computing kpt #: 185 total cpu time spent up to now is 137.7 secs Computing kpt #: 186 total cpu time spent up to now is 138.2 secs Computing kpt #: 187 total cpu time spent up to now is 138.7 secs Computing kpt #: 188 total cpu time spent up to now is 139.3 secs Computing kpt #: 189 total cpu time spent up to now is 139.7 secs Computing kpt #: 190 total cpu time spent up to now is 140.3 secs Computing kpt #: 191 total cpu time spent up to now is 141.4 secs Computing kpt #: 192 total cpu time spent up to now is 142.7 secs Computing kpt #: 193 total cpu time spent up to now is 143.8 secs Computing kpt #: 194 total cpu time spent up to now is 144.4 secs Computing kpt #: 195 total cpu time spent up to now is 144.8 secs Computing kpt #: 196 total cpu time spent up to now is 145.3 secs Computing kpt #: 197 total cpu time spent up to now is 145.9 secs Computing kpt #: 198 total cpu time spent up to now is 146.3 secs Computing kpt #: 199 total cpu time spent up to now is 146.8 secs Computing kpt #: 200 total cpu time spent up to now is 147.2 secs Computing kpt #: 201 total cpu time spent up to now is 147.6 secs Computing kpt #: 202 total cpu time spent up to now is 148.1 secs Computing kpt #: 203 total cpu time spent up to now is 148.5 secs Computing kpt #: 204 total cpu time spent up to now is 148.9 secs Computing kpt #: 205 total cpu time spent up to now is 149.4 secs Computing kpt #: 206 total cpu time spent up to now is 149.8 secs Computing kpt #: 207 total cpu time spent up to now is 150.3 secs Computing kpt #: 208 total cpu time spent up to now is 150.7 secs Computing kpt #: 209 total cpu time spent up to now is 151.2 secs Computing kpt #: 210 total cpu time spent up to now is 151.7 secs Computing kpt #: 211 total cpu time spent up to now is 152.2 secs Computing kpt #: 212 total cpu time spent up to now is 152.6 secs Computing kpt #: 213 total cpu time spent up to now is 153.0 secs Computing kpt #: 214 total cpu time spent up to now is 153.4 secs Computing kpt #: 215 total cpu time spent up to now is 153.9 secs Computing kpt #: 216 total cpu time spent up to now is 154.4 secs Computing kpt #: 217 total cpu time spent up to now is 154.9 secs Computing kpt #: 218 total cpu time spent up to now is 155.3 secs Computing kpt #: 219 total cpu time spent up to now is 155.8 secs Computing kpt #: 220 total cpu time spent up to now is 156.4 secs Computing kpt #: 221 total cpu time spent up to now is 156.9 secs Computing kpt #: 222 total cpu time spent up to now is 157.4 secs Computing kpt #: 223 total cpu time spent up to now is 158.0 secs Computing kpt #: 224 total cpu time spent up to now is 158.4 secs Computing kpt #: 225 total cpu time spent up to now is 159.1 secs Computing kpt #: 226 total cpu time spent up to now is 159.6 secs Computing kpt #: 227 total cpu time spent up to now is 160.0 secs Computing kpt #: 228 total cpu time spent up to now is 160.5 secs Computing kpt #: 229 total cpu time spent up to now is 160.9 secs Computing kpt #: 230 total cpu time spent up to now is 161.3 secs Computing kpt #: 231 total cpu time spent up to now is 161.9 secs Computing kpt #: 232 total cpu time spent up to now is 163.1 secs Computing kpt #: 233 total cpu time spent up to now is 164.3 secs Computing kpt #: 234 total cpu time spent up to now is 165.5 secs Computing kpt #: 235 total cpu time spent up to now is 166.0 secs Computing kpt #: 236 total cpu time spent up to now is 166.5 secs Computing kpt #: 237 total cpu time spent up to now is 166.9 secs Computing kpt #: 238 total cpu time spent up to now is 167.4 secs Computing kpt #: 239 total cpu time spent up to now is 167.9 secs Computing kpt #: 240 total cpu time spent up to now is 168.4 secs Computing kpt #: 241 total cpu time spent up to now is 169.0 secs Computing kpt #: 242 total cpu time spent up to now is 169.5 secs Computing kpt #: 243 total cpu time spent up to now is 170.0 secs Computing kpt #: 244 total cpu time spent up to now is 170.5 secs Computing kpt #: 245 total cpu time spent up to now is 171.0 secs Computing kpt #: 246 total cpu time spent up to now is 171.4 secs Computing kpt #: 247 total cpu time spent up to now is 171.9 secs Computing kpt #: 248 total cpu time spent up to now is 172.4 secs Computing kpt #: 249 total cpu time spent up to now is 172.9 secs Computing kpt #: 250 total cpu time spent up to now is 173.5 secs Computing kpt #: 251 total cpu time spent up to now is 174.0 secs Computing kpt #: 252 total cpu time spent up to now is 174.6 secs Computing kpt #: 253 total cpu time spent up to now is 175.1 secs Computing kpt #: 254 total cpu time spent up to now is 175.6 secs Computing kpt #: 255 total cpu time spent up to now is 176.2 secs Computing kpt #: 256 total cpu time spent up to now is 176.7 secs Computing kpt #: 257 total cpu time spent up to now is 177.2 secs Computing kpt #: 258 total cpu time spent up to now is 177.6 secs Computing kpt #: 259 total cpu time spent up to now is 178.1 secs Computing kpt #: 260 total cpu time spent up to now is 178.7 secs Computing kpt #: 261 total cpu time spent up to now is 179.3 secs Computing kpt #: 262 total cpu time spent up to now is 179.8 secs Computing kpt #: 263 total cpu time spent up to now is 180.5 secs Computing kpt #: 264 total cpu time spent up to now is 181.0 secs Computing kpt #: 265 total cpu time spent up to now is 181.5 secs Computing kpt #: 266 total cpu time spent up to now is 181.9 secs Computing kpt #: 267 total cpu time spent up to now is 182.4 secs Computing kpt #: 268 total cpu time spent up to now is 182.8 secs Computing kpt #: 269 total cpu time spent up to now is 183.3 secs Computing kpt #: 270 total cpu time spent up to now is 183.7 secs Computing kpt #: 271 total cpu time spent up to now is 185.1 secs Computing kpt #: 272 total cpu time spent up to now is 186.9 secs Computing kpt #: 273 total cpu time spent up to now is 187.7 secs Computing kpt #: 274 total cpu time spent up to now is 188.5 secs Computing kpt #: 275 total cpu time spent up to now is 189.0 secs Computing kpt #: 276 total cpu time spent up to now is 189.5 secs Computing kpt #: 277 total cpu time spent up to now is 190.0 secs Computing kpt #: 278 total cpu time spent up to now is 190.4 secs Computing kpt #: 279 total cpu time spent up to now is 190.9 secs Computing kpt #: 280 total cpu time spent up to now is 191.3 secs Computing kpt #: 281 total cpu time spent up to now is 191.8 secs Computing kpt #: 282 total cpu time spent up to now is 192.3 secs Computing kpt #: 283 total cpu time spent up to now is 192.9 secs Computing kpt #: 284 total cpu time spent up to now is 193.7 secs Computing kpt #: 285 total cpu time spent up to now is 194.1 secs Computing kpt #: 286 total cpu time spent up to now is 194.6 secs Computing kpt #: 287 total cpu time spent up to now is 195.1 secs Computing kpt #: 288 total cpu time spent up to now is 195.8 secs Computing kpt #: 289 total cpu time spent up to now is 196.4 secs Computing kpt #: 290 total cpu time spent up to now is 196.9 secs Computing kpt #: 291 total cpu time spent up to now is 197.3 secs Computing kpt #: 292 total cpu time spent up to now is 197.7 secs Computing kpt #: 293 total cpu time spent up to now is 198.2 secs Computing kpt #: 294 total cpu time spent up to now is 198.6 secs Computing kpt #: 295 total cpu time spent up to now is 199.0 secs Computing kpt #: 296 total cpu time spent up to now is 199.5 secs Computing kpt #: 297 total cpu time spent up to now is 199.9 secs Computing kpt #: 298 total cpu time spent up to now is 200.4 secs Computing kpt #: 299 total cpu time spent up to now is 200.9 secs Computing kpt #: 300 total cpu time spent up to now is 201.4 secs Computing kpt #: 301 total cpu time spent up to now is 201.8 secs Computing kpt #: 302 total cpu time spent up to now is 202.3 secs Computing kpt #: 303 total cpu time spent up to now is 202.7 secs Computing kpt #: 304 total cpu time spent up to now is 203.2 secs Computing kpt #: 305 total cpu time spent up to now is 203.6 secs Computing kpt #: 306 total cpu time spent up to now is 204.1 secs Computing kpt #: 307 total cpu time spent up to now is 204.5 secs Computing kpt #: 308 total cpu time spent up to now is 204.9 secs Computing kpt #: 309 total cpu time spent up to now is 205.4 secs Computing kpt #: 310 total cpu time spent up to now is 205.9 secs Computing kpt #: 311 total cpu time spent up to now is 206.4 secs Computing kpt #: 312 total cpu time spent up to now is 206.9 secs Computing kpt #: 313 total cpu time spent up to now is 207.4 secs Computing kpt #: 314 total cpu time spent up to now is 208.4 secs Computing kpt #: 315 total cpu time spent up to now is 209.5 secs Computing kpt #: 316 total cpu time spent up to now is 210.7 secs Computing kpt #: 317 total cpu time spent up to now is 211.5 secs Computing kpt #: 318 total cpu time spent up to now is 211.9 secs Computing kpt #: 319 total cpu time spent up to now is 212.4 secs Computing kpt #: 320 total cpu time spent up to now is 212.9 secs Computing kpt #: 321 total cpu time spent up to now is 213.4 secs Computing kpt #: 322 total cpu time spent up to now is 213.8 secs Computing kpt #: 323 total cpu time spent up to now is 214.2 secs Computing kpt #: 324 total cpu time spent up to now is 214.7 secs Computing kpt #: 325 total cpu time spent up to now is 215.1 secs Computing kpt #: 326 total cpu time spent up to now is 215.5 secs Computing kpt #: 327 total cpu time spent up to now is 216.0 secs Computing kpt #: 328 total cpu time spent up to now is 216.5 secs Computing kpt #: 329 total cpu time spent up to now is 217.0 secs Computing kpt #: 330 total cpu time spent up to now is 217.6 secs Computing kpt #: 331 total cpu time spent up to now is 218.1 secs Computing kpt #: 332 total cpu time spent up to now is 218.6 secs Computing kpt #: 333 total cpu time spent up to now is 219.2 secs Computing kpt #: 334 total cpu time spent up to now is 219.7 secs Computing kpt #: 335 total cpu time spent up to now is 220.2 secs Computing kpt #: 336 total cpu time spent up to now is 220.7 secs Computing kpt #: 337 total cpu time spent up to now is 221.1 secs Computing kpt #: 338 total cpu time spent up to now is 221.6 secs Computing kpt #: 339 total cpu time spent up to now is 222.2 secs Computing kpt #: 340 total cpu time spent up to now is 222.8 secs Computing kpt #: 341 total cpu time spent up to now is 223.4 secs Computing kpt #: 342 total cpu time spent up to now is 223.8 secs Computing kpt #: 343 total cpu time spent up to now is 224.3 secs Computing kpt #: 344 total cpu time spent up to now is 224.8 secs Computing kpt #: 345 total cpu time spent up to now is 225.5 secs Computing kpt #: 346 total cpu time spent up to now is 226.3 secs Computing kpt #: 347 total cpu time spent up to now is 227.1 secs Computing kpt #: 348 total cpu time spent up to now is 228.0 secs Computing kpt #: 349 total cpu time spent up to now is 228.8 secs Computing kpt #: 350 total cpu time spent up to now is 229.5 secs Computing kpt #: 351 total cpu time spent up to now is 230.2 secs Computing kpt #: 352 total cpu time spent up to now is 231.3 secs Computing kpt #: 353 total cpu time spent up to now is 232.6 secs Computing kpt #: 354 total cpu time spent up to now is 234.0 secs Computing kpt #: 355 total cpu time spent up to now is 235.4 secs Computing kpt #: 356 total cpu time spent up to now is 235.9 secs Computing kpt #: 357 total cpu time spent up to now is 236.4 secs Computing kpt #: 358 total cpu time spent up to now is 236.9 secs Computing kpt #: 359 total cpu time spent up to now is 237.4 secs Computing kpt #: 360 total cpu time spent up to now is 237.9 secs Computing kpt #: 361 total cpu time spent up to now is 238.4 secs ethr = 3.57E-11, avg # of iterations = 15.8 total cpu time spent up to now is 238.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.1735 -5.1735 4.8405 4.8405 4.9016 4.9016 4.9016 4.9016 5.9509 5.9509 5.9509 5.9509 6.7713 6.7713 6.7713 6.7713 6.8971 6.8971 7.4336 7.4336 7.5379 7.5379 7.5379 7.5379 8.8216 8.8216 8.9898 8.9898 8.9898 8.9898 14.4221 14.4221 14.5261 14.5261 14.5261 14.5261 k = 0.0093-0.0053 0.0076 ( 1807 PWs) bands (ev): -5.1728 -5.1728 4.8389 4.8389 4.8986 4.8986 4.9022 4.9022 5.9485 5.9485 5.9540 5.9540 6.7679 6.7679 6.7722 6.7722 6.8956 6.8956 7.4363 7.4363 7.5368 7.5368 7.5389 7.5389 8.8227 8.8227 8.9886 8.9886 8.9934 8.9934 14.4197 14.4197 14.5213 14.5213 14.5262 14.5262 k = 0.0185-0.0107 0.0151 ( 1807 PWs) bands (ev): -5.1705 -5.1705 4.8333 4.8333 4.8914 4.8914 4.9026 4.9026 5.9468 5.9468 5.9579 5.9579 6.7612 6.7612 6.7711 6.7711 6.8914 6.8914 7.4440 7.4440 7.5356 7.5356 7.5400 7.5400 8.8253 8.8253 8.9857 8.9857 9.0040 9.0040 14.4110 14.4110 14.5086 14.5086 14.5264 14.5264 k = 0.0278-0.0160 0.0227 ( 1807 PWs) bands (ev): -5.1668 -5.1668 4.8211 4.8211 4.8829 4.8829 4.9033 4.9033 5.9459 5.9459 5.9623 5.9623 6.7512 6.7512 6.7687 6.7687 6.8850 6.8850 7.4556 7.4556 7.5341 7.5341 7.5415 7.5415 8.8280 8.8280 8.9808 8.9808 9.0234 9.0234 14.3908 14.3908 14.4939 14.4939 14.5269 14.5269 k = 0.0370-0.0214 0.0302 ( 1807 PWs) bands (ev): -5.1616 -5.1616 4.7992 4.7992 4.8763 4.8763 4.9043 4.9043 5.9457 5.9457 5.9672 5.9672 6.7379 6.7379 6.7650 6.7650 6.8772 6.8772 7.4695 7.4695 7.5323 7.5323 7.5436 7.5436 8.8292 8.8292 8.9739 8.9739 9.0529 9.0529 14.3539 14.3539 14.4839 14.4839 14.5279 14.5279 k = 0.0463-0.0267 0.0378 ( 1808 PWs) bands (ev): -5.1549 -5.1549 4.7674 4.7674 4.8725 4.8725 4.9055 4.9055 5.9462 5.9462 5.9724 5.9724 6.7219 6.7219 6.7603 6.7603 6.8684 6.8684 7.4838 7.4838 7.5303 7.5303 7.5470 7.5470 8.8275 8.8275 8.9651 8.9651 9.0932 9.0932 14.2998 14.2998 14.4802 14.4802 14.5296 14.5296 k = 0.0556-0.0321 0.0454 ( 1800 PWs) bands (ev): -5.1468 -5.1468 4.7273 4.7273 4.8708 4.8708 4.9071 4.9071 5.9474 5.9474 5.9781 5.9781 6.7040 6.7040 6.7545 6.7545 6.8591 6.8591 7.4962 7.4962 7.5281 7.5281 7.5528 7.5528 8.8227 8.8227 8.9544 8.9544 9.1444 9.1444 14.2319 14.2319 14.4811 14.4811 14.5325 14.5325 k = 0.0648-0.0374 0.0529 ( 1800 PWs) bands (ev): -5.1373 -5.1373 4.6804 4.6804 4.8701 4.8701 4.9089 4.9089 5.9490 5.9490 5.9838 5.9838 6.6847 6.6847 6.7477 6.7477 6.8491 6.8491 7.5050 7.5050 7.5257 7.5257 7.5617 7.5617 8.8148 8.8148 8.9417 8.9417 9.2057 9.2057 14.1530 14.1530 14.4853 14.4853 14.5369 14.5369 k = 0.0741-0.0428 0.0605 ( 1804 PWs) bands (ev): -5.1263 -5.1263 4.6278 4.6278 4.8701 4.8701 4.9108 4.9108 5.9510 5.9510 5.9897 5.9897 6.6645 6.6645 6.7399 6.7399 6.8386 6.8386 7.5096 7.5096 7.5234 7.5234 7.5733 7.5733 8.8040 8.8040 8.9269 8.9269 9.2761 9.2761 14.0652 14.0652 14.4924 14.4924 14.5432 14.5432 k = 0.0833-0.0481 0.0680 ( 1788 PWs) bands (ev): -5.1140 -5.1140 4.5708 4.5708 4.8708 4.8708 4.9134 4.9134 5.9535 5.9535 5.9957 5.9957 6.6443 6.6443 6.7315 6.7315 6.8279 6.8279 7.5106 7.5106 7.5218 7.5218 7.5862 7.5862 8.7907 8.7907 8.9104 8.9104 9.3544 9.3544 13.9701 13.9701 14.5022 14.5022 14.5519 14.5519 k = 0.0926-0.0535 0.0756 ( 1788 PWs) bands (ev): -5.1003 -5.1003 4.5099 4.5099 4.8718 4.8718 4.9160 4.9160 5.9560 5.9560 6.0018 6.0018 6.6241 6.6241 6.7220 6.7220 6.8165 6.8165 7.5087 7.5087 7.5208 7.5208 7.5989 7.5989 8.7749 8.7749 8.8918 8.8918 9.4393 9.4393 13.8693 13.8693 14.5146 14.5146 14.5632 14.5632 k = 0.1019-0.0588 0.0832 ( 1788 PWs) bands (ev): -5.0853 -5.0853 4.4460 4.4460 4.8730 4.8730 4.9190 4.9190 5.9585 5.9585 6.0079 6.0079 6.6041 6.6041 6.7118 6.7118 6.8045 6.8045 7.5053 7.5053 7.5200 7.5200 7.6109 7.6109 8.7569 8.7569 8.8713 8.8713 9.5296 9.5296 13.7638 13.7638 14.5299 14.5299 14.5777 14.5777 k = 0.1111-0.0642 0.0907 ( 1780 PWs) bands (ev): -5.0690 -5.0690 4.3799 4.3799 4.8746 4.8746 4.9223 4.9223 5.9609 5.9609 6.0144 6.0144 6.5847 6.5847 6.7010 6.7010 6.7921 6.7921 7.5009 7.5009 7.5191 