Program PWSCF v.5.1.1 starts on 25Aug2015 at 22:11:53 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: ./CdS.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 14 4 1889 226 39 Max 56 15 5 1893 244 43 Sum 2677 673 199 90777 11311 1917 bravais-lattice index = 14 lattice parameter (alat) = 7.7742 a.u. unit-cell volume = 332.2444 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.774233 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 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= 363 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0092593 -0.0053458 0.0075602), wk = 0.0027548 k( 3) = ( 0.0185185 -0.0106917 0.0151203), wk = 0.0027548 k( 4) = ( 0.0277778 -0.0160375 0.0226805), wk = 0.0027548 k( 5) = ( 0.0370370 -0.0213833 0.0302406), wk = 0.0027548 k( 6) = ( 0.0462963 -0.0267292 0.0378008), wk = 0.0027548 k( 7) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0027548 k( 8) = ( 0.0648148 -0.0374208 0.0529211), wk = 0.0027548 k( 9) = ( 0.0740741 -0.0427667 0.0604812), wk = 0.0027548 k( 10) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0027548 k( 11) = ( 0.0925926 -0.0534584 0.0756015), wk = 0.0027548 k( 12) = ( 0.1018518 -0.0588042 0.0831617), wk = 0.0027548 k( 13) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0027548 k( 14) = ( 0.1203704 -0.0694959 0.0982820), wk = 0.0027548 k( 15) = ( 0.1296296 -0.0748417 0.1058421), wk = 0.0027548 k( 16) = ( 0.1388889 -0.0801875 0.1134023), wk = 0.0027548 k( 17) = ( 0.1481482 -0.0855334 0.1209625), wk = 0.0027548 k( 18) = ( 0.1574074 -0.0908792 0.1285226), wk = 0.0027548 k( 19) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0027548 k( 20) = ( 0.1759259 -0.1015709 0.1436429), wk = 0.0027548 k( 21) = ( 0.1851852 -0.1069167 0.1512031), wk = 0.0027548 k( 22) = ( 0.1944444 -0.1122625 0.1587632), wk = 0.0027548 k( 23) = ( 0.2037037 -0.1176084 0.1663234), wk = 0.0027548 k( 24) = ( 0.2129630 -0.1229542 0.1738835), wk = 0.0027548 k( 25) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0027548 k( 26) = ( 0.2314815 -0.1336459 0.1890038), wk = 0.0027548 k( 27) = ( 0.2407407 -0.1389917 0.1965640), wk = 0.0027548 k( 28) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0027548 k( 29) = ( 0.2592593 -0.1496834 0.2116843), wk = 0.0027548 k( 30) = ( 0.2685185 -0.1550292 0.2192445), wk = 0.0027548 k( 31) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0027548 k( 32) = ( 0.2870370 -0.1657209 0.2343648), wk = 0.0027548 k( 33) = ( 0.2962963 -0.1710667 0.2419249), wk = 0.0027548 k( 34) = ( 0.3055556 -0.1764126 0.2494851), wk = 0.0027548 k( 35) = ( 0.3148148 -0.1817584 0.2570452), wk = 0.0027548 k( 36) = ( 0.3240741 -0.1871043 0.2646054), wk = 0.0027548 k( 37) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0027548 k( 38) = ( 0.3425926 -0.1977959 0.2797257), wk = 0.0027548 k( 39) = ( 0.3518519 -0.2031418 0.2872858), wk = 0.0027548 k( 40) = ( 0.3611111 -0.2084876 0.2948460), wk = 0.0027548 k( 41) = ( 0.3703704 -0.2138334 0.3024061), wk = 0.0027548 k( 42) = ( 0.3796296 -0.2191793 0.3099663), wk = 0.0027548 k( 43) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0027548 k( 44) = ( 0.3981481 -0.2298709 0.3250866), wk = 0.0027548 k( 45) = ( 0.4074074 -0.2352168 0.3326468), wk = 0.0027548 k( 46) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0027548 k( 47) = ( 0.4259259 -0.2459085 0.3477671), wk = 0.0027548 k( 48) = ( 0.4351852 -0.2512543 0.3553272), wk = 0.0027548 k( 49) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0027548 k( 50) = ( 0.4537037 -0.2619460 0.3704475), wk = 0.0027548 k( 51) = ( 0.4629630 -0.2672918 0.3780077), wk = 0.0027548 k( 52) = ( 0.4722222 -0.2726376 0.3855678), wk = 0.0027548 k( 53) = ( 0.4814815 -0.2779835 0.3931280), wk = 0.0027548 k( 54) = ( 0.4907407 -0.2833293 0.4006881), wk = 0.0027548 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027548 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027548 k( 57) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0027548 k( 58) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0027548 k( 59) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0027548 k( 60) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0027548 k( 61) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0027548 k( 62) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0027548 k( 63) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0027548 k( 64) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0027548 k( 65) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0027548 k( 66) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0027548 k( 67) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0027548 k( 68) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0027548 k( 69) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0027548 k( 70) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0027548 k( 71) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0027548 k( 72) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0027548 k( 73) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0027548 k( 74) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0027548 k( 75) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0027548 k( 76) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0027548 k( 77) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0027548 k( 78) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0027548 k( 79) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0027548 k( 80) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0027548 k( 81) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0027548 k( 82) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0027548 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027548 k( 84) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027548 k( 85) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027548 k( 86) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027548 k( 87) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027548 k( 88) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027548 k( 89) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027548 k( 90) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027548 k( 91) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027548 k( 92) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027548 k( 93) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027548 k( 94) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027548 k( 95) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027548 k( 96) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027548 k( 97) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027548 k( 98) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027548 k( 99) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027548 k( 100) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027548 k( 101) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027548 k( 102) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027548 k( 103) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027548 k( 104) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027548 k( 105) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027548 k( 106) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027548 k( 107) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027548 k( 108) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027548 k( 109) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027548 k( 110) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027548 k( 111) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027548 k( 112) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027548 k( 113) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027548 k( 114) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027548 k( 115) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027548 k( 116) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027548 k( 117) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027548 k( 118) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027548 k( 119) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027548 k( 120) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027548 k( 121) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027548 k( 122) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027548 k( 123) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027548 k( 124) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027548 k( 125) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027548 k( 126) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027548 k( 127) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027548 k( 128) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027548 k( 129) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027548 k( 130) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027548 k( 131) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027548 k( 132) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027548 k( 133) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027548 k( 134) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027548 k( 135) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027548 k( 136) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027548 k( 137) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027548 k( 138) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027548 k( 139) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027548 k( 140) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027548 k( 141) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027548 k( 142) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027548 k( 143) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027548 k( 144) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027548 k( 145) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027548 k( 146) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027548 k( 147) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027548 k( 148) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027548 k( 149) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027548 k( 150) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027548 k( 151) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027548 k( 152) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027548 k( 153) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027548 k( 154) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027548 k( 155) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027548 k( 156) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027548 k( 157) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027548 k( 158) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027548 k( 159) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027548 k( 160) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027548 k( 161) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027548 k( 162) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027548 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 165) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0027548 k( 166) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0027548 k( 167) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0027548 k( 168) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0027548 k( 169) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0027548 k( 170) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0027548 k( 171) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0027548 k( 172) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0027548 k( 173) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0027548 k( 174) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0027548 k( 175) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0027548 k( 176) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0027548 k( 177) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0027548 k( 178) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0027548 k( 179) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0027548 k( 180) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0027548 k( 181) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0027548 k( 182) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0027548 k( 183) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0027548 k( 184) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0027548 k( 185) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0027548 k( 186) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0027548 k( 187) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0027548 k( 188) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0027548 k( 189) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0027548 k( 190) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0027548 k( 191) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0027548 k( 192) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0027548 k( 193) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0027548 k( 194) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0027548 k( 195) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0027548 k( 196) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0027548 k( 197) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0027548 k( 198) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0027548 k( 199) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0027548 k( 200) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0027548 k( 201) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0027548 k( 202) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0027548 k( 203) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0027548 k( 204) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0027548 k( 205) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0027548 k( 206) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0027548 k( 207) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0027548 k( 208) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0027548 k( 209) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0027548 k( 210) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0027548 k( 211) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 212) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 213) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027548 k( 214) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027548 k( 215) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027548 k( 216) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027548 k( 217) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027548 k( 218) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027548 k( 219) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027548 k( 220) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027548 k( 221) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027548 k( 222) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027548 k( 223) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027548 k( 224) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027548 k( 225) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027548 k( 226) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027548 k( 227) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027548 k( 228) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027548 k( 229) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027548 k( 230) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027548 k( 231) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027548 k( 232) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027548 k( 233) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027548 k( 234) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027548 k( 235) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027548 k( 236) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027548 k( 237) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027548 k( 238) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027548 k( 239) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027548 k( 240) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027548 k( 241) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027548 k( 242) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027548 k( 243) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027548 k( 244) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027548 k( 245) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027548 k( 246) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027548 k( 247) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027548 k( 248) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027548 k( 249) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027548 k( 250) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027548 k( 251) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027548 k( 252) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027548 k( 253) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027548 k( 254) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027548 k( 255) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027548 k( 256) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027548 k( 257) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027548 k( 258) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027548 k( 259) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027548 k( 260) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027548 k( 261) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027548 k( 262) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027548 k( 263) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027548 k( 264) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027548 k( 265) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027548 k( 266) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027548 k( 267) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027548 k( 268) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027548 k( 269) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027548 k( 270) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027548 k( 271) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027548 k( 272) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027548 k( 273) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027548 k( 274) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027548 k( 275) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027548 k( 276) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027548 k( 277) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027548 k( 278) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027548 k( 279) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027548 k( 280) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027548 k( 281) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027548 k( 282) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027548 k( 283) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027548 k( 284) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027548 k( 285) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027548 k( 286) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027548 k( 287) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027548 k( 288) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027548 k( 289) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027548 k( 290) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027548 k( 291) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027548 k( 292) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027548 k( 293) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027548 k( 294) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027548 k( 295) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027548 k( 296) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027548 k( 297) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027548 k( 298) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027548 k( 299) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027548 k( 300) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027548 k( 301) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027548 k( 302) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027548 k( 303) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027548 k( 304) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027548 k( 305) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027548 k( 306) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027548 