Program PWSCF v.5.1.1 starts on 28Aug2015 at 0:37:16 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: ./BePo.save/ file Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 62 29 8 2234 734 114 Max 63 30 9 2237 758 116 Sum 2989 1417 421 107299 35629 5521 bravais-lattice index = 14 lattice parameter (alat) = 7.8010 a.u. unit-cell volume = 335.6826 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 85.0000 Ry charge density cutoff = 711.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.800958 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 Po read from file: /home/autes/Pseudo/Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: b83a330bf4f76001f5723c9cad49035a Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Po 16.00 210.00000 Po( 1.00) Be 4.00 9.01220 Be( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 361 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 2) = ( 0.0092593 -0.0053458 0.0075602), wk = 0.0027701 k( 3) = ( 0.0185185 -0.0106917 0.0151203), wk = 0.0027701 k( 4) = ( 0.0277778 -0.0160375 0.0226805), wk = 0.0027701 k( 5) = ( 0.0370370 -0.0213833 0.0302406), wk = 0.0027701 k( 6) = ( 0.0462963 -0.0267292 0.0378008), wk = 0.0027701 k( 7) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0027701 k( 8) = ( 0.0648148 -0.0374208 0.0529211), wk = 0.0027701 k( 9) = ( 0.0740741 -0.0427667 0.0604812), wk = 0.0027701 k( 10) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0027701 k( 11) = ( 0.0925926 -0.0534584 0.0756015), wk = 0.0027701 k( 12) = ( 0.1018518 -0.0588042 0.0831617), wk = 0.0027701 k( 13) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0027701 k( 14) = ( 0.1203704 -0.0694959 0.0982820), wk = 0.0027701 k( 15) = ( 0.1296296 -0.0748417 0.1058421), wk = 0.0027701 k( 16) = ( 0.1388889 -0.0801875 0.1134023), wk = 0.0027701 k( 17) = ( 0.1481482 -0.0855334 0.1209625), wk = 0.0027701 k( 18) = ( 0.1574074 -0.0908792 0.1285226), wk = 0.0027701 k( 19) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0027701 k( 20) = ( 0.1759259 -0.1015709 0.1436429), wk = 0.0027701 k( 21) = ( 0.1851852 -0.1069167 0.1512031), wk = 0.0027701 k( 22) = ( 0.1944444 -0.1122625 0.1587632), wk = 0.0027701 k( 23) = ( 0.2037037 -0.1176084 0.1663234), wk = 0.0027701 k( 24) = ( 0.2129630 -0.1229542 0.1738835), wk = 0.0027701 k( 25) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0027701 k( 26) = ( 0.2314815 -0.1336459 0.1890038), wk = 0.0027701 k( 27) = ( 0.2407407 -0.1389917 0.1965640), wk = 0.0027701 k( 28) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0027701 k( 29) = ( 0.2592593 -0.1496834 0.2116843), wk = 0.0027701 k( 30) = ( 0.2685185 -0.1550292 0.2192445), wk = 0.0027701 k( 31) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0027701 k( 32) = ( 0.2870370 -0.1657209 0.2343648), wk = 0.0027701 k( 33) = ( 0.2962963 -0.1710667 0.2419249), wk = 0.0027701 k( 34) = ( 0.3055556 -0.1764126 0.2494851), wk = 0.0027701 k( 35) = ( 0.3148148 -0.1817584 0.2570452), wk = 0.0027701 k( 36) = ( 0.3240741 -0.1871043 0.2646054), wk = 0.0027701 k( 37) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0027701 k( 38) = ( 0.3425926 -0.1977959 0.2797257), wk = 0.0027701 k( 39) = ( 0.3518519 -0.2031418 0.2872858), wk = 0.0027701 k( 40) = ( 0.3611111 -0.2084876 0.2948460), wk = 0.0027701 k( 41) = ( 0.3703704 -0.2138334 0.3024061), wk = 0.0027701 k( 42) = ( 0.3796296 -0.2191793 0.3099663), wk = 0.0027701 k( 43) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0027701 k( 44) = ( 0.3981481 -0.2298709 0.3250866), wk = 0.0027701 k( 45) = ( 0.4074074 -0.2352168 0.3326468), wk = 0.0027701 k( 46) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0027701 k( 47) = ( 0.4259259 -0.2459085 0.3477671), wk = 0.0027701 k( 48) = ( 0.4351852 -0.2512543 0.3553272), wk = 0.0027701 k( 49) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0027701 k( 50) = ( 0.4537037 -0.2619460 0.3704475), wk = 0.0027701 k( 51) = ( 0.4629630 -0.2672918 0.3780077), wk = 0.0027701 k( 52) = ( 0.4722222 -0.2726376 0.3855678), wk = 0.0027701 k( 53) = ( 0.4814815 -0.2779835 0.3931280), wk = 0.0027701 k( 54) = ( 0.4907407 -0.2833293 0.4006881), wk = 0.0027701 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027701 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027701 k( 57) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0027701 k( 58) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0027701 k( 59) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0027701 k( 60) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0027701 k( 61) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0027701 k( 62) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0027701 k( 63) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0027701 k( 64) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0027701 k( 65) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0027701 k( 66) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0027701 k( 67) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0027701 k( 68) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0027701 k( 69) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0027701 k( 70) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0027701 k( 71) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0027701 k( 72) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0027701 k( 73) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0027701 k( 74) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0027701 k( 75) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0027701 k( 76) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0027701 k( 77) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0027701 k( 78) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0027701 k( 79) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0027701 k( 80) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0027701 k( 81) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0027701 k( 82) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0027701 k( 83) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 84) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 85) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027701 k( 86) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027701 k( 87) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027701 k( 88) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027701 k( 89) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027701 k( 90) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027701 k( 91) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027701 k( 92) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027701 k( 93) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027701 k( 94) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027701 k( 95) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027701 k( 96) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027701 k( 97) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027701 k( 98) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027701 k( 99) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027701 k( 100) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027701 k( 101) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027701 k( 102) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027701 k( 103) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027701 k( 104) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027701 k( 105) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027701 k( 106) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027701 k( 107) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027701 k( 108) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027701 k( 109) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027701 k( 110) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027701 k( 111) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027701 k( 112) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027701 k( 113) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027701 k( 114) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027701 k( 115) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027701 k( 116) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027701 k( 117) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027701 k( 118) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027701 k( 119) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027701 k( 120) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027701 k( 121) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027701 k( 122) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027701 k( 123) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027701 k( 124) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027701 k( 125) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027701 k( 126) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027701 k( 127) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027701 k( 128) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027701 k( 129) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027701 k( 130) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027701 k( 131) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027701 k( 132) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027701 k( 133) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027701 k( 134) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027701 k( 135) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027701 k( 136) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027701 k( 137) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027701 k( 138) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027701 k( 139) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027701 k( 140) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027701 k( 141) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027701 k( 142) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027701 k( 143) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027701 