7.5191 7.6216 7.6216 8.7368 8.7368 8.8490 8.8490 9.6239 9.6239 13.6551 13.6551 14.5481 14.5481 14.5956 14.5956 k = 0.1204-0.0695 0.0983 ( 1788 PWs) bands (ev): -5.0515 -5.0515 4.3121 4.3121 4.8763 4.8763 4.9258 4.9258 5.9629 5.9629 6.0209 6.0209 6.5656 6.5656 6.6893 6.6893 6.7790 6.7790 7.4958 7.4958 7.5178 7.5178 7.6310 7.6310 8.7146 8.7146 8.8248 8.8248 9.7207 9.7207 13.5443 13.5443 14.5694 14.5694 14.6172 14.6172 k = 0.1296-0.0748 0.1058 ( 1792 PWs) bands (ev): -5.0328 -5.0328 4.2432 4.2432 4.8783 4.8783 4.9296 4.9296 5.9644 5.9644 6.0279 6.0279 6.5471 6.5471 6.6771 6.6771 6.7655 6.7655 7.4902 7.4902 7.5164 7.5164 7.6390 7.6390 8.6905 8.6905 8.7988 8.7988 9.8185 9.8185 13.4329 13.4329 14.5939 14.5939 14.6428 14.6428 k = 0.1389-0.0802 0.1134 ( 1796 PWs) bands (ev): -5.0129 -5.0129 4.1736 4.1736 4.8804 4.8804 4.9337 4.9337 5.9655 5.9655 6.0353 6.0353 6.5290 6.5290 6.6643 6.6643 6.7515 6.7515 7.4842 7.4842 7.5147 7.5147 7.6456 7.6456 8.6647 8.6647 8.7712 8.7712 9.9155 9.9155 13.3225 13.3225 14.6219 14.6219 14.6725 14.6725 k = 0.1481-0.0855 0.1210 ( 1792 PWs) bands (ev): -4.9920 -4.9920 4.1039 4.1039 4.8829 4.8829 4.9383 4.9383 5.9660 5.9660 6.0433 6.0433 6.5114 6.5114 6.6511 6.6511 6.7371 6.7371 7.4777 7.4777 7.5130 7.5130 7.6510 7.6510 8.6372 8.6372 8.7419 8.7419 10.0099 10.0099 13.2149 13.2149 14.6534 14.6534 14.7065 14.7065 k = 0.1574-0.0909 0.1285 ( 1792 PWs) bands (ev): -4.9700 -4.9700 4.0345 4.0345 4.8855 4.8855 4.9430 4.9430 5.9657 5.9657 6.0517 6.0517 6.4943 6.4943 6.6375 6.6375 6.7223 6.7223 7.4708 7.4708 7.5109 7.5109 7.6551 7.6551 8.6080 8.6080 8.7111 8.7111 10.0995 10.0995 13.1120 13.1120 14.6886 14.6886 14.7448 14.7448 k = 0.1667-0.0962 0.1361 ( 1792 PWs) bands (ev): -4.9471 -4.9471 3.9657 3.9657 4.8884 4.8884 4.9481 4.9481 5.9646 5.9646 6.0607 6.0607 6.4774 6.4774 6.6234 6.6234 6.7072 6.7072 7.4635 7.4635 7.5086 7.5086 7.6581 7.6581 8.5774 8.5774 8.6789 8.6789 10.1820 10.1820 13.0161 13.0161 14.7276 14.7276 14.7873 14.7873 k = 0.1759-0.1016 0.1436 ( 1792 PWs) bands (ev): -4.9232 -4.9232 3.8979 3.8979 4.8915 4.8915 4.9536 4.9536 5.9628 5.9628 6.0703 6.0703 6.4608 6.4608 6.6091 6.6091 6.6917 6.6917 7.4558 7.4558 7.5061 7.5061 7.6600 7.6600 8.5454 8.5454 8.6454 8.6454 10.2548 10.2548 12.9297 12.9297 14.7702 14.7702 14.8342 14.8342 k = 0.1852-0.1069 0.1512 ( 1788 PWs) bands (ev): -4.8985 -4.8985 3.8313 3.8313 4.8948 4.8948 4.9594 4.9594 5.9600 5.9600 6.0803 6.0803 6.4444 6.4444 6.5945 6.5945 6.6761 6.6761 7.4477 7.4477 7.5035 7.5035 7.6608 7.6608 8.5123 8.5123 8.6106 8.6106 10.3153 10.3153 12.8550 12.8550 14.8144 14.8144 14.8628 14.8628 k = 0.1944-0.1123 0.1588 ( 1792 PWs) bands (ev): -4.8731 -4.8731 3.7661 3.7661 4.8983 4.8983 4.9654 4.9654 5.9565 5.9565 6.0908 6.0908 6.4279 6.4279 6.5796 6.5796 6.6600 6.6600 7.4393 7.4393 7.5005 7.5005 7.6607 7.6607 8.4780 8.4780 8.5748 8.5748 10.3610 10.3610 12.7945 12.7945 14.7811 14.7811 14.8710 14.8710 k = 0.2037-0.1176 0.1663 ( 1792 PWs) bands (ev): -4.8469 -4.8469 3.7026 3.7026 4.9021 4.9021 4.9718 4.9718 5.9521 5.9521 6.1018 6.1018 6.4115 6.4115 6.5646 6.5646 6.6439 6.6439 7.4305 7.4305 7.4974 7.4974 7.6598 7.6598 8.4427 8.4427 8.5380 8.5380 10.3899 10.3899 12.7496 12.7496 14.7167 14.7167 14.9248 14.9248 k = 0.2130-0.1230 0.1739 ( 1792 PWs) bands (ev): -4.8201 -4.8201 3.6411 3.6411 4.9061 4.9061 4.9785 4.9785 5.9469 5.9469 6.1131 6.1131 6.3950 6.3950 6.5495 6.5495 6.6276 6.6276 7.4213 7.4213 7.4940 7.4940 7.6579 7.6579 8.4066 8.4066 8.5005 8.5005 10.4006 10.4006 12.7213 12.7213 14.6630 14.6630 14.9833 14.9833 k = 0.2222-0.1283 0.1814 ( 1788 PWs) bands (ev): -4.7928 -4.7928 3.5817 3.5817 4.9102 4.9102 4.9856 4.9856 5.9410 5.9410 6.1248 6.1248 6.3783 6.3783 6.5344 6.5344 6.6113 6.6113 7.4118 7.4118 7.4902 7.4902 7.6555 7.6555 8.3699 8.3699 8.4622 8.4622 10.3930 10.3930 12.7088 12.7088 14.6211 14.6211 15.0458 15.0458 k = 0.2315-0.1336 0.1890 ( 1772 PWs) bands (ev): -4.7651 -4.7651 3.5245 3.5245 4.9147 4.9147 4.9930 4.9930 5.9344 5.9344 6.1368 6.1368 6.3616 6.3616 6.5193 6.5193 6.5949 6.5949 7.4021 7.4021 7.4865 7.4865 7.6523 7.6523 8.3327 8.3327 8.4235 8.4235 10.3682 10.3682 12.7105 12.7105 14.5921 14.5921 15.1122 15.1122 k = 0.2407-0.1390 0.1966 ( 1760 PWs) bands (ev): -4.7369 -4.7369 3.4696 3.4696 4.9194 4.9194 5.0007 5.0007 5.9270 5.9270 6.1488 6.1488 6.3444 6.3444 6.5043 6.5043 6.5785 6.5785 7.3921 7.3921 7.4824 7.4824 7.6481 7.6481 8.2952 8.2952 8.3844 8.3844 10.3279 10.3279 12.7234 12.7234 14.5769 14.5769 15.1821 15.1821 k = 0.2500-0.1443 0.2041 ( 1748 PWs) bands (ev): -4.7085 -4.7085 3.4173 3.4173 4.9242 4.9242 5.0088 5.0088 5.9192 5.9192 6.1608 6.1608 6.3267 6.3267 6.4894 6.4894 6.5621 6.5621 7.3816 7.3816 7.4783 7.4783 7.6433 7.6433 8.2575 8.2575 8.3450 8.3450 10.2749 10.2749 12.7439 12.7439 14.5765 14.5765 15.2555 15.2555 k = 0.2593-0.1497 0.2117 ( 1756 PWs) bands (ev): -4.6800 -4.6800 3.3675 3.3675 4.9291 4.9291 5.0169 5.0169 5.9104 5.9104 6.1724 6.1724 6.3087 6.3087 6.4744 6.4744 6.5454 6.5454 7.3708 7.3708 7.4735 7.4735 7.6377 7.6377 8.2197 8.2197 8.3055 8.3055 10.2119 10.2119 12.7685 12.7685 14.5917 14.5917 15.3323 15.3323 k = 0.2685-0.1550 0.2192 ( 1756 PWs) bands (ev): -4.6513 -4.6513 3.3204 3.3204 4.9343 4.9343 5.0255 5.0255 5.9011 5.9011 6.1831 6.1831 6.2907 6.2907 6.4599 6.4599 6.5289 6.5289 7.3597 7.3597 7.4686 7.4686 7.6316 7.6316 8.1821 8.1821 8.2661 8.2661 10.1417 10.1417 12.7937 12.7937 14.6229 14.6229 15.4121 15.4121 k = 0.2778-0.1604 0.2268 ( 1764 PWs) bands (ev): -4.6227 -4.6227 3.2759 3.2759 4.9396 4.9396 5.0342 5.0342 5.8912 5.8912 6.1915 6.1915 6.2739 6.2739 6.4456 6.4456 6.5124 6.5124 7.3482 7.3482 7.4633 7.4633 7.6250 7.6250 8.1447 8.1447 8.2268 8.2268 10.0668 10.0668 12.8170 12.8170 14.6701 14.6701 15.4950 15.4950 k = 0.2870-0.1657 0.2344 ( 1764 PWs) bands (ev): -4.5942 -4.5942 3.2343 3.2343 4.9451 4.9451 5.0433 5.0433 5.8808 5.8808 6.1948 6.1948 6.2610 6.2610 6.4318 6.4318 6.4960 6.4960 7.3365 7.3365 7.4578 7.4578 7.6178 7.6178 8.1079 8.1079 8.1879 8.1879 9.9893 9.9893 12.8366 12.8366 14.7329 14.7329 15.5805 15.5805 k = 0.2963-0.1711 0.2419 ( 1752 PWs) bands (ev): -4.5659 -4.5659 3.1955 3.1955 4.9508 4.9508 5.0526 5.0526 5.8701 5.8701 6.1884 6.1884 6.2566 6.2566 6.4188 6.4188 6.4800 6.4800 7.3247 7.3247 7.4521 7.4521 7.6104 7.6104 8.0717 8.0717 8.1496 8.1496 9.9110 9.9110 12.8515 12.8515 14.8102 14.8102 15.6685 15.6685 k = 0.3056-0.1764 0.2495 ( 1744 PWs) bands (ev): -4.5379 -4.5379 3.1596 3.1596 4.9566 4.9566 5.0621 5.0621 5.8588 5.8588 6.1719 6.1719 6.2605 6.2605 6.4065 6.4065 6.4641 6.4641 7.3127 7.3127 7.4460 7.4460 7.6026 7.6026 8.0363 8.0363 8.1119 8.1119 9.8334 9.8334 12.8615 12.8615 14.9005 14.9005 15.7588 15.7588 k = 0.3148-0.1818 0.2570 ( 1752 PWs) bands (ev): -4.5104 -4.5104 3.1264 3.1264 4.9623 4.9623 5.0717 5.0717 5.8469 5.8469 6.1495 6.1495 6.2683 6.2683 6.3952 6.3952 6.4483 6.4483 7.3005 7.3005 7.4395 7.4395 7.5945 7.5945 8.0016 8.0016 8.0747 8.0747 9.7575 9.7575 12.8667 12.8667 15.0021 15.0021 15.8511 15.8511 k = 0.3241-0.1871 0.2646 ( 1752 PWs) bands (ev): -4.4834 -4.4834 3.0961 3.0961 4.9682 4.9682 5.0814 5.0814 5.8346 5.8346 6.1238 6.1238 6.2770 6.2770 6.3852 6.3852 6.4329 6.4329 7.2881 7.2881 7.4329 7.4329 7.5864 7.5864 7.9680 7.9680 8.0386 8.0386 9.6845 9.6845 12.8677 12.8677 15.1131 15.1131 15.9450 15.9450 k = 0.3333-0.1925 0.2722 ( 1752 PWs) bands (ev): -4.4570 -4.4570 3.0685 3.0685 4.9741 4.9741 5.0912 5.0912 5.8219 5.8219 6.0960 6.0960 6.2850 6.2850 6.3774 6.3774 6.4179 6.4179 7.2757 7.2757 7.4261 7.4261 7.5783 7.5783 7.9356 7.9356 8.0034 8.0034 9.6148 9.6148 12.8653 12.8653 15.2315 15.2315 16.0403 16.0403 k = 0.3426-0.1978 0.2797 ( 1752 PWs) bands (ev): -4.4314 -4.4314 3.0436 3.0436 4.9800 4.9800 5.1011 5.1011 5.8085 5.8085 6.0669 6.0669 6.2908 6.2908 6.3723 6.3723 6.4034 6.4034 7.2632 7.2632 7.4191 7.4191 7.5703 7.5703 7.9045 7.9045 7.9693 7.9693 9.5491 9.5491 12.8601 12.8601 15.3555 15.3555 16.1366 16.1366 k = 0.3519-0.2031 0.2873 ( 1752 PWs) bands (ev): -4.4066 -4.4066 3.0214 3.0214 4.9859 4.9859 5.1109 5.1109 5.7944 5.7944 6.0371 6.0371 6.2933 6.2933 6.3707 6.3707 6.3900 6.3900 7.2508 7.2508 7.4120 7.4120 7.5625 7.5625 7.8748 7.8748 7.9365 7.9365 9.4876 9.4876 12.8527 12.8527 15.4835 15.4835 16.2335 16.2335 k = 0.3611-0.2085 0.2948 ( 1752 PWs) bands (ev): -4.3827 -4.3827 3.0018 3.0018 4.9917 4.9917 5.1207 5.1207 5.7794 5.7794 6.0071 6.0071 6.2922 6.2922 6.3690 6.3690 6.3812 6.3812 7.2384 7.2384 7.4049 7.4049 7.5549 7.5549 7.8466 7.8466 7.9050 7.9050 9.4305 9.4305 12.8439 12.8439 15.6137 15.6137 16.3305 16.3305 k = 0.3704-0.2138 0.3024 ( 1744 PWs) bands (ev): -4.3599 -4.3599 2.9846 2.9846 4.9975 4.9975 5.1304 5.1304 5.7633 5.7633 5.9775 5.9775 6.2882 6.2882 6.3595 6.3595 6.3842 6.3842 7.2263 7.2263 7.3978 7.3978 7.5477 7.5477 7.8202 7.8202 7.8751 7.8751 9.3781 9.3781 12.8341 12.8341 15.7446 15.7446 16.4273 16.4273 k = 0.3796-0.2192 0.3100 ( 1752 PWs) bands (ev): -4.3382 -4.3382 2.9697 2.9697 5.0031 5.0031 5.1398 5.1398 5.7458 5.7458 5.9490 5.9490 6.2822 6.2822 6.3474 6.3474 6.3920 6.3920 7.2143 7.2143 7.3907 7.3907 7.5408 7.5408 7.7953 7.7953 7.8467 7.8467 9.3301 9.3301 12.8237 12.8237 15.8749 15.8749 16.5232 16.5232 k = 0.3889-0.2245 0.3175 ( 1752 PWs) bands (ev): -4.3177 -4.3177 2.9570 2.9570 5.0085 5.0085 5.1491 5.1491 5.7268 5.7268 5.9224 5.9224 6.2755 6.2755 6.3357 6.3357 6.4014 6.4014 7.2027 7.2027 7.3839 7.3839 7.5343 7.5343 7.7721 7.7721 7.8198 7.8198 9.2867 9.2867 12.8132 12.8132 16.0031 16.0031 16.6177 16.6177 k = 0.3981-0.2299 0.3251 ( 1756 PWs) bands (ev): -4.2985 -4.2985 2.9463 2.9463 5.0137 5.0137 5.1579 5.1579 5.7062 5.7062 5.8983 5.8983 6.2684 6.2684 6.3247 6.3247 6.4113 6.4113 7.1914 7.1914 7.3771 7.3771 7.5282 7.5282 7.7508 7.7508 7.7947 7.7947 9.2476 9.2476 12.8028 12.8028 16.1279 16.1279 16.7101 16.7101 k = 0.4074-0.2352 0.3326 ( 1756 PWs) bands (ev): -4.2807 -4.2807 2.9375 2.9375 5.0186 5.0186 5.1664 5.1664 5.6842 5.6842 5.8769 5.8769 6.2613 6.2613 6.3144 6.3144 6.4213 6.4213 7.1807 7.1807 7.3709 7.3709 7.5225 7.5225 7.7314 7.7314 7.7715 7.7715 9.2128 9.2128 12.7926 12.7926 16.2479 16.2479 16.7996 16.7996 k = 0.4167-0.2406 0.3402 ( 1748 PWs) bands (ev): -4.2644 -4.2644 2.9303 2.9303 5.0232 5.0232 5.1744 5.1744 5.6612 5.6612 5.8586 5.8586 6.2546 6.2546 6.3049 6.3049 6.4310 6.4310 7.1707 7.1707 7.3651 7.3651 7.5175 7.5175 7.7140 7.7140 7.7501 7.7501 9.1820 9.1820 12.7831 12.7831 16.3619 16.3619 16.8854 16.8854 k = 0.4259-0.2459 0.3478 ( 1748 PWs) bands (ev): -4.2496 -4.2496 2.9246 2.9246 5.0275 5.0275 5.1818 5.1818 5.6379 5.6379 5.8430 5.8430 6.2481 6.2481 6.2963 6.2963 6.4402 6.4402 7.1612 7.1612 7.3597 7.3597 7.5128 7.5128 7.6985 7.6985 7.7307 7.7307 9.1551 9.1551 12.7742 12.7742 16.4685 16.4685 16.9665 16.9665 k = 0.4352-0.2513 0.3553 ( 1748 PWs) bands (ev): -4.2363 -4.2363 2.9201 2.9201 5.0314 5.0314 5.1886 5.1886 5.6150 5.6150 5.8301 5.8301 6.2422 6.2422 6.2887 6.2887 6.4488 6.4488 7.1526 7.1526 7.3547 7.3547 7.5087 7.5087 7.6849 7.6849 7.7133 7.7133 9.1318 9.1318 12.7661 12.7661 16.5664 16.5664 17.0421 17.0421 k = 0.4444-0.2566 0.3629 ( 1748 PWs) bands (ev): -4.2247 -4.2247 2.9168 2.9168 5.0349 5.0349 5.1946 5.1946 5.5934 5.5934 5.8194 5.8194 6.2369 6.2369 6.2820 6.2820 6.4565 6.4565 7.1449 7.1449 7.3503 7.3503 7.5051 7.5051 7.6734 7.6734 7.6979 7.6979 9.1121 9.1121 12.7590 12.7590 16.6544 16.6544 17.1108 17.1108 k = 0.4537-0.2619 0.3704 ( 1748 PWs) bands (ev): -4.2148 -4.2148 2.9143 2.9143 5.0379 5.0379 5.1999 5.1999 5.5739 5.5739 5.8108 5.8108 6.2322 6.2322 6.2763 6.2763 6.4632 6.4632 7.1382 7.1382 7.3464 7.3464 7.5020 7.5020 7.6638 7.6638 7.6846 7.6846 9.0957 9.0957 12.7528 12.7528 16.7313 16.7313 17.1717 17.1717 k = 0.4630-0.2673 0.3780 ( 1756 PWs) bands (ev): -4.2067 -4.2067 2.9125 2.9125 5.0404 5.0404 5.2042 5.2042 5.5569 5.5569 5.8039 5.8039 6.2282 6.2282 6.2715 6.2715 6.4689 6.4689 7.1325 7.1325 7.3432 7.3432 7.4994 7.4994 7.6562 7.6562 7.6735 7.6735 9.0824 9.0824 12.7477 12.7477 16.7959 16.7959 17.2236 17.2236 k = 0.4722-0.2726 0.3856 ( 1756 PWs) bands (ev): -4.2003 -4.2003 2.9113 2.9113 5.0424 5.0424 5.2077 5.2077 5.5432 5.5432 5.7988 5.7988 6.2250 6.2250 6.2679 6.2679 6.4734 6.4734 7.1280 7.1280 7.3407 7.3407 7.4974 7.4974 7.6505 7.6505 7.6646 7.6646 9.0722 9.0722 12.7436 12.7436 16.8473 16.8473 17.2653 17.2653 k = 0.4815-0.2780 0.3931 ( 1764 PWs) bands (ev): -4.1957 -4.1957 2.9105 2.9105 5.0438 5.0438 5.2102 5.2102 5.5331 5.5331 5.7951 5.7951 6.2227 6.2227 6.2652 6.2652 6.4767 6.4767 7.1247 7.1247 7.3387 7.3387 7.4959 7.4959 7.6467 7.6467 7.6579 7.6579 9.0651 9.0651 12.7407 12.7407 16.8846 16.8846 17.2958 17.2958 k = 0.4907-0.2833 0.4007 ( 1764 PWs) bands (ev): -4.1930 -4.1930 2.9101 2.9101 5.0447 5.0447 5.2117 5.2117 5.5270 5.5270 5.7930 5.7930 6.2213 6.2213 6.2636 6.2636 6.4787 6.4787 7.1228 7.1228 7.3376 7.3376 7.4950 7.4950 7.6446 7.6446 7.6537 7.6537 9.0608 9.0608 12.7390 12.7390 16.9073 16.9073 17.3145 17.3145 k = 0.5000-0.2887 0.4082 ( 1756 PWs) bands (ev): -4.1921 -4.1921 2.9100 2.9100 5.0450 5.0450 5.2122 5.2122 5.5250 5.5250 5.7923 5.7923 6.2210 6.2210 6.2632 6.2632 6.4794 6.4794 7.1221 7.1221 7.3373 7.3373 7.4948 7.4948 7.6440 7.6440 7.6523 7.6523 9.0594 9.0594 12.7384 12.7384 16.9149 16.9149 17.3208 17.3208 k = 0.5000-0.2887 0.4082 ( 1756 PWs) bands (ev): -4.1921 -4.1921 2.9100 2.9100 5.0450 5.0450 5.2122 5.2122 5.5250 5.5250 5.7923 5.7923 6.2210 6.2210 6.2632 6.2632 6.4794 6.4794 7.1221 7.1221 7.3373 7.3373 7.4948 7.4948 7.6440 7.6440 7.6523 7.6523 9.0594 9.0594 12.7384 12.7384 16.9149 16.9149 17.3208 17.3208 k = 0.5000-0.2780 0.4158 ( 1764 PWs) bands (ev): -4.1921 -4.1919 2.9099 2.9120 5.0392 5.0421 5.2039 5.2103 5.5196 5.5326 5.7891 5.8030 6.2200 6.2215 6.2574 6.2682 6.4779 6.4816 7.1223 7.1245 7.3306 7.3447 7.4931 7.4964 7.6384 7.6491 7.6519 7.6531 9.0629 9.0663 12.7390 12.7432 16.9052 16.9169 17.3062 17.3203 k = 0.5000-0.2673 0.4234 ( 1764 PWs) bands (ev): -4.1919 -4.1915 2.9117 2.9160 5.0253 5.0307 5.1862 5.1981 5.5174 5.5419 5.7937 5.8204 6.2189 6.2214 6.2518 6.2726 6.4773 6.4845 7.1251 7.1293 7.3250 7.3527 7.4914 7.4980 7.6331 7.6516 7.6517 7.6568 9.0769 9.0837 12.7451 12.7534 16.8881 16.9107 17.2751 17.2963 k = 0.5000-0.2566 0.4309 ( 1760 PWs) bands (ev): -4.1916 -4.1910 2.9154 2.9219 5.0039 5.0112 5.1603 5.1766 5.5184 5.5520 5.8048 5.8431 6.2177 6.2197 6.2474 6.2763 6.4778 6.4882 7.1304 7.1362 7.3205 7.3610 7.4899 7.4996 7.6281 7.6516 7.6522 7.6625 9.1015 9.1115 12.7565 12.7691 16.8638 16.8956 17.2196 17.2378 k = 0.5000-0.2459 0.4385 ( 1760 PWs) bands (ev): -4.1912 -4.1904 2.9211 2.9298 4.9761 4.9846 5.1279 5.1472 5.5218 5.5626 5.8210 5.8692 6.2153 6.2161 6.2457 6.2795 6.4793 6.4924 7.1377 7.1445 7.3175 7.3693 7.4886 7.5011 7.6233 7.6516 7.6525 7.6685 9.1367 9.1497 12.7733 12.7902 16.8314 16.8701 17.1358 17.1464 k = 0.5000-0.2352 0.4460 ( 1760 PWs) bands (ev): -4.1906 -4.1896 2.9286 2.9396 4.9429 4.9518 5.0904 5.1116 5.5271 5.5733 5.8404 5.8973 6.2083 6.2141 6.2468 6.2826 6.4820 6.4972 7.1466 7.1535 7.3160 7.3773 7.4875 7.5026 7.6189 7.6517 7.6526 7.6743 9.1823 9.1982 12.7952 12.8165 16.7881 16.8305 17.0298 17.0325 k = 0.5000-0.2245 0.4536 ( 1760 PWs) bands (ev): -4.1898 -4.1886 2.9379 2.9513 4.9052 4.9137 5.0491 5.0715 5.5334 5.5839 5.8617 5.9260 6.1998 6.2116 6.2498 6.2857 6.4862 6.5027 7.1568 7.1625 7.3162 7.3847 7.4867 7.5040 7.6147 7.6519 7.6526 7.6799 9.2384 9.2569 12.8221 12.8480 16.7245 16.7641 16.9122 16.9202 k = 0.5000-0.2138 0.4612 ( 1754 PWs) bands (ev): -4.1889 -4.1876 2.9491 2.9649 4.8639 4.8713 5.0051 5.0282 5.5402 5.5942 5.8835 5.9544 6.1908 6.2087 6.2543 6.2891 6.4918 6.5089 7.1677 7.1710 7.3183 7.3911 7.4865 7.5054 7.6109 7.6521 7.6525 7.6853 9.3048 9.3255 12.8539 12.8846 16.6201 16.6491 16.8107 16.8341 k = 0.5000-0.2031 0.4687 ( 1754 PWs) bands (ev): -4.1879 -4.1864 2.9620 2.9804 