k( 307) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 308) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 309) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027548 k( 310) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027548 k( 311) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027548 k( 312) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027548 k( 313) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027548 k( 314) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027548 k( 315) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027548 k( 316) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027548 k( 317) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027548 k( 318) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027548 k( 319) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027548 k( 320) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027548 k( 321) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027548 k( 322) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027548 k( 323) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027548 k( 324) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027548 k( 325) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027548 k( 326) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027548 k( 327) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027548 k( 328) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027548 k( 329) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027548 k( 330) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027548 k( 331) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027548 k( 332) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027548 k( 333) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027548 k( 334) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027548 k( 335) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027548 k( 336) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027548 k( 337) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027548 k( 338) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027548 k( 339) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027548 k( 340) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027548 k( 341) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027548 k( 342) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027548 k( 343) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027548 k( 344) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027548 k( 345) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027548 k( 346) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027548 k( 347) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027548 k( 348) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027548 k( 349) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027548 k( 350) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027548 k( 351) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027548 k( 352) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027548 k( 353) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027548 k( 354) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027548 k( 355) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027548 k( 356) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027548 k( 357) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027548 k( 358) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027548 k( 359) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027548 k( 360) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027548 k( 361) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027548 k( 362) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027548 k( 363) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027548 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0092593 -0.0000000 0.0092593), wk = 0.0027548 k( 3) = ( 0.0185185 -0.0000000 0.0185185), wk = 0.0027548 k( 4) = ( 0.0277778 -0.0000000 0.0277778), wk = 0.0027548 k( 5) = ( 0.0370370 -0.0000000 0.0370370), wk = 0.0027548 k( 6) = ( 0.0462963 -0.0000000 0.0462963), wk = 0.0027548 k( 7) = ( 0.0555556 -0.0000000 0.0555556), wk = 0.0027548 k( 8) = ( 0.0648148 -0.0000000 0.0648148), wk = 0.0027548 k( 9) = ( 0.0740741 -0.0000000 0.0740741), wk = 0.0027548 k( 10) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0027548 k( 11) = ( 0.0925926 -0.0000000 0.0925926), wk = 0.0027548 k( 12) = ( 0.1018518 -0.0000000 0.1018519), wk = 0.0027548 k( 13) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0027548 k( 14) = ( 0.1203704 -0.0000000 0.1203704), wk = 0.0027548 k( 15) = ( 0.1296296 -0.0000000 0.1296296), wk = 0.0027548 k( 16) = ( 0.1388889 -0.0000000 0.1388889), wk = 0.0027548 k( 17) = ( 0.1481482 -0.0000000 0.1481482), wk = 0.0027548 k( 18) = ( 0.1574074 -0.0000000 0.1574074), wk = 0.0027548 k( 19) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0027548 k( 20) = ( 0.1759259 -0.0000000 0.1759259), wk = 0.0027548 k( 21) = ( 0.1851852 -0.0000000 0.1851852), wk = 0.0027548 k( 22) = ( 0.1944444 -0.0000000 0.1944444), wk = 0.0027548 k( 23) = ( 0.2037037 -0.0000000 0.2037037), wk = 0.0027548 k( 24) = ( 0.2129630 -0.0000000 0.2129630), wk = 0.0027548 k( 25) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0027548 k( 26) = ( 0.2314815 -0.0000000 0.2314815), wk = 0.0027548 k( 27) = ( 0.2407407 -0.0000000 0.2407407), wk = 0.0027548 k( 28) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0027548 k( 29) = ( 0.2592593 -0.0000000 0.2592593), wk = 0.0027548 k( 30) = ( 0.2685185 -0.0000000 0.2685185), wk = 0.0027548 k( 31) = ( 0.2777778 -0.0000000 0.2777778), wk = 0.0027548 k( 32) = ( 0.2870370 -0.0000000 0.2870370), wk = 0.0027548 k( 33) = ( 0.2962963 -0.0000000 0.2962963), wk = 0.0027548 k( 34) = ( 0.3055556 -0.0000000 0.3055556), wk = 0.0027548 k( 35) = ( 0.3148148 -0.0000000 0.3148148), wk = 0.0027548 k( 36) = ( 0.3240741 -0.0000000 0.3240741), wk = 0.0027548 k( 37) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0027548 k( 38) = ( 0.3425926 -0.0000000 0.3425926), wk = 0.0027548 k( 39) = ( 0.3518519 -0.0000000 0.3518519), wk = 0.0027548 k( 40) = ( 0.3611111 -0.0000000 0.3611111), wk = 0.0027548 k( 41) = ( 0.3703704 -0.0000000 0.3703704), wk = 0.0027548 k( 42) = ( 0.3796296 -0.0000000 0.3796296), wk = 0.0027548 k( 43) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0027548 k( 44) = ( 0.3981481 -0.0000000 0.3981481), wk = 0.0027548 k( 45) = ( 0.4074074 -0.0000000 0.4074074), wk = 0.0027548 k( 46) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0027548 k( 47) = ( 0.4259259 -0.0000000 0.4259259), wk = 0.0027548 k( 48) = ( 0.4351852 -0.0000000 0.4351852), wk = 0.0027548 k( 49) = ( 0.4444444 -0.0000000 0.4444444), wk = 0.0027548 k( 50) = ( 0.4537037 -0.0000000 0.4537037), wk = 0.0027548 k( 51) = ( 0.4629630 -0.0000000 0.4629630), wk = 0.0027548 k( 52) = ( 0.4722222 -0.0000000 0.4722222), wk = 0.0027548 k( 53) = ( 0.4814815 -0.0000000 0.4814815), wk = 0.0027548 k( 54) = ( 0.4907407 -0.0000000 0.4907407), wk = 0.0027548 k( 55) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027548 k( 56) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027548 k( 57) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0027548 k( 58) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0027548 k( 59) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0027548 k( 60) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0027548 k( 61) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0027548 k( 62) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0027548 k( 63) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0027548 k( 64) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0027548 k( 65) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0027548 k( 66) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0027548 k( 67) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0027548 k( 68) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0027548 k( 69) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0027548 k( 70) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0027548 k( 71) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0027548 k( 72) = ( 0.5000000 0.1481481 0.6481482), wk = 0.0027548 k( 73) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0027548 k( 74) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0027548 k( 75) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0027548 k( 76) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0027548 k( 77) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0027548 k( 78) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0027548 k( 79) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0027548 k( 80) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0027548 k( 81) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0027548 k( 82) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0027548 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 84) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 85) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027548 k( 86) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027548 k( 87) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027548 k( 88) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027548 k( 89) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027548 k( 90) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027548 k( 91) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027548 k( 92) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027548 k( 93) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027548 k( 94) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027548 k( 95) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027548 k( 96) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027548 k( 97) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027548 k( 98) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027548 k( 99) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027548 k( 100) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027548 k( 101) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027548 k( 102) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027548 k( 103) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027548 k( 104) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027548 k( 105) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027548 k( 106) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027548 k( 107) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027548 k( 108) = ( 0.3556034 0.3556035 0.7112069), wk = 0.0027548 k( 109) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027548 k( 110) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027548 k( 111) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027548 k( 112) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027548 k( 113) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027548 k( 114) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027548 k( 115) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027548 k( 116) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027548 k( 117) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027548 k( 118) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027548 k( 119) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027548 k( 120) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027548 k( 121) = ( 0.2715517 0.2715517 0.5431035), wk = 0.0027548 k( 122) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027548 k( 123) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027548 k( 124) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027548 k( 125) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027548 k( 126) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027548 k( 127) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027548 k( 128) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027548 k( 129) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027548 k( 130) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027548 k( 131) = ( 0.2068966 0.2068966 0.4137931), wk = 0.0027548 k( 132) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027548 k( 133) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027548 k( 134) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027548 k( 135) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027548 k( 136) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027548 k( 137) = ( 0.1681034 0.1681034 0.3362069), wk = 0.0027548 k( 138) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027548 k( 139) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027548 k( 140) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027548 k( 141) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027548 k( 142) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027548 k( 143) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027548 k( 144) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027548 k( 145) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027548 k( 146) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027548 k( 147) = ( 0.1034483 0.1034483 0.2068966), wk = 0.0027548 k( 148) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027548 k( 149) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027548 k( 150) = ( 0.0840517 0.0840517 0.1681034), wk = 0.0027548 k( 151) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027548 k( 152) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027548 k( 153) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027548 k( 154) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027548 k( 155) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027548 k( 156) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027548 k( 157) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027548 k( 158) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027548 k( 159) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027548 k( 160) = ( 0.0193965 0.0193965 0.0387931), wk = 0.0027548 k( 161) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027548 k( 162) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027548 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 165) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0027548 k( 166) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0027548 k( 167) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0027548 k( 168) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0027548 k( 169) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0027548 k( 170) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0027548 k( 171) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0027548 k( 172) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0027548 k( 173) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0027548 k( 174) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0027548 k( 175) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0027548 k( 176) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0027548 k( 177) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0027548 k( 178) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0027548 k( 179) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0027548 k( 180) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0027548 k( 181) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0027548 k( 182) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0027548 k( 183) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0027548 k( 184) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0027548 k( 185) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0027548 k( 186) = ( 0.2340425 0.2340426 0.2340425), wk = 0.0027548 k( 187) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0027548 k( 188) = ( 0.2553191 0.2553191 0.2553192), wk = 0.0027548 k( 189) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0027548 k( 190) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0027548 k( 191) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0027548 k( 192) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0027548 k( 193) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0027548 k( 194) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0027548 k( 195) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0027548 k( 196) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0027548 k( 197) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0027548 k( 198) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0027548 k( 199) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0027548 k( 200) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0027548 k( 201) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0027548 k( 202) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0027548 k( 203) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0027548 k( 204) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0027548 k( 205) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0027548 k( 206) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0027548 k( 207) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0027548 k( 208) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0027548 k( 209) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0027548 k( 210) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0027548 k( 211) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 212) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 213) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027548 k( 214) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027548 k( 215) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027548 k( 216) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027548 k( 217) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027548 k( 218) = ( 0.5220588 0.4558823 0.5220588), wk = 0.0027548 k( 219) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027548 k( 220) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027548 k( 221) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027548 k( 222) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027548 k( 223) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027548 k( 224) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027548 k( 225) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027548 k( 226) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027548 k( 227) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027548 k( 228) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027548 k( 229) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027548 k( 230) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027548 k( 231) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027548 k( 232) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027548 k( 233) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027548 k( 234) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027548 k( 235) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027548 k( 236) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027548 k( 237) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027548 k( 238) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027548 k( 239) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027548 k( 240) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027548 k( 241) = ( 0.6066177 0.2867647 0.6066177), wk = 0.0027548 k( 242) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027548 k( 243) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027548 k( 244) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027548 k( 245) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027548 k( 246) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027548 k( 247) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027548 k( 248) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027548 k( 249) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027548 k( 250) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027548 k( 251) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027548 k( 252) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027548 k( 253) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027548 k( 254) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027548 k( 255) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027548 k( 256) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027548 k( 257) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027548 k( 258) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027548 k( 259) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027548 k( 260) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027548 k( 261) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027548 k( 262) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027548 k( 263) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027548 k( 264) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027548 k( 265) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027548 k( 266) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027548 k( 267) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 268) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 269) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027548 k( 270) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027548 k( 271) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027548 k( 272) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027548 k( 273) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027548 k( 274) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027548 k( 275) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027548 k( 276) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027548 k( 277) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027548 k( 278) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027548 k( 279) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027548 k( 280) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027548 k( 281) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027548 k( 282) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027548 k( 283) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027548 k( 284) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027548 k( 285) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027548 k( 286) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027548 k( 287) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027548 k( 288) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027548 k( 289) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027548 k( 290) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027548 k( 291) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027548 k( 292) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027548 k( 293) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027548 k( 294) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027548 k( 295) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027548 k( 296) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027548 k( 297) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027548 k( 298) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027548 k( 299) = ( 0.5000000 0.4487179 0.5512820), wk = 0.0027548 k( 300) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027548 k( 301) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027548 k( 302) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027548 k( 303) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027548 k( 304) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027548 k( 305) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027548 k( 306) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027548 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 308) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 309) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027548 k( 310) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027548 k( 311) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027548 k( 312) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027548 k( 313) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027548 k( 314) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027548 k( 315) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027548 k( 316) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027548 k( 317) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027548 k( 318) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027548 k( 319) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027548 k( 320) = ( 0.4558823 0.4558824 0.5882353), wk = 0.0027548 k( 321) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027548 k( 322) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027548 k( 323) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027548 k( 324) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027548 k( 325) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027548 k( 326) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027548 k( 327) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027548 k( 328) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027548 k( 329) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027548 k( 330) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027548 k( 331) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027548 k( 332) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027548 k( 333) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027548 k( 334) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027548 k( 335) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027548 k( 336) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027548 k( 337) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027548 k( 338) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027548 k( 339) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027548 k( 340) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027548 k( 341) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027548 k( 342) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027548 k( 343) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027548 k( 344) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027548 k( 345) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027548 k( 346) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027548 k( 347) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027548 k( 348) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027548 k( 349) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027548 k( 350) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027548 k( 351) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027548 k( 352) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027548 k( 353) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027548 k( 354) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027548 k( 355) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027548 k( 356) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027548 k( 357) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027548 k( 358) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027548 k( 359) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027548 k( 360) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027548 k( 361) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027548 k( 362) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027548 k( 363) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027548 Dense grid: 90777 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 11311 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 66, 26) NL pseudopotentials 0.03 Mb ( 33, 68) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1893) G-vector shells 0.00 Mb ( 547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 66, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./CdS.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.8 secs Computing kpt #: 2 total cpu time spent up to now is 42.1 secs Computing kpt #: 3 total cpu time spent up to now is 42.4 secs Computing kpt #: 4 total cpu time spent up to now is 42.7 secs Computing kpt #: 5 total cpu time spent up to now is 43.0 secs Computing kpt #: 6 total cpu time spent up to now is 43.4 secs Computing kpt #: 7 total cpu time spent up to now is 43.7 secs Computing kpt #: 8 total cpu time spent up to now is 44.0 secs Computing kpt #: 9 total cpu time spent up to now is 44.3 secs Computing kpt #: 10 total cpu time spent up to now is 44.6 secs Computing kpt #: 11 total cpu time spent up to now is 44.9 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 45.5 secs Computing kpt #: 14 total cpu time spent up to now is 45.8 secs Computing kpt #: 15 total cpu time spent up to now is 46.1 secs Computing kpt #: 16 total cpu time spent up to now is 46.5 secs Computing kpt #: 17 total cpu time spent up to now is 46.8 secs Computing kpt #: 18 total cpu time spent up to now is 47.1 secs Computing kpt #: 19 total cpu time spent up to now is 47.5 secs Computing kpt #: 20 total cpu time spent up to now is 47.9 secs Computing kpt #: 21 total cpu time spent up to now is 48.2 secs Computing kpt #: 22 total cpu time spent up to now is 48.6 secs Computing kpt #: 23 total cpu time spent up to now is 49.0 secs Computing kpt #: 24 total cpu time spent up to now is 49.4 secs Computing kpt #: 25 total cpu time spent up to now is 49.8 secs Computing kpt #: 26 total cpu time spent up to now is 50.2 secs Computing kpt #: 27 total cpu time spent up to now is 50.6 secs Computing kpt #: 28 total cpu time spent up to now is 51.1 secs Computing kpt #: 29 total cpu time spent up to now is 51.6 secs Computing kpt #: 30 total cpu time spent up to now is 52.1 secs Computing kpt #: 31 total cpu time spent up to now is 52.5 secs Computing kpt #: 32 total cpu time spent up to now is 53.0 secs Computing kpt #: 33 total cpu time spent up to now is 53.5 secs Computing kpt #: 34 total cpu time spent up to now is 53.9 secs Computing kpt #: 35 total cpu time spent up to now is 54.4 secs Computing kpt #: 36 total cpu time spent up to now is 54.9 secs Computing kpt #: 37 total cpu time spent up to now is 55.3 secs Computing kpt #: 38 total cpu time spent up to now is 56.0 secs Computing kpt #: 39 total cpu time spent up to now is 56.6 secs Computing kpt #: 40 total cpu time spent up to now is 57.2 secs Computing kpt #: 41 total cpu time spent up to now is 57.7 secs Computing kpt #: 42 total cpu time spent up to now is 58.2 secs Computing kpt #: 43 total cpu time spent up to now is 58.7 secs Computing kpt #: 44 total cpu time spent up to now is 59.4 secs Computing kpt #: 45 total cpu time spent up to now is 59.9 secs Computing kpt #: 46 total cpu time spent up to now is 60.4 secs Computing kpt #: 47 total cpu time spent up to now is 61.0 secs Computing kpt #: 48 total cpu time spent up to now is 61.6 secs Computing kpt #: 49 total cpu time spent up to now is 62.2 secs Computing kpt #: 50 total cpu time spent up to now is 63.0 secs Computing kpt #: 51 total cpu time spent up to now is 63.6 secs Computing kpt #: 52 total cpu time spent up to now is 64.1 secs Computing kpt #: 53 total cpu time spent up to now is 64.6 secs Computing kpt #: 54 total cpu time spent up to now is 65.1 secs Computing kpt #: 55 total cpu time spent up to now is 65.6 secs Computing kpt #: 56 total cpu time spent up to now is 66.1 secs Computing kpt #: 57 total cpu time spent up to now is 66.6 secs Computing kpt #: 58 total cpu time spent up to now is 67.1 secs Computing kpt #: 59 total cpu time spent up to now is 67.6 secs Computing kpt #: 60 total cpu time spent up to now is 68.4 secs Computing kpt #: 61 total cpu time spent up to now is 69.0 secs Computing kpt #: 62 total cpu time spent up to now is 69.6 secs Computing kpt #: 63 total cpu time spent up to now is 70.1 secs Computing kpt #: 64 total cpu time spent up to now is 70.6 secs Computing kpt #: 65 total cpu time spent up to now is 71.2 secs Computing kpt #: 66 total cpu time spent up to now is 71.8 secs Computing kpt #: 67 total cpu time spent up to now is 72.3 secs Computing kpt #: 68 total cpu time spent up to now is 72.7 secs Computing kpt #: 69 total cpu time spent up to now is 73.2 secs Computing kpt #: 70 total cpu time spent up to now is 73.7 secs Computing kpt #: 71 total cpu time spent up to now is 74.3 secs Computing kpt #: 72 total cpu time spent up to now is 75.2 secs Computing kpt #: 73 total cpu time spent up to now is 76.0 secs Computing kpt #: 74 total cpu time spent up to now is 76.7 secs Computing kpt #: 75 total cpu time spent up to now is 77.3 secs Computing kpt #: 76 total cpu time spent up to now is 78.0 secs Computing kpt #: 77 total cpu time spent up to now is 78.6 secs Computing kpt #: 78 total cpu time spent up to now is 79.6 secs Computing kpt #: 79 total cpu time spent up to now is 80.6 secs Computing kpt #: 80 total cpu time spent up to now is 82.0 secs Computing kpt #: 81 total cpu time spent up to now is 83.1 secs Computing kpt #: 82 total cpu time spent up to now is 84.1 secs Computing kpt #: 83 total cpu time spent up to now is 85.0 secs Computing kpt #: 84 total cpu time spent up to now is 85.5 secs Computing kpt #: 85 total cpu time spent up to now is 86.0 secs Computing kpt #: 86 total cpu time spent up to now is 86.5 secs Computing kpt #: 87 total cpu time spent up to now is 87.1 secs Computing kpt #: 88 total cpu time spent up to now is 88.1 secs Computing kpt #: 89 total cpu time spent up to now is 88.8 secs Computing kpt #: 90 total cpu time spent up to now is 89.4 secs Computing kpt #: 91 total cpu time spent up to now is 89.8 secs Computing kpt #: 92 total cpu time spent up to now is 90.2 secs Computing kpt #: 93 total cpu time spent up to now is 90.7 secs Computing kpt #: 94 total cpu time spent up to now is 91.1 secs Computing kpt #: 95 total cpu time spent up to now is 91.5 secs Computing kpt #: 96 total cpu time spent up to now is 91.9 secs Computing kpt #: 97 total cpu time spent up to now is 92.4 secs Computing kpt #: 98 total cpu time spent up to now is 92.8 secs Computing kpt #: 99 total cpu time spent up to now is 93.5 secs Computing kpt #: 100 total cpu time spent up to now is 94.2 secs Computing kpt #: 101 total cpu time spent up to now is 94.9 secs Computing kpt #: 102 total cpu time spent up to now is 95.4 secs Computing kpt #: 103 total cpu time spent up to now is 96.1 secs Computing kpt #: 104 total cpu time spent up to now is 97.0 secs Computing kpt #: 105 total cpu time spent up to now is 97.4 secs Computing kpt #: 106 total cpu time spent up to now is 98.0 secs Computing kpt #: 107 total cpu time spent up to now is 98.7 secs Computing kpt #: 108 total cpu time spent up to now is 99.4 secs Computing kpt #: 109 total cpu time spent up to now is 99.9 secs Computing kpt #: 110 total cpu time spent up to now is 100.5 secs Computing kpt #: 111 total cpu time spent up to now is 101.0 secs Computing kpt #: 112 total cpu time spent up to now is 101.5 secs Computing kpt #: 113 total cpu time spent up to now is 102.6 secs Computing kpt #: 114 total cpu time spent up to now is 103.7 secs Computing kpt #: 115 total cpu time spent up to now is 104.8 secs Computing kpt #: 116 total cpu time spent up to now is 105.7 secs Computing kpt #: 117 total cpu time spent up to now is 106.6 secs Computing kpt #: 118 total cpu time spent up to now is 107.2 secs Computing kpt #: 119 total cpu time spent up to now is 108.0 secs Computing kpt #: 120 total cpu time spent up to now is 108.5 secs Computing kpt #: 121 total cpu time spent up to now is 108.9 secs Computing kpt #: 122 total cpu time spent up to now is 109.3 secs Computing kpt #: 123 total cpu time spent up to now is 109.9 secs Computing kpt #: 124 total cpu time spent up to now is 110.9 secs Computing kpt #: 125 total cpu time spent up to now is 111.5 secs Computing kpt #: 126 total cpu time spent up to now is 112.1 secs Computing kpt #: 127 total cpu time spent up to now is 112.6 secs Computing kpt #: 128 total cpu time spent up to now is 113.4 secs Computing kpt #: 129 total cpu time spent up to now is 113.9 secs Computing kpt #: 130 total cpu time spent up to now is 114.3 secs Computing kpt #: 131 total cpu time spent up to now is 114.6 secs Computing kpt #: 132 total cpu time spent up to now is 115.0 secs Computing kpt #: 133 total cpu time spent up to now is 115.6 secs Computing kpt #: 134 total cpu time spent up to now is 116.1 secs Computing kpt #: 135 total cpu time spent up to now is 116.5 secs Computing kpt #: 136 total cpu time spent up to now is 117.1 secs Computing kpt #: 137 total cpu time spent up to now is 117.4 secs Computing kpt #: 138 total cpu time spent up to now is 117.7 secs Computing kpt #: 139 total cpu time spent up to now is 118.0 secs Computing kpt #: 140 total cpu time spent up to now is 118.3 secs Computing kpt #: 141 total cpu time spent up to now is 119.0 secs Computing kpt #: 142 total cpu time spent up to now is 119.3 secs Computing kpt #: 143 total cpu time spent up to now is 119.6 secs Computing kpt #: 144 total cpu time spent up to now is 120.0 secs Computing kpt #: 145 total cpu time spent up to now is 120.6 secs Computing kpt #: 146 total cpu time spent up to now is 121.0 secs Computing kpt #: 147 total cpu time spent up to now is 122.6 secs Computing kpt #: 148 total cpu time spent up to now is 124.1 secs Computing kpt #: 149 total cpu time spent up to now is 125.6 secs Computing kpt #: 150 total cpu time spent up to now is 126.2 secs Computing kpt #: 151 total cpu time spent up to now is 126.6 secs Computing kpt #: 152 total cpu time spent up to now is 127.0 secs Computing kpt #: 153 total cpu time spent up to now is 127.8 secs Computing kpt #: 154 total cpu time spent up to now is 128.2 secs Computing kpt #: 155 total cpu time spent up to now is 128.5 secs Computing kpt #: 156 total cpu time spent up to now is 128.8 secs Computing kpt #: 157 total cpu time spent up to now is 129.1 secs Computing kpt #: 158 total cpu time spent up to now is 129.9 secs Computing kpt #: 159 total cpu time spent up to now is 130.2 secs Computing kpt #: 160 total cpu time spent up to now is 130.5 secs Computing kpt #: 161 total cpu time spent up to now is 130.9 secs Computing kpt #: 162 total cpu time spent up to now is 131.4 secs Computing kpt #: 163 total cpu time spent up to now is 132.2 secs Computing kpt #: 164 total cpu time spent up to now is 132.8 secs Computing kpt #: 165 total cpu time spent up to now is 133.7 secs Computing kpt #: 166 total cpu time spent up to now is 134.1 secs Computing kpt #: 167 total cpu time spent up to now is 134.4 secs Computing kpt #: 168 total cpu time spent up to now is 134.7 secs Computing kpt #: 169 total cpu time spent up to now is 135.3 secs Computing kpt #: 170 total cpu time spent up to now is 135.6 secs Computing kpt #: 171 total cpu time spent up to now is 135.9 secs Computing kpt #: 172 total cpu time spent up to now is 136.3 secs Computing kpt #: 173 total cpu time spent up to now is 136.6 secs Computing kpt #: 174 total cpu time spent up to now is 137.3 secs Computing kpt #: 175 total cpu time spent up to now is 137.6 secs Computing kpt #: 176 total cpu time spent up to now is 138.0 secs Computing kpt #: 177 total cpu time spent up to now is 138.8 secs Computing kpt #: 178 total cpu time spent up to now is 139.5 secs Computing kpt #: 179 total cpu time spent up to now is 140.3 secs Computing kpt #: 180 total cpu time spent up to now is 141.2 secs Computing kpt #: 181 total cpu time spent up to now is 142.7 secs Computing kpt #: 182 total cpu time spent up to now is 143.4 secs Computing kpt #: 183 total cpu time spent up to now is 143.8 secs Computing kpt #: 184 total cpu time spent up to now is 144.3 secs Computing kpt #: 185 total cpu time spent up to now is 144.8 secs Computing kpt #: 186 total cpu time spent up to now is 145.4 secs Computing kpt #: 187 total cpu time spent up to now is 146.1 secs Computing kpt #: 188 total cpu time spent up to now is 146.9 secs Computing kpt #: 189 total cpu time spent up to now is 147.5 secs Computing kpt #: 190 total cpu time spent up to now is 147.9 secs Computing kpt #: 191 total cpu time spent up to now is 148.5 secs Computing kpt #: 192 total cpu time spent up to now is 149.1 secs Computing kpt #: 193 total cpu time spent up to now is 149.4 secs Computing kpt #: 194 total cpu time spent up to now is 149.7 secs Computing kpt #: 195 total cpu time spent up to now is 150.0 secs Computing kpt #: 196 total cpu time spent up to now is 150.3 secs Computing kpt #: 197 total cpu time spent up to now is 150.7 secs Computing kpt #: 198 total cpu time spent up to now is 151.0 secs Computing kpt #: 199 total cpu time spent up to now is 151.3 secs Computing kpt #: 200 total cpu time spent up to now is 151.6 secs Computing kpt #: 201 total cpu time spent up to now is 151.9 secs Computing kpt #: 202 total cpu time spent up to now is 152.2 secs Computing kpt #: 203 total cpu time spent up to now is 152.5 secs Computing kpt #: 204 total cpu time spent up to now is 152.8 secs Computing kpt #: 205 total cpu