k( 144) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027701 k( 145) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027701 k( 146) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027701 k( 147) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027701 k( 148) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027701 k( 149) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027701 k( 150) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027701 k( 151) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027701 k( 152) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027701 k( 153) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027701 k( 154) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027701 k( 155) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027701 k( 156) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027701 k( 157) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027701 k( 158) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027701 k( 159) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027701 k( 160) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027701 k( 161) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027701 k( 162) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027701 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 165) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0027701 k( 166) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0027701 k( 167) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0027701 k( 168) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0027701 k( 169) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0027701 k( 170) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0027701 k( 171) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0027701 k( 172) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0027701 k( 173) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0027701 k( 174) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0027701 k( 175) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0027701 k( 176) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0027701 k( 177) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0027701 k( 178) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0027701 k( 179) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0027701 k( 180) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0027701 k( 181) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0027701 k( 182) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0027701 k( 183) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0027701 k( 184) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0027701 k( 185) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0027701 k( 186) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0027701 k( 187) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0027701 k( 188) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0027701 k( 189) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0027701 k( 190) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0027701 k( 191) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0027701 k( 192) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0027701 k( 193) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0027701 k( 194) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0027701 k( 195) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0027701 k( 196) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0027701 k( 197) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0027701 k( 198) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0027701 k( 199) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0027701 k( 200) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0027701 k( 201) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0027701 k( 202) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0027701 k( 203) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0027701 k( 204) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0027701 k( 205) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0027701 k( 206) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0027701 k( 207) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0027701 k( 208) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0027701 k( 209) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0027701 k( 210) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0027701 k( 211) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 212) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 213) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0027701 k( 214) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0027701 k( 215) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0027701 k( 216) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0027701 k( 217) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0027701 k( 218) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0027701 k( 219) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0027701 k( 220) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0027701 k( 221) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0027701 k( 222) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0027701 k( 223) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0027701 k( 224) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0027701 k( 225) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0027701 k( 226) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0027701 k( 227) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0027701 k( 228) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0027701 k( 229) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0027701 k( 230) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0027701 k( 231) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0027701 k( 232) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0027701 k( 233) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0027701 k( 234) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0027701 k( 235) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0027701 k( 236) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0027701 k( 237) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0027701 k( 238) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0027701 k( 239) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0027701 k( 240) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0027701 k( 241) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0027701 k( 242) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0027701 k( 243) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0027701 k( 244) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0027701 k( 245) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027701 k( 246) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027701 k( 247) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027701 k( 248) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027701 k( 249) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027701 k( 250) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027701 k( 251) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027701 k( 252) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027701 k( 253) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027701 k( 254) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027701 k( 255) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027701 k( 256) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027701 k( 257) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027701 k( 258) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027701 k( 259) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027701 k( 260) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027701 k( 261) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027701 k( 262) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027701 k( 263) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027701 k( 264) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027701 k( 265) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027701 k( 266) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 267) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 268) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027701 k( 269) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027701 k( 270) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027701 k( 271) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027701 k( 272) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027701 k( 273) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027701 k( 274) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027701 k( 275) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027701 k( 276) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027701 k( 277) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027701 k( 278) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027701 k( 279) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027701 k( 280) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027701 k( 281) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027701 k( 282) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027701 k( 283) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027701 k( 284) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027701 k( 285) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027701 k( 286) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027701 k( 287) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027701 k( 288) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027701 k( 289) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027701 k( 290) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027701 k( 291) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027701 k( 292) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027701 k( 293) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027701 k( 294) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027701 k( 295) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027701 k( 296) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027701 k( 297) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027701 k( 298) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027701 k( 299) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027701 k( 300) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027701 k( 301) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027701 k( 302) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027701 k( 303) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027701 k( 304) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027701 k( 305) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027701 k( 306) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 307) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 308) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0027701 k( 309) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0027701 k( 310) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0027701 k( 311) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0027701 k( 312) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0027701 k( 313) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0027701 k( 314) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0027701 k( 315) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0027701 k( 316) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0027701 k( 317) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0027701 k( 318) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0027701 k( 319) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0027701 k( 320) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0027701 k( 321) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0027701 k( 322) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0027701 k( 323) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0027701 k( 324) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0027701 k( 325) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0027701 k( 326) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0027701 k( 327) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0027701 k( 328) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0027701 k( 329) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0027701 k( 330) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0027701 k( 331) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0027701 k( 332) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0027701 k( 333) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0027701 k( 334) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0027701 k( 335) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0027701 k( 336) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0027701 k( 337) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0027701 k( 338) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0027701 k( 339) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0027701 k( 340) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027701 k( 341) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027701 k( 342) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027701 k( 343) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027701 k( 344) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027701 k( 345) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027701 k( 346) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027701 k( 347) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027701 k( 348) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027701 k( 349) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027701 k( 350) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027701 k( 351) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027701 k( 352) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027701 k( 353) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027701 k( 354) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027701 k( 355) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027701 k( 356) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027701 k( 357) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027701 k( 358) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027701 k( 359) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027701 k( 360) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027701 k( 361) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027701 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 2) = ( 0.0092593 0.0000000 0.0092593), wk = 0.0027701 k( 3) = ( 0.0185185 0.0000000 0.0185185), wk = 0.0027701 k( 4) = ( 0.0277778 0.0000000 0.0277778), wk = 0.0027701 k( 5) = ( 0.0370370 0.0000000 0.0370370), wk = 0.0027701 k( 6) = ( 0.0462963 0.0000000 0.0462963), wk = 0.0027701 k( 7) = ( 0.0555556 0.0000000 0.0555556), wk = 0.0027701 k( 8) = ( 0.0648148 0.0000000 0.0648148), wk = 0.0027701 k( 9) = ( 0.0740741 0.0000000 0.0740741), wk = 0.0027701 k( 10) = ( 0.0833333 0.0000000 0.0833333), wk = 0.0027701 k( 11) = ( 0.0925926 0.0000000 0.0925926), wk = 0.0027701 k( 12) = ( 0.1018518 0.0000000 0.1018518), wk = 0.0027701 k( 13) = ( 0.1111111 0.0000000 0.1111111), wk = 0.0027701 k( 14) = ( 0.1203704 -0.0000000 0.1203704), wk = 0.0027701 k( 15) = ( 0.1296296 0.0000000 0.1296296), wk = 0.0027701 k( 16) = ( 0.1388889 0.0000000 0.1388889), wk = 0.0027701 k( 17) = ( 0.1481482 0.0000000 0.1481481), wk = 0.0027701 k( 18) = ( 0.1574074 0.0000000 0.1574074), wk = 0.0027701 k( 19) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0027701 k( 20) = ( 0.1759259 0.0000000 0.1759259), wk = 0.0027701 k( 21) = ( 0.1851852 0.0000000 0.1851852), wk = 0.0027701 k( 22) = ( 0.1944444 0.0000000 0.1944444), wk = 0.0027701 k( 23) = ( 0.2037037 0.0000000 0.2037037), wk = 0.0027701 k( 24) = ( 0.2129630 0.0000000 0.2129630), wk = 0.0027701 k( 25) = ( 0.2222222 0.0000000 0.2222222), wk = 0.0027701 k( 26) = ( 0.2314815 -0.0000000 0.2314815), wk = 0.0027701 k( 27) = ( 0.2407407 -0.0000000 0.2407407), wk = 0.0027701 k( 28) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0027701 k( 29) = ( 0.2592593 0.0000000 0.2592593), wk = 0.0027701 k( 30) = ( 0.2685185 0.0000000 0.2685185), wk = 0.0027701 k( 31) = ( 0.2777778 0.0000000 0.2777778), wk = 0.0027701 k( 32) = ( 0.2870370 0.0000000 0.2870370), wk = 0.0027701 k( 33) = ( 0.2962963 0.0000000 0.2962963), wk = 0.0027701 k( 34) = ( 0.3055556 0.0000000 0.3055556), wk = 0.0027701 k( 35) = ( 0.3148148 0.0000000 0.3148148), wk = 0.0027701 k( 36) = ( 0.3240741 0.0000000 0.3240741), wk = 0.0027701 k( 37) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0027701 k( 38) = ( 0.3425926 0.0000000 0.3425926), wk = 0.0027701 k( 39) = ( 0.3518519 0.0000000 0.3518518), wk = 0.0027701 k( 40) = ( 0.3611111 0.0000000 0.3611111), wk = 0.0027701 k( 41) = ( 0.3703704 0.0000000 0.3703704), wk = 0.0027701 k( 42) = ( 0.3796296 0.0000000 0.3796296), wk = 0.0027701 k( 43) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0027701 k( 44) = ( 0.3981481 0.0000000 0.3981481), wk = 0.0027701 k( 45) = ( 0.4074074 0.0000000 0.4074074), wk = 0.0027701 k( 46) = ( 0.4166667 0.0000000 0.4166667), wk = 0.0027701 k( 47) = ( 0.4259259 0.0000000 0.4259259), wk = 0.0027701 k( 48) = ( 0.4351852 0.0000000 0.4351852), wk = 0.0027701 k( 49) = ( 0.4444444 0.0000000 0.4444444), wk = 0.0027701 k( 50) = ( 0.4537037 0.0000000 0.4537037), wk = 0.0027701 k( 51) = ( 0.4629630 -0.0000000 0.4629630), wk = 0.0027701 k( 52) = ( 0.4722222 0.0000000 0.4722222), wk = 0.0027701 k( 53) = ( 0.4814815 -0.0000000 0.4814815), wk = 0.0027701 k( 54) = ( 0.4907407 0.0000000 0.4907407), wk = 0.0027701 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 k( 57) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0027701 k( 58) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0027701 k( 59) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0027701 k( 60) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0027701 k( 61) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0027701 k( 62) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0027701 k( 63) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0027701 k( 64) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0027701 k( 65) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0027701 k( 66) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0027701 k( 67) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0027701 k( 68) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0027701 k( 69) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0027701 k( 70) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0027701 k( 71) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0027701 k( 72) = ( 0.5000000 0.1481481 0.6481482), wk = 0.0027701 k( 73) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0027701 k( 74) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0027701 k( 75) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0027701 k( 76) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0027701 k( 77) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0027701 k( 78) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0027701 k( 79) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0027701 k( 80) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0027701 k( 81) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0027701 k( 82) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0027701 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 84) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 85) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027701 k( 86) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027701 k( 87) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027701 k( 88) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027701 k( 89) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027701 k( 90) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027701 k( 91) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027701 k( 92) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027701 k( 93) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027701 k( 94) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027701 k( 95) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027701 k( 96) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027701 k( 97) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027701 k( 98) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027701 k( 99) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027701 k( 100) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027701 k( 101) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027701 k( 102) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027701 k( 103) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027701 k( 104) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027701 k( 105) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027701 k( 106) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027701 k( 107) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027701 k( 108) = ( 0.3556034 0.3556034 0.7112069), wk = 0.0027701 k( 109) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027701 k( 110) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027701 k( 111) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027701 k( 112) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027701 k( 113) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027701 k( 114) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027701 k( 115) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027701 k( 116) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027701 k( 117) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027701 k( 118) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027701 k( 119) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027701 k( 120) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027701 k( 121) = ( 0.2715517 0.2715517 0.5431035), wk = 0.0027701 k( 122) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027701 k( 123) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027701 k( 124) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027701 k( 125) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027701 k( 126) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027701 k( 127) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027701 k( 128) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027701 k( 129) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027701 k( 130) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027701 k( 131) = ( 0.2068966 0.2068966 0.4137931), wk = 0.0027701 k( 132) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027701 k( 133) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027701 k( 134) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027701 k( 135) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027701 k( 136) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027701 k( 137) = ( 0.1681034 0.1681034 0.3362069), wk = 0.0027701 k( 138) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027701 k( 139) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027701 k( 140) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027701 k( 141) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027701 k( 142) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027701 k( 143) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027701 k( 144) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027701 k( 145) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027701 k( 146) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027701 k( 147) = ( 0.1034483 0.1034483 0.2068965), wk = 0.0027701 k( 148) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027701 k( 149) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027701 k( 150) = ( 0.0840517 0.0840517 0.1681034), wk = 0.0027701 k( 151) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027701 k( 152) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027701 k( 153) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027701 k( 154) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027701 k( 155) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027701 k( 156) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027701 k( 157) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027701 k( 158) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027701 k( 159) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027701 k( 160) = ( 0.0193965 0.0193965 0.0387931), wk = 0.0027701 k( 161) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027701 k( 162) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027701 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 165) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0027701 k( 166) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0027701 k( 167) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0027701 k( 168) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0027701 k( 169) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0027701 k( 170) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0027701 k( 171) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0027701 k( 172) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0027701 k( 173) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0027701 k( 174) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0027701 k( 175) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0027701 k( 176) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0027701 k( 177) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0027701 k( 178) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0027701 k( 179) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0027701 k( 180) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0027701 k( 181) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0027701 k( 182) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0027701 k( 183) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0027701 k( 184) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0027701 k( 185) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0027701 k( 186) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0027701 k( 187) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0027701 k( 188) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0027701 k( 189) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0027701 k( 190) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0027701 k( 191) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0027701 k( 192) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0027701 k( 193) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0027701 k( 194) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0027701 k( 195) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0027701 k( 196) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0027701 k( 197) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0027701 k( 198) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0027701 k( 199) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0027701 k( 200) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0027701 k( 201) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0027701 k( 202) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0027701 k( 203) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0027701 k( 204) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0027701 k( 205) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0027701 k( 206) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0027701 k( 207) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0027701 k( 208) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0027701 k( 209) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0027701 k( 210) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0027701 k( 211) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 212) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 213) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0027701 k( 214) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0027701 k( 215) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0027701 k( 216) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0027701 k( 217) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0027701 k( 218) = ( 0.5227273 0.4545454 0.5227273), wk = 0.0027701 k( 219) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0027701 k( 220) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0027701 k( 221) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0027701 k( 222) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0027701 k( 223) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0027701 k( 224) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0027701 k( 225) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0027701 k( 226) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0027701 k( 227) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0027701 k( 228) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0027701 k( 229) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0027701 k( 230) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0027701 k( 231) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0027701 k( 232) = ( 0.5757576 0.3484848 0.5757576), wk = 0.0027701 k( 233) = ( 0.5795455 0.3409091 0.5795454), wk = 0.0027701 k( 234) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0027701 k( 235) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0027701 k( 236) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0027701 k( 237) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0027701 k( 238) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0027701 k( 239) = ( 0.6022727 0.2954545 0.6022727), wk = 0.0027701 k( 240) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0027701 k( 241) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0027701 k( 242) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0027701 k( 243) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0027701 k( 244) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0027701 k( 245) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027701 k( 246) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027701 k( 247) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027701 k( 248) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027701 k( 249) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027701 k( 250) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027701 k( 251) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027701 k( 252) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027701 k( 253) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027701 k( 254) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027701 k( 255) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027701 k( 256) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027701 k( 257) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027701 k( 258) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027701 k( 259) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027701 k( 260) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027701 k( 261) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027701 k( 262) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027701 k( 263) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027701 k( 264) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027701 k( 265) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027701 k( 266) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 267) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 268) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027701 k( 269) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027701 k( 270) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027701 k( 271) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027701 k( 272) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027701 k( 273) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027701 k( 274) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027701 k( 275) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027701 k( 276) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027701 k( 277) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027701 k( 278) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027701 k( 279) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027701 k( 280) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027701 k( 281) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027701 k( 282) = ( 0.5000000 0.3461538 0.6538461), wk = 0.0027701 k( 283) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027701 k( 284) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027701 k( 285) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027701 k( 286) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027701 k( 287) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027701 k( 288) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027701 k( 289) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027701 k( 290) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027701 k( 291) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027701 k( 292) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027701 k( 293) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027701 k( 294) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027701 k( 295) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027701 k( 296) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027701 k( 297) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027701 k( 298) = ( 0.5000000 0.4487179 0.5512820), wk = 0.0027701 k( 299) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027701 k( 300) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027701 k( 301) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027701 k( 302) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027701 k( 303) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027701 k( 304) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027701 k( 305) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027701 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 308) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0027701 k( 309) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0027701 k( 310) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0027701 k( 311) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0027701 k( 312) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0027701 k( 313) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0027701 k( 314) = ( 0.4734849 0.4734848 0.5530303), wk = 0.0027701 k( 315) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0027701 k( 316) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0027701 k( 317) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0027701 k( 318) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0027701 k( 319) = ( 0.4545455 0.4545454 0.5909091), wk = 0.0027701 k( 320) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0027701 k( 321) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0027701 k( 322) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0027701 k( 323) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0027701 k( 324) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0027701 k( 325) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0027701 k( 326) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0027701 k( 327) = ( 0.4242424 0.4242424 0.6515151), wk = 0.0027701 k( 328) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0027701 k( 329) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0027701 k( 330) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0027701 k( 331) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0027701 k( 332) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0027701 k( 333) = ( 0.4015151 0.4015151 0.6969697), wk = 0.0027701 k( 334) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0027701 k( 335) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0027701 k( 336) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0027701 k( 337) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0027701 k( 338) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0027701 k( 339) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0027701 k( 340) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027701 k( 341) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027701 k( 342) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027701 k( 343) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027701 k( 344) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027701 k( 345) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027701 k( 346) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027701 k( 347) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027701 k( 348) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027701 k( 349) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027701 k( 350) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027701 k( 351) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027701 k( 352) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027701 k( 353) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027701 k( 354) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027701 k( 355) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027701 k( 356) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027701 k( 357) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027701 k( 358) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027701 k( 359) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027701 k( 360) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027701 k( 361) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 Dense grid: 107299 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 35629 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 190, 28) NL pseudopotentials 0.07 Mb ( 95, 48) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2237) G-vector shells 0.01 Mb ( 656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 190, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) The potential is recalculated from file : ./BePo.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.8 secs Computing kpt #: 2 total cpu time spent up to now is 41.7 secs Computing kpt #: 3 total cpu time spent up to now is 42.3 secs Computing kpt #: 4 total cpu time spent up to now is 42.9 secs Computing kpt #: 5 total cpu time spent up to now is 43.5 secs Computing kpt #: 6 total cpu time spent up to now is 44.1 secs Computing kpt #: 7 total cpu time spent up to now is 44.7 secs Computing kpt #: 8 total cpu time spent up to now is 45.3 secs Computing kpt #: 9 total cpu time spent up to now is 45.9 secs Computing kpt #: 10 total cpu time spent up to now is 46.7 secs Computing kpt #: 11 total cpu time spent up to now is 47.4 secs Computing kpt #: 12 total cpu time spent up to now is 48.0 secs Computing kpt #: 13 total cpu time spent up to now is 48.6 secs Computing kpt #: 14 total cpu time spent up to now is 49.3 secs Computing kpt #: 15 total cpu time spent up to now is 49.9 secs Computing kpt #: 16 total cpu time spent up to now is 50.5 secs Computing kpt #: 17 total cpu time spent up to now is 51.2 secs Computing kpt #: 18 total cpu time spent up to now is 51.8 secs Computing kpt #: 19 total cpu time spent up to now is 52.5 secs Computing kpt #: 20 total cpu time spent up to now is 53.1 secs Computing kpt #: 21 total cpu time spent up to now is 53.7 secs Computing kpt #: 22 total cpu time spent up to now is 54.3 secs Computing kpt #: 23 total cpu time spent up to now is 55.0 secs Computing kpt #: 24 total cpu time spent up to now is 55.6 secs Computing kpt #: 25 total cpu time spent up to now is 56.2 secs Computing kpt #: 26 total cpu time spent up to now is 56.8 secs Computing kpt #: 27 total cpu time spent up to now is 