4.8198 4.8251 4.9595 4.9827 5.5470 5.6039 5.9049 5.9816 6.1816 6.2054 6.2596 6.2926 6.4992 6.5159 7.1784 7.1791 7.3222 7.3962 7.4868 7.5067 7.6074 7.6524 7.6524 7.6902 9.3813 9.4039 12.8904 12.9260 16.4704 16.4927 16.7366 16.7687 k = 0.5000-0.1925 0.4763 ( 1758 PWs) bands (ev): -4.1869 -4.1851 2.9766 2.9977 4.7735 4.7761 4.9131 4.9359 5.5535 5.6130 5.9252 6.0071 6.1726 6.2018 6.2655 6.2960 6.5083 6.5236 7.1844 7.1907 7.3277 7.3997 7.4877 7.5078 7.6041 7.6522 7.6526 7.6946 9.4674 9.4917 12.9314 12.9722 16.2944 16.3148 16.6740 16.7081 k = 0.5000-0.1818 0.4838 ( 1754 PWs) bands (ev): -4.1857 -4.1838 2.9929 3.0168 4.7247 4.7255 4.8665 4.8887 5.5596 5.6214 5.9443 6.0306 6.1641 6.1981 6.2718 6.2994 6.5195 6.5323 7.1890 7.2024 7.3347 7.4018 7.4893 7.5089 7.6012 7.6520 7.6527 7.6984 9.5629 9.5885 12.9765 13.0227 16.1042 16.1243 16.6134 16.6461 k = 0.5000-0.1711 0.4914 ( 1762 PWs) bands (ev): -4.1844 -4.1823 3.0107 3.0377 4.6716 4.6762 4.8202 4.8417 5.5652 5.6291 5.9616 6.0517 6.1559 6.1944 6.2783 6.3023 6.5323 6.5416 7.1923 7.2138 7.3425 7.4023 7.4913 7.5099 7.5984 7.6516 7.6526 7.7016 9.6673 9.6939 13.0256 13.0775 15.9053 15.9257 16.5516 16.5810 k = 0.5000-0.1604 0.4990 ( 1758 PWs) bands (ev): -4.1831 -4.1809 3.0301 3.0602 4.6171 4.6262 4.7749 4.7954 5.5703 5.6361 5.9774 6.0708 6.1484 6.1909 6.2848 6.3047 6.5469 6.5518 7.1946 7.2249 7.3511 7.4017 7.4938 7.5109 7.5959 7.6514 7.6524 7.7043 9.7800 9.8075 13.0781 13.1361 15.7005 15.7213 16.4877 16.5126 k = 0.5000-0.1497 0.5065 ( 1766 PWs) bands (ev): -4.1818 -4.1794 3.0508 3.0844 4.5618 4.5756 4.7309 4.7504 5.5748 5.6422 5.9914 6.0876 6.1412 6.1876 6.2911 6.3063 6.5625 6.5628 7.1960 7.2357 7.3599 7.3998 7.4964 7.5117 7.5936 7.6512 7.6518 7.7063 9.9005 9.9286 13.1338 13.1982 15.4918 15.5131 16.4215 16.4411 k = 0.5000-0.1390 0.5141 ( 1762 PWs) bands (ev): -4.1804 -4.1779 3.0727 3.1100 4.5060 4.5250 4.6885 4.7070 5.5790 5.6479 6.0038 6.1025 6.1348 6.1848 6.2971 6.3073 6.5739 6.5799 7.1969 7.2462 7.3687 7.3972 7.4993 7.5125 7.5916 7.6510 7.6511 7.7078 10.0282 10.0567 13.1921 13.2634 15.2808 15.3024 16.3533 16.3667 k = 0.5000-0.1283 0.5217 ( 1762 PWs) bands (ev): -4.1791 -4.1764 3.0958 3.1371 4.4502 4.4746 4.6482 4.6657 5.5825 5.6529 6.0148 6.1154 6.1289 6.1826 6.3026 6.3075 6.5856 6.5975 7.1973 7.2561 7.3772 7.3939 7.5021 7.5132 7.5897 7.6499 7.6512 7.7086 10.1624 10.1912 13.2525 13.3312 15.0686 15.0904 16.2835 16.2900 k = 0.5000-0.1176 0.5292 ( 1762 PWs) bands (ev): -4.1778 -4.1749 3.1197 3.1655 4.3946 4.4249 4.6101 4.6268 5.5857 5.6573 6.0245 6.1235 6.1263 6.1810 6.3070 6.3076 6.5975 6.6154 7.1974 7.2657 7.3853 7.3901 7.5049 7.5138 7.5881 7.6485 7.6514 7.7089 10.3025 10.3314 13.3144 13.4010 14.8564 14.8783 16.2116 16.2127 k = 0.5000-0.1069 0.5368 ( 1766 PWs) bands (ev): -4.1765 -4.1735 3.1443 3.1950 4.3398 4.3761 4.5746 4.5905 5.5884 5.6611 6.0330 6.1184 6.1353 6.1805 6.3058 6.3119 6.6092 6.6331 7.1974 7.2747 7.3859 7.3927 7.5075 7.5142 7.5866 7.6468 7.6517 7.7086 10.4477 10.4766 13.3770 13.4721 14.6451 14.6670 16.1322 16.1415 k = 0.5000-0.0962 0.5443 ( 1766 PWs) bands (ev): -4.1753 -4.1722 3.1693 3.2253 4.2860 4.3289 4.5419 4.5571 5.5907 5.6644 6.0405 6.1138 6.1421 6.1813 6.3041 6.3156 6.6206 6.6501 7.1972 7.2833 7.3816 7.3997 7.5102 7.5146 7.5853 7.6449 7.6522 7.7080 10.5971 10.6260 13.4393 13.5436 14.4360 14.4576 16.0528 16.0708 k = 0.5000-0.0855 0.5519 ( 1766 PWs) bands (ev): -4.1741 -4.1710 3.1943 3.2561 4.2338 4.2835 4.5121 4.5268 5.5927 5.6673 6.0472 6.1096 6.1468 6.1836 6.3019 6.3189 6.6314 6.6663 7.1969 7.2914 7.3770 7.4060 7.5127 7.5149 7.5841 7.6428 7.6529 7.7070 10.7499 10.7786 13.5002 13.6147 14.2305 14.2512 15.9744 16.0016 k = 0.5000-0.0748 0.5595 ( 1764 PWs) bands (ev): -4.1731 -4.1698 3.2189 3.2871 4.1837 4.2407 4.4855 4.4997 5.5944 5.6697 6.0531 6.1056 6.1495 6.1873 6.2994 6.3216 6.6415 6.6812 7.1966 7.2990 7.3724 7.4117 7.5151 7.5152 7.5831 7.6407 7.6538 7.7058 10.9046 10.9331 13.5574 13.6838 14.0309 14.0494 15.8982 15.9350 k = 0.5000-0.0642 0.5670 ( 1764 PWs) bands (ev): -4.1721 -4.1688 3.2426 3.3178 4.1364 4.2011 4.4621 4.4759 5.5958 5.6718 6.0585 6.1020 6.1508 6.1919 6.2966 6.3238 6.6506 6.6946 7.1963 7.3060 7.3678 7.4166 7.5154 7.5173 7.5823 7.6385 7.6548 7.7044 11.0595 11.0879 13.6051 13.7476 13.8437 13.8561 15.8257 15.8724 k = 0.5000-0.0535 0.5746 ( 1760 PWs) bands (ev): -4.1713 -4.1679 3.2647 3.3472 4.0926 4.1653 4.4421 4.4557 5.5970 5.6735 6.0632 6.0986 6.1513 6.1966 6.2939 6.3256 6.6586 6.7063 7.1961 7.3126 7.3633 7.4208 7.5155 7.5194 7.5816 7.6365 7.6559 7.7028 11.2123 11.2404 13.5910 13.6618 13.7220 13.8163 15.7586 15.8153 k = 0.5000-0.0428 0.5821 ( 1760 PWs) bands (ev): -4.1706 -4.1672 3.2845 3.3746 4.0534 4.1342 4.4256 4.4390 5.5979 5.6749 6.0675 6.0953 6.1514 6.2011 6.2912 6.3271 6.6653 6.7161 7.1959 7.3187 7.3588 7.4242 7.5156 7.5211 7.5810 7.6347 7.6570 7.7013 11.3591 11.3868 13.4477 13.4882 13.7357 13.8699 15.6991 15.7653 k = 0.5000-0.0321 0.5897 ( 1758 PWs) bands (ev): -4.1700 -4.1666 3.3011 3.3985 4.0203 4.1087 4.4127 4.4259 5.5986 5.6759 6.0715 6.0922 6.1513 6.2051 6.2888 6.3282 6.6707 6.7239 7.1956 7.3242 7.3544 7.4269 7.5156 7.5226 7.5805 7.6331 7.6580 7.6999 11.4940 11.5213 13.2963 13.3317 13.7680 13.9160 15.6492 15.7240 k = 0.5000-0.0214 0.5973 ( 1766 PWs) bands (ev): -4.1696 -4.1661 3.3138 3.4174 3.9947 4.0896 4.4034 4.4165 5.5990 5.6766 6.0749 6.0891 6.1511 6.2080 6.2868 6.3289 6.6745 6.7295 7.1954 7.3293 7.3500 7.4289 7.5155 7.5236 7.5801 7.6318 7.6588 7.6988 11.6075 11.6344 13.1689 13.2028 13.7945 13.9512 15.6114 15.6930 k = 0.5000-0.0107 0.6048 ( 1768 PWs) bands (ev): -4.1694 -4.1659 3.3218 3.4297 3.9784 4.0778 4.3979 4.4109 5.5993 5.6770 6.0780 6.0864 6.1510 6.2099 6.2855 6.3293 6.6768 6.7329 7.1953 7.3337 7.3461 7.4300 7.5155 7.5243 7.5799 7.6311 7.6593 7.6980 11.6859 11.7125 13.0818 13.1151 13.8114 13.9733 15.5878 15.6739 k = 0.5000 0.0000 0.6124 ( 1768 PWs) bands (ev): -4.1693 -4.1658 3.3245 3.4340 3.9728 4.0738 4.3960 4.4090 5.5994 5.6771 6.0795 6.0849 6.1509 6.2106 6.2851 6.3294 6.6776 6.7340 7.1953 7.3360 7.3439 7.4304 7.5154 7.5245 7.5798 7.6308 7.6595 7.6978 11.7144 11.7409 13.0503 13.0836 13.8172 13.9809 15.5797 15.6674 k = 0.5000 0.0000 0.6124 ( 1768 PWs) bands (ev): -4.1693 -4.1658 3.3245 3.4340 3.9728 4.0738 4.3960 4.4090 5.5994 5.6771 6.0795 6.0849 6.1509 6.2106 6.2851 6.3294 6.6776 6.7340 7.1953 7.3360 7.3439 7.4304 7.5154 7.5245 7.5798 7.6308 7.6595 7.6978 11.7144 11.7409 13.0503 13.0836 13.8172 13.9809 15.5797 15.6674 k = 0.4938 0.0108 0.6124 ( 1768 PWs) bands (ev): -4.1695 -4.1660 3.3224 3.4311 3.9737 4.0740 4.3994 4.4126 5.5996 5.6773 6.0788 6.0858 6.1510 6.2105 6.2854 6.3296 6.6770 6.7332 7.1954 7.3354 7.3451 7.4304 7.5156 7.5249 7.5804 7.6309 7.6603 7.6980 11.7010 11.7276 13.0613 13.0940 13.8179 13.9802 15.5850 15.6721 k = 0.4875 0.0217 0.6124 ( 1765 PWs) bands (ev): -4.1701 -4.1666 3.3163 3.4233 3.9751 4.0737 4.4102 4.4237 5.6003 5.6778 6.0776 6.0877 6.1514 6.2105 6.2863 6.3302 6.6753 6.7306 7.1959 7.3343 7.3478 7.4306 7.5158 7.5262 7.5821 7.6312 7.6626 7.6988 11.6616 11.6883 13.0934 13.1245 13.8213 13.9794 15.6002 15.6858 k = 0.4813 0.0325 0.6124 ( 1761 PWs) bands (ev): -4.1710 -4.1675 3.3070 3.4117 3.9754 4.0715 4.4285 4.4426 5.6014 5.6786 6.0766 6.0900 6.1521 6.2105 6.2877 6.3313 6.6723 6.7262 7.1970 7.3334 7.3516 7.4309 7.5158 7.5285 7.5851 7.6314 7.6662 7.7002 11.5992 11.6262 13.1423 13.1715 13.8299 13.9806 15.6239 15.7072 k = 0.4750 0.0433 0.6124 ( 1765 PWs) bands (ev): -4.1722 -4.1687 3.2953 3.3973 3.9737 4.0672 4.4541 4.4685 5.6027 5.6794 6.0760 6.0924 6.1530 6.2108 6.2891 6.3327 6.6681 6.7199 7.1985 7.3329 7.3562 7.4315 7.5156 7.5315 7.5890 7.6319 7.6709 7.7024 11.5184 11.5456 13.2013 13.2300 13.8470 13.9867 15.6546 15.7350 k = 0.4688 0.0541 0.6124 ( 1765 PWs) bands (ev): -4.1736 -4.1701 3.2818 3.3812 3.9699 4.0607 4.4856 4.5004 5.6044 5.6804 6.0760 6.0949 6.1543 6.2114 6.2906 6.3346 6.6627 6.7119 7.2008 7.3330 7.3615 7.4324 7.5153 7.5351 7.5941 7.6326 7.6765 7.7058 11.4239 11.4513 13.2613 13.2945 13.8770 14.0015 15.6907 15.7681 k = 0.4625 0.0650 0.6124 ( 1765 PWs) bands (ev): -4.1752 -4.1717 3.2671 3.3640 3.9640 4.0524 4.5218 4.5369 5.6064 5.6814 6.0765 6.0976 6.1560 6.2127 6.2920 6.3370 6.6561 6.7023 7.2036 7.3337 7.3673 7.4341 7.5147 7.5390 7.5998 7.6337 7.6825 7.7106 11.3201 11.3475 13.3143 13.3589 13.9239 14.0295 15.7309 15.8052 k = 0.4562 0.0758 0.6124 ( 1761 PWs) bands (ev): -4.1768 -4.1734 3.2518 3.3465 3.9567 4.0430 4.5610 4.5768 5.6087 5.6826 6.0778 6.1004 6.1582 6.2148 6.2932 6.3397 6.6484 6.6911 7.2068 7.3350 7.3733 7.4369 7.5140 7.5430 7.6058 7.6354 7.6889 7.7175 11.2103 11.2377 13.3555 13.4166 13.9903 14.0756 15.7738 15.8450 k = 0.4500 0.0866 0.6124 ( 1761 PWs) bands (ev): -4.1786 -4.1752 3.2364 3.3292 3.9484 4.0330 4.6018 4.6186 5.6112 5.6835 6.0796 6.1032 6.1608 6.2176 6.2940 6.3427 6.6396 6.6786 7.2104 7.3368 7.3791 7.4410 7.5133 7.5470 7.6115 7.6380 7.6955 7.7264 11.0975 11.1248 13.3840 13.4622 14.0760 14.1429 15.8180 15.8865 k = 0.4437 0.0974 0.6124 ( 1765 PWs) bands (ev): -4.1804 -4.1770 3.2213 3.3123 3.9395 4.0227 4.6431 4.6610 5.6139 5.6844 6.0820 6.1060 6.1639 6.2214 6.2943 6.3458 6.6298 6.6651 7.2140 7.3392 7.3843 7.4468 7.5126 7.5508 7.6165 7.6412 7.7026 7.7376 10.9842 11.0113 13.4015 13.4941 14.1781 14.2317 15.8624 15.9287 k = 0.4375 0.1083 0.6124 ( 1769 PWs) bands (ev): -4.1821 -4.1789 3.2066 3.2962 3.9305 4.0126 4.6837 4.7027 5.6169 5.6851 6.0848 6.1086 6.1676 6.2263 6.2942 6.3489 6.6190 6.6510 7.2176 7.3420 7.3885 7.4542 7.5120 7.5542 7.6206 7.6451 7.7106 7.7508 10.8723 10.8993 13.4109 13.5141 14.2931 14.3392 15.9058 15.9703 k = 0.4313 0.1191 0.6124 ( 1773 PWs) bands (ev): -4.1839 -4.1806 3.1928 3.2812 3.9216 4.0029 4.7229 4.7429 5.6200 5.6856 6.0882 6.1112 6.1718 6.2323 6.2936 6.3519 6.6074 6.6366 7.2209 7.3450 7.3917 7.4631 7.5116 7.5573 7.6239 7.6492 7.7197 7.7658 10.7639 10.7907 13.4148 13.5251 14.4180 14.4612 15.9469 16.0106 k = 0.4250 0.1299 0.6124 ( 1767 PWs) bands (ev): -4.1855 -4.1823 3.1801 3.2673 3.9132 3.9938 4.7599 4.7807 5.6234 5.6859 6.0918 6.1136 6.1769 6.2397 6.2924 6.3547 6.5951 6.6225 7.2241 7.3484 7.3941 7.4727 7.5116 7.5601 7.6268 7.6530 7.7303 7.7823 10.6606 10.6873 13.4152 13.5301 14.5507 14.5935 15.9846 16.0485 k = 0.4188 0.1407 0.6124 ( 1767 PWs) bands (ev): -4.1870 -4.1838 3.1684 3.2548 3.9055 3.9855 4.7941 4.8153 5.6269 5.6860 6.0955 6.1156 6.1826 6.2480 6.2906 6.3570 6.5821 6.6092 7.2269 7.3517 7.3958 7.4822 7.5122 7.5623 7.6292 7.6563 7.7419 7.7996 10.5642 10.5907 13.4136 13.5312 14.6893 14.7330 16.0174 16.0828 k = 0.4125 0.1516 0.6124 ( 1763 PWs) bands (ev): -4.1884 -4.1852 3.1582 3.2438 3.8985 3.9781 4.8249 4.8461 5.6304 5.6859 6.0991 6.1175 6.1890 6.2574 6.2882 6.3586 6.5688 6.5971 7.2292 7.3549 7.3970 7.4904 7.5139 7.5641 7.6314 7.6591 7.7543 7.8172 10.4761 10.5025 13.4109 13.5302 14.8322 14.8775 16.0432 16.1124 k = 0.4062 0.1624 0.6124 ( 1765 PWs) bands (ev): -4.1896 -4.1865 3.1493 3.2344 3.8924 3.9717 4.8518 4.8725 5.6338 5.6855 6.1024 6.1189 6.1960 6.2669 6.2855 6.3593 6.5556 6.5863 7.2312 7.3578 7.3978 7.4961 7.5173 7.5653 7.6333 7.6613 7.7669 7.8343 10.3982 10.4244 13.4078 13.5281 14.9779 15.0249 16.0593 16.1352 k = 0.4000 0.1732 0.6124 ( 1759 PWs) bands (ev): -4.1906 -4.1875 3.1419 3.2266 3.8873 3.9664 4.8745 4.8944 5.6371 5.6851 6.1054 6.1202 6.2037 6.2739 6.2851 6.3589 6.5435 6.5772 7.2328 7.3605 7.3984 7.4993 7.5222 7.5661 7.6349 7.6631 7.7788 7.8500 10.3318 10.3579 13.4048 13.5256 15.1245 15.1733 16.0606 16.1472 k = 0.3937 0.1840 0.6124 ( 1762 PWs) bands (ev): -4.1914 -4.1883 3.1361 3.2204 3.8833 3.9622 4.8926 4.9115 5.6399 5.6845 6.1078 6.1211 6.2114 6.2727 6.2921 6.3573 6.5330 6.5698 7.2339 7.3625 7.3987 7.5006 7.5273 7.5666 7.6362 7.6644 7.7894 7.8633 10.2784 10.3043 13.4022 13.5232 15.2699 15.3199 16.0394 16.1397 k = 0.3875 0.1949 0.6124 ( 1762 PWs) bands (ev): -4.1920 -4.1889 3.1320 3.2160 3.8803 3.9592 4.9057 4.9237 5.6422 5.6839 6.1095 6.1217 6.2186 6.2684 6.3010 6.3547 6.5249 6.5643 7.2347 7.3641 7.3990 7.5013 7.5315 7.5668 7.6371 7.6653 7.7976 7.8736 10.2392 10.2651 13.4002 13.5213 15.4100 15.4594 15.9888 16.0975 k = 0.3812 0.2057 0.6124 ( 1758 PWs) bands (ev): -4.1923 -4.1893 3.1294 3.2134 3.8786 3.9573 4.9138 4.9310 5.6437 5.6835 6.1105 6.1221 6.2243 6.2646 6.3081 6.3519 6.5197 6.5610 7.2353 7.3651 7.3991 7.5016 7.5342 7.5668 7.6378 7.6659 7.8030 7.8801 10.2153 10.2411 13.3989 13.5201 15.5342 15.5755 15.9185 16.0241 k = 0.3750 0.2165 0.6124 ( 1752 PWs) bands (ev): -4.1925 -4.1894 3.1286 3.2125 3.8780 3.9567 4.9165 4.9334 5.6442 5.6834 6.1109 6.1222 6.2266 6.2629 6.3109 6.3507 6.5180 6.5599 7.2355 7.3655 7.3992 7.5017 7.5352 7.5669 7.6380 7.6661 7.8049 7.8824 10.2073 10.2330 13.3985 13.5197 15.6005 15.6221 15.8782 15.9790 k = 0.3750 0.2165 0.6124 ( 1752 PWs) bands (ev): -4.1925 -4.1894 3.1286 3.2125 3.8780 3.9567 4.9165 4.9334 5.6442 5.6834 6.1109 6.1222 6.2266 6.2629 6.3109 6.3507 6.5180 6.5599 7.2355 7.3655 7.3992 7.5017 7.5352 7.5669 7.6380 7.6661 7.8049 7.8824 10.2073 10.2330 13.3985 13.5197 15.6005 15.6221 15.8782 15.9790 k = 0.3685 0.2128 0.6018 ( 1764 PWs) bands (ev): -4.1955 -4.1924 3.1330 3.2252 3.8307 3.9188 4.9016 4.9189 5.6552 5.6954 6.1073 6.1313 6.2268 6.2665 6.3217 6.3761 6.5199 6.5637 7.2273 7.3600 7.4112 7.5074 7.5490 7.5761 7.6401 7.6678 7.8424 7.9193 10.2807 10.3062 13.4156 13.5425 15.4867 15.5064 15.7754 15.8715 k = 0.3621 0.2090 0.5913 ( 1772 PWs) bands (ev): -4.1993 -4.1961 3.1323 3.2314 3.7945 3.8904 4.8869 4.9046 5.6666 5.7079 6.1039 6.1387 6.2267 6.2696 6.3342 6.4011 6.5218 6.5676 7.2191 7.3542 7.4221 7.5121 7.5628 7.5851 7.6423 7.6701 7.8837 7.9592 10.3526 10.3776 13.4214 13.5522 15.3742 15.3918 15.6742 15.7647 k = 0.3556 0.2053 0.5807 ( 1766 PWs) bands (ev): -4.2038 -4.2006 3.1264 3.2298 3.7710 3.8721 4.8727 4.8908 5.6784 5.7210 6.1008 6.1448 6.2264 6.2720 6.3480 6.4256 6.5240 6.5716 7.2113 7.3482 7.4322 7.5166 7.5758 7.5939 7.6447 7.6731 7.9285 8.0021 10.4230 10.4474 13.4153 13.5479 15.2634 15.2790 15.5745 15.6589 k = 0.3491 0.2016 0.5701 ( 1766 PWs) bands (ev): -4.2092 -4.2060 3.1152 3.2198 3.7609 3.8640 4.8589 4.8773 5.6906 5.7344 6.0977 6.1496 6.2258 6.2739 6.3625 6.4492 6.5262 6.5757 7.2037 7.3422 7.4415 7.5214 7.5880 7.6025 7.6474 7.6766 7.9758 8.0473 10.4918 10.5154 13.3974 13.5296 15.1545 15.1681 15.4764 15.5543 k = 0.3427 0.1978 0.5596 ( 1766 PWs) bands (ev): -4.2155 -4.2123 3.0994 3.2022 3.7635 3.8655 4.8456 4.8643 5.7030 5.7482 6.0947 6.1536 6.2248 6.2752 6.3772 6.4717 6.5286 6.5799 7.1966 7.3363 7.4501 7.5266 7.5993 7.6109 7.6506 7.6809 8.0252 8.0946 10.5592 10.5820 13.3682 13.4978 15.0480 15.0597 15.3801 15.4512 k = 0.3362 0.1941 0.5490 ( 1766 PWs) bands (ev): -4.2228 -4.2196 3.0802 3.1788 3.7771 3.8755 4.8328 4.8518 5.7157 5.7623 6.0918 6.1570 6.2236 6.2761 6.3916 6.4930 6.5312 6.5841 7.1902 7.3308 7.4581 7.5323 7.6098 7.6191 7.6544 7.6861 8.0763 8.1435 10.6252 10.6470 13.3285 13.4539 14.9441 14.9539 15.2855 15.3497 k = 0.3297 0.1904 0.5385 ( 1766 PWs) bands (ev): -4.2311 -4.2279 3.0588 3.1518 3.7995 3.8931 4.8205 4.8398 5.7287 5.7766 6.0891 6.1599 6.2221 6.2766 6.4055 6.5129 6.5340 6.5885 7.1848 7.3259 7.4657 7.5384 7.6195 7.6273 7.6590 7.6921 8.1285 8.1937 10.6900 10.7106 13.2798 13.3992 14.8432 14.8511 15.1929 15.2501 k = 0.3233 0.1866 0.5279 ( 1766 PWs) bands (ev): -4.2404 -4.2372 3.0365 3.1235 3.8287 3.9168 4.8088 4.8284 5.7419 5.7913 6.0865 6.1624 6.2202 6.2767 6.4185 6.5312 6.5370 6.5930 7.1804 7.3216 7.4728 7.5451 7.6285 7.6354 7.6645 7.6992 8.1816 8.2449 10.7536 10.7729 13.2232 13.3355 14.7454 14.7517 15.1022 15.1524 k = 0.3168 0.1829 0.5173 ( 1768 PWs) bands (ev): -4.2509 -4.2477 3.0143 3.0953 3.8629 3.9455 4.7977 4.8177 5.7552 5.8061 6.0840 6.1647 6.2180 6.2764 6.4305 6.5402 6.5477 6.5976 7.1774 7.3181 7.4794 7.5521 7.6371 