time spent up to now is 153.1 secs Computing kpt #: 206 total cpu time spent up to now is 153.5 secs Computing kpt #: 207 total cpu time spent up to now is 153.8 secs Computing kpt #: 208 total cpu time spent up to now is 154.2 secs Computing kpt #: 209 total cpu time spent up to now is 155.0 secs Computing kpt #: 210 total cpu time spent up to now is 155.4 secs Computing kpt #: 211 total cpu time spent up to now is 155.8 secs Computing kpt #: 212 total cpu time spent up to now is 156.2 secs Computing kpt #: 213 total cpu time spent up to now is 156.7 secs Computing kpt #: 214 total cpu time spent up to now is 157.3 secs Computing kpt #: 215 total cpu time spent up to now is 158.1 secs Computing kpt #: 216 total cpu time spent up to now is 158.5 secs Computing kpt #: 217 total cpu time spent up to now is 159.3 secs Computing kpt #: 218 total cpu time spent up to now is 160.1 secs Computing kpt #: 219 total cpu time spent up to now is 160.9 secs Computing kpt #: 220 total cpu time spent up to now is 161.8 secs Computing kpt #: 221 total cpu time spent up to now is 162.7 secs Computing kpt #: 222 total cpu time spent up to now is 163.3 secs Computing kpt #: 223 total cpu time spent up to now is 164.6 secs Computing kpt #: 224 total cpu time spent up to now is 165.0 secs Computing kpt #: 225 total cpu time spent up to now is 165.6 secs Computing kpt #: 226 total cpu time spent up to now is 166.0 secs Computing kpt #: 227 total cpu time spent up to now is 166.4 secs Computing kpt #: 228 total cpu time spent up to now is 167.2 secs Computing kpt #: 229 total cpu time spent up to now is 167.7 secs Computing kpt #: 230 total cpu time spent up to now is 168.3 secs Computing kpt #: 231 total cpu time spent up to now is 168.7 secs Computing kpt #: 232 total cpu time spent up to now is 169.0 secs Computing kpt #: 233 total cpu time spent up to now is 169.4 secs Computing kpt #: 234 total cpu time spent up to now is 169.8 secs Computing kpt #: 235 total cpu time spent up to now is 170.2 secs Computing kpt #: 236 total cpu time spent up to now is 170.6 secs Computing kpt #: 237 total cpu time spent up to now is 171.0 secs Computing kpt #: 238 total cpu time spent up to now is 171.4 secs Computing kpt #: 239 total cpu time spent up to now is 171.8 secs Computing kpt #: 240 total cpu time spent up to now is 172.5 secs Computing kpt #: 241 total cpu time spent up to now is 172.9 secs Computing kpt #: 242 total cpu time spent up to now is 173.6 secs Computing kpt #: 243 total cpu time spent up to now is 174.4 secs Computing kpt #: 244 total cpu time spent up to now is 175.1 secs Computing kpt #: 245 total cpu time spent up to now is 176.4 secs Computing kpt #: 246 total cpu time spent up to now is 177.8 secs Computing kpt #: 247 total cpu time spent up to now is 179.3 secs Computing kpt #: 248 total cpu time spent up to now is 180.2 secs Computing kpt #: 249 total cpu time spent up to now is 180.9 secs Computing kpt #: 250 total cpu time spent up to now is 181.4 secs Computing kpt #: 251 total cpu time spent up to now is 181.8 secs Computing kpt #: 252 total cpu time spent up to now is 182.3 secs Computing kpt #: 253 total cpu time spent up to now is 182.7 secs Computing kpt #: 254 total cpu time spent up to now is 183.2 secs Computing kpt #: 255 total cpu time spent up to now is 183.9 secs Computing kpt #: 256 total cpu time spent up to now is 184.5 secs Computing kpt #: 257 total cpu time spent up to now is 185.0 secs Computing kpt #: 258 total cpu time spent up to now is 185.7 secs Computing kpt #: 259 total cpu time spent up to now is 186.2 secs Computing kpt #: 260 total cpu time spent up to now is 186.8 secs Computing kpt #: 261 total cpu time spent up to now is 187.2 secs Computing kpt #: 262 total cpu time spent up to now is 187.7 secs Computing kpt #: 263 total cpu time spent up to now is 188.2 secs Computing kpt #: 264 total cpu time spent up to now is 189.1 secs Computing kpt #: 265 total cpu time spent up to now is 189.5 secs Computing kpt #: 266 total cpu time spent up to now is 190.0 secs Computing kpt #: 267 total cpu time spent up to now is 190.3 secs Computing kpt #: 268 total cpu time spent up to now is 190.7 secs Computing kpt #: 269 total cpu time spent up to now is 191.1 secs Computing kpt #: 270 total cpu time spent up to now is 191.4 secs Computing kpt #: 271 total cpu time spent up to now is 191.8 secs Computing kpt #: 272 total cpu time spent up to now is 192.2 secs Computing kpt #: 273 total cpu time spent up to now is 192.6 secs Computing kpt #: 274 total cpu time spent up to now is 193.0 secs Computing kpt #: 275 total cpu time spent up to now is 193.7 secs Computing kpt #: 276 total cpu time spent up to now is 194.2 secs Computing kpt #: 277 total cpu time spent up to now is 194.6 secs Computing kpt #: 278 total cpu time spent up to now is 195.1 secs Computing kpt #: 279 total cpu time spent up to now is 195.6 secs Computing kpt #: 280 total cpu time spent up to now is 196.1 secs Computing kpt #: 281 total cpu time spent up to now is 196.5 secs Computing kpt #: 282 total cpu time spent up to now is 197.2 secs Computing kpt #: 283 total cpu time spent up to now is 197.7 secs Computing kpt #: 284 total cpu time spent up to now is 198.8 secs Computing kpt #: 285 total cpu time spent up to now is 200.0 secs Computing kpt #: 286 total cpu time spent up to now is 201.1 secs Computing kpt #: 287 total cpu time spent up to now is 202.7 secs Computing kpt #: 288 total cpu time spent up to now is 203.2 secs Computing kpt #: 289 total cpu time spent up to now is 203.6 secs Computing kpt #: 290 total cpu time spent up to now is 204.0 secs Computing kpt #: 291 total cpu time spent up to now is 204.3 secs Computing kpt #: 292 total cpu time spent up to now is 204.7 secs Computing kpt #: 293 total cpu time spent up to now is 205.0 secs Computing kpt #: 294 total cpu time spent up to now is 205.4 secs Computing kpt #: 295 total cpu time spent up to now is 205.7 secs Computing kpt #: 296 total cpu time spent up to now is 206.0 secs Computing kpt #: 297 total cpu time spent up to now is 206.3 secs Computing kpt #: 298 total cpu time spent up to now is 206.7 secs Computing kpt #: 299 total cpu time spent up to now is 207.0 secs Computing kpt #: 300 total cpu time spent up to now is 207.3 secs Computing kpt #: 301 total cpu time spent up to now is 207.6 secs Computing kpt #: 302 total cpu time spent up to now is 208.5 secs Computing kpt #: 303 total cpu time spent up to now is 209.5 secs Computing kpt #: 304 total cpu time spent up to now is 210.1 secs Computing kpt #: 305 total cpu time spent up to now is 210.5 secs Computing kpt #: 306 total cpu time spent up to now is 211.3 secs Computing kpt #: 307 total cpu time spent up to now is 212.8 secs Computing kpt #: 308 total cpu time spent up to now is 213.1 secs Computing kpt #: 309 total cpu time spent up to now is 213.5 secs Computing kpt #: 310 total cpu time spent up to now is 213.8 secs Computing kpt #: 311 total cpu time spent up to now is 214.1 secs Computing kpt #: 312 total cpu time spent up to now is 214.5 secs Computing kpt #: 313 total cpu time spent up to now is 214.8 secs Computing kpt #: 314 total cpu time spent up to now is 215.2 secs Computing kpt #: 315 total cpu time spent up to now is 215.5 secs Computing kpt #: 316 total cpu time spent up to now is 215.9 secs Computing kpt #: 317 total cpu time spent up to now is 216.2 secs Computing kpt #: 318 total cpu time spent up to now is 216.6 secs Computing kpt #: 319 total cpu time spent up to now is 216.9 secs Computing kpt #: 320 total cpu time spent up to now is 217.3 secs Computing kpt #: 321 total cpu time spent up to now is 217.6 secs Computing kpt #: 322 total cpu time spent up to now is 218.0 secs Computing kpt #: 323 total cpu time spent up to now is 218.3 secs Computing kpt #: 324 total cpu time spent up to now is 218.9 secs Computing kpt #: 325 total cpu time spent up to now is 219.7 secs Computing kpt #: 326 total cpu time spent up to now is 220.7 secs Computing kpt #: 327 total cpu time spent up to now is 222.5 secs Computing kpt #: 328 total cpu time spent up to now is 222.9 secs Computing kpt #: 329 total cpu time spent up to now is 223.3 secs Computing kpt #: 330 total cpu time spent up to now is 223.7 secs Computing kpt #: 331 total cpu time spent up to now is 224.1 secs Computing kpt #: 332 total cpu time spent up to now is 224.5 secs Computing kpt #: 333 total cpu time spent up to now is 224.9 secs Computing kpt #: 334 total cpu time spent up to now is 225.3 secs Computing kpt #: 335 total cpu time spent up to now is 225.7 secs Computing kpt #: 336 total cpu time spent up to now is 226.4 secs Computing kpt #: 337 total cpu time spent up to now is 227.1 secs Computing kpt #: 338 total cpu time spent up to now is 227.7 secs Computing kpt #: 339 total cpu time spent up to now is 228.3 secs Computing kpt #: 340 total cpu time spent up to now is 229.3 secs Computing kpt #: 341 total cpu time spent up to now is 230.1 secs Computing kpt #: 342 total cpu time spent up to now is 231.6 secs Computing kpt #: 343 total cpu time spent up to now is 232.8 secs Computing kpt #: 344 total cpu time spent up to now is 233.4 secs Computing kpt #: 345 total cpu time spent up to now is 234.0 secs Computing kpt #: 346 total cpu time spent up to now is 234.5 secs Computing kpt #: 347 total cpu time spent up to now is 234.9 secs Computing kpt #: 348 total cpu time spent up to now is 235.4 secs Computing kpt #: 349 total cpu time spent up to now is 235.9 secs Computing kpt #: 350 total cpu time spent up to now is 236.4 secs Computing kpt #: 351 total cpu time spent up to now is 236.9 secs Computing kpt #: 352 total cpu time spent up to now is 237.5 secs Computing kpt #: 353 total cpu time spent up to now is 238.2 secs Computing kpt #: 354 total cpu time spent up to now is 238.9 secs Computing kpt #: 355 total cpu time spent up to now is 240.1 secs Computing kpt #: 356 total cpu time spent up to now is 240.7 secs Computing kpt #: 357 total cpu time spent up to now is 241.5 secs Computing kpt #: 358 total cpu time spent up to now is 242.3 secs Computing kpt #: 359 total cpu time spent up to now is 243.1 secs Computing kpt #: 360 total cpu time spent up to now is 243.7 secs Computing kpt #: 361 total cpu time spent up to now is 246.0 secs Computing kpt #: 362 total cpu time spent up to now is 247.4 secs Computing kpt #: 363 total cpu time spent up to now is 248.1 secs ethr = 5.56E-11, avg # of iterations = 26.4 total cpu time spent up to now is 248.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1411 PWs) bands (ev): -6.7225 -6.7225 -2.3155 -2.3155 -2.3155 -2.3155 -1.8202 -1.8202 -1.4334 -1.4334 -1.4334 -1.4334 5.6681 5.6681 5.7110 5.7110 5.7110 5.7110 6.8610 6.8610 11.9293 11.9293 12.3493 12.3493 12.3493 12.3493 k = 0.0093-0.0053 0.0076 ( 1411 PWs) bands (ev): -6.7220 -6.7220 -2.3164 -2.3164 -2.3142 -2.3142 -1.8199 -1.8199 -1.4348 -1.4348 -1.4319 -1.4319 5.6627 5.6627 5.7030 5.7030 5.7090 5.7090 6.8730 6.8730 11.9298 11.9298 12.3469 12.3469 12.3519 12.3519 k = 0.0185-0.0107 0.0151 ( 1415 PWs) bands (ev): -6.7206 -6.7206 -2.3169 -2.3169 -2.3125 -2.3125 -1.8192 -1.8192 -1.4363 -1.4363 -1.4304 -1.4304 5.6414 5.6414 5.6860 5.6860 5.7029 5.7029 6.9077 6.9077 11.9308 11.9308 12.3400 12.3400 12.3596 12.3596 k = 0.0278-0.0160 0.0227 ( 1427 PWs) bands (ev): -6.7182 -6.7182 -2.3170 -2.3170 -2.3105 -2.3105 -1.8180 -1.8180 -1.4377 -1.4377 -1.4288 -1.4288 5.5972 5.5972 5.6699 5.6699 5.6927 5.6927 6.9618 6.9618 11.9314 11.9314 12.3301 12.3301 12.3725 12.3725 k = 0.0370-0.0214 0.0302 ( 1427 PWs) bands (ev): -6.7148 -6.7148 -2.3167 -2.3167 -2.3079 -2.3079 -1.8163 -1.8163 -1.4391 -1.4391 -1.4271 -1.4271 5.5353 5.5353 5.6538 5.6538 5.6785 5.6785 7.0313 7.0313 11.9298 11.9298 12.3191 12.3191 12.3905 12.3905 k = 0.0463-0.0267 0.0378 ( 1427 PWs) bands (ev): -6.7105 -6.7105 -2.3161 -2.3161 -2.3049 -2.3049 -1.8141 -1.8141 -1.4405 -1.4405 -1.4252 -1.4252 5.4617 5.4617 5.6353 5.6353 5.6605 5.6605 7.1124 7.1124 11.9234 11.9234 12.3103 12.3103 12.4136 12.4136 k = 0.0556-0.0321 0.0454 ( 1427 PWs) bands (ev): -6.7053 -6.7053 -2.3150 -2.3150 -2.3015 -2.3015 -1.8114 -1.8114 -1.4419 -1.4419 -1.4233 -1.4233 5.3802 5.3802 5.6136 5.6136 5.6387 5.6387 7.2023 7.2023 11.9093 11.9093 12.3070 12.3070 12.4415 12.4415 k = 0.0648-0.0374 0.0529 ( 1419 PWs) bands (ev): -6.6992 -6.6992 -2.3135 -2.3135 -2.2976 -2.2976 -1.8081 -1.8081 -1.4433 -1.4433 -1.4211 -1.4211 5.2931 5.2931 5.5887 5.5887 5.6133 5.6133 7.2987 7.2987 11.8850 11.8850 12.3124 12.3124 12.4743 12.4743 k = 0.0741-0.0428 0.0605 ( 1419 PWs) bands (ev): -6.6921 -6.6921 -2.3118 -2.3118 -2.2932 -2.2932 -1.8044 -1.8044 -1.4448 -1.4448 -1.4189 -1.4189 5.2021 5.2021 5.5606 5.5606 5.5845 5.5845 7.3999 7.3999 11.8496 11.8496 12.3279 12.3279 12.5118 12.5118 k = 0.0833-0.0481 0.0680 ( 1419 PWs) bands (ev): -6.6842 -6.6842 -2.3096 -2.3096 -2.2884 -2.2884 -1.8003 -1.8003 -1.4463 -1.4463 -1.4164 -1.4164 5.1085 5.1085 5.5293 5.5293 5.5525 5.5525 7.5047 7.5047 11.8039 11.8039 12.3535 12.3535 12.5539 12.5539 k = 0.0926-0.0535 0.0756 ( 1419 PWs) bands (ev): -6.6755 -6.6755 -2.3072 -2.3072 -2.2831 -2.2831 -1.7956 -1.7956 -1.4478 -1.4478 -1.4138 -1.4138 5.0130 5.0130 5.4950 5.4950 5.5174 5.5174 7.6121 7.6121 11.7493 11.7493 12.3883 12.3883 12.6005 12.6005 k = 0.1019-0.0588 0.0832 ( 1419 PWs) bands (ev): -6.6660 -6.6660 -2.3044 -2.3044 -2.2774 -2.2774 -1.7904 -1.7904 -1.4494 -1.4494 -1.4110 -1.4110 4.9163 4.9163 5.4579 5.4579 5.4795 5.4795 7.7214 7.7214 11.6876 11.6876 12.4310 12.4310 12.6513 12.6513 k = 0.1111-0.0642 0.0907 ( 1419 PWs) bands (ev): -6.6557 -6.6557 -2.3013 -2.3013 -2.2712 -2.2712 -1.7848 -1.7848 -1.4509 -1.4509 -1.4080 -1.4080 4.8188 4.8188 5.4181 5.4181 5.4390 5.4390 7.8319 7.8319 11.6203 11.6203 12.4806 12.4806 12.7064 12.7064 k = 0.1204-0.0695 0.0983 ( 1419 PWs) bands (ev): -6.6446 -6.6446 -2.2979 -2.2979 -2.2644 -2.2644 -1.7786 -1.7786 -1.4525 -1.4525 -1.4048 -1.4048 4.7207 4.7207 5.3759 5.3759 5.3962 5.3962 7.9431 7.9431 11.5490 11.5490 12.5362 12.5362 12.7654 12.7654 k = 0.1296-0.0748 0.1058 ( 1419 PWs) bands (ev): -6.6329 -6.6329 -2.2942 -2.2942 -2.2572 -2.2572 -1.7720 -1.7720 -1.4541 -1.4541 -1.4014 -1.4014 4.6224 4.6224 5.3315 5.3315 5.3511 5.3511 8.0546 8.0546 11.4744 11.4744 12.5970 12.5970 12.8283 12.8283 k = 0.1389-0.0802 0.1134 ( 1419 PWs) bands (ev): -6.6204 -6.6204 -2.2903 -2.2903 -2.2495 -2.2495 -1.7650 -1.7650 -1.4557 -1.4557 -1.3977 -1.3977 4.5241 4.5241 5.2850 5.2850 5.3042 5.3042 8.1659 8.1659 11.3977 11.3977 12.6627 12.6627 12.8950 12.8950 k = 0.1481-0.0855 0.1210 ( 1419 PWs) bands (ev): -6.6074 -6.6074 -2.2861 -2.2861 -2.2413 -2.2413 -1.7575 -1.7575 -1.4572 -1.4572 -1.3938 -1.3938 4.4258 4.4258 5.2367 5.2367 5.2555 5.2555 8.2765 8.2765 11.3195 11.3195 12.7327 12.7327 12.9652 12.9652 k = 0.1574-0.0909 0.1285 ( 1419 PWs) bands (ev): -6.5938 -6.5938 -2.2817 -2.2817 -2.2325 -2.2325 -1.7495 -1.7495 -1.4587 -1.4587 -1.3896 -1.3896 4.3277 4.3277 5.1869 5.1869 5.2054 5.2054 8.3861 8.3861 11.2404 11.2404 12.8068 12.8068 13.0388 13.0388 k = 0.1667-0.0962 0.1361 ( 1415 PWs) bands (ev): -6.5796 -6.5796 -2.2771 -2.2771 -2.2233 -2.2233 -1.7411 -1.7411 -1.4600 -1.4600 -1.3852 -1.3852 4.2299 4.2299 5.1356 5.1356 5.1540 5.1540 8.4942 8.4942 11.1610 11.1610 12.8846 12.8846 13.1157 13.1157 k = 0.1759-0.1016 0.1436 ( 1415 PWs) bands (ev): -6.5650 -6.5650 -2.2724 -2.2724 -2.2135 -2.2135 -1.7323 -1.7323 -1.4613 -1.4613 -1.3805 -1.3805 4.1325 4.1325 5.0831 5.0831 5.1016 5.1016 8.6003 8.6003 11.0817 11.0817 12.9659 12.9659 13.1958 13.1958 k = 0.1852-0.1069 0.1512 ( 1419 PWs) bands (ev): -6.5499 -6.5499 -2.2674 -2.2674 -2.2033 -2.2033 -1.7231 -1.7231 -1.4624 -1.4624 -1.3755 -1.3755 4.0354 4.0354 5.0296 5.0296 5.0483 5.0483 8.7040 8.7040 11.0030 11.0030 13.0504 13.0504 13.2789 13.2789 k = 0.1944-0.1123 0.1588 ( 1419 PWs) bands (ev): -6.5345 -6.5345 -2.2624 -2.2624 -2.1925 -2.1925 -1.7135 -1.7135 -1.4633 -1.4633 -1.3702 -1.3702 3.9388 3.9388 4.9754 4.9754 4.9943 4.9943 8.8047 8.8047 10.9253 10.9253 13.1380 13.1380 13.3649 13.3649 k = 0.2037-0.1176 0.1663 ( 1411 PWs) bands (ev): -6.5187 -6.5187 -2.2572 -2.2572 -2.1813 -2.1813 -1.7036 -1.7036 -1.4640 -1.4640 -1.3645 -1.3645 3.8427 3.8427 4.9207 4.9207 4.9398 4.9398 8.9020 8.9020 10.8490 10.8490 13.2286 13.2286 13.4537 13.4537 k = 0.2130-0.1230 0.1739 ( 1411 PWs) bands (ev): -6.5027 -6.5027 -2.2519 -2.2519 -2.1696 -2.1696 -1.6935 -1.6935 -1.4645 -1.4645 -1.3585 -1.3585 3.7471 3.7471 4.8656 4.8656 4.8850 4.8850 8.9951 8.9951 10.7744 10.7744 13.3218 13.3218 13.5452 13.5452 k = 0.2222-0.1283 0.1814 ( 1411 PWs) bands (ev): -6.4865 -6.4865 -2.2466 -2.2466 -2.1574 -2.1574 -1.6831 -1.6831 -1.4646 -1.4646 -1.3521 -1.3521 3.6521 3.6521 4.8103 4.8103 4.8301 4.8301 9.0836 9.0836 10.7019 10.7019 13.4177 13.4177 13.6392 13.6392 k = 0.2315-0.1336 0.1890 ( 1411 PWs) bands (ev): -6.4701 -6.4701 -2.2413 -2.2413 -2.1448 -2.1448 -1.6726 -1.6726 -1.4644 -1.4644 -1.3453 -1.3453 3.5578 3.5578 4.7551 4.7551 4.7752 4.7752 9.1666 9.1666 10.6319 10.6319 13.5160 13.5160 13.7357 13.7357 k = 0.2407-0.1390 0.1966 ( 1411 PWs) bands (ev): -6.4536 -6.4536 -2.2360 -2.2360 -2.1319 -2.1319 -1.6619 -1.6619 -1.4638 -1.4638 -1.3381 -1.3381 3.4642 3.4642 4.7000 4.7000 4.7205 4.7205 9.2436 9.2436 10.5649 10.5649 13.6167 13.6167 13.8345 13.8345 k = 0.2500-0.1443 0.2041 ( 1427 PWs) bands (ev): -6.4371 -6.4371 -2.2308 -2.2308 -2.1186 -2.1186 -1.6514 -1.6514 -1.4627 -1.4627 -1.3303 -1.3303 3.3713 3.3713 4.6453 4.6453 4.6662 4.6662 9.3138 9.3138 10.5012 10.5012 13.7196 13.7196 13.9355 13.9355 k = 0.2593-0.1497 0.2117 ( 1419 PWs) bands (ev): -6.4206 -6.4206 -2.2255 -2.2255 -2.1050 -2.1050 -1.6408 -1.6408 -1.4610 -1.4610 -1.3220 -1.3220 3.2793 3.2793 4.5912 4.5912 4.6124 4.6124 9.3765 9.3765 10.4415 10.4415 13.8245 13.8245 14.0380 14.0380 k = 0.2685-0.1550 0.2192 ( 1419 PWs) bands (ev): -6.4042 -6.4042 -2.2203 -2.2203 -2.0911 -2.0911 -1.6305 -1.6305 -1.4588 -1.4588 -1.3131 -1.3131 3.1881 3.1881 4.5377 4.5377 4.5592 4.5592 9.4308 9.4308 10.3864 10.3864 13.9315 13.9315 14.0298 14.0298 k = 0.2778-0.1604 0.2268 ( 1411 PWs) bands (ev): -6.3879 -6.3879 -2.2152 -2.2152 -2.0771 -2.0771 -1.6205 -1.6205 -1.4558 -1.4558 -1.3035 -1.3035 3.0980 3.0980 4.4852 4.4852 4.5069 4.5069 9.4759 9.4759 10.3363 10.3363 14.0078 14.0078 14.0403 14.0403 k = 0.2870-0.1657 0.2344 ( 1411 PWs) bands (ev): -6.3718 -6.3718 -2.2103 -2.2103 -2.0629 -2.0629 -1.6109 -1.6109 -1.4522 -1.4522 -1.2933 -1.2933 3.0089 3.0089 4.4336 4.4336 4.4555 4.4555 9.5113 9.5113 10.2920 10.2920 13.9962 13.9962 14.1508 14.1508 k = 0.2963-0.1711 0.2419 ( 1411 PWs) bands (ev): -6.3560 -6.3560 -2.2055 -2.2055 -2.0487 -2.0487 -1.6019 -1.6019 -1.4479 -1.4479 -1.2822 -1.2822 2.9210 2.9210 4.3831 4.3831 4.4052 4.4052 9.5365 9.5365 10.2539 10.2539 13.9949 13.9949 14.2629 14.2629 k = 0.3056-0.1764 0.2495 ( 1411 PWs) bands (ev): -6.3405 -6.3405 -2.2009 -2.2009 -2.0345 -2.0345 -1.5935 -1.5935 -1.4429 -1.4429 -1.2703 -1.2703 2.8345 2.8345 4.3339 4.3339 4.3561 4.3561 9.5514 9.5514 10.2223 10.2223 14.0035 14.0035 14.3765 14.3765 k = 0.3148-0.1818 0.2570 ( 1419 PWs) bands (ev): -6.3253 -6.3253 -2.1965 -2.1965 -2.0204 -2.0204 -1.5858 -1.5858 -1.4373 -1.4373 -1.2574 -1.2574 2.7493 2.7493 4.2860 4.2860 4.3083 4.3083 9.5565 9.5565 10.1968 10.1968 14.0217 14.0217 14.4915 14.4915 k = 0.3241-0.1871 0.2646 ( 1427 PWs) bands (ev): -6.3106 -6.3106 -2.1923 -2.1923 -2.0065 -2.0065 -1.5789 -1.5789 -1.4311 -1.4311 -1.2436 -1.2436 2.6658 2.6658 4.2397 4.2397 4.2621 4.2621 9.5526 9.5526 10.1770 10.1770 14.0489 14.0489 14.6076 14.6076 k = 0.3333-0.1925 0.2722 ( 1427 PWs) bands (ev): -6.2963 -6.2963 -2.1883 -2.1883 -1.9928 -1.9928 -1.5726 -1.5726 -1.4244 -1.4244 -1.2287 -1.2287 2.5841 2.5841 4.1951 4.1951 4.2174 4.2174 9.5413 9.5413 10.1617 10.1617 14.0843 14.0843 14.7247 14.7247 k = 0.3426-0.1978 0.2797 ( 1427 PWs) bands (ev): -6.2825 -6.2825 -2.1845 -2.1845 -1.9794 -1.9794 -1.5669 -1.5669 -1.4174 -1.4174 -1.2129 -1.2129 2.5043 2.5043 4.1521 4.1521 4.1744 4.1744 9.5241 9.5241 10.1499 10.1499 14.1272 14.1272 14.8426 14.8426 k = 0.3519-0.2031 0.2873 ( 1419 PWs) bands (ev): -6.2693 -6.2693 -2.1809 -2.1809 -1.9664 -1.9664 -1.5619 -1.5619 -1.4103 -1.4103 -1.1960 -1.1960 2.4267 2.4267 4.1111 4.1111 4.1333 4.1333 9.5027 9.5027 10.1403 10.1403 14.1766 14.1766 14.9611 14.9611 k = 0.3611-0.2085 0.2948 ( 1419 PWs) bands (ev): -6.2566 -6.2566 -2.1775 -2.1775 -1.9539 -1.9539 -1.5574 -1.5574 -1.4031 -1.4031 -1.1784 -1.1784 2.3514 2.3514 4.0720 4.0720 4.0941 4.0941 9.4786 9.4786 10.1322 10.1322 14.2316 14.2316 15.0799 15.0799 k = 