57.4 secs Computing kpt #: 28 total cpu time spent up to now is 58.0 secs Computing kpt #: 29 total cpu time spent up to now is 58.6 secs Computing kpt #: 30 total cpu time spent up to now is 59.2 secs Computing kpt #: 31 total cpu time spent up to now is 59.9 secs Computing kpt #: 32 total cpu time spent up to now is 61.0 secs Computing kpt #: 33 total cpu time spent up to now is 62.1 secs Computing kpt #: 34 total cpu time spent up to now is 62.8 secs Computing kpt #: 35 total cpu time spent up to now is 63.5 secs Computing kpt #: 36 total cpu time spent up to now is 64.2 secs Computing kpt #: 37 total cpu time spent up to now is 64.9 secs Computing kpt #: 38 total cpu time spent up to now is 65.7 secs Computing kpt #: 39 total cpu time spent up to now is 66.3 secs Computing kpt #: 40 total cpu time spent up to now is 67.0 secs Computing kpt #: 41 total cpu time spent up to now is 67.6 secs Computing kpt #: 42 total cpu time spent up to now is 68.3 secs Computing kpt #: 43 total cpu time spent up to now is 69.0 secs Computing kpt #: 44 total cpu time spent up to now is 69.6 secs Computing kpt #: 45 total cpu time spent up to now is 70.3 secs Computing kpt #: 46 total cpu time spent up to now is 71.1 secs Computing kpt #: 47 total cpu time spent up to now is 72.0 secs Computing kpt #: 48 total cpu time spent up to now is 72.9 secs Computing kpt #: 49 total cpu time spent up to now is 73.8 secs Computing kpt #: 50 total cpu time spent up to now is 74.7 secs Computing kpt #: 51 total cpu time spent up to now is 75.6 secs Computing kpt #: 52 total cpu time spent up to now is 76.4 secs Computing kpt #: 53 total cpu time spent up to now is 77.2 secs Computing kpt #: 54 total cpu time spent up to now is 78.0 secs Computing kpt #: 55 total cpu time spent up to now is 78.7 secs Computing kpt #: 56 total cpu time spent up to now is 79.5 secs Computing kpt #: 57 total cpu time spent up to now is 80.2 secs Computing kpt #: 58 total cpu time spent up to now is 80.8 secs Computing kpt #: 59 total cpu time spent up to now is 81.4 secs Computing kpt #: 60 total cpu time spent up to now is 82.1 secs Computing kpt #: 61 total cpu time spent up to now is 82.8 secs Computing kpt #: 62 total cpu time spent up to now is 83.5 secs Computing kpt #: 63 total cpu time spent up to now is 84.2 secs Computing kpt #: 64 total cpu time spent up to now is 84.8 secs Computing kpt #: 65 total cpu time spent up to now is 85.5 secs Computing kpt #: 66 total cpu time spent up to now is 86.2 secs Computing kpt #: 67 total cpu time spent up to now is 86.9 secs Computing kpt #: 68 total cpu time spent up to now is 87.5 secs Computing kpt #: 69 total cpu time spent up to now is 88.1 secs Computing kpt #: 70 total cpu time spent up to now is 88.7 secs Computing kpt #: 71 total cpu time spent up to now is 89.3 secs Computing kpt #: 72 total cpu time spent up to now is 89.9 secs Computing kpt #: 73 total cpu time spent up to now is 90.8 secs Computing kpt #: 74 total cpu time spent up to now is 91.4 secs Computing kpt #: 75 total cpu time spent up to now is 92.0 secs Computing kpt #: 76 total cpu time spent up to now is 92.6 secs Computing kpt #: 77 total cpu time spent up to now is 93.2 secs Computing kpt #: 78 total cpu time spent up to now is 93.8 secs Computing kpt #: 79 total cpu time spent up to now is 94.4 secs Computing kpt #: 80 total cpu time spent up to now is 95.0 secs Computing kpt #: 81 total cpu time spent up to now is 95.7 secs Computing kpt #: 82 total cpu time spent up to now is 96.4 secs Computing kpt #: 83 total cpu time spent up to now is 97.1 secs Computing kpt #: 84 total cpu time spent up to now is 97.7 secs Computing kpt #: 85 total cpu time spent up to now is 98.3 secs Computing kpt #: 86 total cpu time spent up to now is 98.8 secs Computing kpt #: 87 total cpu time spent up to now is 99.4 secs Computing kpt #: 88 total cpu time spent up to now is 100.0 secs Computing kpt #: 89 total cpu time spent up to now is 100.6 secs Computing kpt #: 90 total cpu time spent up to now is 101.3 secs Computing kpt #: 91 total cpu time spent up to now is 101.9 secs Computing kpt #: 92 total cpu time spent up to now is 102.5 secs Computing kpt #: 93 total cpu time spent up to now is 103.2 secs Computing kpt #: 94 total cpu time spent up to now is 103.8 secs Computing kpt #: 95 total cpu time spent up to now is 104.4 secs Computing kpt #: 96 total cpu time spent up to now is 105.2 secs Computing kpt #: 97 total cpu time spent up to now is 106.0 secs Computing kpt #: 98 total cpu time spent up to now is 106.8 secs Computing kpt #: 99 total cpu time spent up to now is 107.7 secs Computing kpt #: 100 total cpu time spent up to now is 108.5 secs Computing kpt #: 101 total cpu time spent up to now is 109.4 secs Computing kpt #: 102 total cpu time spent up to now is 110.2 secs Computing kpt #: 103 total cpu time spent up to now is 111.0 secs Computing kpt #: 104 total cpu time spent up to now is 111.8 secs Computing kpt #: 105 total cpu time spent up to now is 112.5 secs Computing kpt #: 106 total cpu time spent up to now is 113.4 secs Computing kpt #: 107 total cpu time spent up to now is 114.2 secs Computing kpt #: 108 total cpu time spent up to now is 115.0 secs Computing kpt #: 109 total cpu time spent up to now is 115.8 secs Computing kpt #: 110 total cpu time spent up to now is 116.6 secs Computing kpt #: 111 total cpu time spent up to now is 117.4 secs Computing kpt #: 112 total cpu time spent up to now is 118.2 secs Computing kpt #: 113 total cpu time spent up to now is 119.1 secs Computing kpt #: 114 total cpu time spent up to now is 120.0 secs Computing kpt #: 115 total cpu time spent up to now is 120.8 secs Computing kpt #: 116 total cpu time spent up to now is 121.6 secs Computing kpt #: 117 total cpu time spent up to now is 122.4 secs Computing kpt #: 118 total cpu time spent up to now is 123.4 secs Computing kpt #: 119 total cpu time spent up to now is 124.1 secs Computing kpt #: 120 total cpu time spent up to now is 125.3 secs Computing kpt #: 121 total cpu time spent up to now is 126.0 secs Computing kpt #: 122 total cpu time spent up to now is 126.7 secs Computing kpt #: 123 total cpu time spent up to now is 127.4 secs Computing kpt #: 124 total cpu time spent up to now is 128.0 secs Computing kpt #: 125 total cpu time spent up to now is 128.6 secs Computing kpt #: 126 total cpu time spent up to now is 129.2 secs Computing kpt #: 127 total cpu time spent up to now is 130.0 secs Computing kpt #: 128 total cpu time spent up to now is 130.7 secs Computing kpt #: 129 total cpu time spent up to now is 131.3 secs Computing kpt #: 130 total cpu time spent up to now is 132.1 secs Computing kpt #: 131 total cpu time spent up to now is 132.8 secs Computing kpt #: 132 total cpu time spent up to now is 133.4 secs Computing kpt #: 133 total cpu time spent up to now is 134.1 secs Computing kpt #: 134 total cpu time spent up to now is 134.7 secs Computing kpt #: 135 total cpu time spent up to now is 135.5 secs Computing kpt #: 136 total cpu time spent up to now is 136.1 secs Computing kpt #: 137 total cpu time spent up to now is 136.7 secs Computing kpt #: 138 total cpu time spent up to now is 137.3 secs Computing kpt #: 139 total cpu time spent up to now is 137.9 secs Computing kpt #: 140 total cpu time spent up to now is 138.6 secs Computing kpt #: 141 total cpu time spent up to now is 139.4 secs Computing kpt #: 142 total cpu time spent up to now is 140.1 secs Computing kpt #: 143 total cpu time spent up to now is 141.2 secs Computing kpt #: 144 total cpu time spent up to now is 141.8 secs Computing kpt #: 145 total cpu time spent up to now is 142.4 secs Computing kpt #: 146 total cpu time spent up to now is 143.0 secs Computing kpt #: 147 total cpu time spent up to now is 144.4 secs Computing kpt #: 148 total cpu time spent up to now is 145.1 secs Computing kpt #: 149 total cpu time spent up to now is 145.7 secs Computing kpt #: 150 total cpu time spent up to now is 146.7 secs Computing kpt #: 151 total cpu time spent up to now is 147.4 secs Computing kpt #: 152 total cpu time spent up to now is 148.5 secs Computing kpt #: 153 total cpu time spent up to now is 149.4 secs Computing kpt #: 154 total cpu time spent up to now is 150.2 secs Computing kpt #: 155 total cpu time spent up to now is 150.8 secs Computing kpt #: 156 total cpu time spent up to now is 151.4 secs Computing kpt #: 157 total cpu time spent up to now is 152.0 secs Computing kpt #: 158 total cpu time spent up to now is 152.6 secs Computing kpt #: 159 total cpu time spent up to now is 153.1 secs Computing kpt #: 160 total cpu time spent up to now is 153.7 secs Computing kpt #: 161 total cpu time spent up to now is 154.3 secs Computing kpt #: 162 total cpu time spent up to now is 154.9 secs Computing kpt #: 163 total cpu time spent up to now is 155.5 secs Computing kpt #: 164 total cpu time spent up to now is 156.1 secs Computing kpt #: 165 total cpu time spent up to now is 156.7 secs Computing kpt #: 166 total cpu time spent up to now is 157.4 secs Computing kpt #: 167 total cpu time spent up to now is 158.4 secs Computing kpt #: 168 total cpu time spent up to now is 159.1 secs Computing kpt #: 169 total cpu time spent up to now is 159.7 secs Computing kpt #: 170 total cpu time spent up to now is 160.7 secs Computing kpt #: 171 total cpu time spent up to now is 161.4 secs Computing kpt #: 172 total cpu time spent up to now is 162.1 secs Computing kpt #: 173 total cpu time spent up to now is 162.8 secs Computing kpt #: 174 total cpu time spent up to now is 163.4 secs Computing kpt #: 175 total cpu time spent up to now is 164.0 secs Computing kpt #: 176 total cpu time spent up to now is 164.6 secs Computing kpt #: 177 total cpu time spent up to now is 165.1 secs Computing kpt #: 178 total cpu time spent up to now is 165.7 secs Computing kpt #: 179 total cpu time spent up to now is 166.5 secs Computing kpt #: 180 total cpu time spent up to now is 167.1 secs Computing kpt #: 181 total cpu time spent