7.6433 7.6711 7.7075 8.2352 8.2967 10.8162 10.8338 13.1601 13.2644 14.6511 14.6558 15.0136 15.0570 k = 0.3103 0.1792 0.5068 ( 1780 PWs) bands (ev): -4.2624 -4.2593 2.9933 3.0686 3.9009 3.9784 4.7872 4.8074 5.7687 5.8210 6.0817 6.1668 6.2154 6.2756 6.4412 6.5435 6.5622 6.6021 7.1758 7.3154 7.4855 7.5591 7.6454 7.6511 7.6785 7.7168 8.2889 8.3489 10.8777 10.8935 13.0919 13.1875 14.5605 14.5637 14.9272 14.9639 k = 0.3039 0.1754 0.4962 ( 1780 PWs) bands (ev): -4.2751 -4.2720 2.9743 3.0443 3.9418 4.0145 4.7774 4.7979 5.7823 5.8361 6.0796 6.1690 6.2126 6.2745 6.4506 6.5472 6.5747 6.6071 7.1759 7.3137 7.4914 7.5662 7.6543 7.6589 7.6867 7.7275 8.3427 8.4012 10.9381 10.9517 13.0199 13.1063 14.4738 14.4757 14.8430 14.8733 k = 0.2974 0.1717 0.4857 ( 1778 PWs) bands (ev): -4.2889 -4.2859 2.9579 3.0230 3.9848 4.0532 4.7682 4.7890 5.7962 5.8513 6.0778 6.1711 6.2096 6.2731 6.4585 6.5513 6.5848 6.6123 7.1778 7.3131 7.4969 7.5730 7.6642 7.6667 7.6954 7.7395 8.3962 8.4533 10.9973 11.0084 12.9454 13.0221 14.3915 14.3920 14.7613 14.7853 k = 0.2909 0.1680 0.4751 ( 1776 PWs) bands (ev): -4.3039 -4.3009 2.9446 3.0053 4.0294 4.0938 4.7598 4.7809 5.8101 5.8665 6.0762 6.1733 6.2063 6.2713 6.4647 6.5557 6.5925 6.6180 7.1813 7.3136 7.5021 7.5792 7.6745 7.6756 7.7043 7.7530 8.4490 8.5050 11.0551 11.0633 12.8697 12.9364 14.3129 14.3136 14.6822 14.7001 k = 0.2845 0.1642 0.4646 ( 1774 PWs) bands (ev): -4.3200 -4.3171 2.9347 2.9914 4.0750 4.1359 4.7521 4.7734 5.8241 5.8816 6.0748 6.1756 6.2027 6.2692 6.4694 6.5604 6.5976 6.6244 7.1866 7.3151 7.5068 7.5846 7.6822 7.6890 7.7133 7.7678 8.5010 8.5559 11.1110 11.1158 12.7941 12.8505 14.2387 14.2404 14.6058 14.6178 k = 0.2780 0.1605 0.4540 ( 1778 PWs) bands (ev): -4.3373 -4.3345 2.9285 2.9816 4.1213 4.1790 4.7450 4.7667 5.8381 5.8965 6.0737 6.1778 6.1988 6.2667 6.4723 6.5656 6.6004 6.6311 7.1935 7.3175 7.5112 7.5891 7.6897 7.7044 7.7223 7.7841 8.5519 8.6057 11.1644 11.1654 12.7201 12.7657 14.1696 14.1723 14.5322 14.5386 k = 0.2716 0.1568 0.4434 ( 1778 PWs) bands (ev): -4.3556 -4.3530 2.9262 2.9760 4.1679 4.2228 4.7388 4.7607 5.8522 5.9111 6.0730 6.1801 6.1949 6.2640 6.4738 6.5712 6.6014 6.6380 7.2019 7.3210 7.5152 7.5926 7.6972 7.7216 7.7316 7.8019 8.6015 8.6543 11.2109 11.2145 12.6492 12.6836 14.1057 14.1093 14.4616 14.4626 k = 0.2651 0.1530 0.4329 ( 1770 PWs) bands (ev): -4.3751 -4.3725 2.9281 2.9748 4.2146 4.2669 4.7332 4.7554 5.8665 5.9255 6.0728 6.1824 6.1909 6.2611 6.4739 6.5773 6.6008 6.6451 7.2117 7.3255 7.5189 7.5954 7.7047 7.7372 7.7448 7.8213 8.6495 8.7014 11.2511 11.2600 12.5834 12.6062 14.0475 14.0518 14.3899 14.3941 k = 0.2586 0.1493 0.4223 ( 1780 PWs) bands (ev): -4.3955 -4.3931 2.9341 2.9781 4.2609 4.3109 4.7283 4.7507 5.8808 5.9392 6.0729 6.1846 6.1867 6.2579 6.4727 6.5835 6.5989 6.6520 7.2224 7.3306 7.5222 7.5974 7.7118 7.7463 7.7659 7.8421 8.6955 8.7466 11.2842 11.2990 12.5249 12.5355 13.9950 14.0000 14.3207 14.3299 k = 0.2522 0.1456 0.4118 ( 1780 PWs) bands (ev): -4.4170 -4.4147 2.9444 2.9858 4.3068 4.3547 4.7242 4.7470 5.8952 5.9522 6.0736 6.1828 6.1869 6.2547 6.4705 6.5902 6.5961 6.6591 7.2342 7.3366 7.5251 7.5988 7.7187 7.7540 7.7902 7.8646 8.7395 8.7898 11.3081 11.3294 12.4744 12.4762 13.9485 13.9539 14.2551 14.2691 k = 0.2457 0.1418 0.4012 ( 1780 PWs) bands (ev): -4.4394 -4.4372 2.9589 2.9979 4.3518 4.3977 4.7209 4.7440 5.9097 5.9644 6.0750 6.1792 6.1890 6.2514 6.4676 6.5926 6.5972 6.6661 7.2467 7.3432 7.5277 7.5997 7.7251 7.7611 7.8167 7.8888 8.7813 8.8308 11.3206 11.3483 12.4259 12.4398 13.9081 13.9140 14.1933 14.2120 k = 0.2392 0.1381 0.3907 ( 1772 PWs) bands (ev): -4.4626 -4.4605 2.9777 3.0145 4.3958 4.4399 4.7184 4.7418 5.9244 5.9755 6.0770 6.1763 6.1909 6.2482 6.4643 6.5888 6.6044 6.6733 7.2597 7.3504 7.5300 7.6002 7.7312 7.7675 7.8454 7.9147 8.8207 8.8693 11.3197 11.3532 12.3927 12.4179 13.8740 13.8801 14.1355 14.1587 k = 0.2328 0.1344 0.3801 ( 1776 PWs) bands (ev): -4.4866 -4.4847 3.0006 3.0354 4.4384 4.4809 4.7166 4.7404 5.9390 5.9851 6.0794 6.1742 6.1923 6.2451 6.4607 6.5846 6.6118 6.6803 7.2730 7.3579 7.5319 7.6003 7.7367 7.7731 7.8758 7.9422 8.8573 8.9051 11.3042 11.3419 12.3772 12.4119 13.8463 13.8526 14.0818 14.1093 k = 0.2263 0.1307 0.3695 ( 1772 PWs) bands (ev): -4.5114 -4.5095 3.0278 3.0606 4.4795 4.5204 4.7155 4.7398 5.9537 5.9932 6.0819 6.1737 6.1932 6.2425 6.4574 6.5807 6.6192 6.6873 7.2864 7.3659 7.5336 7.6001 7.7416 7.7779 7.9081 7.9715 8.8911 8.9382 11.2742 11.3141 12.3798 12.4219 13.8251 13.8314 14.0324 14.0642 k = 0.2198 0.1269 0.3590 ( 1772 PWs) bands (ev): -4.5368 -4.5350 3.0590 3.0900 4.5189 4.5582 4.7153 4.7401 5.9684 5.9998 6.0840 6.1752 6.1934 6.2403 6.4544 6.5770 6.6268 6.6943 7.2998 7.3741 7.5350 7.5996 7.7457 7.7820 7.9422 8.0024 8.9220 8.9682 11.2309 11.2710 12.3994 12.4466 13.8104 13.8165 13.9875 14.0234 k = 0.2134 0.1232 0.3484 ( 1776 PWs) bands (ev): -4.5627 -4.5611 3.0942 3.1235 4.5562 4.5939 4.7158 4.7413 5.9829 6.0049 6.0851 6.1792 6.1927 6.2387 6.4521 6.5738 6.6344 6.7012 7.3131 7.3824 7.5360 7.5987 7.7491 7.7851 7.9778 8.0348 8.9498 8.9952 11.1763 11.2148 12.4336 12.4841 13.8022 13.8080 13.9473 13.9873 k = 0.2069 0.1195 0.3379 ( 1769 PWs) bands (ev): -4.5890 -4.5875 3.1333 3.1609 4.5913 4.6272 4.7174 4.7438 5.9972 6.0089 6.0848 6.1862 6.1912 6.2381 6.4509 6.5715 6.6421 6.7082 7.3262 7.3909 7.5370 7.5977 7.7516 7.7874 8.0150 8.0689 8.9746 9.0191 11.1126 11.1482 12.4797 12.5320 13.8005 13.8058 13.9121 13.9561 k = 0.2004 0.1157 0.3273 ( 1769 PWs) bands (ev): -4.6158 -4.6144 3.1761 3.2021 4.6239 4.6575 4.7199 4.7477 6.0108 6.0116 6.0830 6.1886 6.1957 6.2385 6.4509 6.5702 6.6498 6.7150 7.3389 7.3994 7.5377 7.5966 7.7532 7.7886 8.0535 8.1043 8.9963 9.0398 11.0419 11.0739 12.5349 12.5883 13.8049 13.8096 13.8823 13.9302 k = 0.1940 0.1120 0.3167 ( 1769 PWs) bands (ev): -4.6427 -4.6415 3.2225 3.2470 4.6533 4.6840 4.7239 4.7538 6.0133 6.0235 6.0799 6.1853 6.2076 6.2402 6.4523 6.5699 6.6575 6.7218 7.3513 7.4078 7.5382 7.5952 7.7538 7.7889 8.0933 8.1411 9.0148 9.0574 10.9657 10.9938 12.5970 12.6510 13.8150 13.8191 13.8583 13.9099 k = 0.1875 0.1083 0.3062 ( 1777 PWs) bands (ev): -4.6699 -4.6688 3.2723 3.2954 4.6789 4.7056 4.7300 4.7630 6.0140 6.0347 6.0757 6.1810 6.2211 6.2433 6.4552 6.5709 6.6652 6.7284 7.3632 7.4161 7.5384 7.5936 7.7535 7.7882 8.1340 8.1789 9.0303 9.0719 10.8855 10.9096 12.6641 12.7185 13.8275 13.8337 13.8436 13.8960 k = 0.1810 0.1045 0.2956 ( 1769 PWs) bands (ev): -4.6972 -4.6961 3.3254 3.3471 4.6988 4.7216 4.7399 4.7762 6.0142 6.0444 6.0710 6.1762 6.2363 6.2484 6.4599 6.5735 6.6730 6.7350 7.3747 7.4244 7.5388 7.5921 7.7522 7.7866 8.1756 8.2177 9.0429 9.0835 10.8023 10.8224 12.7347 12.7894 13.8236 13.8518 13.8570 13.8900 k = 0.1746 0.1008 0.2851 ( 1769 PWs) bands (ev): -4.7244 -4.7234 3.3816 3.4019 4.7124 4.7328 4.7545 4.7923 6.0136 6.0520 6.0658 6.1707 6.2523 6.2556 6.4663 6.5777 6.6807 6.7414 7.3858 7.4325 7.5389 7.5903 7.7498 7.7839 8.2179 8.2573 9.0526 9.0921 10.7169 10.7332 12.8074 12.8624 13.8184 13.8680 13.8833 13.8973 k = 0.1681 0.0971 0.2745 ( 1773 PWs) bands (ev): -4.7515 -4.7506 3.4406 3.4596 4.7215 4.7412 4.7716 4.8093 6.0122 6.0572 6.0604 6.1644 6.2651 6.2691 6.4744 6.5834 6.6883 6.7477 7.3963 7.4404 7.5388 7.5884 7.7465 7.7802 8.2606 8.2973 9.0595 9.0980 10.6299 10.6427 12.8812 12.9364 13.8195 13.8788 13.9148 13.9210 k = 0.1616 0.0933 0.2640 ( 1781 PWs) bands (ev): -4.7784 -4.7776 3.5022 3.5200 4.7287 4.7483 4.7887 4.8256 6.0101 6.0548 6.0601 6.1576 6.2771 6.2864 6.4841 6.5907 6.6958 6.7537 7.4063 7.4480 7.5387 7.5863 7.7421 7.7755 8.3034 8.3377 9.0640 9.1013 10.5419 10.5513 12.9551 13.0104 13.8276 13.8919 13.9505 13.9533 k = 0.1552 0.0896 0.2534 ( 1775 PWs) bands (ev): -4.8050 -4.8043 3.5663 3.5829 4.7355 4.7551 4.8047 4.8406 6.0076 6.0493 6.0610 6.1502 6.2915 6.3042 6.4954 6.5998 6.7033 6.7597 7.4159 7.4554 7.5386 7.5843 7.7369 7.7700 8.3463 8.3781 9.0662 9.1024 10.4533 10.4595 13.0284 13.0836 13.8431 13.9107 13.9896 13.9902 k = 0.1487 0.0859 0.2428 ( 1777 PWs) bands (ev): -4.8312 -4.8306 3.6325 3.6479 4.7421 4.7617 4.8190 4.8539 6.0043 6.0438 6.0599 6.1423 6.3077 6.3222 6.5081 6.6103 6.7108 6.7655 7.4250 7.4626 7.5383 7.5821 7.7307 7.7635 8.3889 8.4183 9.0663 9.1013 10.3643 10.3676 13.1004 13.1551 13.8662 13.9360 14.0300 14.0315 k = 0.1422 0.0821 0.2323 ( 1781 PWs) bands (ev): -4.8569 -4.8564 3.7007 3.7148 4.7488 4.7682 4.8317 4.8655 6.0005 6.0383 6.0574 6.1338 6.3255 6.3404 6.5221 6.6222 6.7182 6.7711 7.4337 7.4694 7.5380 7.5798 7.7236 7.7560 8.4310 8.4581 9.0645 9.0983 10.2753 10.2760 13.1708 13.2245 13.8965 13.9678 14.0717 14.0752 k = 0.1358 0.0784 0.2217 ( 1777 PWs) bands (ev): -4.8821 -4.8817 3.7704 3.7834 4.7557 4.7750 4.8426 4.8754 5.9964 6.0329 6.0537 6.1250 6.3447 6.3590 6.5372 6.6353 6.7258 6.7768 7.4419 7.4760 7.5377 7.5775 7.7158 7.7477 8.4723 8.4972 9.0610 9.0937 10.1849 10.1865 13.2394 13.2917 13.9337 14.0056 14.1146 14.1199 k = 0.1293 0.0747 0.2112 ( 1769 PWs) bands (ev): -4.9067 -4.9063 3.8415 3.8534 4.7630 4.7819 4.8520 4.8837 5.9919 6.0277 6.0492 6.1160 6.3650 6.3779 6.5532 6.6493 6.7333 6.7824 7.4497 7.4823 7.5374 7.5752 7.7071 7.7386 8.5126 8.5353 9.0562 9.0877 10.0945 10.0981 13.3065 13.3568 13.9767 14.0485 14.1576 14.1650 k = 0.1228 0.0709 0.2006 ( 1769 PWs) bands (ev): -4.9305 -4.9302 3.9136 3.9243 4.7702 4.7888 4.8598 4.8905 5.9872 6.0223 6.0440 6.1066 6.3860 6.3972 6.5698 6.6638 6.7407 6.7878 7.4571 7.4882 7.5371 7.5729 7.6976 7.7285 8.5516 8.5722 9.0502 9.0805 10.0051 10.0105 13.3723 13.4202 14.0242 14.0951 14.2001 14.2094 k = 0.1164 0.0672 0.1900 ( 1777 PWs) bands (ev): -4.9536 -4.9533 3.9863 3.9958 4.7776 4.7956 4.8662 4.8959 5.9822 6.0168 6.0383 6.0969 6.4077 6.4167 6.5867 6.6785 6.7481 6.7930 7.4640 7.4937 7.5368 7.5705 7.6874 7.7176 8.5891 8.6075 9.0432 9.0724 9.9169 9.9239 13.4374 13.4826 14.0746 14.1441 14.2412 14.2523 k = 0.1099 0.0635 0.1795 ( 1783 PWs) bands (ev): -4.9758 -4.9755 4.0593 4.0677 4.7851 4.8025 4.8715 4.9001 5.9772 6.0113 6.0322 6.0871 6.4300 6.4368 6.6038 6.6931 6.7556 6.7984 7.4705 7.4989 7.5365 7.5682 7.6764 7.7058 8.6248 8.6411 9.0355 9.0635 9.8303 9.8386 13.5023 13.5447 14.1260 14.1936 14.2803 14.2932 k = 0.1034 0.0597 0.1689 ( 1783 PWs) bands (ev): -4.9971 -4.9969 4.1321 4.1394 4.7927 4.8094 4.8756 4.9032 5.9724 6.0058 6.0260 6.0773 6.4528 6.4575 6.6209 6.7072 6.7632 6.8040 7.4767 7.5038 7.5364 7.5659 7.6649 7.6932 8.6586 8.6728 9.0274 9.0543 9.7456 9.7548 13.5676 13.6072 14.1767 14.2420 14.3169 14.3315 k = 0.0970 0.0560 0.1584 ( 1783 PWs) bands (ev): -5.0174 -5.0172 4.2044 4.2106 4.8004 4.8162 4.8790 4.9054 5.9678 6.0002 6.0197 6.0674 6.4763 6.4790 6.6376 6.7205 6.7710 6.8097 7.4825 7.5082 7.5361 7.5636 7.6526 7.6797 8.6902 8.7024 9.0191 9.0450 9.6630 9.6730 13.6337 13.6708 14.2249 14.2875 14.3510 14.3666 k = 0.0905 0.0523 0.1478 ( 1783 PWs) bands (ev): -5.0366 -5.0365 4.2757 4.2809 4.8080 4.8229 4.8815 4.9068 5.9633 5.9947 6.0134 6.0575 6.5003 6.5012 6.6537 6.7326 6.7790 6.8158 7.4880 7.5123 7.5359 7.5613 7.6396 7.6653 8.7193 8.7295 9.0108 9.0356 9.5830 9.5935 13.7011 13.7357 14.2693 14.3282 14.3825 14.3983 k = 0.0841 0.0485 0.1373 ( 1787 PWs) bands (ev): -5.0548 -5.0547 4.3454 4.3496 4.8154 4.8293 4.8834 4.9077 5.9590 5.9892 6.0071 6.0476 6.5241 6.5248 6.6690 6.7433 6.7873 6.8222 7.4931 7.5160 7.5356 7.5589 7.6260 7.6499 8.7458 8.7541 9.0028 9.0266 9.5060 9.5167 13.7698 13.8022 14.3086 14.3628 14.4116 14.4265 k = 0.0776 0.0448 0.1267 ( 1783 PWs) bands (ev): -5.0718 -5.0717 4.4131 4.4164 4.8227 4.8355 4.8850 4.9081 5.9552 5.9839 6.0010 6.0380 6.5477 6.5497 6.6834 6.7524 6.7959 6.8290 7.4979 7.5193 7.5355 7.5567 7.6116 7.6336 8.7695 8.7759 8.9954 9.0181 9.4324 9.4431 13.8399 13.8702 14.3425 14.3910 14.4382 14.4510 k = 0.0711 0.0411 0.1161 ( 1787 PWs) bands (ev): -5.0876 -5.0875 4.4782 4.4806 4.8298 4.8413 4.8861 4.9081 5.9517 5.9787 5.9949 6.0285 6.5720 6.5748 6.6965 6.7598 6.8049 6.8361 7.5022 7.5220 7.5354 7.5545 7.5965 7.6164 8.7901 8.7946 8.9887 9.0104 9.3628 9.3732 13.9109 13.9394 14.3707 14.4130 14.4615 14.4718 k = 0.0647 0.0373 0.1056 ( 1787 PWs) bands (ev): -5.1022 -5.1022 4.5401 4.5417 4.8365 4.8468 4.8871 4.9079 5.9487 5.9738 5.9891 6.0193 6.5968 6.6001 6.7085 6.7656 6.8142 6.8432 7.5061 7.5243 7.5353 7.5523 7.5809 7.5986 8.8072 8.8102 8.9832 9.0037 9.2977 9.3076 13.9826 14.0093 14.3935 14.4301 14.4809 14.4889 k = 0.0582 0.0336 0.0950 ( 1799 PWs) bands (ev): -5.1155 -5.1155 4.5981 4.5990 4.8429 4.8518 4.8880 4.9075 5.9460 5.9690 5.9834 6.0102 6.6220 6.6252 6.7191 6.7700 6.8238 6.8502 7.5092 7.5256 7.5351 7.5499 7.5649 7.5804 8.8208 8.8223 8.9791 8.9983 9.2377 9.2468 14.0541 14.0790 14.4118 14.4432 14.4960 14.5023 k = 0.0517 0.0299 0.0845 ( 1799 PWs) bands (ev): -5.1275 -5.1275 4.6517 4.6521 4.8489 4.8566 4.8889 4.9071 5.9439 5.9648 5.9780 6.0016 6.6473 6.6501 6.7286 6.7733 6.8339 6.8570 7.5108 7.5252 7.5350 7.5471 7.5495 7.5635 8.8304 8.8310 8.9767 8.9943 9.1833 9.1916 14.1244 14.1475 14.4263 14.4534 14.5071 14.5122 k = 0.0453 0.0261 0.0739 ( 1803 PWs) bands (ev): -5.1382 -5.1382 4.7001 4.7002 4.8546 4.8612 4.8900 4.9067 5.9424 5.9609 5.9730 5.9933 6.6721 6.6741 6.7370 6.7756 6.8442 6.8635 7.5088 7.5199 7.5339 7.5380 7.5428 7.5522 8.8361 8.8362 8.9760 8.9918 9.1352 9.1426 14.1921 14.2132 14.4382 14.4614 14.5147 14.5191 k = 0.0388 0.0224 0.0633 ( 1805 PWs) bands (ev): -5.1475 -5.1475 4.7424 4.7425 4.8603 4.8658 4.8914 4.9062 5.9415 5.9575 5.9682 5.9855 6.6960 6.6967 6.7442 6.7769 6.8547 6.8697 7.4992 7.5065 7.5306 7.5361 7.5396 7.5478 8.8379 8.8383 8.9768 8.9904 9.0939 9.1002 14.2554 14.2740 14.4486 14.4681 14.5196 14.5236 k = 0.0323 0.0187 0.0528 ( 1803 PWs) bands (ev): -5.1554 -5.1554 4.7777 4.7778 4.8663 4.8710 4.8930 4.9058 5.9413 5.9548 5.9640 5.9782 6.7173 6.7180 6.7506 6.7775 6.8651 6.8757 7.4846 7.4891 7.5304 7.5361 7.5387 7.5455 8.8369 8.8373 8.9787 8.9901 9.0598 9.0650 14.3119 14.3273 14.4593 14.4748 14.5224 14.5261 k = 0.0259 0.0149 0.0422 ( 1807 PWs) bands (ev): -5.1619 -5.1619 4.8049 4.8050 4.8735 4.8774 4.8947 4.9053 5.9417 5.9526 5.9602 5.9715 6.7352 6.7371 6.7561 6.7774 6.8751 6.8815 7.4691 7.4717 7.5317 7.5364 7.5386 7.5437 8.8338 8.8341 8.9812 8.9902 9.0329 9.0369 14.3584 14.3694 14.4725 14.4832 14.5240 14.5272 k = 0.0194 0.0112 0.0317 ( 1807 PWs) bands (ev): -5.1670 -5.1670 4.8233 4.8234 4.8824 4.8854 4.8966 4.9047 5.9429 5.9511 5.9569 5.9653 6.7499 6.7526 6.7609 6.7768 6.8840 6.8871 7.4550 7.4562 7.5333 7.5367 7.5386 7.5421 8.8297 8.8298 8.9839 8.9906 9.0130 9.0159 14.3916 14.3974 14.4898 14.4949 14.5248 14.5274 k = 0.0129 0.0075 0.0211 ( 1807 PWs) bands (ev): -5.1706 -5.1706 4.8339 4.8339 4.8916 4.8937 4.8985 4.9039 5.9448 5.9503 5.9543 5.9598 6.7609 6.7636 6.7651 6.7755 6.8911 6.8921 7.4436 7.4440 7.5349 7.5371 7.5384 7.5407 8.8256 8.8257 8.9864 8.9908 8.9995 9.0015 14.4109 14.4127 14.5080 14.5093 14.5253 14.5271 k = 0.0065 0.0037 0.0106 ( 1807 PWs) bands (ev): -5.1728 -5.1728 4.8390 4.8390 4.8987 4.8997 4.9002 4.9029 5.9475 5.9502 5.9522 5.9550 6.7679 6.7688 6.7698 6.7737 6.8956 6.8957 7.4362 7.4363 7.5365 7.5375 7.5382 7.5393 8.8227 8.8227 8.9884 8.9905 8.9920 8.9929 14.4197 14.4199 14.5214 14.5214 14.5257 14.5266 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.1735 -5.1735 4.8405 4.8405 4.9016 4.9016 4.9016 4.9016 5.9509 5.9509 5.9509 5.9509 6.7713 6.7713 6.7713 6.7713 6.8971 6.8971 7.4336 7.4336 7.5379 7.5379 7.5379 7.5379 8.8216 8.8216 8.9898 8.9898 8.9898 8.9898 14.4221 14.4221 14.5261 14.5261 14.5261 14.5261 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.1735 -5.1735 4.8405 4.8405 4.9016 4.9016 4.9016 4.9016 5.9509 5.9509 5.9509 5.9509 6.7713 6.7713 6.7713 6.7713 6.8971 6.8971 7.4336 7.4336 7.5379 7.5379 7.5379 7.5379 8.8216 8.8216 8.9898 8.9898 8.9898 8.9898 14.4221 14.4221 14.5261 14.5261 14.5261 14.5261 k = 0.0106 0.0061 0.0043 ( 1807 PWs) bands (ev): -5.1728 -5.1728 4.8390 4.8390 4.8993 4.8993 4.8999 4.9030 5.9473 5.9512 5.9512 5.9552 6.7682 6.7690 6.7690 6.7739 6.8956 6.8956 7.4363 7.4363 7.5364 7.5379 7.5379 7.5393 8.8227 8.8227 8.9885 8.9911 8.9922 8.9922 14.4198 14.4198 14.5213 14.5213 14.5256 14.5267 k = 0.0213 0.0123 0.0087 ( 1807 PWs) bands (ev): -5.1706 -5.1706 4.8339 4.8339 4.8929 4.8929 4.8976 4.9038 5.9445 5.9523 5.9523 5.9602 6.7620 6.7620 6.7647 6.7761 6.8915 6.8915 7.4440 7.4440 7.5349 7.5378 7.5378 7.5407 8.8258 8.8258 8.9871 8.9923 8.9994 8.9994 14.4117 14.4117 14.5083 14.5083 14.5251 14.5272 k = 0.0319 0.0184 0.0130 ( 1807 PWs) bands (ev): -5.1669 -5.1669 4.8235 4.8235 4.8842 4.8842 4.8950 4.9042 5.9424 5.9541 5.9541 5.9659 6.7503 6.7503 6.7608 6.7778 6.8855 6.8855 7.4561 7.4561 7.5333 7.5376 7.5376 7.5420 8.8306 8.8306 8.9857 8.9934 9.0118 9.0118 14.3945 14.3945 14.4915 14.4915 14.5245 14.5276 k = 0.0426 0.0246 0.0174 ( 1807 PWs) bands (ev): -5.1617 -5.1617 4.8056 4.8056 4.8756 4.8756 4.8919 4.9041 5.9411 5.9565 5.9565 5.9723 6.7342 6.7342 6.7564 6.7790 6.8784 6.8784 7.4715 7.4715 7.5316 7.5374 7.5374 7.5433 8.8364 8.8364 8.9843 8.9945 9.0297 9.0297 14.3638 14.3638 14.4763 14.4763 14.5235 14.5277 k = 0.0532 0.0307 0.0217 ( 1804 PWs) bands (ev): -5.1551 -5.1551 4.7790 4.7790 4.8686 4.8686 4.8884 4.9035 5.9406 5.9597 5.9597 5.9794 6.7142 6.7142 6.7516 6.7799 6.8709 6.8709 7.4891 7.4891 7.5299 7.5372 7.5372 7.5444 8.8425 8.8425 8.9828 8.9955 9.0534 9.0534 14.3192 14.3192 14.4649 14.4649 14.5219 14.5271 k = 0.0638 0.0369 0.0261 ( 1804 PWs) bands (ev): -5.1471 -5.1471 4.7442 4.7442 4.8630 4.8630 4.8846 4.9025 5.9407 5.9634 5.9634 5.9870 6.6909 6.6909 6.7464 6.7804 6.8633 6.8633 7.5077 7.5077 7.5282 7.5373 7.5373 7.5455 8.8486 8.8486 8.9813 8.9964 9.0830 9.0830 14.2637 14.2637 14.4557 14.4557 14.5193 14.5255 k = 0.0745 0.0430 0.0304 ( 1798 PWs) bands (ev): -5.1377 -5.1377 4.7022 4.7022 4.8583 4.8583 4.8805 4.9010 5.9416 5.9678 5.9678 5.9953 6.6651 6.6651 6.7409 6.7806 6.8558 6.8558 7.5248 7.5248 7.5265 7.5391 7.5391 7.5466 8.8544 8.8544 8.9798 8.9973 9.1182 9.1182 14.2008 14.2008 14.4469 14.4469 14.5153 14.5223 k = 0.0851 0.0491 0.0347 ( 1789 PWs) bands (ev): -5.1268 -5.1268 4.6539 4.6539 4.8539 4.8539 4.8760 4.8990 5.9432 5.9727 5.9727 6.0040 6.6379 6.6379 6.7351 6.7805 6.8484 6.8484 7.5248 7.5320 7.5320 7.5476 7.5508 7.5508 8.8597 8.8597 8.9783 8.9981 9.1586 9.1586 14.1331 14.1331 14.4370 14.4370 14.5094 14.5173 k = 0.0957 0.0553 0.0391 ( 1795 PWs) bands (ev): -5.1147 -5.1147 4.5999 4.5999 4.8495 4.8495 4.8712 4.8965 5.9453 5.9780 5.9780 6.0132 6.6094 6.6094 6.7289 6.7799 6.8409 6.8409 7.5229 7.5324 7.5324 7.5484 7.5683 7.5683 8.8646 8.8646 8.9767 8.9988 9.2034 9.2034 14.0626 14.0626 14.4252 14.4252 14.5011 14.5097 k = 0.1064 0.0614 0.0434 ( 1795 PWs) bands (ev): -5.1012 -5.1012 4.5408 4.5408 4.8450 4.8450 4.8662 4.8936 5.9479 5.9837 5.9837 6.0227 6.5804 6.5804 6.7226 6.7792 6.8334 6.8334 7.5211 7.5319 7.5319 7.5492 7.5857 7.5857 8.8691 8.8691 8.9752 8.9995 9.2521 9.2521 13.9912 13.9912 14.4107 14.4107 14.4898 14.4991 k = 0.1170 0.0676 0.0478 ( 1789 PWs) bands (ev): -5.0864 -5.0864 4.4772 4.4772 4.8406 4.8406 4.8610 4.8904 5.9512 5.9898 5.9898 6.0326 6.5514 6.5514 6.7163 6.7784 6.8262 6.8262 7.5193 7.5310 7.5310 7.5499 7.6022 7.6022 8.8734 8.8734 8.9737 9.0001 9.3037 9.3037 13.9201 13.9201 14.3931 14.3931 14.4752 14.4849 k = 0.1277 0.0737 0.0521 ( 1790 PWs) bands (ev): -5.0703 -5.0703 4.4096 4.4096 4.8359 4.8359 4.8556 4.8867 5.9550 5.9961 5.9961 6.0426 6.5225 6.5225 6.7097 6.7774 6.8188 6.8188 7.5175 7.5298 7.5298 7.5506 7.6174 7.6174 8.8773 8.8773 8.9722 9.0006 9.3575 9.3575 13.8506 13.8506 14.3717 14.3717 14.4566 14.4667 k = 0.1383 0.0798 0.0565 ( 1784 PWs) bands (ev): -5.0531 -5.0531 4.3386 4.3386 4.8311 4.8311 4.8500 4.8827 5.9592 6.0026 6.0026 6.0530 6.4941 6.4941 6.7032 6.7763 6.8116 6.8116 7.5157 7.5286 7.5286 7.5512 7.6312 7.6312 8.8811 8.8811 8.9708 9.0011 9.4127 9.4127 13.7837 13.7837 14.3464 14.3464 14.4339 14.4440 k = 0.1489 0.0860 0.0608 ( 1781 PWs) bands (ev): -5.0347 -5.0347 4.2646 4.2646 4.8260 4.8260 4.8443 4.8784 5.9638 6.0091 6.0091 6.0634 6.4666 6.4666 6.6968 6.7751 6.8046 6.8046 7.5139 7.5271 7.5271 7.5517 7.6436 7.6436 8.8848 8.8848 8.9693 9.0015 9.4685 9.4685 13.7202 13.7202 14.3169 14.3169 14.4067 14.4168 k = 0.1596 0.0921 0.0651 ( 1781 PWs) bands (ev): -5.0153 -5.0153 4.1881 4.1881 4.8209 4.8209 4.8385 4.8737 5.9687 6.0156 6.0156 6.0737 6.4396 6.4396 6.6905 6.7740 6.7979 6.7979 7.5121 7.5254 7.5254 7.5520 7.6545 7.6545 8.8883 8.8883 8.9680 9.0018 9.5242 9.5242 13.6609 13.6609 14.2832 14.2832 14.3749 14.3848 k = 0.1702 0.0983 0.0695 ( 1781 PWs) bands (ev): -4.9948 -4.9948 4.1094 4.1094 4.8156 4.8156 4.8326 4.8688 5.9739 6.0219 6.0219 6.0840 6.4136 6.4136 6.6845 6.7729 6.7915 6.7915 7.5103 7.5236 7.5236 7.5523 7.6640 7.6640 8.8916 8.8916 8.9667 9.0021 9.5789 9.5789 13.6065 13.6065 14.2454 14.2454 14.3387 14.3482 k = 0.1809 0.1044 0.0738 ( 1787 PWs) bands (ev): -4.9733 -4.9733 4.0290 4.0290 4.8101 4.8101 4.8265 4.8635 5.9793 6.0278 6.0278 6.0940 6.3886 6.3886 6.6787 6.7718 6.7854 6.7854 7.5085 7.5215 7.5215 7.5524 7.6721 7.6721 8.8949 8.8949 8.9654 9.0023 9.6320 9.6320 13.5575 13.5575 14.2036 14.2036 14.2982 14.3072 k = 0.1915 0.1106 0.0782 ( 1781 PWs) bands (ev): -4.9510 -4.9510 3.9473 3.9473 4.8046 4.8046 4.8206 4.8581 5.9849 6.0334 6.0334 6.1038 6.3648 6.3648 6.6735 6.7711 6.7801 6.7801 7.5069 7.5194 7.5194 7.5526 7.6788 7.6788 8.8980 8.8980 8.9642 9.0024 9.6829 9.6829 13.5143 13.5143 14.1582 14.1582 14.2537 14.2620 k = 0.2021 0.1167 0.0825 ( 1781 PWs) bands (ev): -4.9278 -4.9278 3.8647 3.8647 4.7990 4.7990 4.8146 4.8525 5.9905 6.0384 6.0384 6.1131 6.3421 6.3421 6.6688 6.7704 6.7754 6.7754 7.5052 7.5169 7.5169 7.5526 7.6842 7.6842 8.9010 8.9010 8.9631 9.0025 9.7311 9.7311 13.4773 13.4773 14.1097 14.1097 14.2056 14.2132 k = 0.2128 0.1228 0.0869 ( 1781 PWs) bands (ev): -4.9039 -4.9039 3.7816 3.7816 4.7934 4.7934 4.8086 4.8467 5.9963 6.0426 6.0426 6.1220 6.3208 6.3208 6.6648 6.7701 6.7714 6.7714 7.5035 7.5142 7.5142 7.5524 7.6883 7.6883 8.9040 8.9040 8.9621 9.0025 9.7759 9.7759 13.4468 13.4468 14.0584 14.0584 14.1544 14.1612 k = 0.2234 0.1290 0.0912 ( 1787 PWs) bands (ev): -4.8793 -4.8793 3.6982 3.6982 4.7877 4.7877 4.8026 4.8408 6.0018 6.0458 6.0458 6.1300 6.3008 6.3008 6.6615 6.7682 6.7682 6.7700 7.5019 7.5113 7.5113 7.5521 7.6912 7.6912 8.9067 8.9067 8.9612 9.0025 9.8170 9.8170 13.4227 13.4227 14.0049 14.0049 14.1007 14.1067 k = 0.2340 0.1351 0.0955 ( 1787 PWs) bands (ev): -4.8542 -4.8542 3.6149 3.6149 4.7820 4.7820 4.7968 4.8348 6.0075 6.0482 6.0482 6.1376 6.2824 6.2824 6.6591 6.7659 6.7659 6.7702 7.5003 7.5081 7.5081 7.5518 7.6930 7.6930 8.9094 8.9094 8.9604 9.0024 9.8542 9.8542 13.4051 13.4051 13.9497 13.9497 14.0450 14.0501 k = 0.2447 0.1413 0.0999 ( 1787 PWs) bands (ev): -4.8286 -4.8286 3.5321 3.5321 4.7764 4.7764 4.7910 4.8288 6.0130 6.0494 6.0494 6.1443 6.2655 6.2655 6.6576 6.7646 6.7646 6.7708 7.4988 7.5047 7.5047 7.5513 7.6937 7.6937 8.9120 8.9120 8.9597 9.0022 9.8871 9.8871 13.3940 13.3940 13.8933 13.8933 13.9878 13.9920 k = 0.2553 0.1474 0.1042 ( 1787 PWs) bands (ev): -4.8026 -4.8026 3.4499 3.4499 4.7708 4.7708 4.7854 4.8227 6.0185 6.0494 6.0494 6.1501 6.2502 6.2502 6.6571 6.7644 6.7644 6.7717 7.4974 7.5010 7.5010 7.5507 7.6934 7.6934 8.9144 8.9144 8.9591 9.0019 9.9158 9.9158 13.3888 13.3888 13.8362 13.8362 13.9297 13.9331 k = 0.2660 0.1536 0.1086 ( 1793 PWs) bands (ev): -4.7764 -4.7764 3.3688 3.3688 4.7653 4.7653 4.7799 4.8166 6.0237 6.0481 6.0481 6.1550 6.2364 6.2364 6.6576 6.7652 6.7652 6.7729 7.4960 7.4969 7.4969 7.5499 7.6920 7.6920 8.9167 8.9167 8.9586 9.0016 9.9401 9.9401 13.3894 13.3894 13.7789 13.7789 13.8711 13.8737 k = 0.2766 0.1597 0.1129 ( 1778 PWs) bands (ev): -4.7500 -4.7500 3.2890 3.2890 4.7599 4.7599 4.7746 4.8105 6.0289 6.0456 6.0456 6.1591 6.2245 6.2245 6.6593 6.7672 6.7672 6.7747 7.4928 7.4928 7.4948 7.5491 7.6902 7.6902 8.9188 8.9188 8.9582 9.0013 9.9604 9.9604 13.3950 13.3950 13.7220 13.7220 13.8125 13.8143 k = 0.2872 0.1658 0.1173 ( 1775 PWs) bands (ev): -4.7236 -4.7236 3.2107 3.2107 4.7546 4.7546 4.7694 4.8045 6.0338 6.0419 6.0419 6.1620 6.2142 6.2142 6.6620 6.7701 6.7701 6.7766 7.4882 7.4882 7.4937 7.5481 7.6873 7.6873 8.9208 8.9208 8.9580 9.0008 9.9766 9.9766 13.4050 13.4050 13.6660 13.6660 13.7543 13.7555 k = 0.2979 0.1720 0.1216 ( 1781 PWs) bands (ev): -4.6973 -4.6973 3.1343 3.1343 4.7493 4.7493 4.7644 4.7985 6.0371 6.0371 6.0384 6.1639 6.2050 6.2050 6.6655 6.7740 6.7740 6.7788 7.4833 7.4833 7.4926 7.5469 7.6837 7.6837 8.9227 8.9227 8.9578 9.0003 9.9891 9.9891 13.4183 13.4183 13.6115 13.6115 13.6969 13.6975 k = 0.3085 0.1781 0.1259 ( 1781 PWs) bands (ev): -4.6712 -4.6712 3.0599 3.0599 4.7443 4.7443 4.7597 4.7926 6.0314 6.0314 6.0428 6.1650 6.1971 6.1971 6.6702 6.7789 6.7789 6.7813 7.4781 7.4781 7.4916 7.5456 7.6796 7.6796 8.9244 8.9244 8.9579 8.9997 9.9983 9.9983 13.4330 13.4330 13.5603 13.5603 13.6407 13.6407 k = 0.3191 0.1843 0.1303 ( 1781 PWs) bands (ev): -4.6454 -4.6454 2.9879 2.9879 4.7395 4.7395 4.7552 4.7869 6.0249 6.0249 6.0471 6.1651 6.1900 6.1900 6.6757 6.7840 6.7847 6.7847 7.4726 7.4726 7.4908 7.5441 7.6751 7.6751 8.9260 8.9260 8.9580 8.9991 10.0045 10.0045 13.4428 13.4428 13.5181 13.5181 13.5855 13.5860 k = 0.3298 0.1904 0.1346 ( 1790 PWs) bands (ev): -4.6202 -4.6202 2.9185 2.9185 4.7347 4.7347 4.7508 4.7812 6.0182 6.0182 6.0509 6.1643 6.1840 6.1840 6.6820 6.7869 6.7913 6.7913 7.4667 7.4667 7.4900 7.5424 7.6701 7.6701 8.9275 8.9275 8.9582 8.9983 10.0080 10.0080 13.4268 13.4268 13.5055 13.5055 13.5321 13.5330 k = 0.3404 0.1965 0.1390 ( 1790 PWs) bands (ev): -4.5955 -4.5955 2.8519 2.8519 4.7302 4.7302 4.7468 4.7757 6.0113 6.0113 6.0547 6.1629 6.1786 6.1786 6.6889 6.7898 6.7986 6.7986 7.4607 7.4607 7.4894 7.5407 7.6648 7.6648 8.9288 8.9288 8.9586 8.9975 10.0094 10.0094 13.3871 13.3871 13.4808 13.4821 13.5199 13.5199 k = 0.3511 0.2027 0.1433 ( 1781 PWs) bands (ev): -4.5716 -4.5716 2.7883 2.7883 4.7260 4.7260 4.7432 4.7705 6.0045 6.0045 6.0584 6.1609 6.1738 6.1738 6.6966 6.7929 6.8066 6.8066 7.4545 7.4545 7.4891 7.5389 7.6594 7.6594 8.9300 8.9300 8.9592 8.9966 10.0088 10.0088 13.3431 13.3431 13.4318 13.4334 13.5414 13.5414 k = 0.3617 0.2088 0.1477 ( 1775 PWs) bands (ev): -4.5485 -4.5485 2.7280 2.7280 4.7220 4.7220 4.7397 4.7654 5.9979 5.9979 6.0619 6.1583 6.1695 6.1695 6.7046 6.7959 6.8149 6.8149 7.4482 7.4482 7.4891 7.5371 7.6538 7.6538 8.9311 8.9311 8.9598 8.9956 10.0069 10.0069 13.2999 13.2999 13.3854 13.3872 13.5648 13.5648 k = 0.3723 0.2150 0.1520 ( 1775 PWs) bands (ev): -4.5265 -4.5265 2.6712 2.6712 4.7182 4.7182 4.7366 4.7606 5.9915 5.9915 6.0652 6.1551 6.1655 6.1655 6.7129 6.7987 6.8234 6.8234 7.4417 7.4417 7.4891 7.5349 7.6483 7.6483 8.9321 8.9321 8.9606 8.9946 10.0038 10.0038 13.2587 13.2587 13.3417 13.3437 13.5884 13.5884 k = 0.3830 0.2211 0.1564 ( 1769 PWs) bands (ev): -4.5057 -4.5057 2.6181 2.6181 4.7147 4.7147 4.7338 4.7561 5.9855 5.9855 6.0685 6.1516 6.1618 6.1618 6.7214 6.8014 6.8322 6.8322 7.4351 7.4351 7.4892 7.5327 7.6429 7.6429 8.9330 8.9330 8.9616 8.9935 9.9998 9.9998 13.2199 13.2199 13.3010 13.3031 13.6114 13.6114 k = 0.3936 0.2273 0.1607 ( 1769 PWs) bands (ev): -4.4861 -4.4861 2.5688 2.5688 4.7115 4.7115 4.7312 4.7517 5.9799 5.9799 6.0716 6.1477 6.1583 6.1583 6.7300 6.8037 6.8409 6.8409 7.4285 7.4285 7.4896 7.5303 7.6377 7.6377 8.9337 8.9337 8.9626 8.9923 9.9954 9.9954 13.1840 13.1840 13.2633 13.2654 13.6333 13.6333 k = 0.4043 0.2334 0.1650 ( 1772 PWs) bands (ev): -4.4679 -4.4679 2.5237 2.5237 4.7085 4.7085 4.7290 4.7476 5.9747 5.9747 6.0747 6.1436 6.1551 6.1551 6.7385 6.8057 6.8494 6.8494 7.4220 7.4220 7.4902 7.5278 7.6327 7.6327 8.9344 8.9344 8.9637 8.9910 9.9907 9.9907 13.1510 13.1510 13.2288 13.2309 13.6538 13.6538 k = 0.4149 0.2395 0.1694 ( 1772 PWs) bands (ev): -4.4513 -4.4513 2.4828 2.4828 4.7058 4.7058 4.7271 4.7438 5.9701 5.9701 6.0778 6.1393 6.1522 6.1522 6.7469 6.8073 6.8576 6.8576 7.4158 7.4158 7.4909 7.5253 7.6281 7.6281 8.9349 8.9349 8.9649 8.9897 9.9859 9.9859 13.1211 13.1211 13.1977 13.1997 13.6726 13.6726 k = 0.4255 0.2457 0.1737 ( 1769 PWs) bands (ev): -4.4364 -4.4364 2.4463 2.4463 4.7034 4.7034 4.7256 4.7403 5.9661 5.9661 6.0809 6.1350 6.1497 6.1497 6.7551 6.8085 6.8653 6.8653 7.4099 7.4099 7.4920 7.5227 7.6239 7.6239 8.9354 8.9354 8.9662 8.9882 9.9813 9.9813 13.0945 13.0945 13.1699 13.1718 13.6894 13.6894 k = 0.4362 0.2518 0.1781 ( 1769 PWs) bands (ev): -4.4232 -4.4232 2.4143 2.4143 4.7013 4.7013 4.7244 4.7370 5.9625 5.9625 6.0841 6.1306 6.1474 6.1474 6.7629 6.8090 6.8723 6.8723 7.4044 7.4044 7.4932 7.5200 7.6202 7.6202 8.9358 8.9358 8.9676 8.9868 9.9770 9.9770 13.0712 13.0712 13.1458 13.1475 13.7042 13.7042 k = 0.4468 0.2580 0.1824 ( 1781 PWs) bands (ev): -4.4118 -4.4118 2.3871 2.3871 4.6995 4.6995 4.7235 4.7341 5.9594 5.9594 6.0872 6.1259 6.1453 6.1453 6.7701 6.8088 6.8785 6.8785 7.3995 7.3995 7.4945 7.5172 7.6169 7.6169 8.9361 8.9361 8.9691 8.9852 9.9732 9.9732 13.0514 13.0514 13.1252 13.1267 13.7169 13.7169 k = 0.4574 0.2641 0.1868 ( 1781 PWs) bands (ev): -4.4024 -4.4024 2.3646 2.3646 4.6980 4.6980 4.7230 4.7315 5.9570 5.9570 6.0905 6.1216 6.1437 6.1437 6.7769 6.8081 6.8838 6.8838 7.3953 7.3953 7.4961 7.5146 7.6142 7.6142 8.9364 8.9364 8.9706 8.9836 9.9699 9.9699 13.0351 13.0351 13.1083 13.1096 13.7273 13.7273 k = 0.4681 0.2702 0.1911 ( 1775 PWs) bands (ev): -4.3950 -4.3950 2.3470 2.3470 4.6969 4.6969 4.7229 4.7293 5.9551 5.9551 6.0940 6.1173 6.1425 6.1425 6.7832 6.8067 6.8881 6.8881 7.3920 7.3920 7.4980 7.5120 7.6121 7.6121 8.9366 8.9366 8.9722 8.9821 9.9672 9.9672 13.0224 13.0224 13.0952 13.0961 13.7354 13.7354 k = 0.4787 0.2764 0.1954 ( 1775 PWs) bands (ev): -4.3897 -4.3897 2.3344 2.3344 4.6961 4.6961 4.7231 4.7273 5.9537 5.9537 6.0975 6.1131 6.1415 6.1415 6.7889 6.8046 6.8912 6.8912 7.3896 7.3896 7.5000 7.5094 7.6106 7.6106 8.9368 8.9368 8.9738 8.9804 9.9653 9.9653 13.0132 13.0132 13.0858 13.0865 13.7413 13.7413 k = 0.4894 0.2825 0.1998 ( 1772 PWs) bands (ev): -4.3865 -4.3865 2.3268 2.3268 4.6956 4.6956 4.7236 4.7257 5.9530 5.9530 6.1012 6.1090 6.1410 6.1410 6.7939 6.8018 6.8932 6.8932 7.3881 7.3881 7.5022 7.5069 7.6097 7.6097 8.9368 8.9368 8.9754 8.9788 9.9641 9.9641 13.0078 13.0078 13.0802 13.0806 13.7448 13.7448 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -4.3855 -4.3855 2.3243 2.3243 4.6954 4.6954 4.7245 4.7245 5.9528 5.9528 6.1050 6.1050 6.1409 6.1409 6.7982 6.7982 6.8938 6.8938 7.3876 7.3876 7.5045 7.5045 7.6094 7.6094 8.9369 8.9369 8.9771 8.9771 9.9637 9.9637 13.0059 13.0059 13.0785 13.0785 13.7459 13.7459 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -4.3855 -4.3855 2.3243 2.3243 4.6954 4.6954 4.7245 4.7245 5.9528 5.9528 6.1050 6.1050 6.1409 6.1409 6.7982 6.7982 6.8938 6.8938 7.3876 7.3876 7.5045 7.5045 7.6094 7.6094 8.9369 8.9369 8.9771 8.9771 9.9637 9.9637 13.0059 13.0059 13.0785 13.0785 13.7459 13.7459 k = 0.5038 0.2777 0.2103 ( 1772 PWs) bands (ev): -4.3852 -4.3850 2.3248 2.3263 4.6938 4.6958 4.7240 4.7240 5.9515 5.9538 6.1051 6.1051 6.1396 6.1420 6.7976 6.7976 6.8915 6.8945 7.3821 7.3925 7.5041 7.5042 7.6057 7.6135 8.9288 8.9309 8.9698 8.9701 9.9746 9.9807 12.9921 13.0013 13.0709 13.0725 13.7641 13.7724 k = 0.5076 0.2668 0.2165 ( 1774 PWs) bands (ev): -4.3842 -4.3839 2.3278 2.3307 4.6906 4.6947 4.7228 4.7229 5.9498 5.9545 6.1053 6.1054 6.1384 6.1431 6.7957 6.7957 6.8876 6.8936 7.3761 7.3969 7.5030 7.5034 7.6025 7.6179 8.9033 8.9055 8.9539 8.9560 10.0116 10.0234 12.9483 12.9663 13.0675 13.0723 13.8212 13.8356 k = 0.5114 0.2559 0.2227 ( 1775 PWs) bands (ev): -4.3826 -4.3821 2.3332 2.3375 4.6853 4.6914 4.7216 4.7217 5.9478 5.9549 6.1057 6.1060 6.1372 6.1441 6.7926 6.7926 6.8821 6.8911 7.3695 7.4007 7.5009 7.5023 7.6001 7.6223 8.8580 8.8582 8.9367 8.9417 10.0702 