0.3704-0.2138 0.3024 ( 1407 PWs) bands (ev): -6.2446 -6.2446 -2.1744 -2.1744 -1.9419 -1.9419 -1.5533 -1.5533 -1.3961 -1.3961 -1.1598 -1.1598 2.2788 2.2788 4.0349 4.0349 4.0569 4.0569 9.4530 9.4530 10.1247 10.1247 14.2911 14.2911 15.1986 15.1986 k = 0.3796-0.2192 0.3100 ( 1407 PWs) bands (ev): -6.2333 -6.2333 -2.1715 -2.1715 -1.9306 -1.9306 -1.5497 -1.5497 -1.3893 -1.3893 -1.1408 -1.1408 2.2091 2.2091 4.0000 4.0000 4.0218 4.0218 9.4268 9.4268 10.1176 10.1176 14.3540 14.3540 15.3169 15.3169 k = 0.3889-0.2245 0.3175 ( 1407 PWs) bands (ev): -6.2226 -6.2226 -2.1689 -2.1689 -1.9199 -1.9199 -1.5464 -1.5464 -1.3828 -1.3828 -1.1214 -1.1214 2.1426 2.1426 3.9673 3.9673 3.9889 3.9889 9.4009 9.4009 10.1105 10.1105 14.4191 14.4191 15.4343 15.4343 k = 0.3981-0.2299 0.3251 ( 1411 PWs) bands (ev): -6.2127 -6.2127 -2.1665 -2.1665 -1.9099 -1.9099 -1.5435 -1.5435 -1.3768 -1.3768 -1.1018 -1.1018 2.0795 2.0795 3.9369 3.9369 3.9583 3.9583 9.3757 9.3757 10.1035 10.1035 14.4853 14.4853 15.5503 15.5503 k = 0.4074-0.2352 0.3326 ( 1411 PWs) bands (ev): -6.2036 -6.2036 -2.1644 -2.1644 -1.9007 -1.9007 -1.5409 -1.5409 -1.3711 -1.3711 -1.0823 -1.0823 2.0203 2.0203 3.9089 3.9089 3.9301 3.9301 9.3518 9.3518 10.0965 10.0965 14.5514 14.5514 15.6641 15.6641 k = 0.4167-0.2406 0.3402 ( 1403 PWs) bands (ev): -6.1952 -6.1952 -2.1624 -2.1624 -1.8922 -1.8922 -1.5385 -1.5385 -1.3659 -1.3659 -1.0633 -1.0633 1.9653 1.9653 3.8833 3.8833 3.9044 3.9044 9.3295 9.3295 10.0896 10.0896 14.6161 14.6161 15.7749 15.7749 k = 0.4259-0.2459 0.3478 ( 1403 PWs) bands (ev): -6.1877 -6.1877 -2.1607 -2.1607 -1.8846 -1.8846 -1.5364 -1.5364 -1.3612 -1.3612 -1.0450 -1.0450 1.9147 1.9147 3.8603 3.8603 3.8812 3.8812 9.3090 9.3090 10.0830 10.0830 14.6783 14.6783 15.8816 15.8816 k = 0.4352-0.2513 0.3553 ( 1403 PWs) bands (ev): -6.1810 -6.1810 -2.1592 -2.1592 -1.8778 -1.8778 -1.5345 -1.5345 -1.3570 -1.3570 -1.0279 -1.0279 1.8690 1.8690 3.8398 3.8398 3.8605 3.8605 9.2906 9.2906 10.0767 10.0767 14.7368 14.7368 15.9829 15.9829 k = 0.4444-0.2566 0.3629 ( 1399 PWs) bands (ev): -6.1752 -6.1752 -2.1579 -2.1579 -1.8719 -1.8719 -1.5328 -1.5328 -1.3534 -1.3534 -1.0121 -1.0121 1.8285 1.8285 3.8220 3.8220 3.8425 3.8425 9.2744 9.2744 10.0710 10.0710 14.7904 14.7904 16.0773 16.0773 k = 0.4537-0.2619 0.3704 ( 1403 PWs) bands (ev): -6.1702 -6.1702 -2.1568 -2.1568 -1.8669 -1.8669 -1.5314 -1.5314 -1.3503 -1.3503 -0.9982 -0.9982 1.7936 1.7936 3.8068 3.8068 3.8272 3.8272 9.2605 9.2605 10.0659 10.0659 14.8379 14.8379 16.1630 16.1630 k = 0.4630-0.2673 0.3780 ( 1411 PWs) bands (ev): -6.1662 -6.1662 -2.1560 -2.1560 -1.8629 -1.8629 -1.5303 -1.5303 -1.3477 -1.3477 -0.9863 -0.9863 1.7645 1.7645 3.7944 3.7944 3.8146 3.8146 9.2490 9.2490 10.0616 10.0616 14.8783 14.8783 16.2378 16.2378 k = 0.4722-0.2726 0.3856 ( 1420 PWs) bands (ev): -6.1630 -6.1630 -2.1554 -2.1554 -1.8597 -1.8597 -1.5294 -1.5294 -1.3458 -1.3458 -0.9767 -0.9767 1.7415 1.7415 3.7846 3.7846 3.8047 3.8047 9.2400 9.2400 10.0581 10.0581 14.9109 14.9109 16.2994 16.2994 k = 0.4815-0.2780 0.3931 ( 1420 PWs) bands (ev): -6.1607 -6.1607 -2.1549 -2.1549 -1.8574 -1.8574 -1.5288 -1.5288 -1.3444 -1.3444 -0.9697 -0.9697 1.7250 1.7250 3.7777 3.7777 3.7977 3.7977 9.2336 9.2336 10.0555 10.0555 14.9347 14.9347 16.3455 16.3455 k = 0.4907-0.2833 0.4007 ( 1428 PWs) bands (ev): -6.1594 -6.1594 -2.1547 -2.1547 -1.8560 -1.8560 -1.5284 -1.5284 -1.3435 -1.3435 -0.9654 -0.9654 1.7150 1.7150 3.7735 3.7735 3.7935 3.7935 9.2297 9.2297 10.0540 10.0540 14.9492 14.9492 16.3741 16.3741 k = 0.5000-0.2887 0.4082 ( 1428 PWs) bands (ev): -6.1589 -6.1589 -2.1546 -2.1546 -1.8556 -1.8556 -1.5283 -1.5283 -1.3432 -1.3432 -0.9640 -0.9640 1.7116 1.7116 3.7721 3.7721 3.7920 3.7920 9.2284 9.2284 10.0535 10.0535 14.9541 14.9541 16.3838 16.3838 k = 0.5000-0.2887 0.4082 ( 1428 PWs) bands (ev): -6.1589 -6.1589 -2.1546 -2.1546 -1.8556 -1.8556 -1.5283 -1.5283 -1.3432 -1.3432 -0.9640 -0.9640 1.7116 1.7116 3.7721 3.7721 3.7920 3.7920 9.2284 9.2284 10.0535 10.0535 14.9541 14.9541 16.3838 16.3838 k = 0.5000-0.2780 0.4158 ( 1428 PWs) bands (ev): -6.1590 -6.1588 -2.1577 -2.1512 -1.8667 -1.8448 -1.5323 -1.5239 -1.3505 -1.3365 -0.9677 -0.9593 1.7110 1.7125 3.7683 3.7730 3.7905 3.7913 9.2309 9.2345 10.0562 10.0568 14.9501 14.9507 16.3663 16.3834 k = 0.5000-0.2673 0.4234 ( 1418 PWs) bands (ev): -6.1591 -6.1587 -2.1605 -2.1475 -1.8781 -1.8343 -1.5359 -1.5191 -1.3582 -1.3302 -0.9703 -0.9537 1.7107 1.7137 3.7616 3.7712 3.7868 3.7885 9.2419 9.2492 10.0650 10.0662 14.9387 14.9401 16.3256 16.3626 k = 0.5000-0.2566 0.4309 ( 1414 PWs) bands (ev): -6.1592 -6.1586 -2.1631 -2.1437 -1.8897 -1.8244 -1.5391 -1.5140 -1.3662 -1.3245 -0.9720 -0.9470 1.7107 1.7151 3.7521 3.7666 3.7807 3.7836 9.2614 9.2722 10.0797 10.0816 14.9202 14.9224 16.2547 16.3116 k = 0.5000-0.2459 0.4385 ( 1414 PWs) bands (ev): -6.1594 -6.1586 -2.1654 -2.1396 -1.9015 -1.8149 -1.5418 -1.5085 -1.3745 -1.3195 -0.9727 -0.9395 1.7109 1.7168 3.7399 3.7597 3.7723 3.7766 9.2894 9.3035 10.1002 10.1028 14.8947 14.8978 16.1537 16.2254 k = 0.5000-0.2352 0.4460 ( 1410 PWs) bands (ev): -6.1595 -6.1585 -2.1674 -2.1354 -1.9134 -1.8060 -1.5441 -1.5028 -1.3830 -1.3151 -0.9726 -0.9311 1.7114 1.7188 3.7253 3.7504 3.7617 3.7678 9.3255 9.3429 10.1264 10.1297 14.8626 14.8668 16.0288 16.1106 k = 0.5000-0.2245 0.4536 ( 1410 PWs) bands (ev): -6.1597 -6.1585 -2.1690 -2.1311 -1.9253 -1.7977 -1.5460 -1.4968 -1.3917 -1.3113 -0.9716 -0.9219 1.7122 1.7210 3.7084 3.7392 3.7490 3.7573 9.3698 9.3900 10.1580 10.1621 14.8242 14.8296 15.8867 15.9761 k = 0.5000-0.2138 0.4612 ( 1408 PWs) bands (ev): -6.1598 -6.1585 -2.1704 -2.1267 -1.9373 -1.7900 -1.5474 -1.4906 -1.4004 -1.3081 -0.9698 -0.9120 1.7132 1.7235 3.6895 3.7261 3.7343 3.7451 9.4218 9.4447 10.1947 10.1997 14.7800 14.7868 15.7324 15.8281 k = 0.5000-0.2031 0.4687 ( 1408 PWs) bands (ev): -6.1600 -6.1585 -2.1714 -2.1221 -1.9491 -1.7829 -1.5485 -1.4842 -1.4090 -1.3056 -0.9673 -0.9015 1.7145 1.7261 3.6689 3.7114 3.7179 3.7315 9.4813 9.5065 10.2363 10.2422 14.7304 14.7389 15.5694 15.6706 k = 0.5000-0.1925 0.4763 ( 1416 PWs) bands (ev): -6.1602 -6.1585 -2.1721 -2.1176 -1.9609 -1.7764 -1.5493 -1.4776 -1.4176 -1.3038 -0.9642 -0.8905 1.7160 1.7290 3.6468 3.6951 3.7002 3.7167 9.5480 9.5752 10.2822 10.2892 14.6761 14.6863 15.4003 15.5066 k = 0.5000-0.1818 0.4838 ( 1416 PWs) bands (ev): -6.1603 -6.1585 -2.1724 -2.1131 -1.9725 -1.7704 -1.5499 -1.4708 -1.4259 -1.3024 -0.9605 -0.8792 1.7176 1.7320 3.6237 3.6774 3.6818 3.7009 9.6215 9.6503 10.3322 10.3404 14.6175 14.6297 15.2270 15.3379 k = 0.5000-0.1711 0.4914 ( 1420 PWs) bands (ev): -6.1605 -6.1585 -2.1724 -2.1086 -1.9840 -1.7650 -1.5503 -1.4640 -1.4339 -1.3017 -0.9562 -0.8676 1.7195 1.7352 3.5998 3.6580 3.6632 3.6843 9.7014 9.7314 10.3858 10.3952 14.5552 14.5695 15.0510 15.1664 k = 0.5000-0.1604 0.4990 ( 1422 PWs) bands (ev): -6.1607 -6.1585 -2.1721 -2.1041 -1.9952 -1.7600 -1.5507 -1.4570 -1.4416 -1.3015 -0.9516 -0.8559 1.7214 1.7384 3.5755 3.6375 3.6445 3.6671 9.7873 9.8181 10.4424 10.4532 14.4898 14.5062 14.8736 14.9932 k = 0.5000-0.1497 0.5065 ( 1422 PWs) bands (ev): -6.1609 -6.1586 -2.1714 -2.0998 -2.0062 -1.7555 -1.5511 -1.4500 -1.4487 -1.3017 -0.9466 -0.8442 1.7235 1.7417 3.5510 3.6163 3.6258 3.6496 9.8788 9.9099 10.5016 10.5139 14.4219 14.4401 14.6961 14.8195 k = 0.5000-0.1390 0.5141 ( 1418 PWs) bands (ev): -6.1610 -6.1586 -2.1704 -2.0955 -2.0169 -1.7513 -1.5516 -1.4553 -1.4429 -1.3025 -0.9414 -0.8327 1.7257 1.7451 3.5267 3.5951 3.6071 3.6320 9.9753 10.0061 10.5626 10.5765 14.3518 14.3709 14.5205 14.6465 k = 0.5000-0.1283 0.5217 ( 1414 PWs) bands (ev): -6.1612 -6.1586 -2.1690 -2.0915 -2.0273 -1.7474 -1.5525 -1.4613 -1.4358 -1.3036 -0.9361 -0.8213 1.7279 1.7485 3.5028 3.5740 3.5887 3.6146 10.0763 10.1063 10.6249 10.6405 14.2799 14.2906 14.3563 14.4757 k = 0.5000-0.1176 0.5292 ( 1414 PWs) bands (ev): -6.1614 -6.1587 -2.1673 -2.0876 -2.0374 -1.7438 -1.5536 -1.4665 -1.4288 -1.3053 -0.9307 -0.8104 1.7301 1.7518 3.4798 3.5535 3.5707 3.5976 10.1811 10.2096 10.6876 10.7052 14.1518 14.2042 14.2524 14.3107 k = 0.5000-0.1069 0.5368 ( 1414 PWs) bands (ev): -6.1615 -6.1587 -2.1652 -2.0841 -2.0471 -1.7405 -1.5551 -1.4710 -1.4218 -1.3073 -0.9255 -0.8000 1.7324 1.7550 3.4577 3.5337 3.5535 3.5813 10.2890 10.3154 10.7501 10.7696 13.9846 14.1060 14.1720 14.1805 k = 0.5000-0.0962 0.5443 ( 1422 PWs) bands (ev): -6.1617 -6.1588 -2.1628 -2.0807 -2.0566 -1.7374 -1.5570 -1.4748 -1.4149 -1.3097 -0.9204 -0.7902 1.7345 1.7581 3.4369 3.5150 3.5371 3.5657 10.3990 10.4225 10.8113 10.8329 13.8176 13.9603 14.0866 14.1138 k = 0.5000-0.0855 0.5519 ( 1416 PWs) bands (ev): -6.1618 -6.1588 -2.1600 -2.0777 -2.0656 -1.7345 -1.5592 -1.4778 -1.4081 -1.3124 -0.9155 -0.7811 1.7366 1.7610 3.4177 3.4976 3.5219 3.5512 10.5102 10.5300 10.8705 10.8941 13.6548 13.8066 14.0173 14.0506 k = 0.5000-0.0748 0.5595 ( 1420 PWs) bands (ev): -6.1619 -6.1588 -2.1569 -2.0749 -2.0743 -1.7318 -1.5616 -1.4802 -1.4015 -1.3154 -0.9109 -0.7729 1.7385 1.7637 3.4002 3.4817 3.5079 3.5379 10.6210 10.6361 10.9265 10.9523 13.4981 13.6575 13.9540 13.9912 k = 0.5000-0.0642 0.5670 ( 1420 PWs) bands (ev): -6.1620 -6.1589 -2.1534 -2.0827 -2.0725 -1.7294 -1.5641 -1.4820 -1.3951 -1.3186 -0.9068 -0.7655 1.7402 1.7661 3.3847 3.4675 3.4955 3.5261 10.7296 10.7391 10.9782 11.0062 13.3496 13.5168 13.8962 13.9366 k = 0.5000-0.0535 0.5746 ( 1420 PWs) bands (ev): -6.1621 -6.1589 -2.1496 -2.0906 -2.0705 -1.7272 -1.5666 -1.4833 -1.3891 -1.3220 -0.9032 -0.7592 1.7418 1.7683 3.3712 3.4552 3.4847 3.5157 10.8335 10.8365 11.0247 11.0546 13.2118 13.3873 13.8446 13.8879 k = 0.5000-0.0428 0.5821 ( 1428 PWs) bands (ev): -6.1622 -6.1589 -2.1454 -2.0982 -2.0688 -1.7253 -1.5688 -1.4843 -1.3835 -1.3254 -0.9002 -0.7539 1.7431 1.7701 3.3600 3.4449 3.4756 3.5071 10.9252 10.9294 11.0647 11.0963 13.0881 13.2722 13.8003 13.8462 k = 0.5000-0.0321 0.5897 ( 1428 PWs) bands (ev): -6.1623 -6.1590 -2.1408 -2.1054 -2.0675 -1.7238 -1.5708 -1.4850 -1.3785 -1.3287 -0.8977 -0.7497 1.7441 1.7715 3.3511 3.4368 3.4685 3.5003 11.0014 11.0129 11.0973 11.1302 12.9828 13.1756 13.7644 13.8123 k = 0.5000-0.0214 0.5973 ( 1428 PWs) bands (ev): -6.1623 -6.1590 -2.1359 -2.1122 -2.0665 -1.7227 -1.5722 -1.4854 -1.3744 -1.3316 -0.8959 -0.7467 1.7449 1.7725 3.3448 3.4309 3.4633 3.4953 11.0606 11.0785 11.1218 11.1553 12.9012 13.1017 13.7380 13.7874 k = 0.5000-0.0107 0.6048 ( 1424 PWs) bands (ev): -6.1623 -6.1590 -2.1306 -2.1186 -2.0659 -1.7219 -1.5732 -1.4856 -1.3715 -1.3336 -0.8948 -0.7448 1.7453 1.7732 3.3409 3.4274 3.4602 3.4923 11.0985 11.1194 11.1385 11.1706 12.8491 13.0551 13.7218 13.7722 k = 0.5000-0.0000 0.6124 ( 1424 PWs) bands (ev): -6.1623 -6.1590 -2.1260 -2.1236 -2.0657 -1.7217 -1.5735 -1.4857 -1.3705 -1.3344 -0.8945 -0.7442 1.7455 1.7734 3.3396 3.4262 3.4591 3.4913 11.1116 11.1316 11.1462 11.1758 12.8311 13.0391 13.7163 13.7670 k = 0.5000-0.0000 0.6124 ( 1424 PWs) bands (ev): -6.1623 -6.1590 -2.1260 -2.1236 -2.0657 -1.7217 -1.5735 -1.4857 -1.3705 -1.3344 -0.8945 -0.7442 1.7455 1.7734 3.3396 3.4262 3.4591 3.4913 11.1116 11.1316 11.1462 11.1758 12.8311 13.0391 13.7163 13.7670 k = 0.4938 0.0108 0.6124 ( 1424 PWs) bands (ev): -6.1624 -6.1591 -2.1290 -2.1207 -2.0657 -1.7218 -1.5733 -1.4859 -1.3709 -1.3340 -0.8949 -0.7447 1.7454 1.7733 3.3342 3.4165 3.4664 3.5044 11.0992 11.1233 11.1457 11.1775 12.8371 13.0434 13.7233 13.7753 k = 0.4875 0.0217 0.6124 ( 1424 PWs) bands (ev): -6.1627 -6.1594 -2.1331 -2.1169 -2.0655 -1.7223 -1.5730 -1.4865 -1.3719 -1.3331 -0.8961 -0.7460 1.7449 1.7730 3.3202 3.3958 3.4878 3.5334 11.0653 11.0894 11.1510 11.1825 12.8568 13.0581 13.7430 13.7976 k = 0.4813 0.0325 0.6124 ( 1427 PWs) bands (ev): -6.1631 -6.1598 -2.1374 -2.1130 -2.0653 -1.7229 -1.5725 -1.4875 -1.3734 -1.3316 -0.8979 -0.7480 1.7439 1.7723 3.3016 3.3724 3.5189 3.5693 11.0148 11.0361 11.1570 11.1875 12.8912 13.0851 13.7732 13.8308 k = 0.4750 0.0433 0.6124 ( 1426 PWs) bands (ev): -6.1636 -6.1603 -2.1417 -2.1093 -2.0651 -1.7238 -1.5717 -1.4889 -1.3751 -1.3297 -0.9002 -0.7506 1.7425 1.7713 3.2814 3.3488 3.5564 3.6095 10.9504 10.9685 11.1619 11.1912 12.9401 13.1249 13.8119 13.8724 k = 0.4688 0.0541 0.6124 ( 1427 PWs) bands (ev): -6.1643 -6.1610 -2.1460 -2.1056 -2.0648 -1.7248 -1.5709 -1.4908 -1.3769 -1.3276 -0.9030 -0.7536 1.7407 1.7699 3.2609 3.3260 3.5981 3.6526 10.8746 10.8905 11.1654 11.1935 13.0020 13.1769 13.8573 13.9204 k = 0.4625 0.0650 0.6124 ( 1427 PWs) bands (ev): -6.1650 -6.1617 -2.1502 -2.1020 -2.0644 -1.7258 -1.5699 -1.4930 -1.3788 -1.3253 -0.9061 -0.7569 1.7384 1.7681 3.2409 3.3041 3.6430 3.6979 10.7902 10.8055 11.1677 11.1945 13.0751 13.2399 13.9079 13.9732 k = 0.4562 0.0758 0.6124 ( 1427 PWs) bands (ev): -6.1657 -6.1625 -2.1544 -2.0986 -2.0640 -1.7269 -1.5688 -1.4955 -1.3806 -1.3230 -0.9094 -0.7605 1.7358 1.7661 3.2216 3.2833 3.6901 3.7446 10.7001 10.7163 11.1690 11.1944 13.1576 13.3122 13.9623 14.0296 k = 0.4500 0.0866 0.6124 ( 1427 PWs) bands (ev): -6.1665 -6.1633 -2.1583 -2.0953 -2.0636 -1.7281 -1.5677 -1.4983 -1.3822 -1.3206 -0.9129 -0.7641 1.7329 1.7638 3.2034 3.2639 3.7384 3.7919 10.6074 10.6251 11.1694 11.1934 13.2476 13.3920 14.0193 14.0885 k = 0.4437 0.0974 0.6124 ( 1423 PWs) bands (ev): -6.1673 -6.1642 -2.1621 -2.0923 -2.0632 -1.7291 -1.5666 -1.5013 -1.3837 -1.3183 -0.9164 -0.7678 1.7298 1.7613 3.1864 3.2457 3.7871 3.8390 10.5146 10.5338 11.1691 11.1918 13.3434 13.4779 14.0780 14.1492 k = 0.4375 0.1083 0.6124 ( 1420 PWs) bands (ev): -6.1681 -6.1650 -2.1657 -2.0894 -2.0627 -1.7301 -1.5655 -1.5044 -1.3849 -1.3161 -0.9198 -0.7713 1.7267 1.7587 3.1707 3.2290 3.8355 3.8853 10.4239 10.4442 11.1683 11.1897 13.4436 13.5679 14.1375 14.2111 k = 0.4313 0.1191 0.6124 ( 1428 PWs) bands (ev): -6.1689 -6.1659 -2.1691 -2.0868 -2.0623 -1.7311 -1.5646 -1.5075 -1.3861 -1.3140 -0.9232 -0.7748 1.7235 1.7561 3.1562 3.2138 3.8828 3.9299 10.3370 10.3579 11.1671 11.1872 13.5464 13.6604 14.1972 14.2735 k = 0.4250 0.1299 0.6124 ( 1426 PWs) bands (ev): -6.1696 -6.1666 -2.1721 -2.0845 -2.0618 -1.7319 -1.5637 -1.5106 -1.3870 -1.3120 -0.9264 -0.7780 1.7205 1.7535 3.1432 3.2000 3.9281 3.9721 10.2556 10.2764 11.1658 11.1846 13.6503 13.7535 14.2566 14.3364 k = 0.4188 0.1407 0.6124 ( 1426 PWs) bands (ev): -6.1703 -6.1674 -2.1749 -2.0824 -2.0613 -1.7327 -1.5629 -1.5134 -1.3879 -1.3102 -0.9293 -0.7809 1.7176 1.7511 3.1317 3.1878 3.9706 4.0112 10.1809 10.2011 11.1643 11.1820 13.7533 13.8453 14.3155 14.3996 k = 0.4125 0.1516 0.6124 ( 1425 PWs) bands (ev): -6.1710 -6.1680 -2.1773 -2.0807 -2.0608 -1.7333 -1.5622 -1.5161 -1.3885 -1.3086 -0.9320 -0.7836 1.7149 1.7488 3.1216 3.1772 4.0097 4.0464 10.1141 10.1330 11.1628 11.1795 13.8528 13.9332 14.3742 14.4631 k = 0.4062 0.1624 0.6124 ( 1425 PWs) bands (ev): -6.1715 -6.1686 -2.1794 -2.0792 -2.0603 -1.7338 -1.5617 -1.5184 -1.3891 -1.3073 -0.9343 -0.7859 1.7126 1.7468 3.1130 3.1682 4.0445 4.0772 10.0561 10.0733 11.1615 11.1771 13.9454 14.0149 14.4334 14.5271 k = 0.4000 0.1732 0.6124 ( 1425 PWs) bands (ev): -6.1720 -6.1691 -2.1811 -2.0780 -2.0599 -1.7343 -1.5613 -1.5203 -1.3895 -1.3061 -0.9362 -0.7878 1.7106 1.7451 3.1060 3.1607 4.0744 4.1028 10.0078 10.0229 11.1603 11.1751 14.0271 14.0874 14.4941 14.5906 k = 0.3937 0.1840 0.6124 ( 1418 PWs) bands (ev): -6.1723 -6.1695 -2.1824 -2.0771 -2.0595 -1.7345 -1.5610 -1.5218 -1.3898 -1.3052 -0.9378 -0.7893 1.7089 1.7437 3.1005 3.1549 4.0986 4.1230 9.9697 9.9826 11.1593 11.1734 14.0936 14.1481 14.5571 14.6510 k = 0.3875 0.1949 0.6124 ( 1418 PWs) bands (ev): -6.1726 -6.1698 -2.1834 -2.0764 -2.0592 -1.7347 -1.5608 -1.5229 -1.3900 -1.3045 -0.9389 -0.7904 1.7078 1.7427 3.0966 3.1508 4.1166 4.1374 9.9424 9.9530 11.1585 11.1722 14.1417 14.1939 14.6205 14.7016 k = 0.3812 0.2057 0.6124 ( 1420 PWs) bands (ev): -6.1728 -6.1699 -2.1840 -2.0761 -2.0590 -1.7349 -1.5607 -1.5236 -1.3902 -1.3041 -0.9396 -0.7911 1.7071 1.7421 3.0942 3.1483 4.1278 4.1460 9.9261 9.9349 11.1581 11.1714 14.1706 14.2223 14.6768 14.7312 k = 0.3750 0.2165 0.6124 ( 1422 PWs) bands (ev): -6.1728 -6.1700 -2.1842 -2.0760 -2.0590 -1.7349 -1.5607 -1.5238 -1.3902 -1.3040 -0.9398 -0.7913 1.7068 1.7419 3.0934 3.1475 4.1316 4.1488 9.9206 9.9288 11.1579 11.1712 14.1801 14.2319 14.7055 14.7354 k = 0.3750 0.2165 0.6124 ( 1422 PWs) bands (ev): -6.1728 -6.1700 -2.1842 -2.0760 -2.0590 -1.7349 -1.5607 -1.5238 -1.3902 -1.3040 -0.9398 -0.7913 1.7068 1.7419 3.0934 3.1475 4.1316 4.1488 9.9206 9.9288 11.1579 11.1712 14.1801 14.2319 14.7055 14.7354 k = 0.3685 0.2128 0.6018 ( 1422 PWs) bands (ev): -6.1753 -6.1724 -2.1849 -2.0842 -2.0560 -1.7337 -1.5610 -1.5319 -1.3846 -1.3054 -0.9414 -0.7876 1.7055 1.7424 3.0748 3.1274 4.1659 4.1838 9.9563 9.9663 11.2275 11.2450 14.1127 14.1722 14.6148 14.6412 k = 0.3621 0.2090 0.5913 ( 1416 PWs) bands (ev): -6.1781 -6.1751 -2.1855 -2.0930 -2.0525 -1.7330 -1.5612 -1.5397 -1.3792 -1.3070 -0.9444 -0.7857 1.7049 1.7435 3.0619 3.1129 4.2012 4.2200 9.9911 10.0028 11.2896 11.3114 14.0369 14.1049 14.5271 14.5495 k = 0.3556 0.2053 0.5807 ( 1424 PWs) bands (ev): -6.1812 -6.1783 -2.1863 -2.1019 -2.0491 -1.7330 -1.5613 -1.5473 -1.3744 -1.3087 -0.9492 -0.7859 1.7054 1.7453 3.0547 3.1040 4.2376 4.2571 10.0248 10.0379 11.3438 11.3699 13.9531 14.0296 14.4421 14.4603 k = 0.3491 0.2016 0.5701 ( 1422 PWs) bands (ev): -6.1847 -6.1817 -2.1870 -2.1106 -2.0460 -1.7335 -1.5614 -1.5546 -1.3699 -1.3105 -0.9558 -0.7883 1.7073 1.7483 3.0532 3.1009 4.2750 4.2952 10.0570 10.0714 11.3900 11.4203 13.8620 13.9466 14.3594 14.3736 k = 0.3427 0.1978 0.5596 ( 1430 PWs) bands (ev): -6.1886 -6.1856 -2.1877 -2.1191 -2.0434 -1.7347 -1.5616 -1.5615 -1.3659 -1.3125 -0.9644 -0.7930 1.7112 1.7530 3.0575 3.1035 4.3132 4.3340 10.0875 10.1029 11.4285 11.4629 13.7653 13.8571 14.2790 14.2896 k = 0.3362 0.1941 0.5490 ( 1430 PWs) bands (ev): -6.1929 -6.1899 -2.1885 -2.1274 -2.0412 -1.7365 -1.5682 -1.5616 -1.3623 -1.3146 -0.9750 -0.8001 1.7175 1.7597 3.0672 3.1116 4.3521 4.3737 10.1157 10.1319 11.4602 11.4983 13.6643 13.7624 14.2006 14.2082 k = 0.3297 0.1904 0.5385 ( 1430 PWs) bands (ev): -6.1976 -6.1947 -2.1893 -2.1355 -2.0394 -1.7392 -1.5743 -1.5616 -1.3593 -1.3167 -0.9877 -0.8096 1.7267 1.7689 3.0823 3.1252 4.3917 4.4139 10.1410 10.1579 11.4860 11.5277 13.5606 13.6638 14.1244 14.1295 k = 0.3233 0.1866 0.5279 ( 1428 PWs) bands (ev): -6.2027 -6.1999 -2.1901 -2.1433 -2.0382 -1.7426 -1.5800 -1.5617 -1.3567 -1.3190 -1.0024 -0.8216 1.7391 1.7811 3.1025 3.1440 4.4319 4.4548 10.1630 10.1802 11.5073 11.5522 13.4553 13.5627 14.0504 14.0535 k = 0.3168 0.1829 0.5173 ( 1428 PWs) bands (ev): -6.2084 -6.2055 -2.1910 -2.1510 -2.0376 -1.7468 -1.5853 -1.5618 -1.3547 -1.3214 -1.0192 -0.8358 1.7551 1.7965 3.1275 3.1678 4.4725 4.4960 10.1808 10.1982 11.5255 11.5735 13.3494 13.4601 13.9786 13.9802 k = 0.3103 0.1792 0.5068 ( 1432 PWs) bands (ev): -6.2145 -6.2117 -2.1920 -2.1584 -2.0375 -1.7519 -1.5902 -1.5620 -1.3532 -1.3240 -1.0378 -0.8523 1.7750 1.8154 3.1572 3.1963 4.5136 4.5377 10.1939 10.2110 11.5420 11.5930 13.2437 13.3570 13.9092 13.9096 k = 0.3039 0.1754 0.4962 ( 1428 PWs) bands (ev): -6.2211 -6.2184 -2.1930 -2.1656 -2.0380 -1.7577 -1.5947 -1.5622 -1.3522 -1.3266 -1.0581 -0.8709 1.7990 1.8382 3.1911 3.2293 4.5549 4.5796 10.2014 10.2182 11.5584 11.6122 13.1389 13.2543 13.8416 13.8422 k = 0.2974 0.1717 0.4857 ( 1428 PWs) bands (ev): -6.2282 -6.2256 -2.1941 -2.1727 -2.0391 -1.7645 -1.5988 -1.5625 -1.3516 -1.3295 -1.0800 -0.8913 1.8273 1.8649 3.2292 3.2665 4.5965 4.6217 10.2029 10.2189 11.5759 11.6326 13.0357 13.1527 13.7762 13.7776 k = 0.2909 0.1680 0.4751 ( 1426 PWs) bands (ev): -6.2359 -6.2333 -2.1953 -2.1795 -2.0409 -1.7721 -1.6027 -1.5630 -1.3516 -1.3325 -1.1031 -0.9135 1.8599 1.8958 3.2712 3.3077 4.6381 4.6639 10.1977 10.2128 11.5956 11.6552 12.9345 13.0527 13.7134 13.7154 k = 0.2845 0.1642 0.4646 ( 1420 PWs) bands (ev): -6.2440 -6.2415 -2.1965 -2.1862 -2.0432 -1.7807 -1.6062 -1.5635 -1.3521 -1.3356 -1.1271 -0.9370 1.8969 1.9309 3.3167 3.3526 4.6798 4.7060 10.1856 10.1995 11.6184 11.6809 12.8358 12.9549 13.6531 13.6555 k = 0.2780 0.1605 0.4540 ( 1420 PWs) bands (ev): -6.2527 -6.2503 -2.1978 -2.1927 -2.0461 -1.7900 -1.6096 -1.5643 -1.3530 -1.3390 -1.1519 -0.9616 1.9383 1.9702 3.3657 3.4010 4.7213 4.7481 10.1664 10.1790 11.6447 11.7103 12.7401 12.8598 13.5952 13.5979 k = 0.2716 0.1568 0.4434 ( 1420 PWs) bands (ev): -6.2619 -6.2596 -2.1993 -2.1990 -2.0496 -1.8003 -1.6129 -1.5653 -1.3544 -1.3426 -1.1770 -0.9871 1.9840 2.0138 3.4179 3.4527 4.7627 4.7899 10.1402 10.1513 11.6748 11.7436 12.6479 12.7679 13.5396 13.5425 k = 0.2651 0.1530 0.4329 ( 1422 PWs) bands (ev): -6.2717 -6.2695 -2.2051 -2.2009 -2.0537 -1.8115 -1.6162 -1.5665 -1.3562 -1.3464 -1.2021 -1.0131 2.0340 2.0614 3.4730 3.5074 4.8039 4.8315 10.1072 10.1166 11.7085 11.7806 12.5595 12.6798 13.4862 13.4892 k = 0.2586 0.1493 0.4223 ( 1422 