up to now is 167.7 secs Computing kpt #: 182 total cpu time spent up to now is 168.3 secs Computing kpt #: 183 total cpu time spent up to now is 169.1 secs Computing kpt #: 184 total cpu time spent up to now is 169.8 secs Computing kpt #: 185 total cpu time spent up to now is 170.5 secs Computing kpt #: 186 total cpu time spent up to now is 171.1 secs Computing kpt #: 187 total cpu time spent up to now is 171.7 secs Computing kpt #: 188 total cpu time spent up to now is 172.3 secs Computing kpt #: 189 total cpu time spent up to now is 172.9 secs Computing kpt #: 190 total cpu time spent up to now is 173.9 secs Computing kpt #: 191 total cpu time spent up to now is 174.8 secs Computing kpt #: 192 total cpu time spent up to now is 176.1 secs Computing kpt #: 193 total cpu time spent up to now is 176.9 secs Computing kpt #: 194 total cpu time spent up to now is 177.6 secs Computing kpt #: 195 total cpu time spent up to now is 178.3 secs Computing kpt #: 196 total cpu time spent up to now is 179.2 secs Computing kpt #: 197 total cpu time spent up to now is 179.9 secs Computing kpt #: 198 total cpu time spent up to now is 180.9 secs Computing kpt #: 199 total cpu time spent up to now is 181.7 secs Computing kpt #: 200 total cpu time spent up to now is 182.4 secs Computing kpt #: 201 total cpu time spent up to now is 183.1 secs Computing kpt #: 202 total cpu time spent up to now is 183.8 secs Computing kpt #: 203 total cpu time spent up to now is 184.5 secs Computing kpt #: 204 total cpu time spent up to now is 185.4 secs Computing kpt #: 205 total cpu time spent up to now is 186.5 secs Computing kpt #: 206 total cpu time spent up to now is 187.4 secs Computing kpt #: 207 total cpu time spent up to now is 188.3 secs Computing kpt #: 208 total cpu time spent up to now is 189.2 secs Computing kpt #: 209 total cpu time spent up to now is 189.9 secs Computing kpt #: 210 total cpu time spent up to now is 190.5 secs Computing kpt #: 211 total cpu time spent up to now is 191.1 secs Computing kpt #: 212 total cpu time spent up to now is 191.7 secs Computing kpt #: 213 total cpu time spent up to now is 192.3 secs Computing kpt #: 214 total cpu time spent up to now is 192.9 secs Computing kpt #: 215 total cpu time spent up to now is 193.5 secs Computing kpt #: 216 total cpu time spent up to now is 194.1 secs Computing kpt #: 217 total cpu time spent up to now is 194.7 secs Computing kpt #: 218 total cpu time spent up to now is 195.5 secs Computing kpt #: 219 total cpu time spent up to now is 196.2 secs Computing kpt #: 220 total cpu time spent up to now is 197.1 secs Computing kpt #: 221 total cpu time spent up to now is 198.0 secs Computing kpt #: 222 total cpu time spent up to now is 198.9 secs Computing kpt #: 223 total cpu time spent up to now is 199.5 secs Computing kpt #: 224 total cpu time spent up to now is 200.3 secs Computing kpt #: 225 total cpu time spent up to now is 201.0 secs Computing kpt #: 226 total cpu time spent up to now is 201.9 secs Computing kpt #: 227 total cpu time spent up to now is 202.6 secs Computing kpt #: 228 total cpu time spent up to now is 203.3 secs Computing kpt #: 229 total cpu time spent up to now is 204.1 secs Computing kpt #: 230 total cpu time spent up to now is 204.8 secs Computing kpt #: 231 total cpu time spent up to now is 205.5 secs Computing kpt #: 232 total cpu time spent up to now is 206.1 secs Computing kpt #: 233 total cpu time spent up to now is 206.8 secs Computing kpt #: 234 total cpu time spent up to now is 207.5 secs Computing kpt #: 235 total cpu time spent up to now is 208.5 secs Computing kpt #: 236 total cpu time spent up to now is 209.4 secs Computing kpt #: 237 total cpu time spent up to now is 210.3 secs Computing kpt #: 238 total cpu time spent up to now is 211.1 secs Computing kpt #: 239 total cpu time spent up to now is 211.8 secs Computing kpt #: 240 total cpu time spent up to now is 212.5 secs Computing kpt #: 241 total cpu time spent up to now is 213.3 secs Computing kpt #: 242 total cpu time spent up to now is 214.0 secs Computing kpt #: 243 total cpu time spent up to now is 214.8 secs Computing kpt #: 244 total cpu time spent up to now is 215.5 secs Computing kpt #: 245 total cpu time spent up to now is 216.2 secs Computing kpt #: 246 total cpu time spent up to now is 217.1 secs Computing kpt #: 247 total cpu time spent up to now is 218.1 secs Computing kpt #: 248 total cpu time spent up to now is 219.0 secs Computing kpt #: 249 total cpu time spent up to now is 219.7 secs Computing kpt #: 250 total cpu time spent up to now is 220.4 secs Computing kpt #: 251 total cpu time spent up to now is 221.1 secs Computing kpt #: 252 total cpu time spent up to now is 222.0 secs Computing kpt #: 253 total cpu time spent up to now is 222.7 secs Computing kpt #: 254 total cpu time spent up to now is 223.4 secs Computing kpt #: 255 total cpu time spent up to now is 224.3 secs Computing kpt #: 256 total cpu time spent up to now is 225.0 secs Computing kpt #: 257 total cpu time spent up to now is 225.7 secs Computing kpt #: 258 total cpu time spent up to now is 226.5 secs Computing kpt #: 259 total cpu time spent up to now is 227.1 secs Computing kpt #: 260 total cpu time spent up to now is 227.7 secs Computing kpt #: 261 total cpu time spent up to now is 228.3 secs Computing kpt #: 262 total cpu time spent up to now is 228.8 secs Computing kpt #: 263 total cpu time spent up to now is 229.4 secs Computing kpt #: 264 total cpu time spent up to now is 230.0 secs Computing kpt #: 265 total cpu time spent up to now is 230.7 secs Computing kpt #: 266 total cpu time spent up to now is 231.4 secs Computing kpt #: 267 total cpu time spent up to now is 232.0 secs Computing kpt #: 268 total cpu time spent up to now is 232.6 secs Computing kpt #: 269 total cpu time spent up to now is 233.5 secs Computing kpt #: 270 total cpu time spent up to now is 234.3 secs Computing kpt #: 271 total cpu time spent up to now is 235.0 secs Computing kpt #: 272 total cpu time spent up to now is 235.6 secs Computing kpt #: 273 total cpu time spent up to now is 236.2 secs Computing kpt #: 274 total cpu time spent up to now is 236.9 secs Computing kpt #: 275 total cpu time spent up to now is 237.6 secs Computing kpt #: 276 total cpu time spent up to now is 238.2 secs Computing kpt #: 277 total cpu time spent up to now is 238.9 secs Computing kpt #: 278 total cpu time spent up to now is 239.9 secs Computing kpt #: 279 total cpu time spent up to now is 240.6 secs Computing kpt #: 280 total cpu time spent up to now is 241.6 secs Computing kpt #: 281 total cpu time spent up to now is 242.9 secs Computing kpt #: 282 total cpu time spent up to now is 243.8 secs Computing kpt #: 283 total cpu time spent up to now is 244.6 secs Computing kpt #: 284 total cpu time spent up to now is 245.4 secs Computing kpt #: 285 total cpu time spent up to now is 246.2 secs Computing kpt #: 286 total cpu time spent up to now is 247.1 secs Computing kpt #: 287 total cpu time spent up to now is 248.2 secs Computing kpt #: 288 total cpu time spent up to now is 249.2 secs Computing kpt #: 289 total cpu time spent up to now is 250.0 secs Computing kpt #: 290 total cpu time spent up to now is 250.7 secs Computing kpt #: 291 total cpu time spent up to now is 251.4 secs Computing kpt #: 292 total cpu time spent up to now is 252.2 secs Computing kpt #: 293 total cpu time spent up to now is 253.2 secs Computing kpt #: 294 total cpu time spent up to now is 254.6 secs Computing kpt #: 295 total cpu time spent up to now is 255.4 secs Computing kpt #: 296 total cpu time spent up to now is 256.6 secs Computing kpt #: 297 total cpu time spent up to now is 257.3 secs Computing kpt #: 298 total cpu time spent up to now is 257.9 secs Computing kpt #: 299 total cpu time spent up to now is 258.6 secs Computing kpt #: 300 total cpu time spent up to now is 259.8 secs Computing kpt #: 301 total cpu time spent up to now is 260.6 secs Computing kpt #: 302 total cpu time spent up to now is 261.2 secs Computing kpt #: 303 total cpu time spent up to now is 261.8 secs Computing kpt #: 304 total cpu time spent up to now is 262.4 secs Computing kpt #: 305 total cpu time spent up to now is 263.0 secs Computing kpt #: 306 total cpu time spent up to now is 263.8 secs Computing kpt #: 307 total cpu time spent up to now is 264.7 secs Computing kpt #: 308 total cpu time spent up to now is 265.4 secs Computing kpt #: 309 total cpu time spent up to now is 266.6 secs Computing kpt #: 310 total cpu time spent up to now is 267.3 secs Computing kpt #: 311 total cpu time spent up to now is 267.9 secs Computing kpt #: 312 total cpu time spent up to now is 268.5 secs Computing kpt #: 313 total cpu time spent up to now is 269.1 secs Computing kpt #: 314 total cpu time spent up to now is 269.8 secs Computing kpt #: 315 total cpu time spent up to now is 270.5 secs Computing kpt #: 316 total cpu time spent up to now is 271.2 secs Computing kpt #: 317 total cpu time spent up to now is 271.8 secs Computing kpt #: 318 total cpu time spent up to now is 272.6 secs Computing kpt #: 319 total cpu time spent up to now is 273.4 secs Computing kpt #: 320 total cpu time spent up to now is 274.4 secs Computing kpt #: 321 total cpu time spent up to now is 275.2 secs Computing kpt #: 322 total cpu time spent up to now is 276.3 secs Computing kpt #: 323 total cpu time spent up to now is 277.0 secs Computing kpt #: 324 total cpu time spent up to now is 277.7 secs Computing kpt #: 325 total cpu time spent up to now is 278.4 secs Computing kpt #: 326 total cpu time spent up to now is 279.1 secs Computing kpt #: 327 total cpu time spent up to now is 279.9 secs Computing kpt #: 328 total cpu time spent up to now is 281.0 secs Computing kpt #: 329 total cpu time spent up to now is 281.8 secs Computing kpt #: 330 total cpu time spent up to now is 282.7 secs Computing kpt #: 331 total cpu time spent up to now is 283.5 secs Computing kpt #: 332 total cpu time spent up to now is 284.2 secs Computing kpt #: 333 total