10.0868 12.8776 12.8995 13.0822 13.0878 13.9043 13.9224 k = 0.5152 0.2449 0.2289 ( 1767 PWs) bands (ev): -4.3803 -4.3796 2.3410 2.3468 4.6773 4.6850 4.7210 4.7216 5.9455 5.9550 6.1060 6.1069 6.1361 6.1452 6.7882 6.7885 6.8751 6.8873 7.3625 7.4040 7.4981 7.5010 7.5984 7.6267 8.7962 8.7986 8.9179 8.9257 10.1447 10.1653 12.7943 12.8179 13.1091 13.1148 14.0021 14.0225 k = 0.5189 0.2340 0.2351 ( 1763 PWs) bands (ev): -4.3773 -4.3764 2.3512 2.3586 4.6662 4.6752 4.7213 4.7227 5.9427 5.9548 6.1062 6.1079 6.1353 6.1463 6.7825 6.7830 6.8665 6.8818 7.3551 7.4068 7.4944 7.4997 7.5975 7.6309 8.7256 8.7309 8.8961 8.9065 10.2301 10.2541 12.7068 12.7312 13.1451 13.1509 14.1074 14.1293 k = 0.5227 0.2231 0.2412 ( 1761 PWs) bands (ev): -4.3736 -4.3726 2.3638 2.3727 4.6519 4.6620 4.7225 4.7249 5.9395 5.9543 6.1060 6.1091 6.1349 6.1475 6.7753 6.7763 6.8563 6.8749 7.3472 7.4089 7.4901 7.4984 7.5972 7.6349 8.6503 8.6589 8.8710 8.8839 10.3226 10.3492 12.6200 12.6446 13.1892 13.1953 14.2158 14.2386 k = 0.5265 0.2121 0.2474 ( 1762 PWs) bands (ev): -4.3694 -4.3682 2.3788 2.3893 4.6345 4.6459 4.7246 4.7279 5.9358 5.9533 6.1052 6.1103 6.1350 6.1488 6.7666 6.7683 6.8448 6.8665 7.3391 7.4105 7.4855 7.4970 7.5974 7.6385 8.5729 8.5851 8.8427 8.8579 10.4186 10.4474 12.5373 12.5616 13.2408 13.2472 14.3241 14.3475 k = 0.5303 0.2012 0.2536 ( 1764 PWs) bands (ev): -4.3645 -4.3632 2.3962 2.4082 4.6143 4.6269 4.7274 4.7317 5.9314 5.9519 6.1038 6.1116 6.1359 6.1503 6.7565 6.7592 6.8320 6.8568 7.3306 7.4113 7.4807 7.4958 7.5981 7.6417 8.4953 8.5112 8.8113 8.8288 10.5153 10.5456 12.4614 12.4847 13.2995 13.3061 14.4300 14.4538 k = 0.5341 0.1903 0.2598 ( 1766 PWs) bands (ev): -4.3591 -4.3576 2.4158 2.4295 4.5911 4.6051 4.7308 4.7361 5.9264 5.9500 6.1019 6.1130 6.1374 6.1522 6.7447 6.7490 6.8183 6.8459 7.3221 7.4112 7.4763 7.4946 7.5990 7.6445 8.4187 8.4385 8.7772 8.7968 10.6099 10.6410 12.3948 12.4164 13.3647 13.3715 14.5317 14.5555 k = 0.5379 0.1793 0.2660 ( 1766 PWs) bands (ev): -4.3531 -4.3515 2.4376 2.4532 4.5653 4.5808 4.7348 4.7410 5.9208 5.9475 6.0995 6.1143 6.1396 6.1546 6.7312 6.7377 6.8039 6.8339 7.3135 7.4103 7.4724 7.4934 7.6002 7.6469 8.3442 8.3677 8.7405 8.7623 10.6993 10.7301 12.3406 12.3593 13.4360 13.4430 14.6276 14.6512 k = 0.5417 0.1684 0.2722 ( 1764 PWs) bands (ev): -4.3466 -4.3449 2.4617 2.4791 4.5368 4.5538 4.7395 4.7466 5.9144 5.9442 6.0969 6.1156 6.1425 6.1575 6.7159 6.7254 6.7889 6.8209 7.3049 7.4083 7.4693 7.4923 7.6014 7.6489 8.2723 8.2996 8.7017 8.7256 10.7802 10.8095 12.3018 12.3164 13.5129 13.5200 14.7164 14.7395 k = 0.5455 0.1575 0.2784 ( 1769 PWs) bands (ev): -4.3397 -4.3378 2.4879 2.5072 4.5058 4.5245 4.7445 4.7525 5.9071 5.9401 6.0939 6.1166 6.1458 6.1609 6.6987 6.7120 6.7736 6.8070 7.2964 7.4053 7.4671 7.4911 7.6027 7.6504 8.2036 8.2344 8.6610 8.6870 10.8491 10.8754 12.2817 12.2905 13.5950 13.6021 14.7973 14.8193 k = 0.5492 0.1465 0.2845 ( 1763 PWs) bands (ev): -4.3323 -4.3303 2.5162 2.5376 4.4723 4.4929 4.7501 4.7589 5.8991 5.9350 6.0911 6.1177 6.1497 6.1651 6.6799 6.6977 6.7584 6.7925 7.2881 7.4015 7.4659 7.4901 7.6040 7.6515 8.1386 8.1725 8.6188 8.6469 10.9027 10.9247 12.2833 12.2846 13.6818 13.6889 14.8695 14.8898 k = 0.5530 0.1356 0.2907 ( 1769 PWs) bands (ev): -4.3246 -4.3224 2.5465 2.5701 4.4365 4.4591 4.7560 4.7656 5.8901 5.9287 6.0884 6.1187 6.1539 6.1698 6.6594 6.6824 6.7429 6.7772 7.2799 7.3971 7.4655 7.4888 7.6052 7.6521 8.0774 8.1140 8.5751 8.6054 10.9388 10.9551 12.3002 12.3080 13.7728 13.7799 14.9327 14.9508 k = 0.5568 0.1247 0.2969 ( 1769 PWs) bands (ev): -4.3165 -4.3142 2.5787 2.6046 4.3986 4.4233 4.7624 4.7728 5.8802 5.9213 6.0860 6.1196 6.1585 6.1750 6.6376 6.6664 6.7276 6.7616 7.2721 7.3922 7.4658 7.4874 7.6064 7.6524 8.0205 8.0591 8.5305 8.5629 10.9568 10.9669 12.3375 12.3552 13.8675 13.8745 14.9870 15.0021 k = 0.5606 0.1137 0.3031 ( 1770 PWs) bands (ev): -4.3082 -4.3058 2.6127 2.6411 4.3587 4.3858 4.7692 4.7803 5.8693 5.9125 6.0839 6.1205 6.1633 6.1808 6.6149 6.6498 6.7123 6.7458 7.2646 7.3872 7.4666 7.4859 7.6076 7.6522 7.9678 8.0077 8.4852 8.5196 10.9577 10.9616 12.3945 12.4225 13.9655 13.9722 15.0330 15.0444 k = 0.5644 0.1028 0.3093 ( 1771 PWs) bands (ev): -4.2997 -4.2972 2.6484 2.6794 4.3171 4.3468 4.7763 4.7882 5.8575 5.9024 6.0823 6.1214 6.1684 6.1871 6.5915 6.6325 6.6970 6.7298 7.2575 7.3822 7.4678 7.4841 7.6087 7.6516 7.9196 7.9599 8.4392 8.4759 10.9425 10.9442 12.4678 12.5061 14.0663 14.0727 15.0716 15.0783 k = 0.5682 0.0919 0.3155 ( 1767 PWs) bands (ev): -4.2910 -4.2884 2.6855 2.7195 4.2740 4.3065 4.7838 4.7964 5.8448 5.8910 6.0813 6.1225 6.1736 6.1938 6.5678 6.6148 6.6817 6.7139 7.2508 7.3774 7.4694 7.4821 7.6098 7.6505 7.8758 7.9156 8.3930 8.4319 10.9128 10.9192 12.5535 12.6017 14.1695 14.1754 15.1041 15.1052 k = 0.5720 0.0809 0.3217 ( 1771 PWs) bands (ev): -4.2823 -4.2796 2.7240 2.7611 4.2297 4.2653 4.7916 4.8048 5.8312 5.8782 6.0809 6.1237 6.1790 6.2008 6.5440 6.5966 6.6665 6.6982 7.2446 7.3727 7.4712 7.4797 7.6107 7.6488 7.8366 7.8746 8.3467 8.3879 10.8753 10.8857 12.6474 12.7053 14.2744 14.2798 15.1268 15.1321 k = 0.5758 0.0700 0.3278 ( 1767 PWs) bands (ev): -4.2735 -4.2707 2.7636 2.8042 4.1846 4.2236 4.7997 4.8136 5.8170 5.8645 6.0810 6.1249 6.1844 6.2080 6.5204 6.5784 6.6514 6.6829 7.2390 7.3686 7.4733 7.4769 7.6117 7.6466 7.8019 7.8368 8.3005 8.3440 10.8326 10.8461 12.7459 12.8133 14.3807 14.3852 15.1448 15.1574 k = 0.5795 0.0590 0.3340 ( 1767 PWs) bands (ev): -4.2648 -4.2619 2.8039 2.8483 4.1390 4.1818 4.8080 4.8224 5.8021 5.8497 6.0816 6.1263 6.1898 6.2155 6.4972 6.5599 6.6364 6.6679 7.2340 7.3648 7.4736 7.4755 7.6125 7.6437 7.7719 7.8022 8.2545 8.3005 10.7863 10.8024 12.8456 12.9224 14.4878 14.4913 15.1616 15.1821 k = 0.5833 0.0481 0.3402 ( 1762 PWs) bands (ev): -4.2562 -4.2533 2.8447 2.8934 4.0935 4.1404 4.8166 4.8316 5.7868 5.8342 6.0828 6.1278 6.1951 6.2230 6.4748 6.5415 6.6217 6.6536 7.2297 7.3617 7.4698 7.4780 7.6132 7.6398 7.7464 7.7705 8.2090 8.2575 10.7379 10.7560 12.9433 13.0296 14.5951 14.5972 15.1796 15.2085 k = 0.5871 0.0372 0.3464 ( 1760 PWs) bands (ev): -4.2479 -4.2449 2.8855 2.9388 4.0486 4.1000 4.8254 4.8408 5.7711 5.8181 6.0844 6.1293 6.2003 6.2305 6.4530 6.5230 6.6074 6.6399 7.2261 7.3590 7.4654 7.4805 7.6136 7.6349 7.7257 7.7417 8.1641 8.2153 10.6881 10.7079 13.0365 13.1319 14.7022 14.7025 15.2013 15.2389 k = 0.5909 0.0262 0.3526 ( 1760 PWs) bands (ev): -4.2398 -4.2367 2.9259 2.9843 4.0050 4.0614 4.8343 4.8501 5.7554 5.8018 6.0864 6.1308 6.2052 6.2377 6.4322 6.5047 6.5934 6.6269 7.2233 7.3570 7.4604 7.4833 7.6135 7.6287 7.7094 7.7158 8.1200 8.1740 10.6378 10.6589 13.1224 13.2267 14.8065 14.8085 15.2295 15.2755 k = 0.5947 0.0153 0.3588 ( 1760 PWs) bands (ev): -4.2321 -4.2290 2.9650 3.0290 3.9636 4.0254 4.8433 4.8596 5.7398 5.7854 6.0888 6.1322 6.2098 6.2447 6.4123 6.4864 6.5801 6.6149 7.2213 7.3556 7.4549 7.4861 7.6125 7.6216 7.6930 7.6970 8.0769 8.1339 10.5874 10.6095 13.1991 13.3114 14.9084 14.9134 15.2666 15.3203 k = 0.5985 0.0044 0.3649 ( 1761 PWs) bands (ev): -4.2248 -4.2217 3.0023 3.0721 3.9254 3.9929 4.8524 4.8691 5.7245 5.7693 6.0914 6.1334 6.2139 6.2510 6.3938 6.4684 6.5676 6.6038 7.2201 7.3548 7.4488 7.4889 7.6099 7.6138 7.6738 7.6881 8.0351 8.0951 10.5372 10.5602 13.2647 13.3838 15.0076 15.0161 15.3147 15.3750 k = 0.6023-0.0066 0.3711 ( 1761 PWs) bands (ev): -4.2180 -4.2149 3.0366 3.1124 3.8918 3.9651 4.8617 4.8785 5.7097 5.7537 6.0942 6.1343 6.2176 6.2566 6.3765 6.4505 6.5561 6.5939 7.2197 7.3546 7.4423 7.4919 7.6047 7.6060 7.6591 7.6816 7.9948 8.0579 10.4875 10.5112 13.3181 13.4425 15.1037 15.1161 15.3750 15.4406 k = 0.6061-0.0175 0.3773 ( 1761 PWs) bands (ev): -4.2118 -4.2087 3.0669 3.1485 3.8645 3.9432 4.8709 4.8880 5.6958 5.7388 6.0971 6.1347 6.2207 6.2612 6.3608 6.4329 6.5458 6.5852 7.2203 7.3551 7.4355 7.4949 7.5959 7.5984 7.6495 7.6769 7.9562 8.0226 10.4384 10.4627 13.3590 13.4868 15.1965 15.2125 15.4472 15.5174 k = 0.6098-0.0284 0.3835 ( 1765 PWs) bands (ev): -4.2063 -4.2032 3.0922 3.1786 3.8452 3.9284 4.8801 4.8974 5.6827 5.7249 6.1001 6.1344 6.2231 6.2644 6.3469 6.4155 6.5368 6.5777 7.2217 7.3561 7.4284 7.4977 7.5841 7.5912 7.6443 7.6734 7.9197 7.9892 10.3902 10.4149 13.3874 13.5168 15.2859 15.3047 15.5299 15.6046 k = 0.6136-0.0394 0.3897 ( 1765 PWs) bands (ev): -4.2015 -4.1984 3.1114 3.2008 3.8360 3.9218 4.8894 4.9066 5.6709 5.7122 6.1031 6.1332 6.2249 6.2661 6.3350 6.3985 6.5294 6.5714 7.2240 7.3578 7.4211 7.5004 7.5709 7.5845 7.6416 7.6708 7.8858 7.9583 10.3429 10.3680 13.4043 13.5335 15.3718 15.3921 15.6203 15.7002 k = 0.6174-0.0503 0.3959 ( 1767 PWs) bands (ev): -4.1976 -4.1945 3.1239 3.2140 3.8383 3.9243 4.8985 4.9157 5.6604 5.7009 6.1059 6.1309 6.2260 6.2662 6.3251 6.3820 6.5237 6.5664 7.2271 7.3599 7.4138 7.5025 7.5575 7.5783 7.6402 7.6687 7.8550 7.9300 10.2966 10.3219 13.4108 13.5383 15.4535 15.4743 15.7140 15.8006 k = 0.6212-0.0612 0.4021 ( 1764 PWs) bands (ev): -4.1946 -4.1915 3.1295 3.2176 3.8525 3.9361 4.9076 4.9247 5.6514 5.6912 6.1085 6.1273 6.2265 6.2649 6.3172 6.3660 6.5200 6.5626 7.2309 7.3625 7.4065 7.5035 7.5450 7.5724 7.6391 7.6672 7.8278 7.9046 10.2514 10.2769 13.4084 13.5331 15.5301 15.5511 15.8041 15.8986 k = 0.6250-0.0722 0.4082 ( 1752 PWs) bands (ev): -4.1925 -4.1894 3.1286 3.2125 3.8780 3.9567 4.9165 4.9334 5.6442 5.6834 6.1109 6.1222 6.2266 6.2629 6.3109 6.3507 6.5180 6.5599 7.2355 7.3655 7.3992 7.5017 7.5352 7.5669 7.6380 7.6661 7.8049 7.8824 10.2073 10.2330 13.3985 13.5197 15.6005 15.6221 15.8782 15.9790 k = 0.6250-0.0722 0.4082 ( 1752 PWs) bands (ev): -4.1925 -4.1894 3.1286 3.2125 3.8780 3.9567 4.9165 4.9334 5.6442 5.6834 6.1109 6.1222 6.2266 6.2629 6.3109 6.3507 6.5180 6.5599 7.2355 7.3655 7.3992 7.5017 7.5352 7.5669 7.6380 7.6661 7.8049 7.8824 10.2073 10.2330 13.3985 13.5197 15.6005 15.6221 15.8782 15.9790 k = 0.6188-0.0686 0.4185 ( 1758 PWs) bands (ev): -4.1923 -4.1893 3.1294 3.2134 3.8786 3.9573 4.9138 4.9310 5.6437 5.6835 6.1105 6.1221 6.2243 6.2646 6.3081 6.3519 6.5197 6.5610 7.2353 7.3651 7.3991 7.5016 7.5342 7.5668 7.6378 7.6659 7.8030 7.8801 10.2153 10.2411 13.3989 13.5201 15.5342 15.5755 15.9185 16.0241 k = 0.6125-0.0650 0.4287 ( 1762 PWs) bands (ev): -4.1920 -4.1889 3.1320 3.2160 3.8803 3.9592 4.9057 4.9237 5.6422 5.6839 6.1095 6.1217 6.2186 6.2684 6.3010 6.3547 6.5249 6.5643 7.2347 7.3641 7.3990 7.5013 7.5315 7.5668 7.6371 7.6653 7.7976 7.8736 10.2392 10.2651 13.4002 13.5213 15.4100 15.4594 15.9888 16.0975 k = 0.6062-0.0613 0.4389 ( 1762 PWs) bands (ev): -4.1914 -4.1883 3.1361 3.2204 3.8833 3.9622 4.8926 4.9115 5.6399 5.6845 6.1078 6.1211 6.2114 6.2727 6.2921 6.3573 6.5330 6.5698 7.2339 7.3625 7.3987 7.5006 7.5273 7.5666 7.6362 7.6644 7.7894 7.8633 10.2784 10.3043 13.4022 13.5232 15.2699 15.3199 16.0394 16.1397 k = 0.6000-0.0577 0.4491 ( 1759 PWs) bands (ev): -4.1906 -4.1875 3.1419 3.2266 3.8873 3.9664 4.8745 4.8944 5.6371 5.6851 6.1054 6.1202 6.2037 6.2739 6.2851 6.3589 6.5435 6.5772 7.2328 7.3605 7.3984 7.4993 7.5222 7.5661 7.6349 7.6631 7.7788 7.8500 10.3318 10.3579 13.4048 13.5256 15.1245 15.1733 16.0606 16.1472 k = 0.5938-0.0541 0.4593 ( 1765 PWs) bands (ev): -4.1896 -4.1865 3.1493 3.2344 3.8924 3.9717 4.8518 4.8725 5.6338 5.6855 6.1024 6.1189 6.1960 6.2669 6.2855 6.3593 6.5556 6.5863 7.2312 7.3578 7.3978 7.4961 7.5173 7.5653 7.6333 7.6613 7.7669 7.8343 10.3982 10.4244 13.4078 13.5281 14.9779 15.0249 16.0593 16.1352 k = 0.5875-0.0505 0.4695 ( 1763 PWs) bands (ev): -4.1884 -4.1852 3.1582 3.2438 3.8985 3.9781 4.8249 4.8461 5.6304 5.6859 6.0991 6.1175 6.1890 6.2574 6.2882 6.3586 6.5688 6.5971 7.2292 7.3549 7.3970 7.4904 7.5139 7.5641 7.6314 7.6591 7.7543 7.8172 10.4761 10.5025 13.4109 13.5302 14.8322 14.8775 16.0432 16.1124 k = 0.5813-0.0469 0.4797 ( 1767 PWs) bands (ev): -4.1870 -4.1838 3.1684 3.2548 3.9055 3.9855 4.7941 4.8153 5.6269 5.6860 6.0955 6.1156 6.1826 6.2480 6.2906 6.3570 6.5821 6.6092 7.2269 7.3517 7.3958 7.4822 7.5122 7.5623 7.6292 7.6563 7.7419 7.7996 10.5642 10.5907 13.4136 13.5312 14.6893 14.7330 16.0174 16.0828 k = 0.5750-0.0433 0.4899 ( 1767 PWs) bands (ev): -4.1855 -4.1823 3.1801 3.2673 3.9132 3.9938 4.7599 4.7807 5.6234 5.6859 6.0918 6.1136 6.1769 6.2397 6.2924 6.3547 6.5951 6.6225 7.2241 7.3484 7.3941 7.4727 7.5116 7.5601 7.6268 7.6530 7.7303 7.7823 10.6606 10.6873 13.4152 13.5301 14.5507 14.5935 15.9846 16.0485 k = 0.5687-0.0397 0.5001 ( 1773 PWs) bands (ev): -4.1839 -4.1806 3.1928 3.2812 3.9216 4.0029 4.7229 4.7429 5.6200 5.6856 6.0882 6.1112 6.1718 6.2323 6.2936 6.3519 6.6074 6.6366 7.2209 7.3450 7.3917 7.4631 7.5116 7.5573 7.6239 7.6492 7.7197 7.7658 10.7639 10.7907 13.4148 13.5251 14.4180 14.4612 15.9469 16.0106 k = 0.5625-0.0361 0.5103 ( 1769 PWs) bands (ev): -4.1821 -4.1789 3.2066 3.2962 3.9305 4.0126 4.6837 4.7027 5.6169 5.6851 6.0848 6.1086 6.1676 6.2263 6.2942 6.3489 6.6190 6.6510 7.2176 7.3420 7.3885 7.4542 7.5120 7.5542 7.6206 7.6451 7.7106 7.7508 10.8723 10.8993 13.4109 13.5141 14.2931 14.3392 15.9058 15.9703 k = 0.5563-0.0325 0.5205 ( 1765 PWs) bands (ev): -4.1804 -4.1770 3.2213 3.3123 3.9395 4.0227 4.6431 4.6610 5.6139 5.6844 6.0820 6.1060 6.1639 6.2214 6.2943 6.3458 6.6298 6.6651 7.2140 7.3392 7.3843 7.4468 7.5126 7.5508 7.6165 7.6412 7.7026 7.7376 10.9842 11.0113 13.4015 13.4941 14.1781 14.2317 15.8624 15.9287 k = 0.5500-0.0289 0.5307 ( 1761 PWs) bands (ev): -4.1786 -4.1752 3.2364 3.3292 3.9484 4.0330 4.6018 4.6186 5.6112 5.6835 6.0796 6.1032 6.1608 6.2176 6.2940 6.3427 6.6396 6.6786 7.2104 7.3368 7.3791 7.4410 7.5133 7.5470 7.6115 7.6380 7.6955 7.7264 11.0975 11.1248 13.3840 13.4622 14.0760 14.1429 15.8180 15.8865 k = 0.5437-0.0253 0.5409 ( 1761 PWs) bands (ev): -4.1768 -4.1734 3.2518 3.3465 3.9567 4.0430 4.5610 4.5768 5.6087 5.6826 6.0778 6.1004 6.1582 6.2148 6.2932 6.3397 6.6484 6.6911 7.2068 7.3350 7.3733 7.4369 7.5140 7.5430 7.6058 7.6354 7.6889 7.7175 11.2103 11.2377 13.3555 13.4166 13.9903 14.0756 15.7738 15.8450 k = 0.5375-0.0217 0.5511 ( 1765 PWs) bands (ev): -4.1752 -4.1717 3.2671 3.3640 3.9640 4.0524 4.5218 4.5369 5.6064 5.6814 6.0765 6.0976 6.1560 6.2127 6.2920 6.3370 6.6561 6.7023 7.2036 7.3337 7.3673 7.4341 7.5147 7.5390 7.5998 7.6337 7.6825 7.7106 11.3201 11.3475 13.3143 13.3589 13.9239 14.0295 15.7309 15.8052 k = 0.5312-0.0180 0.5613 ( 1765 PWs) bands (ev): -4.1736 -4.1701 3.2818 3.3812 3.9699 4.0607 4.4856 4.5004 5.6044 5.6804 6.0760 6.0949 6.1543 6.2114 6.2906 6.3346 6.6627 6.7119 7.2008 7.3330 7.3615 7.4324 7.5153 7.5351 7.5941 7.6326 7.6765 7.7058 11.4239 11.4513 13.2613 13.2945 13.8770 14.0015 15.6907 15.7681 k = 0.5250-0.0144 0.5715 ( 1765 PWs) bands (ev): -4.1722 -4.1687 3.2953 3.3973 3.9737 4.0672 4.4541 4.4685 5.6027 5.6794 6.0760 6.0924 6.1530 6.2108 6.2891 6.3327 6.6681 6.7199 7.1985 7.3329 7.3562 7.4315 7.5156 7.5315 7.5890 7.6319 7.6709 7.7024 11.5184 11.5456 13.2013 13.2300 13.8470 13.9867 15.6546 15.7350 k = 0.5188-0.0108 0.5818 ( 1761 PWs) bands (ev): -4.1710 -4.1675 3.3070 3.4117 3.9754 4.0715 4.4285 4.4426 5.6014 5.6786 6.0766 6.0900 6.1521 6.2105 6.2877 6.3313 6.6723 6.7262 7.1970 7.3334 7.3516 7.4309 7.5158 7.5285 7.5851 7.6314 7.6662 7.7002 11.5992 11.6262 13.1423 13.1715 13.8299 13.9806 15.6239 15.7072 k = 0.5125-0.0072 0.5920 ( 1765 PWs) bands (ev): -4.1701 -4.1666 3.3163 3.4233 3.9751 4.0737 4.4102 4.4237 5.6003 5.6778 6.0776 6.0877 6.1514 6.2105 6.2863 6.3302 6.6753 6.7306 7.1959 7.3343 7.3478 7.4306 7.5158 7.5262 7.5821 7.6312 7.6626 7.6988 11.6616 11.6883 13.0934 13.1245 13.8213 13.9794 15.6002 15.6858 k = 0.5062-0.0036 0.6022 ( 1768 PWs) bands (ev): -4.1695 -4.1660 3.3224 3.4311 3.9737 4.0740 4.3994 4.4126 5.5996 5.6773 6.0788 6.0858 6.1510 6.2105 6.2854 6.3296 6.6770 6.7332 7.1954 7.3354 7.3451 7.4304 7.5156 7.5249 7.5804 7.6309 7.6603 7.6980 11.7010 11.7276 13.0613 13.0940 13.8179 13.9802 15.5850 15.6721 k = 0.5000 0.0000 0.6124 ( 1768 PWs) bands (ev): -4.1693 -4.1658 