PWs) bands (ev): -6.2819 -6.2799 -2.2111 -2.2025 -2.0584 -1.8235 -1.6195 -1.5681 -1.3584 -1.3505 -1.2269 -1.0393 2.0881 2.1131 3.5309 3.5649 4.8447 4.8726 10.0677 10.0753 11.7453 11.8209 12.4756 12.5961 13.4350 13.4379 k = 0.2522 0.1456 0.4118 ( 1422 PWs) bands (ev): -6.2927 -6.2907 -2.2169 -2.2043 -2.0636 -1.8364 -1.6229 -1.5699 -1.3610 -1.3547 -1.2512 -1.0655 2.1463 2.1689 3.5914 3.6250 4.8850 4.9133 10.0221 10.0279 11.7846 11.8636 12.3971 12.5174 13.3857 13.3885 k = 0.2457 0.1418 0.4012 ( 1420 PWs) bands (ev): -6.3040 -6.3021 -2.2226 -2.2062 -2.0694 -1.8502 -1.6266 -1.5723 -1.3640 -1.3592 -1.2744 -1.0913 2.2084 2.2284 3.6542 3.6875 4.9249 4.9535 9.9710 9.9749 11.8250 11.9068 12.3255 12.4450 13.3383 13.3408 k = 0.2392 0.1381 0.3907 ( 1420 PWs) bands (ev): -6.3157 -6.3140 -2.2281 -2.2082 -2.0757 -1.8648 -1.6305 -1.5750 -1.3672 -1.3639 -1.2965 -1.1165 2.2742 2.2917 3.7192 3.7522 4.9642 4.9930 9.9148 9.9168 11.8646 11.9471 12.2640 12.3802 13.2926 13.2948 k = 0.2328 0.1344 0.3801 ( 1420 PWs) bands (ev): -6.3279 -6.3263 -2.2335 -2.2103 -2.0825 -1.8803 -1.6347 -1.5783 -1.3708 -1.3688 -1.3172 -1.1408 2.3436 2.3587 3.7861 3.8189 5.0028 5.0318 9.8540 9.8541 11.9004 11.9768 12.2201 12.3259 13.2484 13.2502 k = 0.2263 0.1307 0.3695 ( 1420 PWs) bands (ev): -6.3406 -6.3391 -2.2388 -2.2125 -2.0897 -1.8965 -1.6394 -1.5823 -1.3748 -1.3739 -1.3362 -1.1641 2.4165 2.4291 3.8549 3.8873 5.0407 5.0699 9.7873 9.7891 11.9275 11.9825 12.2064 12.2865 13.2057 13.2069 k = 0.2198 0.1269 0.3590 ( 1414 PWs) bands (ev): -6.3537 -6.3523 -2.2438 -2.2149 -2.0974 -1.9135 -1.6444 -1.5868 -1.3791 -1.3791 -1.3533 -1.1861 2.4927 2.5028 3.9251 3.9573 5.0778 5.1071 9.7168 9.7205 11.9399 11.9601 12.2266 12.2674 13.1643 13.1647 k = 0.2134 0.1232 0.3484 ( 1412 PWs) bands (ev): -6.3671 -6.3658 -2.2488 -2.2173 -2.1054 -1.9311 -1.6498 -1.5922 -1.3844 -1.3842 -1.3679 -1.2066 2.5721 2.5798 3.9968 4.0286 5.1140 5.1434 9.6430 9.6486 11.9225 11.9342 12.2674 12.2714 13.1237 13.1242 k = 0.2069 0.1195 0.3379 ( 1412 PWs) bands (ev): -6.3809 -6.3797 -2.2536 -2.2199 -2.1138 -1.9492 -1.6557 -1.5983 -1.3911 -1.3896 -1.3791 -1.2257 2.6544 2.6599 4.0695 4.1011 5.1493 5.1788 9.5663 9.5736 11.8806 11.9139 12.2945 12.3170 13.0835 13.0852 k = 0.2004 0.1157 0.3273 ( 1412 PWs) bands (ev): -6.3950 -6.3939 -2.2583 -2.2226 -2.1225 -1.9679 -1.6620 -1.6052 -1.4001 -1.3948 -1.3864 -1.2433 2.7397 2.7428 4.1432 4.1745 5.1837 5.2131 9.4870 9.4961 11.8394 11.8857 12.3291 12.3698 13.0443 13.0474 k = 0.1940 0.1120 0.3167 ( 1412 PWs) bands (ev): -6.4094 -6.4084 -2.2629 -2.2255 -2.1314 -1.9868 -1.6686 -1.6130 -1.4096 -1.3998 -1.3917 -1.2593 2.8276 2.8286 4.2176 4.2485 5.2170 5.2463 9.4055 9.4161 11.8009 11.8549 12.3694 12.4230 13.0059 13.0108 k = 0.1875 0.1083 0.3062 ( 1412 PWs) bands (ev): -6.4240 -6.4231 -2.2673 -2.2284 -2.1406 -2.0059 -1.6755 -1.6215 -1.4180 -1.4045 -1.3964 -1.2738 2.9171 2.9182 4.2924 4.3230 5.2493 5.2785 9.3220 9.3340 11.7662 11.8246 12.4110 12.4748 12.9685 12.9756 k = 0.1810 0.1045 0.2956 ( 1408 PWs) bands (ev): -6.4388 -6.4380 -2.2716 -2.2314 -2.1498 -2.0250 -1.6826 -1.6307 -1.4253 -1.4089 -1.4007 -1.2870 3.0082 3.0112 4.3675 4.3977 5.2805 5.3095 9.2367 9.2501 11.7357 11.7966 12.4511 12.5236 12.9323 12.9420 k = 0.1746 0.1008 0.2851 ( 1404 PWs) bands (ev): -6.4537 -6.4530 -2.2757 -2.2345 -2.1592 -2.0441 -1.6899 -1.6404 -1.4314 -1.4128 -1.4048 -1.2989 3.1016 3.1065 4.4425 4.4724 5.3106 5.3393 9.1498 9.1644 11.7095 11.7718 12.4876 12.5678 12.8977 12.9106 k = 0.1681 0.0971 0.2745 ( 1400 PWs) bands (ev): -6.4687 -6.4681 -2.2797 -2.2377 -2.1686 -2.0629 -1.6973 -1.6507 -1.4364 -1.4163 -1.4088 -1.3097 3.1974 3.2040 4.5174 4.5468 5.3395 5.3679 9.0616 9.0772 11.6880 11.7508 12.5184 12.6054 12.8658 12.8821 k = 0.1616 0.0933 0.2640 ( 1400 PWs) bands (ev): -6.4838 -6.4832 -2.2835 -2.2410 -2.1780 -2.0815 -1.7048 -1.6613 -1.4405 -1.4194 -1.4126 -1.3195 3.2954 3.3036 4.5917 4.6207 5.3673 5.3953 8.9722 8.9886 11.6710 11.7339 12.5416 12.6340 12.8382 12.8572 k = 0.1552 0.0896 0.2534 ( 1400 PWs) bands (ev): -6.4988 -6.4983 -2.2872 -2.2443 -2.1874 -2.0996 -1.7122 -1.6721 -1.4437 -1.4220 -1.4161 -1.3285 3.3953 3.4051 4.6653 4.6938 5.3939 5.4215 8.8817 8.8988 11.6587 11.7213 12.5554 12.6497 12.8179 12.8368 k = 0.1487 0.0859 0.2428 ( 1402 PWs) bands (ev): -6.5137 -6.5133 -2.2907 -2.2477 -2.1967 -2.1172 -1.7196 -1.6830 -1.4461 -1.4243 -1.4195 -1.3367 3.4972 3.5083 4.7380 4.7660 5.4193 5.4464 8.7902 8.8078 11.6510 11.7130 12.5589 12.6497 12.8071 12.8212 k = 0.1422 0.0821 0.2323 ( 1402 PWs) bands (ev): -6.5286 -6.5282 -2.2941 -2.2512 -2.2058 -2.1342 -1.7269 -1.6939 -1.4480 -1.4261 -1.4226 -1.3443 3.6009 3.6132 4.8094 4.8369 5.4435 5.4700 8.6980 8.7159 11.6478 11.7091 12.5526 12.6354 12.8039 12.8093 k = 0.1358 0.0784 0.2217 ( 1402 PWs) bands (ev): -6.5432 -6.5429 -2.2973 -2.2546 -2.2147 -2.1506 -1.7340 -1.7045 -1.4492 -1.4275 -1.4255 -1.3514 3.7062 3.7197 4.8794 4.9062 5.4665 5.4925 8.6049 8.6229 11.6490 11.7094 12.5383 12.6121 12.7991 12.8029 k = 0.1293 0.0747 0.2112 ( 1406 PWs) bands (ev): -6.5576 -6.5573 -2.3003 -2.2582 -2.2235 -2.1662 -1.7411 -1.7150 -1.4501 -1.4287 -1.4281 -1.3579 3.8130 3.8274 4.9477 4.9739 5.4883 5.5136 8.5112 8.5292 11.6545 11.7139 12.5183 12.5842 12.7884 12.7995 k = 0.1228 0.0709 0.2006 ( 1406 PWs) bands (ev): -6.5717 -6.5715 -2.3031 -2.2617 -2.2319 -2.1811 -1.7479 -1.7251 -1.4506 -1.4305 -1.4296 -1.3640 3.9211 3.9364 5.0141 5.0396 5.5089 5.5336 8.4168 8.4346 11.6641 11.7223 12.4946 12.5543 12.7752 12.7915 k = 0.1164 0.0672 0.1900 ( 1406 PWs) bands (ev): -6.5855 -6.5853 -2.3058 -2.2652 -2.2401 -2.1952 -1.7545 -1.7348 -1.4507 -1.4326 -1.4302 -1.3698 4.0304 4.0464 5.0783 5.1031 5.5283 5.5523 8.3219 8.3393 11.6776 11.7344 12.4689 12.5238 12.7585 12.7779 k = 0.1099 0.0635 0.1795 ( 1412 PWs) bands (ev): -6.5988 -6.5987 -2.3082 -2.2688 -2.2479 -2.2086 -1.7610 -1.7441 -1.4506 -1.4344 -1.4307 -1.3752 4.1407 4.1573 5.1401 5.1642 5.5466 5.5698 8.2265 8.2433 11.6945 11.7498 12.4423 12.4935 12.7379 12.7587 k = 0.1034 0.0597 0.1689 ( 1412 PWs) bands (ev): -6.6117 -6.6116 -2.3105 -2.2723 -2.2554 -2.2211 -1.7671 -1.7529 -1.4503 -1.4360 -1.4310 -1.3803 4.2518 4.2689 5.1994 5.2227 5.5637 5.5861 8.1306 8.1467 11.7145 11.7681 12.4158 12.4640 12.7135 12.7345 k = 0.0970 0.0560 0.1584 ( 1420 PWs) bands (ev): -6.6241 -6.6240 -2.3125 -2.2758 -2.2626 -2.2328 -1.7731 -1.7612 -1.4498 -1.4373 -1.4313 -1.3852 4.3636 4.3809 5.2560 5.2784 5.5797 5.6012 8.0343 8.0496 11.7372 11.7888 12.3901 12.4358 12.6857 12.7060 k = 0.0905 0.0523 0.1478 ( 1420 PWs) bands (ev): -6.6360 -6.6359 -2.3143 -2.2792 -2.2694 -2.2436 -1.7787 -1.7690 -1.4492 -1.4383 -1.4314 -1.3897 4.4756 4.4931 5.3096 5.3312 5.5946 5.6152 7.9378 7.9520 11.7619 11.8112 12.3658 12.4091 12.6553 12.6742 k = 0.0841 0.0485 0.1373 ( 1419 PWs) bands (ev): -6.6472 -6.6472 -2.3159 -2.2825 -2.2757 -2.2536 -1.7840 -1.7762 -1.4485 -1.4390 -1.4314 -1.3941 4.5878 4.6053 5.3601 5.3808 5.6084 5.6281 7.8410 7.8542 11.7880 11.8344 12.3437 12.3846 12.6231 12.6400 k = 0.0776 0.0448 0.1267 ( 1419 PWs) bands (ev): -6.6578 -6.6578 -2.3172 -2.2858 -2.2816 -2.2629 -1.7891 -1.7828 -1.4478 -1.4394 -1.4314 -1.3982 4.6998 4.7171 5.4074 5.4272 5.6211 5.6400 7.7443 7.7562 11.8145 11.8575 12.3245 12.3626 12.5900 12.6047 k = 0.0711 0.0411 0.1161 ( 1423 PWs) bands (ev): -6.6677 -6.6677 -2.3184 -2.2890 -2.2872 -2.2713 -1.7938 -1.7890 -1.4471 -1.4395 -1.4314 -1.4021 4.8111 4.8282 5.4512 5.4701 5.6329 5.6507 7.6477 7.6584 11.8404 11.8794 12.3088 12.3437 12.5569 12.5692 k = 0.0647 0.0373 0.1056 ( 1417 PWs) bands (ev): -6.6769 -6.6769 -2.3192 -2.2922 -2.2921 -2.2789 -1.7981 -1.7945 -1.4462 -1.4394 -1.4314 -1.4058 4.9215 4.9381 5.4916 5.5096 5.6436 5.6605 7.5516 7.5609 11.8647 11.8988 12.2977 12.3285 12.5246 12.5345 k = 0.0582 0.0336 0.0950 ( 1417 PWs) bands (ev): -6.6854 -6.6853 -2.3199 -2.2968 -2.2951 -2.2858 -1.8021 -1.7995 -1.4454 -1.4391 -1.4314 -1.4093 5.0302 5.0463 5.5284 5.5453 5.6533 5.6693 7.4564 7.4643 11.8862 11.9147 12.2916 12.3175 12.4937 12.5014 k = 0.0517 0.0299 0.0845 ( 1417 PWs) bands (ev): -6.6930 -6.6930 -2.3203 -2.3009 -2.2980 -2.2919 -1.8058 -1.8039 -1.4445 -1.4386 -1.4314 -1.4126 5.1366 5.1519 5.5614 5.5774 5.6622 5.6772 7.3626 7.3691 11.9039 11.9263 12.2908 12.3114 12.4649 12.4706 k = 0.0453 0.0261 0.0739 ( 1421 PWs) bands (ev): -6.6998 -6.6998 -2.3205 -2.3046 -2.3008 -2.2972 -1.8091 -1.8078 -1.4436 -1.4381 -1.4314 -1.4158 5.2397 5.2541 5.5906 5.6056 5.6702 5.6843 7.2711 7.2762 11.9171 11.9335 12.2949 12.3100 12.4388 12.4427 k = 0.0388 0.0224 0.0633 ( 1425 PWs) bands (ev): -6.7058 -6.7057 -2.3205 -2.3078 -2.3034 -2.3019 -1.8120 -1.8112 -1.4426 -1.4374 -1.4316 -1.4189 5.3382 5.3515 5.6160 5.6298 5.6776 5.6906 7.1830 7.1868 11.9258 11.9367 12.3028 12.3130 12.4156 12.4181 k = 0.0323 0.0187 0.0528 ( 1425 PWs) bands (ev): -6.7108 -6.7108 -2.3202 -2.3104 -2.3059 -2.3057 -1.8144 -1.8140 -1.4414 -1.4367 -1.4317 -1.4217 5.4304 5.4422 5.6374 5.6499 5.6845 5.6962 7.0998 7.1024 11.9305 11.9370 12.3131 12.3193 12.3956 12.3971 k = 0.0259 0.0149 0.0422 ( 1425 PWs) bands (ev): -6.7150 -6.7150 -2.3197 -2.3126 -2.3091 -2.3081 -1.8165 -1.8162 -1.4401 -1.4360 -1.4319 -1.4244 5.5137 5.5238 5.6551 5.6657 5.6913 5.7012 7.0238 7.0254 11.9321 11.9355 12.3241 12.3273 12.3791 12.3799 k = 0.0194 0.0112 0.0317 ( 1425 PWs) bands (ev): -6.7183 -6.7183 -2.3190 -2.3142 -2.3117 -2.3103 -1.8181 -1.8180 -1.4387 -1.4353 -1.4322 -1.4269 5.5843 5.5922 5.6700 5.6777 5.6980 5.7055 6.9580 6.9588 11.9319 11.9333 12.3343 12.3356 12.3661 12.3665 k = 0.0129 0.0075 0.0211 ( 1421 PWs) bands (ev): -6.7206 -6.7206 -2.3181 -2.3152 -2.3136 -2.3122 -1.8193 -1.8192 -1.4371 -1.4346 -1.4325 -1.4292 5.6364 5.6407 5.6849 5.6887 5.7042 5.7089 6.9062 6.9065 11.9308 11.9312 12.3424 12.3428 12.3568 12.3569 k = 0.0065 0.0037 0.0106 ( 1411 PWs) bands (ev): -6.7220 -6.7220 -2.3169 -2.3156 -2.3148 -2.3140 -1.8199 -1.8199 -1.4353 -1.4340 -1.4329 -1.4314 5.6623 5.6629 5.7027 5.7028 5.7087 5.7109 6.8727 6.8727 11.9297 11.9298 12.3475 12.3476 12.3512 12.3512 k = 0.0000 0.0000 0.0000 ( 1411 PWs) bands (ev): -6.7225 -6.7225 -2.3155 -2.3155 -2.3155 -2.3155 -1.8202 -1.8202 -1.4334 -1.4334 -1.4334 -1.4334 5.6681 5.6681 5.7110 5.7110 5.7110 5.7110 6.8610 6.8610 11.9293 11.9293 12.3493 12.3493 12.3493 12.3493 k = 0.0000 0.0000 0.0000 ( 1411 PWs) bands (ev): -6.7225 -6.7225 -2.3155 -2.3155 -2.3155 -2.3155 -1.8202 -1.8202 -1.4334 -1.4334 -1.4334 -1.4334 5.6681 5.6681 5.7110 5.7110 5.7110 5.7110 6.8610 6.8610 11.9293 11.9293 12.3493 12.3493 12.3493 12.3493 k = 0.0106 0.0061 0.0043 ( 1411 PWs) bands (ev): -6.7220 -6.7220 -2.3170 -2.3152 -2.3152 -2.3139 -1.8199 -1.8199 -1.4354 -1.4335 -1.4335 -1.4313 5.6624 5.6624 5.7025 5.7025 5.7089 5.7112 6.8729 6.8729 11.9298 11.9298 12.3478 12.3478 12.3509 12.3509 k = 0.0213 0.0123 0.0087 ( 1417 PWs) bands (ev): -6.7206 -6.7206 -2.3182 -2.3143 -2.3143 -2.3121 -1.8192 -1.8192 -1.4372 -1.4336 -1.4336 -1.4290 5.6365 5.6365 5.6875 5.6875 5.7048 5.7095 6.9069 6.9069 11.9311 11.9311 12.3435 12.3435 12.3558 12.3558 k = 0.0319 0.0184 0.0130 ( 1429 PWs) bands (ev): -6.7182 -6.7182 -2.3193 -2.3127 -2.3127 -2.3102 -1.8180 -1.8180 -1.4388 -1.4339 -1.4339 -1.4266 5.5827 5.5827 5.6774 5.6774 5.6989 5.7058 6.9594 6.9594 11.9330 11.9330 12.3370 12.3370 12.3640 12.3640 k = 0.0426 0.0246 0.0174 ( 1429 PWs) bands (ev): -6.7149 -6.7149 -2.3202 -2.3105 -2.3105 -2.3081 -1.8163 -1.8163 -1.4402 -1.4341 -1.4341 -1.4240 5.5089 5.5089 5.6687 5.6687 5.6912 5.7003 7.0258 7.0258 11.9350 11.9350 12.3290 12.3290 12.3752 12.3753 k = 0.0532 0.0307 0.0217 ( 1429 PWs) bands (ev): -6.7107 -6.7107 -2.3209 -2.3076 -2.3076 -2.3059 -1.8141 -1.8141 -1.4414 -1.4345 -1.4345 -1.4212 5.4215 5.4215 5.6592 5.6592 5.6816 5.6930 7.1019 7.1019 11.9364 11.9364 12.3207 12.3207 12.3895 12.3896 k = 0.0638 0.0369 0.0261 ( 1435 PWs) bands (ev): -6.7055 -6.7055 -2.3215 -2.3041 -2.3041 -2.3036 -1.8115 -1.8115 -1.4424 -1.4349 -1.4349 -1.4184 5.3244 5.3244 5.6483 5.6483 5.6703 5.6838 7.1848 7.1848 11.9366 11.9366 12.3133 12.3133 12.4065 12.4067 k = 0.0745 0.0430 0.0304 ( 1435 PWs) bands (ev): -6.6995 -6.6995 -2.3218 -2.3011 -2.2999 -2.2999 -1.8083 -1.8083 -1.4431 -1.4353 -1.4353 -1.4153 5.2200 5.2200 5.6359 5.6359 5.6574 5.6729 7.2718 7.2718 11.9347 11.9347 12.3084 12.3084 12.4263 12.4266 k = 0.0851 0.0491 0.0347 ( 1429 PWs) bands (ev): -6.6926 -6.6926 -2.3220 -2.2985 -2.2950 -2.2950 -1.8047 -1.8047 -1.4436 -1.4357 -1.4357 -1.4122 5.1100 5.1100 5.6218 5.6218 5.6429 5.6604 7.3613 7.3613 11.9300 11.9300 12.3072 12.3072 12.4484 12.4488 k = 0.0957 0.0553 0.0391 ( 1429 PWs) bands (ev): -6.6849 -6.6849 -2.3219 -2.2959 -2.2895 -2.2895 -1.8006 -1.8006 -1.4438 -1.4361 -1.4361 -1.4089 4.9959 4.9959 5.6063 5.6063 5.6268 5.6462 7.4519 7.4519 11.9224 11.9224 12.3104 12.3104 12.4726 12.4732 k = 0.1064 0.0614 0.0434 ( 1423 PWs) bands (ev): -6.6764 -6.6764 -2.3217 -2.2931 -2.2832 -2.2832 -1.7961 -1.7961 -1.4438 -1.4365 -1.4365 -1.4055 4.8784 4.8784 5.5893 5.5893 5.6094 5.6306 7.5425 7.5425 11.9122 11.9122 12.3185 12.3185 12.4987 12.4995 k = 0.1170 0.0676 0.0478 ( 1423 PWs) bands (ev): -6.6671 -6.6671 -2.3213 -2.2903 -2.2763 -2.2763 -1.7911 -1.7911 -1.4435 -1.4369 -1.4369 -1.4020 4.7584 4.7584 5.5710 5.5710 5.5907 5.6136 7.6325 7.6325 11.9000 11.9000 12.3312 12.3312 12.5262 12.5274 k = 0.1277 0.0737 0.0521 ( 1423 PWs) bands (ev): -6.6571 -6.6571 -2.3208 -2.2875 -2.2687 -2.2687 -1.7856 -1.7856 -1.4430 -1.4371 -1.4371 -1.3984 4.6362 4.6362 5.5514 5.5514 5.5708 5.5953 7.7210 7.7210 11.8868 11.8868 12.3480 12.3480 12.5549 12.5564 k = 0.1383 0.0798 0.0565 ( 1423 PWs) bands (ev): -6.6464 -6.6464 -2.3201 -2.2847 -2.2604 -2.2604 -1.7798 -1.7798 -1.4422 -1.4373 -1.4373 -1.3948 4.5124 4.5124 5.5307 5.5307 5.5498 5.5757 7.8075 7.8075 11.8740 11.8740 12.3682 12.3682 12.5844 12.5861 k = 0.1489 0.0860 0.0608 ( 1423 PWs) bands (ev): -6.6351 -6.6351 -2.3192 -2.2819 -2.2514 -2.2514 -1.7736 -1.7736 -1.4411 -1.4372 -1.4372 -1.3910 4.3872 4.3872 5.5089 5.5089 5.5278 5.5551 7.8915 7.8915 11.8625 11.8625 12.3910 12.3910 12.6142 12.6163 k = 0.1596 0.0921 0.0651 ( 1417 PWs) bands (ev): -6.6232 -6.6232 -2.3182 -2.2791 -2.2416 -2.2416 -1.7669 -1.7669 -1.4397 -1.4369 -1.4369 -1.3872 4.2611 4.2611 5.4862 5.4862 5.5050 5.5336 7.9725 7.9725 11.8534 11.8534 12.4156 12.4156 12.6440 12.6464 k = 0.1702 0.0983 0.0695 ( 1417 PWs) bands (ev): -6.6108 -6.6108 -2.3171 -2.2764 -2.2312 -2.2312 -1.7600 -1.7600 -1.4381 -1.4363 -1.4363 -1.3833 4.1343 4.1343 5.4627 5.4627 5.4815 5.5111 8.0502 8.0502 11.8478 11.8478 12.4413 12.4413 12.6732 12.6760 k = 0.1809 0.1044 0.0738 ( 1414 PWs) bands (ev): -6.5980 -6.5980 -2.3159 -2.2737 -2.2200 -2.2200 -1.7527 -1.7527 -1.4362 -1.4354 -1.4354 -1.3794 4.0070 4.0070 5.4386 5.4386 5.4573 5.4879 8.1240 8.1240 11.8464 11.8464 12.4674 12.4674 12.7016 12.7046 k = 0.1915 0.1106 0.0782 ( 1414 PWs) bands (ev): -6.5847 -6.5847 -2.3146 -2.2711 -2.2082 -2.2082 -1.7452 -1.7452 -1.4340 -1.4340 -1.4339 -1.3755 3.8794 3.8794 5.4139 5.4139 5.4327 5.4641 8.1937 8.1937 11.8499 11.8499 12.4934 12.4934 12.7286 12.7319 k = 0.2021 0.1167 0.0825 ( 1414 PWs) bands (ev): -6.5710 -6.5710 -2.3131 -2.2686 -2.1958 -2.1958 -1.7375 -1.7375 -1.4321 -1.4321 -1.4314 -1.3715 3.7517 3.7517 5.3887 5.3887 5.4077 5.4398 8.2589 8.2589 11.8588 11.8588 12.5187 12.5187 12.7539 12.7575 k = 0.2128 0.1228 0.0869 ( 1414 PWs) bands (ev): -6.5571 -6.5571 -2.3116 -2.2662 -2.1827 -2.1827 -1.7296 -1.7296 -1.4295 -1.4295 -1.4286 -1.3675 3.6243 3.6243 5.3633 5.3633 5.3824 5.4151 8.3195 8.3195 11.8736 11.8736 12.5428 12.5428 12.7772 12.7809 k = 0.2234 0.1290 0.0912 ( 1408 PWs) bands (ev): -6.5429 -6.5429 -2.3100 -2.2640 -2.1690 -2.1690 -1.7217 -1.7217 -1.4261 -1.4261 -1.4255 -1.3635 3.4972 3.4972 5.3376 5.3376 5.3571 5.3901 8.3753 8.3753 11.8944 11.8944 12.5654 12.5654 12.7981 12.8019 k = 0.2340 0.1351 0.0955 ( 1405 PWs) bands (ev): -6.5286 -6.5286 -2.3083 -2.2618 -2.1547 -2.1547 -1.7138 -1.7138 -1.4222 -1.4218 -1.4218 -1.3595 3.3708 3.3708 5.3119 5.3119 5.3317 5.3649 8.4262 8.4262 11.9213 11.9213 12.5862 12.5862 12.8164 12.8203 k = 0.2447 0.1413 0.0999 ( 1405 PWs) bands (ev): -6.5142 -6.5142 -2.3065 -2.2599 -2.1400 -2.1400 -1.7060 -1.7060 -1.4186 -1.4165 -1.4165 -1.3555 3.2451 3.2451 5.2862 5.2862 5.3063 5.3397 8.4721 8.4721 11.9545 11.9545 12.6049 12.6049 12.8319 12.8358 k = 0.2553 0.1474 0.1042 ( 1405 PWs) bands (ev): -6.4997 -6.4997 -2.3047 -2.2580 -2.1248 -2.1248 -1.6984 -1.6984 -1.4147 -1.4099 -1.4099 -1.3516 3.1204 3.1204 5.2606 5.2606 5.2812 5.3145 8.5132 8.5132 11.9937 11.9937 12.6213 12.6213 12.8446 12.8484 k = 0.2660 0.1536 0.1086 ( 1411 PWs) bands (ev): -6.4853 -6.4853 -2.3028 -2.2564 -2.1093 -2.1093 -1.6912 -1.6912 -1.4107 -1.4021 -1.4021 -1.3478 2.9969 2.9969 5.2353 5.2353 5.2564 5.2895 8.5495 8.5495 12.0387 12.0387 12.6354 12.6354 12.8544 12.8580 k = 0.2766 0.1597 0.1129 ( 1417 PWs) bands (ev): -6.4710 -6.4710 -2.3009 -2.2549 -2.0936 -2.0936 -1.6844 -1.6844 -1.4065 -1.3927 -1.3927 -1.3441 2.8749 2.8749 5.2103 5.2103 5.2320 5.2648 8.5812 8.5812 12.0889 12.0889 12.6472 12.6472 12.8613 12.8648 k = 0.2872 0.1658 0.1173 ( 1411 PWs) bands (ev): -6.4568 -6.4568 -2.2990 -2.2536 -2.0776 -2.0776 -1.6781 -1.6781 -1.4020 -1.3816 -1.3816 -1.3404 2.7545 2.7545 5.1858 5.1858 5.2081 5.2404 8.6087 8.6087 12.1440 12.1440 12.6567 12.6567 12.8656 12.8688 k = 0.2979 0.1720 0.1216 ( 1423 PWs) bands (ev): -6.4429 -6.4429 -2.2970 -2.2525 -2.0616 -2.0616 -1.6724 -1.6724 -1.3974 -1.3689 -1.3689 -1.3369 2.6361 2.6361 5.1618 5.1618 5.1848 5.2165 8.6321 8.6321 12.2031 12.2031 12.6643 12.6643 12.8673 12.8703 k = 0.3085 0.1781 0.1259 ( 1423 PWs) bands (ev): -6.4293 -6.4293 -2.2950 -2.2516 -2.0456 -2.0456 -1.6673 -1.6673 -1.3927 -1.3544 -1.3544 -1.3335 2.5199 2.5199 5.1385 5.1385 5.1622 5.1931 8.6518 8.6518 12.2655 12.2655 12.6702 12.6702 12.8668 12.8694 k = 0.3191 0.1843 0.1303 ( 1417 PWs) bands (ev): -6.4160 -6.4160 -2.2930 -2.2508 -2.0298 -2.0298 -1.6629 -1.6629 -1.3878 -1.3380 -1.3380 -1.3303 2.4061 2.4061 5.1159 5.1159 5.1404 5.1704 8.6682 8.6682 12.3302 12.3302 12.6748 12.6748 12.8642 12.8665 k = 0.3298 0.1904 0.1346 ( 1411 PWs) bands (ev): -6.4031 -6.4031 -2.2909 -2.2502 -2.0141 -2.0141 -1.6592 -1.6592 -1.3828 -1.3272 -1.3198 -1.3198 2.2951 2.2951 5.0941 5.0941 5.1195 5.1485 8.6817 8.6817 12.3957 12.3957 12.6792 12.6792 12.8598 12.8618 k = 0.3404 0.1965 0.1390 ( 1411 PWs) bands (ev): -6.3907 -6.3907 -2.2889 -2.2498 -1.9989 -1.9989 -1.6561 -1.6561 -1.3778 -1.3243 -1.3000 -1.3000 2.1871 2.1871 5.0732 5.0732 5.0994 5.1273 8.6925 8.6925 12.4600 12.4600 12.6847 12.6847 12.8540 12.8557 k = 0.3511 0.2027 0.1433 ( 1420 PWs) bands (ev): -6.3788 -6.3788 -2.2869 -2.2496 -1.9842 -1.9842 -1.6536 -1.6536 -1.3729 -1.3217 -1.2786 -1.2786 2.0825 2.0825 5.0533 5.0533 5.0804 5.1070 8.7010 8.7010 12.5192 12.5192 12.6946 12.6946 12.8471 12.8484 k = 0.3617 0.2088 0.1477 ( 1423 PWs) bands (ev): -6.3676 -6.3676 -2.2849 -2.2495 -1.9701 -1.9701 -1.6517 -1.6517 -1.3679 -1.3194 -1.2558 -1.2558 1.9817 1.9817 5.0344 5.0344 5.0625 5.0877 8.7075 8.7075 12.5664 12.5664 12.7151 12.7151 12.8392 12.8403 k = 0.3723 0.2150 0.1520 ( 1423 PWs) bands (ev): -6.3569 -6.3569 -2.2829 -2.2496 -1.9566 -1.9566 -1.6503 -1.6503 -1.3629 -1.3173 -1.2318 -1.2318 1.8850 1.8850 5.0167 5.0167 5.0458 5.0695 8.7124 8.7124 12.5951 12.5951 12.7525 12.7525 12.8308 12.8316 k = 0.3830 0.2211 0.1564 ( 1423 PWs) bands (ev): -6.3469 -6.3469 -2.2809 -2.2499 -1.9439 -1.9439 -1.6493 -1.6493 -1.3580 -1.3154 -1.2070 -1.2070 1.7930 1.7930 5.0001 5.0001 5.0302 5.0523 8.7159 8.7159 12.6076 12.6076 12.8034 12.8034 12.8221 12.8227 k = 0.3936 0.2273 0.1607 ( 1422 PWs) bands (ev): -6.3377 -6.3377 -2.2789 -2.2503 -1.9321 -1.9321 -1.6486 -1.6486 -1.3533 -1.3139 -1.1818 -1.1818 1.7060 1.7060 4.9848 4.9848 5.0159 5.0364 8.7183 8.7183 12.6114 12.6114 12.8133 12.8137 12.8601 12.8601 k = 0.4043 0.2334 0.1650 ( 1422 PWs) bands (ev): -6.3292 -6.3292 -2.2770 -2.2509 -1.9211 -1.9211 -1.6483 -1.6483 -1.3486 -1.3127 -1.1565 -1.1565 1.6246 1.6246 4.9707 4.9707 5.0029 5.0216 8.7198 8.7198 12.6111 12.6111 12.8047 12.8050 12.9171 12.9171 k = 0.4149 0.2395 0.1694 ( 1422 PWs) bands (ev): -6.3215 -6.3215 -2.2751 -2.2516 -1.9112 -1.9112 -1.6482 -1.6482 -1.3441 -1.3118 -1.1316 -1.1316 1.5493 1.5493 4.9580 4.9580 4.9913 5.0082 8.7206 8.7206 12.6089 12.6089 12.7965 12.7966 12.9717 12.9717 k = 0.4255 0.2457 0.1737 ( 1422 PWs) bands (ev): -6.3146 -6.3146 -2.2732 -2.2524 -1.9022 -1.9022 -1.6482 -1.6482 -1.3398 -1.3112 -1.1077 -1.1077 1.4808 1.4808 4.9467 4.9467 4.9811 4.9960 8.7210 8.7210 12.6058 12.6058 12.7888 12.7888 13.0225 13.0225 k = 0.4362 0.2518 0.1781 ( 1422 PWs) bands (ev): -6.3086 -6.3086 -2.2713 -2.2534 -1.8944 -1.8944 -1.6484 -1.6484 -1.3358 -1.3110 -1.0853 -1.0853 1.4196 