3.3245 3.4340 3.9728 4.0738 4.3960 4.4090 5.5994 5.6771 6.0795 6.0849 6.1509 6.2106 6.2851 6.3294 6.6776 6.7340 7.1953 7.3360 7.3439 7.4304 7.5154 7.5245 7.5798 7.6308 7.6595 7.6978 11.7144 11.7409 13.0503 13.0836 13.8172 13.9809 15.5797 15.6674 k = 0.5000 0.0000 0.6124 ( 1768 PWs) bands (ev): -4.1693 -4.1658 3.3245 3.4340 3.9728 4.0738 4.3960 4.4090 5.5994 5.6771 6.0795 6.0849 6.1509 6.2106 6.2851 6.3294 6.6776 6.7340 7.1953 7.3360 7.3439 7.4304 7.5154 7.5245 7.5798 7.6308 7.6595 7.6978 11.7144 11.7409 13.0503 13.0836 13.8172 13.9809 15.5797 15.6674 k = 0.5000 0.0074 0.6019 ( 1768 PWs) bands (ev): -4.1697 -4.1662 3.3224 3.4318 3.9700 4.0711 4.4010 4.4144 5.6000 5.6777 6.0796 6.0853 6.1511 6.2110 6.2854 6.3299 6.6771 6.7334 7.1955 7.3371 7.3440 7.4309 7.5158 7.5255 7.5810 7.6309 7.6613 7.6980 11.7144 11.7409 13.0426 13.0746 13.8237 13.9862 15.5835 15.6715 k = 0.5000 0.0148 0.5914 ( 1766 PWs) bands (ev): -4.1708 -4.1673 3.3162 3.4253 3.9625 4.0636 4.4154 4.4295 5.6018 5.6793 6.0796 6.0867 6.1517 6.2123 6.2866 6.3315 6.6759 6.7314 7.1960 7.3401 7.3444 7.4324 7.5169 7.5283 7.5844 7.6312 7.6665 7.6988 11.7143 11.7409 13.0201 13.0486 13.8421 14.0017 15.5947 15.6836 k = 0.5000 0.0222 0.5810 ( 1762 PWs) bands (ev): -4.1727 -4.1692 3.3056 3.4140 3.9526 4.0535 4.4372 4.4521 5.6050 5.6821 6.0795 6.0891 6.1526 6.2143 6.2887 6.3342 6.6738 6.7284 7.1969 7.3421 7.3481 7.4348 7.5190 7.5323 7.5903 7.6322 7.6746 7.7005 11.7142 11.7409 12.9844 13.0079 13.8701 14.0257 15.6129 15.7033 k = 0.5000 0.0296 0.5705 ( 1764 PWs) bands (ev): -4.1753 -4.1718 3.2908 3.3976 3.9429 4.0431 4.4642 4.4797 5.6096 5.6860 6.0792 6.0922 6.1536 6.2167 6.2919 6.3379 6.6712 6.7244 7.1980 7.3422 7.3556 7.4378 7.5221 7.5372 7.5982 7.6347 7.6848 7.7040 11.7142 11.7410 12.9374 12.9557 13.9049 14.0564 15.6372 15.7298 k = 0.5000 0.0370 0.5600 ( 1766 PWs) bands (ev): -4.1786 -4.1751 3.2716 3.3759 3.9358 4.0343 4.4942 4.5103 5.6156 5.6912 6.0788 6.0960 6.1549 6.2194 6.2966 6.3427 6.6680 6.7196 7.1993 7.3421 7.3652 7.4411 7.5261 7.5429 7.6071 7.6397 7.6946 7.7120 11.7144 11.7413 12.8813 12.8946 13.9439 14.0918 15.6663 15.7617 k = 0.5000 0.0444 0.5496 ( 1770 PWs) bands (ev): -4.1826 -4.1791 3.2481 3.3488 3.9328 4.0285 4.5252 4.5422 5.6231 5.6976 6.0783 6.1002 6.1563 6.2219 6.3031 6.3486 6.6647 6.7143 7.2008 7.3420 7.3764 7.4447 7.5306 7.5497 7.6152 7.6481 7.7029 7.7271 11.7148 11.7419 12.8178 12.8268 13.9851 14.1302 15.6984 15.7974 k = 0.5000 0.0518 0.5391 ( 1768 PWs) bands (ev): -4.1872 -4.1837 3.2207 3.3168 3.9349 4.0266 4.5561 4.5739 5.6325 5.7054 6.0778 6.1047 6.1580 6.2238 6.3116 6.3558 6.6616 6.7088 7.2025 7.3421 7.3885 7.4485 7.5357 7.5575 7.6218 7.6592 7.7132 7.7476 11.7156 11.7429 12.7483 12.7543 14.0270 14.1700 15.7313 15.8346 k = 0.5000 0.0592 0.5286 ( 1768 PWs) bands (ev): -4.1924 -4.1890 3.1895 3.2803 3.9421 4.0292 4.5857 4.6045 5.6436 5.7145 6.0772 6.1089 6.1600 6.2250 6.3222 6.3643 6.6587 6.7034 7.2044 7.3424 7.4010 7.4525 7.5412 7.5664 7.6277 7.6697 7.7294 7.7722 11.7169 11.7445 12.6736 12.6785 14.0685 14.2101 15.7619 15.8703 k = 0.5000 0.0666 0.5182 ( 1768 PWs) bands (ev): -4.1982 -4.1948 3.1552 3.2402 3.9543 4.0362 4.6134 4.6331 5.6563 5.7250 6.0766 6.1128 6.1622 6.2254 6.3347 6.3744 6.6566 6.6983 7.2065 7.3430 7.4129 7.4569 7.5475 7.5761 7.6339 7.6780 7.7529 7.8005 11.7190 11.7468 12.5945 12.6005 14.1085 14.2494 15.7865 15.9005 k = 0.5000 0.0740 0.5077 ( 1768 PWs) bands (ev): -4.2046 -4.2012 3.1183 3.1974 3.9710 4.0475 4.6388 4.6592 5.6707 5.7368 6.0760 6.1161 6.1647 6.2250 6.3487 6.3862 6.6553 6.6938 7.2088 7.3439 7.4234 7.4618 7.5546 7.5862 7.6408 7.6852 7.7827 7.8323 11.7219 11.7499 12.5125 12.5204 14.1463 14.2870 15.8006 15.9204 k = 0.5000 0.0814 0.4972 ( 1776 PWs) bands (ev): -4.2114 -4.2081 3.0792 3.1525 3.9919 4.0629 4.6614 4.6824 5.6863 5.7496 6.0753 6.1187 6.1672 6.2238 6.3639 6.4000 6.6550 6.6898 7.2114 7.3451 7.4318 7.4673 7.5625 7.5970 7.6482 7.6932 7.8174 7.8674 11.7259 11.7541 12.4285 12.4383 14.1810 14.3217 15.7997 15.9249 k = 0.5000 0.0888 0.4868 ( 1780 PWs) bands (ev): -4.2187 -4.2154 3.0386 3.1063 4.0162 4.0819 4.6813 4.7026 5.7032 5.7635 6.0748 6.1207 6.1696 6.2219 6.3800 6.4160 6.6562 6.6868 7.2143 7.3467 7.4380 7.4731 7.5706 7.6092 7.6553 7.7042 7.8562 7.9057 11.7311 11.7596 12.3431 12.3545 14.2116 14.3525 15.7802 15.9093 k = 0.5000 0.0962 0.4763 ( 1776 PWs) bands (ev): -4.2263 -4.2231 2.9970 3.0594 4.0435 4.1042 4.6983 4.7196 5.7208 5.7783 6.0744 6.1222 6.1718 6.2194 6.3969 6.4343 6.6589 6.6849 7.2176 7.3487 7.4423 7.4786 7.5778 7.6238 7.6619 7.7194 7.8984 7.9472 11.7378 11.7664 12.2566 12.2692 14.2370 14.3780 15.7408 15.8715 k = 0.5000 0.1036 0.4658 ( 1774 PWs) bands (ev): -4.2343 -4.2311 2.9548 3.0123 4.0734 4.1294 4.7125 4.7336 5.7389 5.7935 6.0741 6.1233 6.1732 6.2164 6.4146 6.4544 6.6631 6.6840 7.2212 7.3512 7.4454 7.4833 7.5835 7.6394 7.6698 7.7386 7.9437 7.9915 11.7461 11.7748 12.1694 12.1829 14.2561 14.3967 15.6831 15.8129 k = 0.5000 0.1110 0.4554 ( 1770 PWs) bands (ev): -4.2425 -4.2394 2.9124 2.9654 4.1054 4.1570 4.7242 4.7447 5.7570 5.8092 6.0738 6.1240 6.1737 6.2131 6.4332 6.4760 6.6687 6.6843 7.2251 7.3541 7.4477 7.4872 7.5879 7.6510 7.6847 7.7615 7.9917 8.0385 11.7559 11.7847 12.0823 12.0956 14.2672 14.4066 15.6117 15.7377 k = 0.5000 0.1184 0.4449 ( 1770 PWs) bands (ev): -4.2509 -4.2479 2.8702 2.9190 4.1391 4.1866 4.7333 4.7532 5.7748 5.8248 6.0738 6.1245 6.1734 6.2093 6.4529 6.4987 6.6757 6.6860 7.2294 7.3573 7.4494 7.4901 7.5912 7.6563 7.7086 7.7875 8.0420 8.0877 11.7665 11.7956 11.9964 12.0080 14.2690 14.4055 15.5320 15.6519 k = 0.5000 0.1258 0.4344 ( 1770 PWs) bands (ev): -4.2595 -4.2566 2.8285 2.8734 4.1740 4.2177 4.7402 4.7592 5.7920 5.8402 6.0740 6.1249 6.1721 6.2052 6.4736 6.5221 6.6833 6.6896 7.2340 7.3609 7.4506 7.4922 7.5937 7.6585 7.7386 7.8165 8.0943 8.1388 11.7733 11.8059 11.9134 11.9255 14.2596 14.3912 15.4502 15.5614 k = 0.5000 0.1332 0.4240 ( 1772 PWs) bands (ev): -4.2682 -4.2654 2.7875 2.8289 4.2098 4.2500 4.7451 4.7632 5.8083 5.8551 6.0744 6.1252 6.1699 6.2008 6.4953 6.5459 6.6897 6.6968 7.2390 7.3649 7.4516 7.4938 7.5956 7.6594 7.7727 7.8482 8.1483 8.1916 11.7520 11.8056 11.8373 11.8788 14.2376 14.3617 15.3710 15.4711 k = 0.5000 0.1406 0.4135 ( 1772 PWs) bands (ev): -4.2770 -4.2742 2.7475 2.7856 4.2462 4.2832 4.7483 4.7654 5.8237 5.8692 6.0751 6.1256 6.1669 6.1963 6.5178 6.5697 6.6953 6.7071 7.2444 7.3693 7.4524 7.4950 7.5972 7.6596 7.8103 7.8827 8.2036 8.2456 11.6839 11.7293 11.8406 11.8801 14.2021 14.3161 15.2978 15.3844 k = 0.5000 0.1480 0.4030 ( 1768 PWs) bands (ev): -4.2857 -4.2830 2.7086 2.7437 4.2828 4.3168 4.7499 4.7660 5.8382 5.8824 6.0762 6.1261 6.1633 6.1917 6.5409 6.5934 6.7015 6.7189 7.2502 7.3740 7.4531 7.4958 7.5985 7.6595 7.8512 7.9199 8.2597 8.3004 11.5978 11.6377 11.8638 11.9000 14.1530 14.2548 15.2315 15.3032 k = 0.5000 0.1554 0.3925 ( 1766 PWs) bands (ev): -4.2943 -4.2917 2.6711 2.7033 4.3193 4.3505 4.7503 4.7654 5.8515 5.8945 6.0775 6.1265 6.1591 6.1871 6.5643 6.6164 6.7087 6.7315 7.2563 7.3789 7.4537 7.4963 7.5994 7.6591 7.8954 7.9601 8.3164 8.3556 11.5061 11.5440 11.8927 11.9274 14.0912 14.1799 15.1713 15.2278 k = 0.5000 0.1628 0.3821 ( 1770 PWs) bands (ev): -4.3028 -4.3003 2.6350 2.6646 4.3554 4.3840 4.7496 4.7636 5.8637 5.9053 6.0792 6.1270 6.1546 6.1824 6.5877 6.6385 6.7170 6.7447 7.2627 7.3839 7.4543 7.4966 7.6000 7.6583 7.9428 8.0032 8.3729 8.4106 11.4116 11.4488 11.9263 11.9604 14.0188 14.0945 15.1146 15.1568 k = 0.5000 0.1702 0.3716 ( 1768 PWs) bands (ev): -4.3111 -4.3088 2.6005 2.6277 4.3907 4.4170 4.7481 4.7610 5.8749 5.9148 6.0812 6.1276 6.1499 6.1779 6.6109 6.6594 6.7265 6.7583 7.2695 7.3890 7.4551 7.4967 7.6004 7.6574 7.9935 8.0494 8.4291 8.4652 11.3152 11.3521 11.9648 11.9983 13.9382 14.0022 15.0583 15.0886 k = 0.5000 0.1776 0.3611 ( 1768 PWs) bands (ev): -4.3192 -4.3170 2.5678 2.5926 4.4251 4.4492 4.7460 4.7578 5.8850 5.9231 6.0835 6.1282 6.1451 6.1735 6.6335 6.6787 6.7372 6.7722 7.2766 7.3940 7.4561 7.4968 7.6006 7.6563 8.0475 8.0987 8.4843 8.5186 11.2173 11.2540 12.0081 12.0413 13.8524 13.9063 14.9992 15.0209 k = 0.5000 0.1850 0.3507 ( 1764 PWs) bands (ev): -4.3270 -4.3249 2.5368 2.5595 4.4582 4.4802 4.7434 4.7542 5.8942 5.9302 6.0861 6.1288 6.1404 6.1693 6.6552 6.6962 6.7492 6.7860 7.2840 7.3988 7.4575 7.4968 7.6006 7.6550 8.1049 8.1513 8.5381 8.5706 11.1180 11.1544 12.0566 12.0894 13.7641 13.8096 14.9347 14.9520 k = 0.5000 0.1925 0.3402 ( 1764 PWs) bands (ev): -4.3345 -4.3325 2.5077 2.5284 4.4899 4.5100 4.7405 4.7502 5.9025 5.9360 6.0888 6.1292 6.1359 6.1653 6.6757 6.7116 6.7625 6.7996 7.2917 7.4030 7.4595 7.4968 7.6003 7.6534 8.1655 8.2072 8.5900 8.6206 11.0174 11.0535 12.1103 12.1427 13.6756 13.7144 14.8633 14.8802 k = 0.5000 0.1999 0.3297 ( 1764 PWs) bands (ev): -4.3416 -4.3397 2.4806 2.4993 4.5198 4.5382 4.7374 4.7461 5.9099 5.9409 6.0916 6.1286 6.1327 6.1616 6.6948 6.7250 6.7768 6.8129 7.2996 7.4064 7.4621 7.4968 7.5999 7.6516 8.2293 8.2662 8.6396 8.6682 10.9158 10.9514 12.1693 12.2013 13.5891 13.6226 14.7849 14.8033 k = 0.5000 0.2073 0.3193 ( 1760 PWs) bands (ev): -4.3483 -4.3466 2.4555 2.4724 4.5479 4.5647 4.7343 4.7420 5.9166 5.9448 6.0945 6.1257 6.1319 6.1583 6.7124 6.7368 6.7917 6.8256 7.3077 7.4091 7.4656 7.4969 7.5993 7.6496 8.2962 8.3284 8.6866 8.7131 10.8135 10.8483 12.2337 12.2651 13.5061 13.5353 14.6999 14.7202 k = 0.5000 0.2147 0.3088 ( 1770 PWs) bands (ev): -4.3545 -4.3529 2.4325 2.4476 4.5738 4.5891 4.7311 4.7378 5.9224 5.9479 6.0971 6.1220 6.1321 6.1552 6.7282 6.7471 6.8063 6.8375 7.3158 7.4107 7.4697 7.4971 7.5986 7.6471 8.3658 8.3934 8.7305 8.7548 10.7109 10.7447 12.3032 12.3341 13.4279 13.4537 14.6089 14.6306 k = 0.5000 0.2221 0.2983 ( 1766 PWs) bands (ev): -4.3602 -4.3588 2.4115 2.4250 4.5976 4.6115 4.7282 4.7339 5.9277 5.9503 6.0996 6.1186 6.1325 6.1527 6.7423 6.7565 6.8206 6.8488 7.3241 7.4114 7.4745 7.4974 7.5980 7.6444 8.4378 8.4610 8.7711 8.7931 10.6085 10.6409 12.3778 12.4080 13.3557 13.3785 14.5124 14.5350 k = 0.5000 0.2295 0.2879 ( 1766 PWs) bands (ev): -4.3654 -4.3642 2.3928 2.4046 4.6190 4.6316 4.7257 4.7303 5.9324 5.9522 6.1017 6.1155 6.1330 6.1506 6.7548 6.7648 6.8341 6.8589 7.3323 7.4112 7.4796 7.4979 7.5974 7.6414 8.5117 8.5306 8.8082 8.8278 10.5071 10.5379 12.4570 12.4864 13.2901 13.3102 14.4113 14.4344 k = 0.5000 0.2369 0.2774 ( 1766 PWs) bands (ev): -4.3701 -4.3690 2.3763 2.3865 4.6380 4.6492 4.7235 4.7270 5.9364 5.9535 6.1034 6.1129 6.1336 6.1489 6.7655 6.7723 6.8465 6.8680 7.3404 7.4102 7.4849 7.4986 7.5970 7.6380 8.5865 8.6014 8.8415 8.8586 10.4076 10.4365 12.5401 12.5688 13.2317 13.2495 14.3069 14.3299 k = 0.5000 0.2443 0.2669 ( 1764 PWs) bands (ev): -4.3742 -4.3732 2.3620 2.3706 4.6542 4.6643 4.7219 4.7244 5.9400 5.9543 6.1046 6.1106 6.1343 6.1475 6.7747 6.7790 6.8577 6.8759 7.3483 7.4086 7.4898 7.4994 7.5970 7.6344 8.6610 8.6722 8.8709 8.8855 10.3115 10.3380 12.6263 12.6540 13.1810 13.1964 14.2008 14.2234 k = 0.5000 0.2517 0.2565 ( 1762 PWs) bands (ev): -4.3776 -4.3768 2.3499 2.3571 4.6677 4.6766 4.7210 4.7225 5.9431 5.9549 6.1053 6.1088 6.1352 6.1463 6.7822 6.7847 6.8675 6.8825 7.3560 7.4065 7.4944 7.5004 7.5975 7.6305 8.7334 8.7415 8.8965 8.9084 10.2206 10.2443 12.7140 12.7405 13.1383 13.1515 14.0951 14.1168 k = 0.5000 0.2591 0.2460 ( 1766 PWs) bands (ev): -4.3805 -4.3798 2.3402 2.3459 4.6782 4.6858 4.7209 4.7217 5.9458 5.9550 6.1056 6.1073 6.1362 6.1452 6.7881 6.7894 6.8758 6.8877 7.3632 7.4037 7.4981 7.5015 7.5985 7.6263 8.8012 8.8065 8.9184 8.9274 10.1375 10.1578 12.8008 12.8258 13.1041 13.1151 13.9927 14.0129 k = 0.5000 0.2665 0.2355 ( 1774 PWs) bands (ev): -4.3827 -4.3822 2.3327 2.3370 4.6858 4.6917 4.7216 4.7219 5.9480 5.9548 6.1054 6.1062 6.1372 6.1441 6.7926 6.7931 6.8826 6.8914 7.3700 7.4004 7.5010 7.5025 7.6002 7.6220 8.8602 8.8637 8.9371 8.9431 10.0656 10.0819 12.8824 12.9050 13.0793 13.0881 13.8980 13.9159 k = 0.5000 0.2739 0.2251 ( 1772 PWs) bands (ev): -4.3843 -4.3840 2.3276 2.3304 4.6908 4.6948 4.7229 4.7230 5.9499 5.9544 6.1053 6.1055 6.1385 6.1431 6.7957 6.7959 6.8878 6.8936 7.3764 7.3967 7.5030 7.5035 7.6026 7.6177 8.9047 8.9075 8.9543 8.9569 10.0094 10.0210 12.9508 12.9689 13.0665 13.0727 13.8179 13.8321 k = 0.5000 0.2813 0.2146 ( 1772 PWs) bands (ev): -4.3852 -4.3850 2.3248 2.3262 4.6938 4.6958 4.7240 4.7241 5.9515 5.9537 6.1051 6.1051 6.1397 6.1420 6.7976 6.7976 6.8916 6.8945 7.3822 7.3924 7.5042 7.5042 7.6057 7.6134 8.9292 8.9313 8.9701 8.9704 9.9740 9.9800 12.9927 13.0017 13.0711 13.0727 13.7632 13.7713 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -4.3855 -4.3855 2.3243 2.3243 4.6954 4.6954 4.7245 4.7245 5.9528 5.9528 6.1050 6.1050 6.1409 6.1409 6.7982 6.7982 6.8938 6.8938 7.3876 7.3876 7.5045 7.5045 7.6094 7.6094 8.9369 8.9369 8.9771 8.9771 9.9637 9.9637 13.0059 13.0059 13.0785 13.0785 13.7459 13.7459 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -4.3855 -4.3855 2.3243 2.3243 4.6954 4.6954 4.7245 4.7245 5.9528 5.9528 6.1050 6.1050 6.1409 6.1409 6.7982 6.7982 6.8938 6.8938 7.3876 7.3876 7.5045 7.5045 7.6094 7.6094 8.9369 8.9369 8.9771 8.9771 9.9637 9.9637 13.0059 13.0059 13.0785 13.0785 13.7459 13.7459 k = 0.4962 0.2865 0.2165 ( 1772 PWs) bands (ev): -4.3852 -4.3850 2.3248 2.3263 4.6938 4.6958 4.7240 4.7240 5.9515 5.9538 6.1051 6.1051 6.1396 6.1420 6.7976 6.7976 6.8915 6.8945 7.3821 7.3925 7.5041 7.5042 7.6057 7.6135 8.9288 8.9309 8.9698 8.9701 9.9746 9.9807 12.9921 13.0013 13.0709 13.0725 13.7641 13.7724 k = 0.4924 0.2843 0.2289 ( 1774 PWs) bands (ev): -4.3842 -4.3839 2.3278 2.3307 4.6906 4.6947 4.7228 4.7229 5.9498 5.9545 6.1053 6.1054 6.1384 6.1431 6.7957 6.7957 6.8876 6.8936 7.3761 7.3969 7.5030 7.5034 7.6025 7.6179 8.9033 8.9055 8.9539 8.9560 10.0116 10.0234 12.9483 12.9663 13.0675 13.0723 13.8212 13.8356 k = 0.4886 0.2821 0.2412 ( 1775 PWs) bands (ev): -4.3826 -4.3821 2.3332 2.3375 4.6853 4.6914 4.7216 4.7217 5.9478 5.9549 6.1057 6.1060 6.1372 6.1441 6.7926 6.7926 6.8821 6.8911 7.3695 7.4007 7.5009 7.5023 7.6001 7.6223 8.8580 8.8582 8.9367 8.9417 10.0702 10.0868 12.8776 12.8995 13.0822 13.0878 13.9043 13.9224 k = 0.4848 0.2799 0.2536 ( 1767 PWs) bands (ev): -4.3803 -4.3796 2.3410 2.3468 4.6773 4.6850 4.7210 4.7216 5.9455 5.9550 6.1060 6.1069 6.1361 6.1452 6.7882 6.7885 6.8751 6.8873 7.3625 7.4040 7.4981 7.5010 7.5984 7.6267 8.7962 8.7986 8.9179 8.9257 10.1447 10.1653 12.7943 12.8179 13.1091 13.1148 14.0021 14.0225 k = 0.4811 0.2777 0.2660 ( 1763 PWs) bands (ev): -4.3773 -4.3764 2.3512 2.3586 4.6662 4.6752 4.7213 4.7227 5.9427 5.9548 6.1062 6.1079 6.1353 6.1463 6.7825 6.7830 6.8665 6.8818 7.3551 7.4068 7.4944 7.4997 7.5975 7.6309 8.7256 8.7309 8.8961 8.9065 10.2301 10.2541 12.7068 12.7312 13.1451 13.1509 14.1074 14.1293 k = 0.4773 0.2756 0.2784 ( 1761 PWs) bands (ev): -4.3736 -4.3726 2.3638 2.3727 4.6519 4.6620 4.7225 4.7249 5.9395 5.9543 6.1060 6.1091 6.1349 6.1475 6.7753 6.7763 6.8563 6.8749 7.3472 7.4089 7.4901 7.4984 7.5972 7.6349 8.6503 8.6589 8.8710 8.8839 10.3226 10.3492 12.6200 12.6446 13.1892 13.1953 14.2158 14.2386 k = 0.4735 0.2734 0.2907 ( 1762 PWs) bands (ev): -4.3694 -4.3682 2.3788 2.3893 4.6345 4.6459 4.7246 4.7279 5.9358 5.9533 6.1052 6.1103 6.1350 6.1488 6.7666 6.7683 6.8448 6.8665 7.3391 7.4105 7.4855 7.4970 7.5974 7.6385 8.5729 8.5851 8.8427 8.8579 10.4186 10.4474 12.5373 12.5616 13.2408 13.2472 14.3241 14.3475 k = 0.4697 0.2712 0.3031 ( 1764 PWs) bands (ev): -4.3645 -4.3632 2.3962 2.4082 4.6143 4.6269 4.7274 4.7317 5.9314 5.9519 6.1038 6.1116 6.1359 6.1503 6.7565 6.7592 6.8320 6.8568 7.3306 7.4113 7.4807 7.4958 7.5981 7.6417 8.4953 8.5112 8.8113 8.8288 10.5153 10.5456 12.4614 12.4847 13.2995 13.3061 14.4300 14.4538 k = 0.4659 0.2690 0.3155 ( 1766 PWs) bands (ev): -4.3591 -4.3576 2.4158 2.4295 4.5911 4.6051 4.7308 4.7361 5.9264 5.9500 6.1019 6.1130 6.1374 6.1522 6.7447 6.7490 6.8183 6.8459 7.3221 7.4112 7.4763 7.4946 7.5990 7.6445 8.4187 8.4385 8.7772 8.7968 10.6099 10.6410 12.3948 12.4164 13.3647 13.3715 14.5317 14.5555 k = 0.4621 0.2668 0.3278 ( 1766 PWs) bands (ev): -4.3531 -4.3515 2.4376 2.4532 4.5653 4.5808 4.7348 4.7410 5.9208 5.9475 6.0995 6.1143 6.1396 6.1546 6.7312 6.7377 6.8039 6.8339 7.3135 7.4103 7.4724 7.4934 7.6002 7.6469 8.3442 8.3677 8.7405 8.7623 10.6993 10.7301 12.3406 12.3593 13.4360 13.4430 14.6276 14.6512 k = 0.4583 0.2646 0.3402 ( 1764 PWs) bands (ev): -4.3466 -4.3449 2.4617 2.4791 4.5368 4.5538 4.7395 4.7466 5.9144 5.9442 6.0969 6.1156 6.1425 6.1575 6.7159 6.7254 6.7889 6.8209 7.3049 7.4083 7.4693 7.4923 7.6014 7.6489 8.2723 8.2996 8.7017 8.7256 10.7802 10.8095 12.3018 12.3164 13.5129 13.5200 14.7164 14.7395 k = 0.4545 0.2624 0.3526 ( 1769 PWs) bands (ev): -4.3397 -4.3378 2.4879 2.5072 4.5058 4.5245 4.7445 4.7525 5.9071 5.9401 6.0939 6.1166 6.1458 6.1609 6.6987 6.7120 6.7736 6.8070 7.2964 7.4053 7.4671 7.4911 7.6027 7.6504 8.2036 8.2344 8.6610 8.6870 10.8491 10.8754 12.2817 12.2905 13.5950 13.6021 14.7973 14.8193 k = 0.4508 0.2602 0.3649 ( 1763 PWs) bands (ev): -4.3323 -4.3303 2.5162 2.5376 4.4723 4.4929 4.7501 4.7589 5.8991 5.9350 6.0911 6.1177 6.1497 6.1651 6.6799 6.6977 6.7584 6.7925 7.2881 7.4015 7.4659 7.4901 7.6040 7.6515 8.1386 8.1725 8.6188 8.6469 10.9027 10.9247 12.2833 12.2846 13.6818 13.6889 14.8695 14.8898 k = 0.4470 0.2581 0.3773 ( 1769 PWs) bands (ev): -4.3246 -4.3224 2.5465 2.5701 4.4365 4.4591 4.7560 4.7656 5.8901 5.9287 6.0884 6.1187 6.1539 6.1698 6.6594 6.6824 6.7429 6.7772 7.2799 7.3971 7.4655 7.4888 7.6052 7.6521 8.0774 8.1140 8.5751 8.6054 10.9388 10.9551 12.3002 12.3080 13.7728 13.7799 14.9327 14.9508 k = 0.4432 0.2559 0.3897 ( 1769 PWs) bands (ev): -4.3165 -4.3142 2.5787 2.6046 4.3986 4.4233 4.7624 4.7728 5.8802 5.9213 6.0860 6.1196 6.1585 6.1750 6.6376 6.6664 6.7276 6.7616 7.2721 7.3922 7.4658 7.4874 7.6064 7.6524 8.0205 8.0591 8.5305 8.5629 10.9568 10.9669 12.3375 12.3552 13.8675 13.8745 14.9870 15.0021 k = 0.4394 0.2537 0.4021 ( 1770 PWs) bands (ev): -4.3082 -4.3058 2.6127 2.6411 4.3587 4.3858 4.7692 4.7803 5.8693 5.9125 6.0839 6.1205 6.1633 6.1808 6.6149 6.6498 6.7123 6.7458 7.2646 7.3872 7.4666 7.4859 7.6076 7.6522 7.9678 8.0077 8.4852 8.5196 10.9577 10.9616 12.3945 12.4225 13.9655 13.9722 15.0330 15.0444 k = 0.4356 0.2515 0.4144 ( 1771 PWs) bands (ev): -4.2997 -4.2972 2.6484 2.6794 4.3171 4.3468 4.7763 4.7882 5.8575 5.9024 6.0823 6.1214 6.1684 6.1871 6.5915 6.6325 6.6970 6.7298 7.2575 7.3822 7.4678 7.4841 7.6087 7.6516 7.9196 7.9599 8.4392 8.4759 10.9425 10.9442 12.4678 12.5061 14.0663 14.0727 15.0716 15.0783 k = 0.4318 0.2493 0.4268 ( 1767 PWs) bands (ev): -4.2910 -4.2884 2.6855 2.7195 4.2740 4.3065 4.7838 4.7964 5.8448 5.8910 6.0813 6.1225 6.1736 6.1938 6.5678 6.6148 6.6817 6.7139 7.2508 7.3774 7.4694 7.4821 7.6098 7.6505 7.8758 7.9156 8.3930 8.4319 10.9128 10.9192 12.5535 12.6017 14.1695 14.1754 15.1041 15.1052 k = 0.4280 0.2471 0.4392 ( 1771 PWs) bands (ev): -4.2823 -4.2796 2.7240 2.7611 4.2297 4.2653 4.7916 4.8048 5.8312 5.8782 6.0809 6.1237 6.1790 6.2008 6.5440 6.5966 6.6665 6.6982 7.2446 7.3727 7.4712 7.4797 7.6107 7.6488 7.8366 7.8746 8.3467 8.3879 10.8753 10.8857 12.6474 12.7053 14.2744 14.2798 15.1268 15.1321 k = 0.4242 0.2449 0.4515 ( 1767 PWs) bands (ev): -4.2735 -4.2707 2.7636 2.8042 4.1846 4.2236 4.7997 4.8136 5.8170 5.8645 6.0810 6.1249 6.1844 6.2080 6.5204 6.5784 6.6514 6.6829 7.2390 7.3686 7.4733 7.4769 7.6117 7.6466 7.8019 7.8368 8.3005 8.3440 10.8326 10.8461 12.7459 12.8133 14.3807 14.3852 15.1448 15.1574 k = 0.4205 0.2427 0.4639 ( 1767 PWs) bands (ev): -4.2648 -4.2619 2.8039 2.8483 4.1390 4.1818 4.8080 4.8224 5.8021 5.8497 6.0816 6.1263 6.1898 6.2155 6.4972 6.5599 6.6364 6.6679 7.2340 7.3648 7.4736 7.4755 7.6125 7.6437 7.7719 7.8022 8.2545 8.3005 10.7863 10.8024 12.8456 12.9224 14.4878 14.4913 15.1616 15.1821 k = 0.4167 0.2406 0.4763 ( 1762 PWs) bands (ev): -4.2562 -4.2533 2.8447 2.8934 4.0935 4.1404 4.8166 4.8316 5.7868 5.8342 6.0828 6.1278 6.1951 6.2230 6.4748 6.5415 6.6217 6.6536 7.2297 7.3617 7.4698 7.4780 7.6132 7.6398 7.7464 7.7705 8.2090 8.2575 10.7379 10.7560 12.9433 13.0296 14.5951 14.5972 15.1796 15.2085 k = 0.4129 0.2384 0.4887 ( 1760 PWs) bands (ev): -4.2479 -4.2449 2.8855 2.9388 4.0486 4.1000 4.8254 4.8408 5.7711 5.8181 6.0844 6.1293 6.2003 6.2305 6.4530 6.5230 6.6074 6.6399 7.2261 7.3590 7.4654 7.4805 7.6136 7.6349 7.7257 7.7417 8.1641 8.2153 10.6881 10.7079 13.0365 13.1319 14.7022 14.7025 15.2013 15.2389 k = 0.4091 0.2362 0.5010 ( 1760 PWs) bands (ev): -4.2398 -4.2367 2.9259 2.9843 4.0050 4.0614 4.8343 4.8501 5.7554 5.8018 6.0864 6.1308 6.2052 6.2377 6.4322 6.5047 6.5934 6.6269 7.2233 7.3570 7.4604 7.4833 7.6135 7.6287 7.7094 7.7158 8.1200 8.1740 10.6378 10.6589 13.1224 13.2267 14.8065 14.8085 15.2295 15.2755 k = 0.4053 0.2340 0.5134 ( 1760 PWs) bands (ev): -4.2321 -4.2290 2.9650 3.0290 3.9636 4.0254 4.8433 4.8596 5.7398 5.7854 6.0888 6.1322 6.2098 6.2447 6.4123 6.4864 6.5801 6.6149 7.2213 7.3556 7.4549 7.4861 7.6125 7.6216 7.6930 7.6970 8.0769 8.1339 10.5874 10.6095 13.1991 13.3114 14.9084 14.9134 15.2666 15.3203 k = 0.4015 0.2318 0.5258 ( 1761 PWs) bands (ev): -4.2248 -4.2217 3.0023 3.0721 3.9254 3.9929 4.8524 4.8691 5.7245 5.7693 6.0914 6.1334 6.2139 6.2510 6.3938 6.4684 6.5676 6.6038 7.2201 7.3548 7.4488 7.4889 7.6099 7.6138 7.6738 7.6881 8.0351 8.0951 10.5372 10.5602 13.2647 13.3838 15.0076 15.0161 15.3147 15.3750 k = 0.3977 0.2296 0.5381 ( 1761 PWs) bands (ev): -4.2180 -4.2149 3.0366 3.1124 3.8918 3.9651 4.8617 4.8785 5.7097 5.7537 6.0942 6.1343 6.2176 6.2566 6.3765 6.4505 6.5561 6.5939 7.2197 7.3546 7.4423 7.4919 7.6047 7.6060 7.6591 7.6816 7.9948 8.0579 10.4875 10.5112 13.3181 13.4425 15.1037 15.1161 15.3750 15.4406 k = 0.3939 0.2274 0.5505 ( 1761 PWs) bands (ev): -4.2118 -4.2087 3.0669 3.1485 3.8645 3.9432 4.8709 4.8880 5.6958 5.7388 6.0971 6.1347 6.2207 6.2612 6.3608 6.4329 6.5458 6.5852 7.2203 7.3551 7.4355 7.4949 7.5959 7.5984 7.6495 7.6769 7.9562 8.0226 10.4384 10.4627 13.3590 13.4868 15.1965 15.2125 15.4472 15.5174 k = 0.3902 0.2253 0.5629 ( 1765 PWs) bands (ev): -4.2063 -4.2032 3.0922 3.1786 3.8452 3.9284 4.8801 4.8974 5.6827 5.7249 6.1001 6.1344 6.2231 6.2644 6.3469 6.4155 6.5368 6.5777 7.2217 7.3561 7.4284 7.4977 7.5841 7.5912 7.6443 7.6734 7.9197 7.9892 10.3902 10.4149 13.3874 13.5168 15.2859 15.3047 15.5299 15.6046 k = 0.3864 0.2231 0.5753 ( 1765 PWs) bands (ev): -4.2015 -4.1984 3.1114 3.2008 3.8360 3.9218 4.8894 4.9066 5.6709 5.7122 6.1031 6.1332 6.2249 6.2661 6.3350 6.3985 6.5294 6.5714 7.2240 7.3578 7.4211 7.5004 7.5709 7.5845 7.6416 7.6708 7.8858 7.9583 10.3429 10.3680 13.4043 13.5335 15.3718 15.3921 15.6203 15.7002 k = 0.3826 0.2209 0.5876 ( 1767 PWs) bands (ev): -4.1976 -4.1945 3.1239 3.2140 3.8383 3.9243 4.8985 4.9157 5.6604 5.7009 6.1059 6.1309 6.2260 6.2662 6.3251 6.3820 6.5237 6.5664 7.2271 7.3599 7.4138 7.5025 7.5575 7.5783 7.6402 7.6687 7.8550 7.9300 10.2966 10.3219 13.4108 13.5383 15.4535 15.4743 15.7140 15.8006 k = 0.3788 0.2187 0.6000 ( 1764 PWs) bands (ev): -4.1946 -4.1915 3.1295 3.2176 3.8525 3.9361 4.9076 4.9247 5.6514 5.6912 6.1085 6.1273 6.2265 6.2649 6.3172 6.3660 6.5200 6.5626 7.2309 7.3625 7.4065 7.5035 7.5450 7.5724 7.6391 7.6672 7.8278 7.9046 10.2514 10.2769 13.4084 13.5331 15.5301 15.5511 15.8041 15.8986 k = 0.3750 0.2165 0.6124 ( 1752 PWs) bands (ev): -4.1925 -4.1894 3.1286 3.2125 3.8780 3.9567 4.9165 4.9334 5.6442 5.6834 6.1109 6.1222 6.2266 6.2629 6.3109 6.3507 6.5180 6.5599 7.2355 7.3655 7.3992 7.5017 7.5352 7.5669 7.6380 7.6661 7.8049 7.8824 10.2073 10.2330 13.3985 13.5197 15.6005 15.6221 15.8782 15.9790 k = 0.6250-0.0722 0.4082 ( 1752 PWs) bands (ev): -4.1925 -4.1894 3.1286 3.2125 3.8780 3.9567 4.9165 4.9334 5.6442 5.6834 6.1109 6.1222 6.2266 6.2629 6.3109 6.3507 6.5180 6.5599 7.2355 7.3655 7.3992 7.5017 7.5352 7.5669 7.6380 7.6661 7.8049 7.8824 10.2073 10.2330 13.3985 13.5197 15.6005 15.6221 15.8782 15.9790 k = 0.6188-0.0830 0.4082 ( 1756 PWs) bands (ev): -4.1902 -4.1872 3.1203 3.1957 3.9324 4.0017 4.9312 4.9477 5.6338 5.6721 6.1115 6.1142 6.2258 6.2584 6.3025 6.3258 6.5161 6.5561 7.2431 7.3698 7.3865 7.4930 7.5235 7.5577 7.6358 7.6647 7.7729 7.8500 10.1348 10.1607 13.3722 13.4865 15.7114 15.7346 15.9790 16.0833 k = 0.6125-0.0938 0.4082 ( 1756 PWs) bands (ev): -4.1884 -4.1855 3.1088 3.1761 3.9937 4.0536 4.9461 4.9621 5.6239 5.6613 6.0987 6.1174 6.2244 6.2536 6.2960 6.3014 6.5141 6.5523 7.2504 7.3725 7.3728 7.4795 7.5157 7.5486 7.6334 7.6636 7.7456 7.8210 10.0609 10.0870 13.3377 13.4443 15.8228 15.8472 16.0809 16.1876 k = 0.6062-0.1046 0.4082 ( 1756 PWs) bands (ev): -4.1871 -4.1844 3.0950 3.1546 4.0605 4.1115 4.9611 4.9766 5.6143 5.6509 6.0840 6.1203 6.2218 6.2488 6.2783 6.2913 6.5121 6.5484 7.2573 7.3574 7.3735 7.4624 7.5113 7.5395 7.6308 7.6628 7.7231 7.7954 9.9859 10.0119 13.2966 13.3950 15.9342 15.9588 16.1838 16.2914 k = 0.6000-0.1155 0.4082 ( 1756 PWs) bands (ev): -4.1863 -4.1837 3.0795 3.1323 4.1315 4.1742 4.9762 4.9912 5.6051 5.6411 6.0674 6.1224 6.2164 6.2442 6.2584 6.2879 6.5099 6.5444 7.2634 7.3412 7.3701 7.4453 7.5085 7.5307 7.6278 7.6622 7.7054 7.7732 9.9099 9.9358 13.2507 13.3407 16.0451 16.0683 16.2873 16.3738 k = 0.5938-0.1263 0.4082 ( 1756 PWs) bands (ev): -4.1859 -4.1833 3.0631 3.1097 4.2058 4.2408 4.9913 5.0057 5.5964 5.6317 6.0492 6.1230 6.2061 6.2403 6.2451 6.2855 6.5075 6.5403 7.2683 7.3246 7.3606 7.4315 7.5068 7.5225 7.6245 7.6616 7.6920 7.7543 9.8332 9.8590 13.2017 13.2834 16.1547 16.1737 16.3911 16.4148 k = 0.5875-0.1371 0.4082 ( 1756 PWs) bands (ev): -4.1858 -4.1833 3.0463 3.0874 4.2826 4.3104 5.0063 5.0201 5.5880 5.6229 6.0296 6.1197 6.1927 6.2369 6.2385 6.2839 6.5050 6.5361 7.2707 7.3092 7.3439 7.4229 7.5055 7.5149 7.6210 7.6610 7.6823 7.7384 9.7564 9.7819 13.1510 13.2249 16.2621 16.2720 16.4687 16.4904 k = 0.5813-0.1479 0.4082 ( 1756 PWs) bands (ev): -4.1859 -4.1836 3.0295 3.0658 4.3609 4.3821 5.0213 5.0343 5.5800 5.6145 6.0089 6.1099 6.1824 6.2341 6.2354 6.2828 6.5024 6.5318 7.2666 7.2989 7.3223 7.4179 7.5047 7.5083 7.6177 7.6604 7.6753 7.7250 9.6799 9.7049 13.1002 13.1665 16.3595 16.3658 16.5370 16.5526 k = 0.5750-0.1588 0.4082 ( 1770 PWs) bands (ev): -4.1862 -4.1841 3.0130 3.0449 4.4401 4.4550 5.0361 5.0483 5.5722 5.6065 5.9871 6.0921 6.1781 6.2316 6.2337 6.2821 6.4994 6.5273 7.2536 7.2966 7.2983 7.4143 7.5025 7.5041 7.6147 7.6595 7.6703 7.7138 9.6043 9.6288 13.0504 13.1096 16.4353 16.4634 16.6122 16.6186 k = 0.5687-0.1696 0.4082 ( 1766 PWs) bands (ev): -4.1868 -4.1848 2.9972 3.0253 4.5194 4.5284 5.0507 5.0620 5.5650 5.5992 5.9648 6.0690 6.1789 6.2297 6.2328 6.2818 6.4965 6.5229 7.2367 7.2741 7.2981 7.4110 7.4978 7.5038 7.6127 7.6587 7.6668 7.7045 9.5303 9.5541 13.0026 13.0551 16.5017 16.5514 16.6786 16.7087 k = 0.5625-0.1804 0.4082 ( 1756 PWs) bands (ev): -4.1874 -4.1856 2.9823 3.0068 4.5978 4.6012 5.0653 5.0755 5.5581 5.5923 5.9422 6.0426 6.1825 6.2282 6.2324 6.2818 6.4936 6.5184 7.2191 7.2506 7.3006 7.4073 7.4943 7.5037 7.6115 7.6577 7.6642 7.6968 9.4587 9.4816 12.9575 13.0038 16.5622 16.6263 16.7533 16.8015 k = 0.5563-0.1912 0.4082 ( 1756 PWs) bands (ev): -4.1881 -4.1864 2.9685 2.9898 4.6727 4.6745 5.0797 5.0886 5.5514 5.5857 5.9193 6.0144 6.1875 6.2269 6.2323 6.2818 6.4905 6.5137 7.2017 7.2282 7.3031 7.4026 7.4916 7.5035 7.6114 7.6566 7.6622 7.6902 9.3903 9.4121 12.9157 12.9563 16.6184 16.6885 16.8342 16.8929 k = 0.5500-0.2021 0.4082 ( 1756 PWs) bands (ev): -4.1888 -4.1873 2.9558 2.9742 4.7417 4.7481 5.0942 5.1015 5.5450 5.5795 5.8965 5.9850 6.1932 6.2259 6.2327 6.2817 6.4875 6.5090 7.1854 7.2075 7.3056 7.3972 7.4897 7.5032 7.6122 7.6555 7.6605 7.6845 9.3261 9.3464 12.8778 12.9129 16.6710 16.7410 16.9165 16.9801 k = 0.5437-0.2129 0.4082 ( 1752 PWs) bands (ev): -4.1895 -4.1882 2.9446 2.9603 4.8071 4.8174 5.1091 5.1144 5.5389 5.5735 5.8743 5.9552 6.1992 6.2250 6.2336 6.2815 6.4846 6.5044 7.1705 7.1888 7.3080 7.3909 7.4887 7.5029 7.6140 7.6544 7.6592 7.6793 9.2668 9.2856 12.8440 12.8741 16.7198 16.7859 16.9959 17.0607 k = 0.5375-0.2237 0.4082 ( 1760 PWs) bands (ev): -4.1902 -4.1890 2.9348 2.9479 4.8675 4.8805 5.1250 5.1276 5.5329 5.5675 5.8528 5.9250 6.2050 6.2242 6.2351 6.2809 6.4820 6.4998 7.1572 7.1721 7.3105 7.3837 7.4883 7.5022 7.6165 7.6533 7.6578 7.6744 9.2134 9.2303 12.8147 12.8399 16.7643 16.8243 17.0700 17.1328 k = 0.5312-0.2345 0.4082 ( 1760 PWs) bands (ev): -4.1908 -4.1898 2.9265 2.9372 4.9212 4.9350 5.1416 5.1424 5.5274 5.5614 5.8331 5.8953 6.2100 6.2236 6.2378 6.2798 6.4799 6.4954 7.1459 7.1578 7.3133 7.3761 7.4886 7.5014 7.6199 7.6525 7.6567 7.6696 9.1668 9.1815 12.7899 12.8106 16.8040 16.8562 17.1369 17.1949 k = 0.5250-0.2454 0.4082 ( 1760 PWs) bands (ev): -4.1913 -4.1905 2.9198 2.9282 4.9663 4.9789 5.1570 5.1618 5.5226 5.5549 5.8157 5.8669 6.2140 6.2231 6.2416 6.2780 6.4783 6.4913 7.1367 7.1458 7.3166 7.3681 7.4893 7.5004 7.6240 7.6519 7.6556 7.6648 9.1278 9.1400 12.7699 12.7862 16.8385 16.8816 17.1952 17.2455 k = 0.5188-0.2562 0.4082 ( 1760 PWs) bands (ev): -4.1917 -4.1911 2.9148 2.9210 5.0013 5.0109 5.1739 5.1818 5.5192 5.5478 5.8018 5.8411 6.2169 6.2226 6.2465 6.2755 6.4774 6.4876 7.1296 7.1362 7.3206 7.3600 7.4903 7.4992 7.6286 7.6515 7.6546 7.6599 9.0970 9.1065 12.7547 12.7667 16.8673 16.9003 17.2436 17.2838 k = 0.5125-0.2670 0.4082 ( 1764 PWs) bands (ev): -4.1920 -4.1916 2.9114 2.9156 5.0254 5.0315 5.1908 5.1994 5.5180 5.5401 5.7925 5.8191 6.2187 6.2221 6.2520 6.2721 6.4773 6.4842 7.1247 7.1291 7.3253 7.3520 7.4916 7.4978 7.6335 7.6512 7.6536 7.6549 9.0751 9.0816 12.7443 12.7523 16.8898 16.9122 17.2812 17.3093 k = 0.5062-0.2778 0.4082 ( 1764 PWs) bands (ev): -4.1921 -4.1919 2.9098 2.9119 5.0396 5.0424 5.2048 5.2105 5.5199 5.5321 5.7891 5.8024 6.2200 6.2215 6.2577 6.2680 6.4779 6.4815 7.1222 7.1244 7.3309 7.3443 7.4931 7.4963 7.6387 7.6490 7.6521 7.6528 9.0625 9.0658 12.7389 12.7428 16.9057 16.9170 17.3072 17.3216 k = 0.5000-0.2887 0.4082 ( 1756 PWs) bands (ev): -4.1921 -4.1921 2.9100 2.9100 5.0450 5.0450 5.2122 5.2122 5.5250 5.5250 5.7923 5.7923 6.2210 6.2210 6.2632 6.2632 6.4794 6.4794 7.1221 7.1221 7.3373 7.3373 7.4948 7.4948 7.6440 7.6440 7.6523 7.6523 9.0594 9.0594 12.7384 12.7384 16.9149 16.9149 17.3208 17.3208 Writing output data file Cu2Se.save init_run : 2.64s CPU 12.60s WALL ( 1 calls) electrons : 197.20s CPU 201.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.34s CPU 1.36s WALL ( 1 calls) Called by electrons: c_bands : 197.08s CPU 201.12s WALL ( 1 calls) v_of_rho : 0.12s CPU 0.90s WALL ( 1 calls) v_h : 0.00s CPU 0.08s WALL ( 1 calls) v_xc : 0.12s CPU 0.46s WALL ( 1 calls) newd : 0.11s CPU 0.42s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.20s WALL ( 361 calls) cegterg : 166.81s CPU 168.05s WALL ( 386 calls) Called by sum_band: Called by *egterg: h_psi : 77.12s CPU 80.56s WALL ( 6441 calls) s_psi : 7.29s CPU 7.64s WALL ( 6441 calls) g_psi : 0.10s CPU 0.16s WALL ( 5694 calls) cdiaghg : 66.24s CPU 65.40s WALL ( 6055 calls) cegterg:over : 14.36s CPU 12.57s WALL ( 5694 calls) cegterg:upda : 1.00s CPU 2.10s WALL ( 5694 calls) cegterg:last : 1.23s CPU 1.66s WALL ( 1270 calls) Called by h_psi: h_psi:vloc : 63.47s CPU 66.41s WALL ( 6441 calls) h_psi:vnl : 13.61s CPU 13.99s WALL ( 6441 calls) add_vuspsi : 3.27s CPU 5.42s WALL ( 6441 calls) General routines calbec : 10.32s CPU 8.52s WALL ( 6441 calls) fft : 0.37s CPU 1.13s WALL ( 19 calls) ffts : 0.01s CPU 0.10s WALL ( 4 calls) fftw : 60.85s CPU 63.40s WALL ( 594788 calls) interpolate : 0.02s CPU 0.11s WALL ( 4 calls) davcio : 0.02s CPU 0.90s WALL ( 722 calls) Parallel routines fft_scatter : 41.69s CPU 42.70s WALL ( 594811 calls) PWSCF : 3m53.07s CPU 5m 5.01s WALL This run was terminated on: 2:28:22 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. 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