1.4196 4.9368 4.9368 4.9724 4.9853 8.7210 8.7210 12.6024 12.6024 12.7817 12.7818 13.0682 13.0682 k = 0.4468 0.2580 0.1824 ( 1425 PWs) bands (ev): -6.3035 -6.3035 -2.2695 -2.2544 -1.8877 -1.8877 -1.6487 -1.6487 -1.3320 -1.3112 -1.0650 -1.0650 1.3664 1.3664 4.9284 4.9284 4.9651 4.9759 8.7207 8.7207 12.5991 12.5991 12.7755 12.7756 13.1080 13.1080 k = 0.4574 0.2641 0.1868 ( 1431 PWs) bands (ev): -6.2992 -6.2992 -2.2677 -2.2556 -1.8822 -1.8822 -1.6490 -1.6490 -1.3285 -1.3117 -1.0474 -1.0474 1.3218 1.3218 4.9215 4.9215 4.9593 4.9680 8.7204 8.7204 12.5961 12.5961 12.7703 12.7704 13.1414 13.1414 k = 0.4681 0.2702 0.1911 ( 1431 PWs) bands (ev): -6.2959 -6.2959 -2.2660 -2.2568 -1.8778 -1.8778 -1.6492 -1.6492 -1.3252 -1.3126 -1.0331 -1.0331 1.2865 1.2865 4.9160 4.9160 4.9550 4.9616 8.7200 8.7200 12.5937 12.5937 12.7662 12.7663 13.1678 13.1678 k = 0.4787 0.2764 0.1954 ( 1431 PWs) bands (ev): -6.2936 -6.2936 -2.2643 -2.2582 -1.8747 -1.8747 -1.6494 -1.6494 -1.3222 -1.3138 -1.0224 -1.0224 1.2608 1.2608 4.9122 4.9122 4.9523 4.9567 8.7197 8.7197 12.5919 12.5919 12.7632 12.7633 13.1870 13.1870 k = 0.4894 0.2825 0.1998 ( 1413 PWs) bands (ev): -6.2921 -6.2921 -2.2626 -2.2595 -1.8728 -1.8728 -1.6495 -1.6495 -1.3195 -1.3153 -1.0158 -1.0158 1.2452 1.2452 4.9098 4.9098 4.9511 4.9533 8.7196 8.7196 12.5908 12.5908 12.7614 12.7615 13.1986 13.1986 k = 0.5000 0.2887 0.2041 ( 1404 PWs) bands (ev): -6.2916 -6.2916 -2.2610 -2.2610 -1.8721 -1.8721 -1.6495 -1.6495 -1.3172 -1.3172 -1.0135 -1.0135 1.2400 1.2400 4.9091 4.9091 4.9514 4.9514 8.7195 8.7195 12.5904 12.5904 12.7608 12.7608 13.2025 13.2025 k = 0.5000 0.2887 0.2041 ( 1404 PWs) bands (ev): -6.2916 -6.2916 -2.2610 -2.2610 -1.8721 -1.8721 -1.6495 -1.6495 -1.3172 -1.3172 -1.0135 -1.0135 1.2400 1.2400 4.9091 4.9091 4.9514 4.9514 8.7195 8.7195 12.5904 12.5904 12.7608 12.7608 13.2025 13.2025 k = 0.5037 0.2781 0.2101 ( 1412 PWs) bands (ev): -6.2915 -6.2914 -2.2609 -2.2609 -1.8804 -1.8638 -1.6524 -1.6465 -1.3173 -1.3173 -1.0187 -1.0080 1.2404 1.2414 4.9040 4.9074 4.9482 4.9484 8.7239 8.7265 12.5769 12.5968 12.7556 12.7567 13.1991 13.2191 k = 0.5074 0.2674 0.2161 ( 1421 PWs) bands (ev): -6.2909 -6.2907 -2.2603 -2.2603 -1.8886 -1.8554 -1.6549 -1.6433 -1.3177 -1.3176 -1.0234 -1.0021 1.2425 1.2446 4.8907 4.8986 4.9391 4.9408 8.7397 8.7448 12.5536 12.5949 12.7425 12.7497 13.2091 13.2455 k = 0.5110 0.2568 0.2221 ( 1423 PWs) bands (ev): -6.2900 -6.2896 -2.2594 -2.2593 -1.8967 -1.8471 -1.6571 -1.6399 -1.3182 -1.3180 -1.0276 -0.9958 1.2464 1.2495 4.8672 4.8805 4.9268 4.9309 8.7666 8.7740 12.5173 12.5780 12.7318 12.7476 13.2288 13.2772 k = 0.5147 0.2462 0.2281 ( 1427 PWs) bands (ev): -6.2886 -6.2881 -2.2581 -2.2579 -1.9046 -1.8388 -1.6589 -1.6363 -1.3189 -1.3186 -1.0312 -0.9892 1.2520 1.2562 4.8331 4.8513 4.9136 4.9199 8.8039 8.8134 12.4681 12.5406 12.7338 12.7544 13.2538 13.3102 k = 0.5184 0.2356 0.2341 ( 1427 PWs) bands (ev): -6.2868 -6.2861 -2.2566 -2.2561 -1.9124 -1.8306 -1.6604 -1.6325 -1.3199 -1.3192 -1.0344 -0.9823 1.2594 1.2647 4.7893 4.8114 4.8998 4.9075 8.8509 8.8622 12.4088 12.4863 12.7491 12.7704 13.2802 13.3420 k = 0.5221 0.2250 0.2401 ( 1429 PWs) bands (ev): -6.2847 -6.2839 -2.2547 -2.2538 -1.9200 -1.8225 -1.6614 -1.6287 -1.3211 -1.3199 -1.0370 -0.9751 1.2684 1.2748 4.7369 4.7625 4.8846 4.8934 8.9066 8.9196 12.3427 12.4216 12.7739 12.7944 13.3056 13.3708 k = 0.5257 0.2144 0.2461 ( 1429 PWs) bands (ev): -6.2821 -6.2812 -2.2525 -2.2511 -1.9275 -1.8147 -1.6618 -1.6248 -1.3225 -1.3206 -1.0390 -0.9677 1.2791 1.2867 4.6771 4.7058 4.8678 4.8776 8.9702 8.9843 12.2724 12.3511 12.8060 12.8254 13.3284 13.3959 k = 0.5294 0.2038 0.2522 ( 1427 PWs) bands (ev): -6.2792 -6.2782 -2.2500 -2.2480 -1.9347 -1.8071 -1.6617 -1.6208 -1.3240 -1.3213 -1.0404 -0.9600 1.2914 1.3002 4.6111 4.6425 4.8492 4.8598 9.0403 9.0554 12.1998 12.2776 12.8440 12.8625 13.3480 13.4166 k = 0.5331 0.1932 0.2582 ( 1425 PWs) bands (ev): -6.2760 -6.2748 -2.2474 -2.2445 -1.9417 -1.7998 -1.6610 -1.6168 -1.3258 -1.3220 -1.0413 -0.9522 1.3052 1.3152 4.5396 4.5735 4.8287 4.8402 9.1160 9.1317 12.1264 12.2027 12.8872 12.9052 13.3640 13.4331 k = 0.5368 0.1825 0.2642 ( 1425 PWs) bands (ev): -6.2725 -6.2711 -2.2445 -2.2406 -1.9486 -1.7930 -1.6597 -1.6128 -1.3278 -1.3227 -1.0415 -0.9442 1.3204 1.3318 4.4638 4.4999 4.8065 4.8188 9.1960 9.2120 12.0532 12.1279 12.9350 12.9531 13.3765 13.4455 k = 0.5404 0.1719 0.2702 ( 1427 PWs) bands (ev): -6.2686 -6.2672 -2.2414 -2.2362 -1.9552 -1.7866 -1.6576 -1.6088 -1.3300 -1.3234 -1.0412 -0.9360 1.3371 1.3498 4.3843 4.4225 4.7827 4.7958 9.2791 9.2950 11.9812 12.0541 12.9870 13.0058 13.3860 13.4542 k = 0.5441 0.1613 0.2762 ( 1425 PWs) bands (ev): -6.2645 -6.2630 -2.2382 -2.2314 -1.9617 -1.7807 -1.6549 -1.6048 -1.3323 -1.3239 -1.0402 -0.9278 1.3550 1.3692 4.3022 4.3421 4.7574 4.7712 9.3641 9.3796 11.9112 11.9822 13.0425 13.0630 13.3933 13.4599 k = 0.5478 0.1507 0.2822 ( 1422 PWs) bands (ev): -6.2602 -6.2585 -2.2349 -2.2263 -1.9679 -1.7753 -1.6513 -1.6010 -1.3347 -1.3244 -1.0387 -0.9194 1.3742 1.3898 4.2180 4.2595 4.7307 4.7452 9.4497 9.4644 11.8441 11.9131 13.1008 13.1244 13.3994 13.4632 k = 0.5515 0.1401 0.2882 ( 1424 PWs) bands (ev): -6.2556 -6.2538 -2.2315 -2.2207 -1.9739 -1.7705 -1.6471 -1.5972 -1.3372 -1.3247 -1.0366 -0.9109 1.3945 1.4115 4.1325 4.1755 4.7027 4.7180 9.5344 9.5481 11.7805 11.8474 13.1605 13.1895 13.4063 13.4651 k = 0.5551 0.1295 0.2942 ( 1422 PWs) bands (ev): -6.2509 -6.2490 -2.2280 -2.2148 -1.9798 -1.7662 -1.6423 -1.5935 -1.3398 -1.3248 -1.0338 -0.9024 1.4157 1.4343 4.0464 4.0906 4.6738 4.6896 9.6171 9.6294 11.7211 11.7859 13.2191 13.2579 13.4171 13.4667 k = 0.5588 0.1189 0.3002 ( 1418 PWs) bands (ev): -6.2460 -6.2440 -2.2244 -2.2086 -1.9854 -1.7623 -1.6368 -1.5900 -1.3424 -1.3248 -1.0306 -0.8938 1.4377 1.4579 3.9603 4.0056 4.6439 4.6604 9.6962 9.7069 11.6664 11.7290 13.2717 13.3288 13.4373 13.4695 k = 0.5625 0.1083 0.3062 ( 1422 PWs) bands (ev): -6.2410 -6.2389 -2.2210 -2.2020 -1.9908 -1.7589 -1.6308 -1.5866 -1.3450 -1.3246 -1.0268 -0.8852 1.4604 1.4822 3.8749 3.9211 4.6133 4.6303 9.7704 9.7791 11.6171 11.6773 13.3119 13.3992 13.4740 13.4771 k = 0.5662 0.0976 0.3122 ( 1422 PWs) bands (ev): -6.2359 -6.2337 -2.2175 -2.1952 -1.9961 -1.7558 -1.6244 -1.5835 -1.3477 -1.3242 -1.0225 -0.8767 1.4835 1.5069 3.7907 3.8378 4.5821 4.5996 9.8383 9.8448 11.5735 11.6313 13.3387 13.4519 13.5075 13.5291 k = 0.5699 0.0870 0.3182 ( 1428 PWs) bands (ev): -6.2308 -6.2285 -2.2141 -2.1880 -2.0012 -1.7530 -1.6178 -1.5805 -1.3503 -1.3237 -1.0177 -0.8681 1.5068 1.5318 3.7084 3.7561 4.5505 4.5684 9.8985 9.9027 11.5359 11.5911 13.3585 13.4724 13.5759 13.5968 k = 0.5735 0.0764 0.3242 ( 1428 PWs) bands (ev): -6.2257 -6.2233 -2.2108 -2.1806 -2.0061 -1.7505 -1.6109 -1.5778 -1.3529 -1.3229 -1.0125 -0.8597 1.5301 1.5568 3.6286 3.6769 4.5187 4.5369 9.9501 9.9519 11.5041 11.5567 13.3777 13.4884 13.6554 13.6718 k = 0.5772 0.0658 0.3302 ( 1430 PWs) bands (ev): -6.2206 -6.2181 -2.2076 -2.1730 -2.0109 -1.7482 -1.6039 -1.5753 -1.3555 -1.3220 -1.0069 -0.8513 1.5532 1.5814 3.5518 3.6006 4.4868 4.5053 9.9916 9.9923 11.4777 11.5276 13.4000 13.5084 13.7382 13.7509 k = 0.5809 0.0552 0.3362 ( 1428 PWs) bands (ev): -6.2155 -6.2129 -2.2046 -2.1652 -2.0154 -1.7460 -1.5968 -1.5729 -1.3581 -1.3208 -1.0009 -0.8431 1.5756 1.6054 3.4788 3.5280 4.4550 4.4737 10.0217 10.0248 11.4561 11.5032 13.4278 13.5345 13.8226 13.8325 k = 0.5846 0.0446 0.3422 ( 1430 PWs) bands (ev): -6.2106 -6.2079 -2.2017 -2.1573 -2.0199 -1.7440 -1.5897 -1.5709 -1.3606 -1.3196 -0.9946 -0.8351 1.5972 1.6284 3.4102 3.4597 4.4234 4.4423 10.0424 10.0477 11.4379 11.4822 13.4626 13.5678 13.9079 13.9154 k = 0.5882 0.0340 0.3482 ( 1428 PWs) bands (ev): -6.2057 -6.2031 -2.1990 -2.1493 -2.0242 -1.7422 -1.5828 -1.5690 -1.3631 -1.3182 -0.9882 -0.8275 1.6175 1.6501 3.3465 3.3963 4.3922 4.4113 10.0544 10.0615 11.4219 11.4633 13.5055 13.6090 13.9935 13.9987 k = 0.5919 0.0233 0.3542 ( 1424 PWs) bands (ev): -6.2011 -6.1984 -2.1965 -2.1412 -2.0283 -1.7404 -1.5759 -1.5674 -1.3655 -1.3166 -0.9816 -0.8202 1.6362 1.6700 3.2885 3.3385 4.3615 4.3807 10.0585 10.0672 11.4066 11.4451 13.5568 13.6583 14.0787 14.0818 k = 0.5956 0.0127 0.3602 ( 1425 PWs) bands (ev): -6.1967 -6.1939 -2.1943 -2.1331 -2.0324 -1.7389 -1.5692 -1.5660 -1.3680 -1.3150 -0.9750 -0.8134 1.6529 1.6879 3.2368 3.2870 4.3315 4.3507 10.0560 10.0659 11.3906 11.4262 13.6166 13.7154 14.1630 14.1638 k = 0.5993 0.0021 0.3662 ( 1427 PWs) bands (ev): -6.1925 -6.1897 -2.1922 -2.1250 -2.0363 -1.7375 -1.5648 -1.5627 -1.3705 -1.3134 -0.9686 -0.8071 1.6675 1.7034 3.1920 3.2424 4.3024 4.3214 10.0479 10.0586 11.3728 11.4054 13.6842 13.7795 14.2441 14.2458 k = 0.6029-0.0085 0.3722 ( 1431 PWs) bands (ev): -6.1886 -6.1857 -2.1904 -2.1171 -2.0402 -1.7363 -1.5638 -1.5564 -1.3731 -1.3118 -0.9624 -0.8016 1.6796 1.7162 3.1544 3.2052 4.2741 4.2931 10.0356 10.0467 11.3522 11.3818 13.7584 13.8494 14.3219 14.3265 k = 0.6066-0.0191 0.3782 ( 1431 PWs) bands (ev): -6.1850 -6.1821 -2.1888 -2.1093 -2.0439 -1.7354 -1.5629 -1.5504 -1.3757 -1.3102 -0.9566 -0.7969 1.6892 1.7263 3.1246 3.1757 4.2470 4.2658 10.0199 10.0312 11.3284 11.3550 13.8373 13.9230 14.3965 14.4045 k = 0.6103-0.0297 0.3842 ( 1429 PWs) bands (ev): -6.1817 -6.1789 -2.1875 -2.1016 -2.0475 -1.7346 -1.5622 -1.5445 -1.3783 -1.3087 -0.9514 -0.7932 1.6963 1.7336 3.1028 3.1543 4.2210 4.2396 10.0020 10.0131 11.3010 11.3248 13.9184 13.9977 14.4672 14.4792 k = 0.6140-0.0403 0.3902 ( 1426 PWs) bands (ev): -6.1789 -6.1760 -2.1863 -2.0943 -2.0509 -1.7342 -1.5617 -1.5389 -1.3811 -1.3073 -0.9470 -0.7907 1.7012 1.7384 3.0890 3.1410 4.1964 4.2148 9.9825 9.9932 11.2701 11.2910 13.9982 14.0702 14.5333 14.5501 k = 0.6176-0.0509 0.3962 ( 1422 PWs) bands (ev): -6.1764 -6.1735 -2.1854 -2.0874 -2.0542 -1.7340 -1.5612 -1.5336 -1.3840 -1.3060 -0.9434 -0.7894 1.7042 1.7409 3.0830 3.1356 4.1732 4.1913 9.9621 9.9721 11.2357 11.2539 14.0719 14.1363 14.5947 14.6167 k = 0.6213-0.0616 0.4022 ( 1420 PWs) bands (ev): -6.1744 -6.1715 -2.1847 -2.0810 -2.0570 -1.7343 -1.5609 -1.5286 -1.3870 -1.3049 -0.9410 -0.7895 1.7059 1.7419 3.0846 3.1380 4.1516 4.1692 9.9413 9.9505 11.1982 11.2139 14.1343 14.1915 14.6517 14.6785 k = 0.6250-0.0722 0.4082 ( 1422 PWs) bands (ev): -6.1728 -6.1700 -2.1842 -2.0760 -2.0590 -1.7349 -1.5607 -1.5238 -1.3902 -1.3040 -0.9398 -0.7913 1.7068 1.7419 3.0934 3.1475 4.1316 4.1488 9.9206 9.9288 11.1579 11.1712 14.1801 14.2319 14.7055 14.7354 k = 0.6250-0.0722 0.4082 ( 1422 PWs) bands (ev): -6.1728 -6.1700 -2.1842 -2.0760 -2.0590 -1.7349 -1.5607 -1.5238 -1.3902 -1.3040 -0.9398 -0.7913 1.7068 1.7419 3.0934 3.1475 4.1316 4.1488 9.9206 9.9288 11.1579 11.1712 14.1801 14.2319 14.7055 14.7354 k = 0.6188-0.0686 0.4185 ( 1420 PWs) bands (ev): -6.1728 -6.1699 -2.1840 -2.0761 -2.0590 -1.7349 -1.5607 -1.5236 -1.3902 -1.3041 -0.9396 -0.7911 1.7071 1.7421 3.0942 3.1483 4.1278 4.1460 9.9261 9.9349 11.1581 11.1714 14.1706 14.2223 14.6768 14.7312 k = 0.6125-0.0650 0.4287 ( 1418 PWs) bands (ev): -6.1726 -6.1698 -2.1834 -2.0764 -2.0592 -1.7347 -1.5608 -1.5229 -1.3900 -1.3045 -0.9389 -0.7904 1.7078 1.7427 3.0966 3.1508 4.1166 4.1374 9.9424 9.9530 11.1585 11.1722 14.1417 14.1939 14.6205 14.7016 k = 0.6062-0.0613 0.4389 ( 1418 PWs) bands (ev): -6.1723 -6.1695 -2.1824 -2.0771 -2.0595 -1.7345 -1.5610 -1.5218 -1.3898 -1.3052 -0.9378 -0.7893 1.7089 1.7437 3.1005 3.1549 4.0986 4.1230 9.9697 9.9826 11.1593 11.1734 14.0936 14.1481 14.5571 14.6510 k = 0.6000-0.0577 0.4491 ( 1425 PWs) bands (ev): -6.1720 -6.1691 -2.1811 -2.0780 -2.0599 -1.7343 -1.5613 -1.5203 -1.3895 -1.3061 -0.9362 -0.7878 1.7106 1.7451 3.1060 3.1607 4.0744 4.1028 10.0078 10.0229 11.1603 11.1751 14.0271 14.0874 14.4941 14.5906 k = 0.5938-0.0541 0.4593 ( 1425 PWs) bands (ev): -6.1715 -6.1686 -2.1794 -2.0792 -2.0603 -1.7338 -1.5617 -1.5184 -1.3891 -1.3073 -0.9343 -0.7859 1.7126 1.7468 3.1130 3.1682 4.0445 4.0772 10.0561 10.0733 11.1615 11.1771 13.9454 14.0149 14.4334 14.5271 k = 0.5875-0.0505 0.4695 ( 1425 PWs) bands (ev): -6.1710 -6.1680 -2.1773 -2.0807 -2.0608 -1.7333 -1.5622 -1.5161 -1.3885 -1.3086 -0.9320 -0.7836 1.7149 1.7488 3.1216 3.1772 4.0097 4.0464 10.1141 10.1330 11.1628 11.1795 13.8528 13.9332 14.3742 14.4631 k = 0.5813-0.0469 0.4797 ( 1426 PWs) bands (ev): -6.1703 -6.1674 -2.1749 -2.0824 -2.0613 -1.7327 -1.5629 -1.5134 -1.3879 -1.3102 -0.9293 -0.7809 1.7176 1.7511 3.1317 3.1878 3.9706 4.0112 10.1809 10.2011 11.1643 11.1820 13.7533 13.8453 14.3155 14.3996 k = 0.5750-0.0433 0.4899 ( 1426 PWs) bands (ev): -6.1696 -6.1666 -2.1721 -2.0845 -2.0618 -1.7319 -1.5637 -1.5106 -1.3870 -1.3120 -0.9264 -0.7780 1.7205 1.7535 3.1432 3.2000 3.9281 3.9721 10.2556 10.2764 11.1658 11.1846 13.6503 13.7535 14.2566 14.3364 k = 0.5687-0.0397 0.5001 ( 1428 PWs) bands (ev): -6.1689 -6.1659 -2.1691 -2.0868 -2.0623 -1.7311 -1.5646 -1.5075 -1.3861 -1.3140 -0.9232 -0.7748 1.7235 1.7561 3.1562 3.2138 3.8828 3.9299 10.3370 10.3579 11.1671 11.1872 13.5464 13.6604 14.1972 14.2735 k = 0.5625-0.0361 0.5103 ( 1420 PWs) bands (ev): -6.1681 -6.1650 -2.1657 -2.0894 -2.0627 -1.7301 -1.5655 -1.5044 -1.3849 -1.3161 -0.9198 -0.7713 1.7267 1.7587 3.1707 3.2290 3.8355 3.8853 10.4239 10.4442 11.1683 11.1897 13.4436 13.5679 14.1375 14.2111 k = 0.5563-0.0325 0.5205 ( 1423 PWs) bands (ev): -6.1673 -6.1642 -2.1621 -2.0923 -2.0632 -1.7291 -1.5666 -1.5013 -1.3837 -1.3183 -0.9164 -0.7678 1.7298 1.7613 3.1864 3.2457 3.7871 3.8390 10.5146 10.5338 11.1691 11.1918 13.3434 13.4779 14.0780 14.1492 k = 0.5500-0.0289 0.5307 ( 1427 PWs) bands (ev): -6.1665 -6.1633 -2.1583 -2.0953 -2.0636 -1.7281 -1.5677 -1.4983 -1.3822 -1.3206 -0.9129 -0.7641 1.7329 1.7638 3.2034 3.2639 3.7384 3.7919 10.6074 10.6251 11.1694 11.1934 13.2476 13.3920 14.0193 14.0885 k = 0.5437-0.0253 0.5409 ( 1427 PWs) bands (ev): -6.1657 -6.1625 -2.1544 -2.0986 -2.0640 -1.7269 -1.5688 -1.4955 -1.3806 -1.3230 -0.9094 -0.7605 1.7358 1.7661 3.2216 3.2833 3.6901 3.7446 10.7001 10.7163 11.1690 11.1944 13.1576 13.3122 13.9623 14.0296 k = 0.5375-0.0217 0.5511 ( 1427 PWs) bands (ev): -6.1650 -6.1617 -2.1502 -2.1020 -2.0644 -1.7258 -1.5699 -1.4930 -1.3788 -1.3253 -0.9061 -0.7569 1.7384 1.7681 3.2409 3.3041 3.6430 3.6979 10.7902 10.8055 11.1677 11.1945 13.0751 13.2399 13.9079 13.9732 k = 0.5312-0.0180 0.5613 ( 1427 PWs) bands (ev): -6.1643 -6.1610 -2.1460 -2.1056 -2.0648 -1.7248 -1.5709 -1.4908 -1.3769 -1.3276 -0.9030 -0.7536 1.7407 1.7699 3.2609 3.3260 3.5981 3.6526 10.8746 10.8905 11.1654 11.1935 13.0020 13.1769 13.8573 13.9204 k = 0.5250-0.0144 0.5715 ( 1426 PWs) bands (ev): -6.1636 -6.1603 -2.1417 -2.1093 -2.0651 -1.7238 -1.5717 -1.4889 -1.3751 -1.3297 -0.9002 -0.7506 1.7425 1.7713 3.2814 3.3488 3.5564 3.6095 10.9504 10.9685 11.1619 11.1912 12.9401 13.1249 13.8119 13.8724 k = 0.5188-0.0108 0.5818 ( 1427 PWs) bands (ev): -6.1631 -6.1598 -2.1374 -2.1130 -2.0653 -1.7229 -1.5725 -1.4875 -1.3734 -1.3316 -0.8979 -0.7480 1.7439 1.7723 3.3016 3.3724 3.5189 3.5693 11.0148 11.0361 11.1570 11.1875 12.8912 13.0851 13.7732 13.8308 k = 0.5125-0.0072 0.5920 ( 1424 PWs) bands (ev): -6.1627 -6.1594 -2.1331 -2.1169 -2.0655 -1.7223 -1.5730 -1.4865 -1.3719 -1.3331 -0.8961 -0.7460 1.7449 1.7730 3.3202 3.3958 3.4878 3.5334 11.0653 11.0894 11.1510 11.1825 12.8568 13.0581 13.7430 13.7976 k = 0.5062-0.0036 0.6022 ( 1424 PWs) bands (ev): -6.1624 -6.1591 -2.1290 -2.1207 -2.0657 -1.7218 -1.5733 -1.4859 -1.3709 -1.3340 -0.8949 -0.7447 1.7454 1.7733 3.3342 3.4165 3.4664 3.5044 11.0992 11.1233 11.1457 11.1775 12.8371 13.0434 13.7233 13.7753 k = 0.5000-0.0000 0.6124 ( 1424 PWs) bands (ev): -6.1623 -6.1590 -2.1260 -2.1236 -2.0657 -1.7217 -1.5735 -1.4857 -1.3705 -1.3344 -0.8945 -0.7442 1.7455 1.7734 3.3396 3.4262 3.4591 3.4913 11.1116 11.1316 11.1462 11.1758 12.8311 13.0391 13.7163 13.7670 k = 0.5000-0.0000 0.6124 ( 1424 PWs) bands (ev): -6.1623 -6.1590 -2.1260 -2.1236 -2.0657 -1.7217 -1.5735 -1.4857 -1.3705 -1.3344 -0.8945 -0.7442 1.7455 1.7734 3.3396 3.4262 3.4591 3.4913 11.1116 11.1316 11.1462 11.1758 12.8311 13.0391 13.7163 13.7670 k = 0.5000 0.0074 0.6019 ( 1424 PWs) bands (ev): -6.1626 -6.1592 -2.1263 -2.1239 -2.0654 -1.7218 -1.5735 -1.4862 -1.3703 -1.3344 -0.8950 -0.7447 1.7454 1.7734 3.3287 3.4080 3.4727 3.5139 11.1028 11.1288 11.1492 11.1805 12.8253 13.0316 13.7265 13.7804 k = 0.5000 0.0148 0.5914 ( 1424 PWs) bands (ev): -6.1632 -6.1598 -2.1270 -2.1250 -2.0646 -1.7221 -1.5737 -1.4876 -1.3697 -1.3345 -0.8967 -0.7460 1.7451 1.7736 3.3055 3.3771 3.5062 3.5555 11.0857 11.1152 11.1591 11.1899 12.8091 13.0109 13.7567 13.8179 k = 0.5000 0.0222 0.5810 ( 1428 PWs) bands (ev): -6.1642 -6.1609 -2.1283 -2.1266 -2.0632 -1.7226 -1.5740 -1.4898 -1.3688 -1.3346 -0.8995 -0.7482 1.7444 1.7736 3.2806 3.3475 3.5488 3.6026 11.0650 11.0960 11.1697 11.1998 12.7856 12.9811 13.8048 13.8742 k = 0.5000 0.0296 0.5705 ( 1428 PWs) bands (ev): -6.1657 -6.1624 -2.1302 -2.1286 -2.0613 -1.7233 -1.5743 -1.4929 -1.3675 -1.3348 -0.9034 -0.7512 1.7431 1.7732 3.2584 3.3219 3.5962 3.6527 11.0414 11.0728 11.1793 11.2090 12.7585 12.9470 13.8674 13.9441 k = 0.5000 0.0370 0.5600 ( 1422 PWs) bands (ev): -6.1675 -6.1643 -2.1329 -2.1307 -2.0591 -1.7242 -1.5748 -1.4967 -1.3660 -1.3350 -0.9081 -0.7550 1.7410 1.7721 3.2407 3.3016 3.6466 3.7049 11.0147 11.0457 11.1877 11.2176 12.7313 12.9126 13.9407 14.0231 k = 0.5000 0.0444 0.5496 ( 1418 PWs) bands (ev): -6.1698 -6.1665 -2.1361 -2.1332 -2.0565 -1.7253 -1.5754 -1.5011 -1.3643 -1.3352 -0.9137 -0.7595 1.7378 1.7698 3.2285 3.2872 3.6992 3.7587 10.9844 11.0143 11.1951 11.2258 12.7067 12.8808 14.0214 14.1078 k = 0.5000 0.0518 0.5391 ( 1414 PWs) bands (ev): -6.1724 -6.1692 -2.1397 -2.1360 -2.0537 -1.7265 -1.5762 -1.5060 -1.3625 -1.3355 -0.9201 -0.7647 1.7332 1.7660 3.2224 3.2793 3.7533 3.8136 10.9500 10.9778 11.2022 11.2340 12.6867 12.8537 14.1064 14.1950 k = 0.5000 0.0592 0.5286 ( 1418 PWs) bands (ev): -6.1754 -6.1722 -2.1438 -2.1392 -2.0506 -1.7279 -1.5771 -1.5115 -1.3605 -1.3359 -0.9270 -0.7706 1.7269 1.7604 3.2231 3.2784 3.8084 3.8692 10.9108 10.9359 11.2094 11.2427 12.6725 12.8326 14.1924 14.2817 k = 0.5000 0.0666 0.5182 ( 1416 PWs) bands (ev): -6.1787 -6.1756 -2.1481 -2.1427 -2.0474 -1.7295 -1.5783 -1.5173 -1.3586 -1.3362 -0.9345 -0.7769 1.7186 1.7526 3.2308 3.2847 3.8643 3.9253 10.8665 10.8881 11.2176 11.2525 12.6647 12.8182 14.2763 14.3645 k = 0.5000 0.0740 0.5077 ( 1414 PWs) bands (ev): -6.1823 -6.1792 -2.1526 -2.1465 -2.0440 -1.7311 -1.5796 -1.5233 -1.3566 -1.3366 -0.9423 -0.7838 1.7082 1.7424 3.2457 3.2984 3.9206 3.9816 10.8166 10.8343 11.2274 11.2640 12.6636 12.8108 14.3536 14.4390 k = 0.5000 0.0814 0.4972 ( 1416 PWs) bands (ev): -6.1863 -6.1832 -2.1573 -2.1507 -2.0405 -1.7329 -1.5813 -1.5296 -1.3546 -1.3370 -0.9503 -0.7911 1.6956 1.7298 3.2678 3.3196 3.9771 4.0378 10.7610 10.7747 11.2393 11.2778 12.6688 12.8101 14.4190 14.4995 k = 0.5000 0.0888 0.4868 ( 1416 PWs) bands (ev): -6.1905 -6.1875 -2.1622 -2.1551 -2.0367 -1.7347 -1.5833 -1.5359 -1.3527 -1.3373 -0.9584 -0.7987 1.6809 1.7148 3.2970 3.3482 4.0334 4.0936 10.6998 10.7095 11.2539 11.2942 12.6798 12.8158 14.4658 14.5388 k = 0.5000 0.0962 0.4763 ( 1422 PWs) bands (ev): -6.1949 -6.1920 -2.1672 -2.1599 -2.0329 -1.7367 -1.5857 -1.5422 -1.3508 -1.3376 -0.9666 -0.8066 1.6642 1.6975 3.3332 3.3839 4.0893 4.1489 10.6331 10.6394 11.2716 11.3138 12.6960 12.8273 14.4872 14.5501 k = 0.5000 0.1036 0.4658 ( 1420 PWs) bands (ev): -6.1995 -6.1967 -2.1723 -2.1648 -2.0289 -1.7386 -1.5887 -1.5482 -1.3490 -1.3379 -0.9746 -0.8148 1.6457 1.6782 3.3759 3.4263 4.1446 4.2033 10.5608 10.5651 11.2927 11.3367 12.7166 12.8438 14.4780 14.5302 k = 0.5000 0.1110 0.4554 ( 1424 PWs) bands (ev): -6.2044 -6.2016 -2.1775 -2.1700 -2.0248 -1.7407 -1.5922 -1.5540 -1.3471 -1.3380 -0.9824 -0.8231 1.6255 1.6571 3.4248 3.4750 4.1990 4.2568 10.4829 10.4878 11.3173 11.3633 12.7407 12.8644 14.4373 14.4821 k = 0.5000 0.1184 0.4449 ( 1422 PWs) bands (ev): -6.2093 -6.2066 -2.1827 -2.1753 -2.0205 -1.7428 -1.5964 -1.5594 -1.3454 -1.3381 -0.9899 -0.8316 1.6040 1.6345 3.4794 3.5295 4.2525 4.3091 10.4004 10.4075 11.3458 11.3937 12.7673 12.8883 14.3690 14.4139 k = 0.5000 0.1258 0.4344 ( 1422 PWs) bands (ev): -6.2144 -6.2118 -2.1880 -2.1808 -2.0161 -1.7451 -1.6013 -1.5643 -1.3436 -1.3380 -0.9970 -0.8403 1.5815 1.6107 3.5393 3.5893 4.3048 4.3600 10.3145 10.3238 11.3780 11.4280 12.7956 12.9146 14.2812 14.3322 k = 0.5000 0.1332 0.4240 ( 1426 PWs) bands (ev): -6.2196 -6.2170 -2.1932 -2.1863 -2.0115 -1.7474 -1.6068 -1.5689 -1.3419 -1.3378 -1.0037 -0.8490 1.5583 1.5861 3.6038 3.6539 4.3557 4.4094 10.2259 10.2371 11.4143 11.4662 12.8246 12.9421 14.1824 14.2421 k = 0.5000 0.1406 0.4135 ( 1422 PWs) bands (ev): -6.2248 -6.2223 -2.1984 -2.1919 -2.0068 -1.7498 -1.6126 -1.5731 -1.3403 -1.3373 -1.0100 -0.8577 1.5346 1.5610 3.6725 3.7225 4.4050 4.4571 10.1350 10.1479 11.4545 11.5085 12.8532 12.9699 14.0790 14.1476 k = 0.5000 0.1480 0.4030 ( 1422 PWs) bands (ev): -6.2300 -6.2276 -2.2035 -2.1975 -2.0019 -1.7524 -1.6187 -1.5771 -1.3387 -1.3367 -1.0157 -0.8665 1.5108 1.5356 3.7449 3.7948 4.4527 4.5030 10.0423 10.0566 11.4987 11.5548 12.8804 12.9968 13.9751 14.0523 k = 0.5000 0.1554 0.3925 ( 1424 PWs) bands (ev): -6.2352 -6.2330 -2.2085 -2.2030 -1.9968 -1.7553 -1.6249 -1.5810 -1.3373 -1.3358 -1.0210 -0.8753 1.4870 1.5103 3.8203 3.8699 4.4986 4.5469 9.9482 9.9636 11.5468 11.6050 12.9052 13.0215 13.8739 13.9590 k = 0.5000 0.1628 0.3821 ( 1420 PWs) bands (ev): -6.2404 -6.2382 -2.2134 -2.2085 -1.9915 -1.7584 -1.6309 -1.5848 -1.3360 -1.3346 -1.0256 -0.8840 1.4634 1.4852 3.8983 3.9475 4.5425 4.5888 9.8531 9.8695 11.5987 11.6591 12.9261 13.0426 13.7778 13.8700 k = 0.5000 0.1702 0.3716 ( 1420 PWs) bands (ev): -6.2454 -6.2434 -2.2182 -2.2138 -1.9860 -1.7618 -1.6367 -1.5886 -1.3347 -1.3332 -1.0297 -0.8928 1.4404 1.4606 3.9781 4.0269 4.5845 4.6286 9.7576 9.7746 11.6543 11.7169 12.9420 13.0581 13.6892 13.7875 k = 0.5000 0.1776 0.3611 ( 1424 PWs) bands (ev): -6.2504 -6.2484 -2.2228 -2.2190 -1.9804 -1.7657 -1.6421 -1.5925 -1.3334 -1.3318 -1.0332 -0.9015 1.4181 1.4367 4.0594 4.1074 4.6243 4.6661 9.6621 9.6795 11.7134 11.7782 12.9514 13.0660 13.6102 13.7130 k = 0.5000 0.1850 0.3507 ( 1422 PWs) bands (ev): -6.2552 -6.2534 -2.2273 -2.2240 -1.9745 -1.7700 -1.6469 -1.5964 -1.3320 -1.3303 -1.0361 -0.9101 1.3965 1.4137 4.1413 4.1884 4.6618 4.7013 9.5671 9.5848 11.7758 11.8427 12.9532 13.0639 13.5431 13.6479 k = 0.5000 0.1925 0.3402 ( 1422 PWs) bands (ev): -6.2598 -6.2581 -2.2316 -2.2288 -1.9685 -1.7749 -1.6511 -1.6003 -1.3305 -1.3289 -1.0384 -0.9186 1.3760 1.3917 4.2233 4.2693 4.6972 4.7341 9.4732 9.4910 11.8413 11.9103 12.9467 13.0502 13.4893 13.5930 k = 0.5000 0.1999 0.3297 ( 1422 PWs) bands (ev): -6.2642 -6.2626 -2.2356 -2.2334 -1.9622 -1.7802 -1.6547 -1.6043 -1.3290 -1.3275 -1.0400 -0.9271 1.3566 1.3708 4.3047 4.3493 4.7301 4.7646 9.3811 9.3988 11.9093 11.9804 12.9320 13.0251 13.4485 13.5478 k = 0.5000 0.2073 0.3193 ( 1426 PWs) bands (ev): -6.2683 -6.2669 -2.2394 -2.2376 -1.9557 -1.7861 -1.6575 -1.6084 -1.3275 -1.3261 -1.0411 -0.9354 1.3384 1.3512 4.3847 4.4276 4.7607 4.7926 9.2914 9.3089 11.9796 12.0527 12.9101 12.9907 13.4181 13.5111 k = 0.5000 0.2147 0.3088 ( 1432 PWs) bands (ev): -6.2722 -6.2709 -2.2430 -2.2416 -1.9491 -1.7925 -1.6596 -1.6125 -1.3260 -1.3248 -1.0415 -0.9437 1.3215 1.3330 4.4626 4.5034 4.7890 4.8182 9.2049 9.2220 12.0516 12.1266 12.8830 12.9509 13.3944 13.4807 k = 0.5000 0.2221 0.2983 ( 1432 PWs) bands (ev): -6.2758 -6.2746 -2.2463 -2.2452 -1.9422 -1.7994 -1.6610 -1.6165 -1.3246 -1.3236 -1.0413 -0.9517 1.3061 1.3162 4.5374 4.5759 4.8148 4.8412 9.1225 9.1390 12.1246 12.2014 12.8529 12.9092 13.3736 13.4540 k = 0.5000 0.2295 0.2879 ( 1432 PWs) bands (ev): -6.2791 -6.2780 -2.2493 -2.2485 -1.9351 -1.8067 -1.6617 -1.6206 -1.3232 -1.3224 -1.0405 -0.9596 1.2921 1.3009 4.6083 4.6441 4.8382 4.8619 9.0451 9.0607 12.1979 12.2762 12.8221 12.8687 13.3530 13.4285 k = 0.5000 0.2369 0.2774 ( 1430 PWs) bands (ev): -6.2820 -6.2811 -2.2520 -2.2514 -1.9278 -1.8143 -1.6618 -1.6246 -1.3218 -1.3213 -1.0391 -0.9673 1.2797 1.2873 4.6742 4.7069 4.8593 4.8801 8.9737 8.9881 12.2704 12.3497 12.7925 12.8314 13.3311 13.4025 k = 0.5000 0.2443 0.2669 ( 1430 PWs) bands (ev): -6.2846 -6.2838 -2.2543 -2.2540 -1.9203 -1.8222 -1.6614 -1.6285 -1.3207 -1.3203 -1.0371 -0.9748 1.2688 1.2753 4.7342 4.7633 4.8781 4.8960 8.9092 8.9223 12.3407 12.4203 12.7660 12.7993 13.3071 13.3745 k = 0.5000 0.2517 0.2565 ( 1430 PWs) bands (ev): -6.2868 -6.2861 -2.2564 -2.2562 -1.9127 -1.8303 -1.6604 -1.6324 -1.3197 -1.3194 -1.0345 -0.9821 1.2597 1.2650 4.7870 4.8121 4.8950 4.9097 8.8526 8.8641 12.4070 12.4852 12.7448 12.7737 13.2812 13.3440 k = 0.5000 0.2591 0.2460 ( 1430 PWs) bands (ev): -6.2886 -6.2880 -2.2580 -2.2579 -1.9049 -1.8386 -1.6590 -1.6362 -1.3188 -1.3187 -1.0313 -0.9890 1.2522 1.2564 4.8315 4.8517 4.9105 4.9215 8.8050 8.8146 12.4667 12.5398 12.7316 12.7563 13.2544 13.3115 k = 0.5000 0.2665 0.2355 ( 1430 PWs) bands (ev): -6.2900 -6.2895 -2.2594 -2.2593 -1.8969 -1.8470 -1.6572 -1.6398 -1.3182 -1.3181 -1.0277 -0.9957 1.2465 1.2496 4.8663 4.8807 4.9251 4.9318 8.7672 8.7747 12.5164 12.5776 12.7307 12.7483 13.2293 13.2780 k = 0.5000 0.2739 0.2251 ( 1422 PWs) bands (ev): -6.2909 -6.2907 -2.2603 -2.2603 -1.8887 -1.8553 -1.6549 -1.6433 -1.3177 -1.3176 -1.0234 -1.0020 1.2425 1.2446 4.8904 4.8986 4.9385 4.9411 8.7400 8.7451 12.5532 12.5948 12.7420 12.7498 13.2093 13.2460 k = 0.5000 0.2813 0.2146 ( 1410 PWs) bands (ev): -6.2915 -6.2914 -2.2609 -2.2609 -1.8804 -1.8637 -1.6524 -1.6465 -1.3173 -1.3173 -1.0187 -1.0080 1.2404 1.2414 4.9039 4.9074 4.9481 4.9484 8.7240 8.7266 12.5768 12.5968 12.7555 12.7567 13.1992 13.2192 k = 0.5000 0.2887 0.2041 ( 1404 PWs) bands (ev): -6.2916 -6.2916 -2.2610 -2.2610 -1.8721 -1.8721 -1.6495 -1.6495 -1.3172 -1.3172 -1.0135 -1.0135 1.2400 1.2400 4.9091 4.9091 4.9514 4.9514 8.7195 8.7195 12.5904 12.5904 12.7608 12.7608 13.2025 13.2025 k = 0.5000 0.2887 0.2041 ( 1404 PWs) bands (ev): -6.2916 -6.2916 -2.2610 -2.2610 -1.8721 -1.8721 -1.6495 -1.6495 -1.3172 -1.3172 -1.0135 -1.0135 1.2400 1.2400 4.9091 4.9091 4.9514 4.9514 8.7195 8.7195 12.5904 12.5904 12.7608 12.7608 13.2025 13.2025 k = 0.4963 0.2866 0.2161 ( 1412 PWs) bands (ev): -6.2915 -6.2914 -2.2609 -2.2609 -1.8804 -1.8638 -1.6524 -1.6465 -1.3173 -1.3173 -1.0187 -1.0080 1.2404 1.2414 4.9040 4.9074 4.9482 4.9484 8.7239 8.7265 12.5769 12.5968 12.7556 12.7567 13.1991 13.2191 k = 0.4926 0.2844 0.2281 ( 1421 PWs) bands (ev): -6.2909 -6.2907 -2.2603 -2.2603 -1.8886 -1.8554 -1.6549 -1.6433 -1.3177 -1.3176 -1.0234 -1.0021 1.2425 1.2446 4.8907 4.8986 4.9391 4.9408 8.7397 8.7448 12.5536 12.5949 12.7425 12.7497 13.2091 13.2455 k = 0.4890 0.2823 0.2401 ( 1423 PWs) bands (ev): -6.2900 -6.2896 -2.2594 -2.2593 -1.8967 -1.8471 -1.6571 -1.6399 -1.3182 -1.3180 -1.0276 -0.9958 1.2464 1.2495 4.8672 4.8805 4.9268 4.9309 8.7666 8.7740 12.5173 12.5780 12.7318 12.7476 13.2288 13.2772 k = 0.4853 0.2802 0.2522 ( 1427 PWs) bands (ev): -6.2886 -6.2881 -2.2581 -2.2579 -1.9046 -1.8388 -1.6589 -1.6363 -1.3189 -1.3186 -1.0312 -0.9892 1.2520 1.2562 4.8331 4.8513 4.9136 4.9199 8.8039 8.8134 12.4681 12.5406 12.7338 12.7544 13.2538 13.3102 k = 0.4816 0.2781 0.2642 ( 1427 PWs) bands (ev): -6.2868 -6.2861 -2.2566 -2.2561 -1.9124 -1.8306 -1.6604 -1.6325 -1.3199 -1.3192 -1.0344 -0.9823 1.2594 1.2647 4.7893 4.8114 4.8998 4.9075 8.8509 8.8622 12.4088 12.4863 12.7491 12.7704 13.2802 13.3420 k = 0.4779 0.2759 0.2762 ( 1429 PWs) bands (ev): -6.2847 -6.2839 -2.2547 -2.2538 -1.9200 -1.8225 -1.6614 -1.6287 -1.3211 -1.3199 -1.0370 -0.9751 1.2684 1.2748 4.7369 4.7625 4.8846 4.8934 8.9066 8.9196 12.3427 12.4216 12.7739 12.7944 13.3056 13.3708 k = 0.4743 0.2738 0.2882 ( 1429 PWs) bands (ev): -6.2821 -6.2812 -2.2525 -2.2511 -1.9275 -1.8147 -1.6618 -1.6248 -1.3225 -1.3206 -1.0390 -0.9677 1.2791 1.2867 4.6771 4.7058 4.8678 4.8776 8.9702 8.9843 12.2724 12.3511 12.8060 12.8254 13.3284 13.3959 k = 0.4706 0.2717 0.3002 ( 1427 PWs) bands (ev): -6.2792 -6.2782 -2.2500 -2.2480 -1.9347 -1.8071 -1.6617 -1.6208 -1.3240 -1.3213 -1.0404 -0.9600 1.2914 1.3002 4.6111 4.6425 4.8492 4.8598 9.0403 9.0554 12.1998 12.2776 12.8440 12.8625 13.3480 13.4166 k = 0.4669 0.2696 0.3122 ( 1425 PWs) bands (ev): -6.2760 -6.2748 -2.2474 -2.2445 -1.9417 -1.7998 -1.6610 -1.6168 -1.3258 -1.3220 -1.0413 -0.9522 1.3052 1.3152 4.5396 4.5735 4.8287 4.8402 9.1160 9.1317 12.1264 12.2027 12.8872 12.9052 13.3640 13.4331 k = 0.4632 0.2674 0.3242 ( 1425 PWs) bands (ev): -6.2725 -6.2711 -2.2445 -2.2406 -1.9486 -1.7930 -1.6597 -1.6128 -1.3278 -1.3227 -1.0415 -0.9442 1.3204 1.3318 4.4638 4.4999 4.8065 4.8188 9.1960 9.2120 12.0532 12.1279 12.9350 12.9531 13.3765 13.4455 k = 0.4596 0.2653 0.3362 ( 1427 PWs) bands (ev): -6.2686 -6.2672 -2.2414 -2.2362 -1.9552 -1.7866 -1.6576 -1.6088 -1.3300 -1.3234 -1.0412 -0.9360 1.3371 1.3498 4.3843 4.4225 4.7827 4.7958 9.2791 9.2950 11.9812 12.0541 12.9870 13.0058 13.3860 13.4542 k = 0.4559 0.2632 0.3482 ( 1425 PWs) bands (ev): -6.2645 -6.2630 -2.2382 -2.2314 -1.9617 -1.7807 -1.6549 -1.6048 -1.3323 -1.3239 -1.0402 -0.9278 1.3550 1.3692 4.3022 4.3421 4.7574 4.7712 9.3641 9.3796 11.9112 11.9822 13.0425 13.0630 13.3933 13.4599 k = 0.4522 0.2611 0.3602 ( 1422 PWs) bands (ev): -6.2602 -6.2585 -2.2349 -2.2263 -1.9679 -1.7753 -1.6513 -1.6010 -1.3347 -1.3244 -1.0387 -0.9194 1.3742 1.3898 4.2180 4.2595 4.7307 4.7452 9.4497 9.4644 11.8441 11.9131 13.1008 13.1244 13.3994 13.4632 k = 0.4485 0.2590 0.3722 ( 1424 PWs) bands (ev): -6.2556 -6.2538 -2.2315 -2.2207 -1.9739 -1.7705 -1.6471 -1.5972 -1.3372 -1.3247 -1.0366 -0.9109 1.3945 1.4115 4.1325 4.1755 4.7027 4.7180 9.5344 9.5481 11.7805 11.8474 13.1605 13.1895 13.4063 13.4651 k = 0.4449 0.2568 0.3842 ( 1422 PWs) bands (ev): -6.2509 -6.2490 -2.2280 -2.2148 -1.9798 -1.7662 -1.6423 -1.5935 -1.3398 -1.3248 -1.0338 -0.9024 1.4157 1.4343 4.0464 4.0906 4.6738 4.6896 9.6171 9.6294 11.7211 11.7859 13.2191 13.2579 13.4171 13.4667 k = 0.4412 0.2547 0.3962 ( 1418 PWs) bands (ev): -6.2460 -6.2440 -2.2244 -2.2086 -1.9854 -1.7623 -1.6368 -1.5900 -1.3424 -1.3248 -1.0306 -0.8938 1.4377 1.4579 3.9603 4.0056 4.6439 4.6604 9.6962 9.7069 11.6664 11.7290 13.2717 13.3288 13.4373 13.4695 k = 0.4375 0.2526 0.4082 ( 1422 PWs) bands (ev): -6.2410 -6.2389 -2.2210 -2.2020 -1.9908 -1.7589 -1.6308 -1.5866 -1.3450 -1.3246 -1.0268 -0.8852 1.4604 1.4822 3.8749 3.9211 4.6133 4.6303 9.7704 9.7791 11.6171 11.6773 13.3119 13.3992 13.4740 13.4771 k = 0.4338 0.2505 0.4203 ( 1422 PWs) bands (ev): -6.2359 -6.2337 -2.2175 -2.1952 -1.9961 -1.7558 -1.6244 -1.5835 -1.3477 -1.3242 -1.0225 -0.8767 1.4835 1.5069 3.7907 3.8378 4.5821 4.5996 9.8383 9.8448 11.5735 11.6313 13.3387 13.4519 13.5075 13.5291 k = 0.4301 0.2483 0.4323 ( 1428 PWs) bands (ev): -6.2308 -6.2285 -2.2141 -2.1880 -2.0012 -1.7530 -1.6178 -1.5805 -1.3503 -1.3237 -1.0177 -0.8681 1.5068 1.5318 3.7084 3.7561 4.5505 4.5684 9.8985 9.9027 11.5359 11.5911 13.3585 13.4724 13.5759 13.5968 k = 0.4265 0.2462 0.4443 ( 1428 PWs) bands (ev): -6.2257 -6.2233 -2.2108 -2.1806 -2.0061 -1.7505 -1.6109 -1.5778 -1.3529 -1.3229 -1.0125 -0.8597 1.5301 1.5568 3.6286 3.6769 4.5187 4.5369 9.9501 9.9519 11.5041 11.5567 13.3777 13.4884 13.6554 13.6718 k = 0.4228 0.2441 0.4563 ( 1430 PWs) bands (ev): -6.2206 -6.2181 -2.2076 -2.1730 -2.0109 -1.7482 -1.6039 -1.5753 -1.3555 -1.3220 -1.0069 -0.8513 1.5532 1.5814 3.5518 3.6006 4.4868 4.5053 9.9916 9.9923 11.4777 11.5276 13.4000 13.5084 13.7382 13.7509 k = 0.4191 0.2420 0.4683 ( 1428 PWs) bands (ev): -6.2155 -6.2129 -2.2046 -2.1652 -2.0154 -1.7460 -1.5968 -1.5729 -1.3581 -1.3208 -1.0009 -0.8431 1.5756 1.6054 3.4788 3.5280 4.4550 4.4737 10.0217 10.0248 11.4561 11.5032 13.4278 13.5345 13.8226 13.8325 k = 0.4154 0.2399 0.4803 ( 1430 PWs) bands (ev): -6.2106 -6.2079 -2.2017 -2.1573 -2.0199 -1.7440 -1.5897 -1.5709 -1.3606 -1.3196 -0.9946 -0.8351 1.5972 1.6284 3.4102 3.4597 4.4234 4.4423 10.0424 10.0477 11.4379 11.4822 13.4626 13.5678 13.9079 13.9154 k = 0.4118 0.2377 0.4923 ( 1428 PWs) bands (ev): -6.2057 -6.2031 -2.1990 -2.1493 -2.0242 -1.7422 -1.5828 -1.5690 -1.3631 -1.3182 -0.9882 -0.8275 1.6175 1.6501 3.3465 3.3963 4.3922 4.4113 10.0544 10.0615 11.4219 11.4633 13.5055 13.6090 13.9935 13.9987 k = 0.4081 0.2356 0.5043 ( 1424 PWs) bands (ev): -6.2011 -6.1984 -2.1965 -2.1412 -2.0283 -1.7404 -1.5759 -1.5674 -1.3655 -1.3166 -0.9816 -0.8202 1.6362 1.6700 3.2885 3.3385 4.3615 4.3807 10.0585 10.0672 11.4066 11.4451 13.5568 13.6583 14.0787 14.0818 k = 0.4044 0.2335 0.5163 ( 1425 PWs) bands (ev): -6.1967 -6.1939 -2.1943 -2.1331 -2.0324 -1.7389 -1.5692 -1.5660 -1.3680 -1.3150 -0.9750 -0.8134 1.6529 1.6879 3.2368 3.2870 4.3315 4.3507 10.0560 10.0659 11.3906 11.4262 13.6166 13.7154 14.1630 14.1638 k = 0.4007 0.2314 0.5283 ( 1427 PWs) bands (ev): -6.1925 -6.1897 -2.1922 -2.1250 -2.0363 -1.7375 -1.5648 -1.5627 -1.3705 -1.3134 -0.9686 -0.8071 1.6675 1.7034 3.1920 3.2424 4.3024 4.3214 10.0479 10.0586 11.3728 11.4054 13.6842 13.7795 14.2441 14.2458 k = 0.3971 0.2292 0.5403 ( 1431 PWs) bands (ev): -6.1886 -6.1857 -2.1904 -2.1171 -2.0402 -1.7363 -1.5638 -1.5564 -1.3731 -1.3118 -0.9624 -0.8016 1.6796 1.7162 3.1544 3.2052 4.2741 4.2931 10.0356 10.0467 11.3522 11.3818 13.7584 13.8494 14.3219 14.3265 k = 0.3934 0.2271 0.5523 ( 1431 PWs) bands (ev): -6.1850 -6.1821 -2.1888 -2.1093 -2.0439 -1.7354 -1.5629 -1.5504 -1.3757 -1.3102 -0.9566 -0.7969 1.6892 1.7263 3.1246 3.1757 4.2470 4.2658 10.0199 10.0312 11.3284 11.3550 13.8373 13.9230 14.3965 14.4045 k = 0.3897 0.2250 0.5643 ( 1429 PWs) bands (ev): -6.1817 -6.1789 -2.1875 -2.1016 -2.0475 -1.7346 -1.5622 -1.5445 -1.3783 -1.3087 -0.9514 -0.7932 1.6963 1.7336 3.1028 3.1543 4.2210 4.2396 10.0020 10.0131 11.3010 11.3248 13.9184 13.9977 14.4672 14.4792 k = 0.3860 0.2229 0.5764 ( 1426 PWs) bands (ev): -6.1789 -6.1760 -2.1863 -2.0943 -2.0509 -1.7342 -1.5617 -1.5389 -1.3811 -1.3073 -0.9470 -0.7907 1.7012 1.7384 3.0890 3.1410 4.1964 4.2148 9.9825 9.9932 11.2701 11.2910 13.9982 14.0702 14.5333 14.5501 k = 0.3824 0.2208 0.5884 ( 1422 PWs) bands (ev): -6.1764 -6.1735 -2.1854 -2.0874 -2.0542 -1.7340 -1.5612 -1.5336 -1.3840 -1.3060 -0.9434 -0.7894 1.7042 1.7409 3.0830 3.1356 4.1732 4.1913 9.9621 9.9721 11.2357 11.2539 14.0719 14.1363 14.5947 14.6167 k = 0.3787 0.2186 0.6004 ( 1420 PWs) bands (ev): -6.1744 -6.1715 -2.1847 -2.0810 -2.0570 -1.7343 -1.5609 -1.5286 -1.3870 -1.3049 -0.9410 -0.7895 1.7059 1.7419 3.0846 3.1380 4.1516 4.1692 9.9413 9.9505 11.1982 11.2139 14.1343 14.1915 14.6517 14.6785 k = 0.3750 0.2165 0.6124 ( 1422 PWs) bands (ev): -6.1728 -6.1700 -2.1842 -2.0760 -2.0590 -1.7349 -1.5607 -1.5238 -1.3902 -1.3040 -0.9398 -0.7913 1.7068 1.7419 3.0934 3.1475 4.1316 4.1488 9.9206 9.9288 11.1579 11.1712 14.1801 14.2319 14.7055 14.7354 k = 0.6250-0.0722 0.4082 ( 1422 PWs) bands (ev): -6.1728 -6.1700 -2.1842 -2.0760 -2.0590 -1.7349 -1.5607 -1.5238 -1.3902 -1.3040 -0.9398 -0.7913 1.7068 1.7419 3.0934 3.1475 4.1316 4.1488 9.9206 9.9288 11.1579 11.1712 14.1801 14.2319 14.7055 14.7354 k = 0.6188-0.0830 0.4082 ( 1420 PWs) bands (ev): -6.1707 -6.1680 -2.1835 -2.0715 -2.0584 -1.7366 -1.5604 -1.5159 -1.3959 -1.3027 -0.9396 -0.7965 1.7084 1.7415 3.1166 3.1719 4.0996 4.1161 9.8854 9.8916 11.0844 11.0938 14.2384 14.2835 14.7963 14.8286 k = 0.6125-0.0938 0.4082 ( 1420 PWs) bands (ev): -6.1689 -6.1662 -2.1828 -2.0732 -2.0517 -1.7387 -1.5601 -1.5079 -1.4019 -1.3017 -0.9404 -0.8031 1.7100 1.7412 3.1446 3.2008 4.0688 4.0845 9.8495 9.8537 11.0057 11.0118 14.2914 14.3308 14.8902 14.9239 k = 0.6062-0.1046 0.4082 ( 1420 PWs) bands (ev): -6.1673 -6.1647 -2.1821 -2.0772 -2.0426 -1.7413 -1.5596 -1.4999 -1.4079 -1.3008 -0.9421 -0.8109 1.7116 1.7406 3.1771 3.2340 4.0392 4.0542 9.8129 9.8149 10.9232 10.9264 14.3409 14.3755 14.9867 15.0212 k = 0.6000-0.1155 0.4082 ( 1418 PWs) bands (ev): -6.1659 -6.1634 -2.1814 -2.0819 -2.0328 -1.7443 -1.5590 -1.4921 -1.4138 -1.3001 -0.9445 -0.8197 1.7128 1.7398 3.2135 3.2708 4.0110 4.0252 9.7752 9.7757 10.8382 10.8392 14.3887 14.4190 15.0857 15.1202 k = 0.5938-0.1263 0.4082 ( 1422 PWs) bands (ev): -6.1647 -6.1623 -2.1806 -2.0868 -2.0226 -1.7478 -1.5584 -1.4847 -1.4195 -1.2997 -0.9474 -0.8294 1.7138 1.7387 3.2535 3.3106 3.9841 3.9975 9.7347 9.7376 10.7516 10.7524 14.4358 14.4624 15.1865 15.2208 k = 0.5875-0.1371 0.4082 ( 1422 PWs) bands (ev): -6.1637 -6.1614 -2.1797 -2.0920 -2.0121 -1.7517 -1.5577 -1.4782 -1.4243 -1.2995 -0.9507 -0.8397 1.7144 1.7373 3.2963 3.3529 3.9587 3.9714 9.6931 9.6986 10.6654 10.6672 14.4829 14.5061 15.2888 15.3228 k = 0.5813-0.1479 0.4082 ( 1422 PWs) bands (ev): -6.1628 -6.1607 -2.1788 -2.0971 -2.0014 -1.7560 -1.5568 -1.4734 -1.4275 -1.2997 -0.9541 -0.8504 1.7147 1.7356 3.3413 3.3969 3.9348 3.9467 9.6506 9.6585 10.5819 10.5841 14.5303 14.5505 15.3920 15.4258 k = 0.5750-0.1588 0.4082 ( 1422 PWs) bands (ev): -6.1621 -6.1601 -2.1778 -2.1023 -1.9904 -1.7608 -1.5558 -1.4712 -1.4280 -1.3001 -0.9576 -0.8614 1.7147 1.7336 3.3877 3.4419 3.9125 3.9236 9.6070 9.6174 10.5026 10.5047 14.5780 14.5953 15.4958 15.5296 k = 0.5687-0.1696 0.4082 ( 1414 PWs) bands (ev): -6.1615 -6.1596 -2.1767 -2.1075 -1.9793 -1.7660 -1.5547 -1.4721 -1.4253 -1.3010 -0.9609 -0.8725 1.7144 1.7315 3.4349 3.4870 3.8918 3.9021 9.5626 9.5752 10.4285 10.4301 14.6254 14.6402 15.5995 15.6336 k = 0.5625-0.1804 0.4082 ( 1410 PWs) bands (ev): -6.1610 -6.1592 -2.1755 -2.1126 -1.9680 -1.7718 -1.5534 -1.4756 -1.4200 -1.3022 -0.9640 -0.8835 1.7140 1.7293 3.4819 3.5316 3.8727 3.8823 9.5177 9.5322 10.3605 10.3615 14.6722 14.6846 15.7024 15.7372 k = 0.5563-0.1912 0.4082 ( 1410 PWs) bands (ev): -6.1606 -6.1590 -2.1741 -2.1176 -1.9567 -1.7780 -1.5520 -1.4805 -1.4132 -1.3039 -0.9669 -0.8943 1.7134 1.7270 3.5280 3.5748 3.8554 3.8642 9.4729 9.4887 10.2994 10.2995 14.7177 14.7280 15.8037 15.8397 k = 0.5500-0.2021 0.4082 ( 1410 PWs) bands (ev): -6.1602 -6.1588 -2.1727 -2.1224 -1.9453 -1.7847 -1.5504 -1.4862 -1.4056 -1.3061 -0.9692 -0.9048 1.7127 1.7247 3.5724 3.6158 3.8399 3.8479 9.4289 9.4455 10.2448 10.2454 14.7612 14.7696 15.9022 15.9398 k = 0.5437-0.2129 0.4082 ( 1406 PWs) bands (ev): -6.1599 -6.1587 -2.1711 -2.1271 -1.9338 -1.7919 -1.5485 -1.4921 -1.3975 -1.3088 -0.9711 -0.9147 1.7121 1.7224 3.6143 3.6538 3.8261 3.8334 9.3867 9.4033 10.1974 10.1986 14.8020 14.8088 15.9966 16.0362 k = 0.5375-0.2237 0.4082 ( 1406 PWs) bands (ev): -6.1597 -6.1586 -2.1693 -2.1317 -1.9223 -1.7996 -1.5465 -1.4980 -1.3893 -1.3121 -0.9723 -0.9241 1.7115 1.7203 3.6529 3.6880 3.8142 3.8208 9.3474 9.3633 10.1573 10.1589 14.8393 14.8446 16.0850 16.1267 k = 0.5312-0.2345 0.4082 ( 1406 PWs) bands (ev): -6.1595 -6.1586 -2.1673 -2.1360 -1.9108 -1.8078 -1.5442 -1.5038 -1.3811 -1.3159 -0.9729 -0.9328 1.7111 1.7183 3.6873 3.7177 3.8043 3.8101 9.3121 9.3266 10.1242 10.1261 14.8724 14.8765 16.1654 16.2084 k = 0.5250-0.2454 0.4082 ( 1416 PWs) bands (ev): -6.1594 -6.1586 -2.1652 -2.1402 -1.8994 -1.8165 -1.5416 -1.5093 -1.3730 -1.3203 -0.9728 -0.9408 1.7107 1.7165 3.7169 3.7421 3.7965 3.8015 9.2819 9.2944 10.0979 10.0997 14.9007 14.9037 16.2355 16.2778 k = 0.5188-0.2562 0.4082 ( 1416 PWs) bands (ev): -6.1592 -6.1587 -2.1629 -2.1441 -1.8881 -1.8256 -1.5388 -1.5146 -1.3651 -1.3252 -0.9719 -0.9479 1.7106 1.7149 3.7408 3.7602 3.7912 3.7953 9.2578 9.2676 10.0780 10.0795 14.9234 14.9255 16.2935 16.3313 k = 0.5125-0.2670 0.4082 ( 1416 PWs) bands (ev): -6.1591 -6.1587 -2.1603 -2.1478 -1.8770 -1.8352 -1.5356 -1.5195 -1.3574 -1.3307 -0.9701 -0.9542 1.7107 1.7135 3.7580 3.7706 3.7896 3.7917 9.2404 9.2473 10.0641 10.0652 14.9401 14.9414 16.3380 16.3666 k = 0.5062-0.2778 0.4082 ( 1428 PWs) bands (ev): -6.1590 -6.1588 -2.1576 -2.1513 -1.8662 -1.8452 -1.5322 -1.5241 -1.3502 -1.3368 -0.9675 -0.9596 1.7110 1.7124 3.7680 3.7732 3.7912 3.7913 9.2306 9.2340 10.0560 10.0565 14.9504 14.9511 16.3683 16.3836 k = 0.5000-0.2887 0.4082 ( 1428 PWs) bands (ev): -6.1589 -6.1589 -2.1546 -2.1546 -1.8556 -1.8556 -1.5283 -1.5283 -1.3432 -1.3432 -0.9640 -0.9640 1.7116 1.7116 3.7721 3.7721 3.7920 3.7920 9.2284 9.2284 10.0535 10.0535 14.9541 14.9541 16.3838 16.3838 Writing output data file CdS.save init_run : 3.55s CPU 13.30s WALL ( 1 calls) electrons : 204.40s CPU 209.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.41s CPU 1.45s WALL ( 1 calls) Called by electrons: c_bands : 204.37s CPU 209.49s WALL ( 1 calls) v_of_rho : 0.11s CPU 0.87s WALL ( 1 calls) v_h : 0.01s CPU 0.05s WALL ( 1 calls) v_xc : 0.11s CPU 0.60s WALL ( 1 calls) newd : 0.54s CPU 0.61s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.08s WALL ( 363 calls) cegterg : 149.53s CPU 150.92s WALL ( 610 calls) Called by sum_band: Called by *egterg: h_psi : 72.05s CPU 77.32s WALL ( 10550 calls) s_psi : 7.12s CPU 7.72s WALL ( 10550 calls) g_psi : 0.11s CPU 0.17s WALL ( 9577 calls) cdiaghg : 49.86s CPU 48.54s WALL ( 9940 calls) cegterg:over : 12.22s CPU 10.14s WALL ( 9577 calls) cegterg:upda : 0.67s CPU 1.65s WALL ( 9577 calls) cegterg:last : 0.69s CPU 1.28s WALL ( 2061 calls) Called by h_psi: h_psi:vloc : 58.82s CPU 63.75s WALL ( 10550 calls) h_psi:vnl : 13.19s CPU 13.34s WALL ( 10550 calls) add_vuspsi : 3.19s CPU 5.30s WALL ( 10550 calls) General routines calbec : 9.97s CPU 7.86s WALL ( 10550 calls) fft : 0.28s CPU 1.20s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 53.38s CPU 56.30s WALL ( 626320 calls) interpolate : 0.13s CPU 0.14s WALL ( 4 calls) davcio : 0.02s CPU 1.84s WALL ( 726 calls) Parallel routines fft_scatter : 43.87s CPU 45.55s WALL ( 626343 calls) PWSCF : 4m 1.54s CPU 6m13.12s WALL This run was terminated on: 22:18: 5 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=