cpu time spent up to now is 285.0 secs Computing kpt #: 334 total cpu time spent up to now is 285.7 secs Computing kpt #: 335 total cpu time spent up to now is 286.4 secs Computing kpt #: 336 total cpu time spent up to now is 287.3 secs Computing kpt #: 337 total cpu time spent up to now is 288.1 secs Computing kpt #: 338 total cpu time spent up to now is 289.0 secs Computing kpt #: 339 total cpu time spent up to now is 289.9 secs Computing kpt #: 340 total cpu time spent up to now is 291.0 secs Computing kpt #: 341 total cpu time spent up to now is 291.7 secs Computing kpt #: 342 total cpu time spent up to now is 292.5 secs Computing kpt #: 343 total cpu time spent up to now is 293.2 secs Computing kpt #: 344 total cpu time spent up to now is 293.9 secs Computing kpt #: 345 total cpu time spent up to now is 294.9 secs Computing kpt #: 346 total cpu time spent up to now is 295.8 secs Computing kpt #: 347 total cpu time spent up to now is 296.6 secs Computing kpt #: 348 total cpu time spent up to now is 297.4 secs Computing kpt #: 349 total cpu time spent up to now is 298.2 secs Computing kpt #: 350 total cpu time spent up to now is 299.2 secs Computing kpt #: 351 total cpu time spent up to now is 299.9 secs Computing kpt #: 352 total cpu time spent up to now is 300.6 secs Computing kpt #: 353 total cpu time spent up to now is 301.3 secs Computing kpt #: 354 total cpu time spent up to now is 302.0 secs Computing kpt #: 355 total cpu time spent up to now is 302.6 secs Computing kpt #: 356 total cpu time spent up to now is 303.6 secs Computing kpt #: 357 total cpu time spent up to now is 304.4 secs Computing kpt #: 358 total cpu time spent up to now is 305.2 secs Computing kpt #: 359 total cpu time spent up to now is 306.0 secs Computing kpt #: 360 total cpu time spent up to now is 306.7 secs Computing kpt #: 361 total cpu time spent up to now is 307.4 secs ethr = 5.00E-11, avg # of iterations = 23.3 total cpu time spent up to now is 307.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0425 -22.0425 -22.0425 -18.6373 -18.6373 -18.6182 -18.6182 -18.6182 -18.6182 -5.6450 -5.6450 5.8985 5.8985 8.7577 8.7577 8.7577 8.7577 9.8168 9.8168 11.2947 11.2947 11.4625 11.4625 11.4625 11.4625 k = 0.0093-0.0053 0.0076 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0425 -22.0424 -22.0424 -18.6373 -18.6373 -18.6182 -18.6182 -18.6182 -18.6182 -5.6441 -5.6441 5.8946 5.8946 8.7382 8.7382 8.7516 8.7516 9.8359 9.8359 11.2947 11.2947 11.4644 11.4644 11.4719 11.4719 k = 0.0185-0.0107 0.0151 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0425 -22.0424 -22.0424 -18.6372 -18.6372 -18.6182 -18.6182 -18.6181 -18.6181 -5.6415 -5.6415 5.8833 5.8833 8.6835 8.6835 8.7334 8.7334 9.8891 9.8891 11.2943 11.2943 11.4713 11.4713 11.4988 11.4988 k = 0.0278-0.0160 0.0227 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0425 -22.0424 -22.0424 -18.6372 -18.6372 -18.6182 -18.6182 -18.6181 -18.6181 -5.6372 -5.6372 5.8644 5.8644 8.6024 8.6024 8.7038 8.7038 9.9677 9.9677 11.2929 11.2929 11.4854 11.4854 11.5415 11.5415 k = 0.0370-0.0214 0.0302 ( 4481 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0425 -22.0423 -22.0423 -18.6371 -18.6371 -18.6182 -18.6182 -18.6180 -18.6180 -5.6313 -5.6313 5.8383 5.8383 8.5034 8.5034 8.6637 8.6637 10.0627 10.0627 11.2886 11.2886 11.5094 11.5094 11.5979 11.5979 k = 0.0463-0.0267 0.0378 ( 4473 PWs) bands (ev): -93.0535 -93.0535 -22.0424 -22.0424 -22.0423 -22.0423 -18.6370 -18.6370 -18.6182 -18.6182 -18.6179 -18.6179 -5.6236 -5.6236 5.8053 5.8053 8.3930 8.3930 8.6142 8.6142 10.1673 10.1673 11.2803 11.2803 11.5455 11.5455 11.6663 11.6663 k = 0.0556-0.0321 0.0454 ( 4465 PWs) bands (ev): -93.0535 -93.0535 -22.0424 -22.0424 -22.0422 -22.0422 -18.6369 -18.6369 -18.6182 -18.6182 -18.6179 -18.6179 -5.6142 -5.6142 5.7656 5.7656 8.2756 8.2756 8.5565 8.5565 10.2764 10.2764 11.2681 11.2681 11.5942 11.5942 11.7451 11.7451 k = 0.0648-0.0374 0.0529 ( 4465 PWs) bands (ev): -93.0535 -93.0535 -22.0424 -22.0424 -22.0421 -22.0421 -18.6367 -18.6367 -18.6181 -18.6181 -18.6178 -18.6178 -5.6031 -5.6031 5.7196 5.7196 8.1539 8.1539 8.4919 8.4919 10.3860 10.3860 11.2531 11.2531 11.6549 11.6549 11.8331 11.8331 k = 0.0741-0.0428 0.0605 ( 4465 PWs) bands (ev): -93.0535 -93.0535 -22.0423 -22.0423 -22.0420 -22.0420 -18.6366 -18.6366 -18.6181 -18.6181 -18.6177 -18.6177 -5.5904 -5.5904 5.6677 5.6677 8.0299 8.0299 8.4215 8.4215 10.4928 10.4928 11.2375 11.2375 11.7265 11.7265 11.9291 11.9291 k = 0.0833-0.0481 0.0680 ( 4465 PWs) bands (ev): -93.0535 -93.0535 -22.0423 -22.0423 -22.0419 -22.0419 -18.6364 -18.6364 -18.6180 -18.6180 -18.6176 -18.6176 -5.5761 -5.5761 5.6105 5.6105 7.9049 7.9049 8.3465 8.3465 10.5928 10.5928 11.2244 11.2244 11.8077 11.8077 12.0321 12.0321 k = 0.0926-0.0535 0.0756 ( 4457 PWs) bands (ev): -93.0535 -93.0535 -22.0422 -22.0422 -22.0418 -22.0418 -18.6362 -18.6362 -18.6179 -18.6179 -18.6174 -18.6174 -5.5602 -5.5602 5.5482 5.5482 7.7798 7.7798 8.2677 8.2677 10.6808 10.6808 11.2188 11.2188 11.8972 11.8972 12.1412 12.1412 k = 0.1019-0.0588 0.0832 ( 4460 PWs) bands (ev): -93.0535 -93.0535 -22.0421 -22.0421 -22.0417 -22.0417 -18.6360 -18.6360 -18.6179 -18.6179 -18.6173 -18.6173 -5.5427 -5.5427 5.4813 5.4813 7.6552 7.6552 8.1861 8.1861 10.7495 10.7495 11.2275 11.2275 11.9934 11.9934 12.2556 12.2556 k = 0.1111-0.0642 0.0907 ( 4464 PWs) bands (ev): -93.0535 -93.0535 -22.0421 -22.0421 -22.0416 -22.0416 -18.6357 -18.6357 -18.6178 -18.6178 -18.6172 -18.6172 -5.5237 -5.5237 5.4102 5.4102 7.5316 7.5316 8.1023 8.1023 10.7919 10.7919 11.2574 11.2574 12.0949 12.0949 12.3745 12.3745 k = 0.1204-0.0695 0.0983 ( 4472 PWs) bands (ev): -93.0535 -93.0535 -22.0420 -22.0420 -22.0414 -22.0414 -18.6355 -18.6355 -18.6177 -18.6177 -18.6170 -18.6170 -5.5031 -5.5031 5.3354 5.3354 7.4094 7.4095 8.0170 8.0170 10.8065 10.8065 11.3098 11.3098 12.2000 12.2000 12.4975 12.4975 k = 0.1296-0.0748 0.1058 ( 4464 PWs) bands (ev): -93.0535 -93.0535 -22.0419 -22.0419 -22.0413 -22.0413 -18.6353 -18.6353 -18.6176 -18.6176 -18.6168 -18.6168 -5.4811 -5.4811 5.2573 5.2573 7.2891 7.2891 7.9308 7.9308 10.7989 10.7989 11.3789 11.3789 12.3072 12.3072 12.6239 12.6239 k = 0.1389-0.0802 0.1134 ( 4464 PWs) bands (ev): -93.0535 -93.0535 -22.0418 -22.0418 -22.0411 -22.0411 -18.6350 -18.6350 -18.6175 -18.6175 -18.6167 -18.6167 -5.4576 -5.4576 5.1762 5.1762 7.1707 7.1707 7.8441 7.8441 10.7766 10.7766 11.4564 11.4564 12.4150 12.4150 12.7533 12.7533 k = 0.1481-0.0855 0.1210 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0417 -22.0417 -22.0410 -22.0410 -18.6347 -18.6347 -18.6173 -18.6173 -18.6165 -18.6165 -5.4327 -5.4327 5.0924 5.0924 7.0545 7.0545 7.7573 7.7573 10.7452 10.7452 11.5362 11.5362 12.5218 12.5218 12.8854 12.8854 k = 0.1574-0.0909 0.1285 ( 4460 PWs) bands (ev): -93.0535 -93.0535 -22.0417 -22.0417 -22.0408 -22.0408 -18.6344 -18.6344 -18.6172 -18.6172 -18.6163 -18.6163 -5.4065 -5.4065 5.0064 5.0064 6.9407 6.9407 7.6707 7.6707 10.7081 10.7081 11.6136 11.6136 12.6266 12.6266 13.0197 13.0197 k = 0.1667-0.0962 0.1361 ( 4460 PWs) bands (ev): -93.0535 -93.0535 -22.0416 -22.0416 -22.0406 -22.0406 -18.6342 -18.6342 -18.6171 -18.6171 -18.6160 -18.6160 -5.3790 -5.3790 4.9185 4.9185 6.8294 6.8294 7.5847 7.5847 10.6674 10.6674 11.6852 11.6852 12.7285 12.7285 13.1560 13.1560 k = 0.1759-0.1016 0.1436 ( 4460 PWs) bands (ev): -93.0535 -93.0535 -22.0415 -22.0415 -22.0404 -22.0404 -18.6339 -18.6339 -18.6170 -18.6170 -18.6158 -18.6158 -5.3502 -5.3502 4.8288 4.8288 6.7207 6.7207 7.4995 7.4995 10.6244 10.6244 11.7479 11.7479 12.8273 12.8273 13.2940 13.2940 k = 0.1852-0.1069 0.1512 ( 4460 PWs) bands (ev): -93.0535 -93.0535 -22.0414 -22.0414 -22.0403 -22.0403 -18.6336 -18.6336 -18.6168 -18.6168 -18.6155 -18.6155 -5.3203 -5.3203 4.7379 4.7379 6.6147 6.6147 7.4154 7.4154 10.5799 10.5799 11.7992 11.7992 12.9234 12.9234 13.4334 13.4334 k = 0.1944-0.1123 0.1588 ( 4460 PWs) bands (ev): -93.0535 -93.0535 -22.0413 -22.0413 -22.0401 -22.0401 -18.6333 -18.6333 -18.6167 -18.6167 -18.6153 -18.6153 -5.2892 -5.2892 4.6458 4.6458 6.5116 6.5116 7.3324 7.3324 10.5345 10.5345 11.8369 11.8369 13.0179 13.0179 13.5740 13.5740 k = 0.2037-0.1176 0.1663 ( 4460 PWs) bands (ev): -93.0535 -93.0535 -22.0412 -22.0412 -22.0399 -22.0399 -18.6330 -18.6330 -18.6166 -18.6166 -18.6150 -18.6150 -5.2571 -5.2571 4.5529 4.5529 6.4113 6.4113 7.2509 7.2509 10.4887 10.4887 11.8593 11.8593 13.1122 13.1122 13.7157 13.7157 k = 0.2130-0.1230 0.1739 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0410 -22.0397 -22.0397 -18.6327 -18.6327 -18.6164 -18.6164 -18.6147 -18.6147 -5.2240 -5.2240 4.4594 4.4595 6.3140 6.3140 7.1710 7.1710 10.4427 10.4427 11.8657 11.8657 13.2079 13.2079 13.8583 13.8583 k = 0.2222-0.1283 0.1814 ( 4476 PWs) bands (ev): -93.0535 -93.0535 -22.0409 -22.0409 -22.0395 -22.0395 -18.6325 -18.6325 -18.6163 -18.6163 -18.6144 -18.6144 -5.1901 -5.1901 4.3657 4.3657 6.2196 6.2196 7.0927 7.0927 10.3968 10.3968 11.8562 11.8562 13.3062 13.3062 14.0016 14.0016 k = 0.2315-0.1336 0.1890 ( 4472 PWs) bands (ev): -93.0535 -93.0535 -22.0408 -22.0408 -22.0393 -22.0393 -18.6322 -18.6322 -18.6162 -18.6162 -18.6141 -18.6141 -5.1553 -5.1553 4.2718 4.2718 6.1283 6.1283 7.0162 7.0162 10.3512 10.3512 11.8323 11.8323 13.4080 13.4080 14.1455 14.1455 k = 0.2407-0.1390 0.1966 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0407 -22.0407 -22.0391 -22.0391 -18.6319 -18.6319 -18.6160 -18.6160 -18.6138 -18.6138 -5.1198 -5.1198 4.1782 4.1782 6.0401 6.0401 6.9417 6.9417 10.3060 10.3060 11.7957 11.7957 13.5136 13.5136 14.2899 14.2899 k = 0.2500-0.1443 0.2041 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0406 -22.0406 -22.0389 -22.0389 -18.6316 -18.6316 -18.6159 -18.6159 -18.6134 -18.6134 -5.0837 -5.0837 4.0849 4.0849 5.9549 5.9550 6.8691 6.8691 10.2615 10.2615 11.7484 11.7484 13.6230 13.6230 14.4345 14.4345 k = 0.2593-0.1497 0.2117 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0405 -22.0405 -22.0387 -22.0387 -18.6314 -18.6314 -18.6157 -18.6157 -18.6131 -18.6131 -5.0470 -5.0470 3.9922 3.9922 5.8728 5.8728 6.7987 6.7987 10.2177 10.2177 11.6924 11.6924 13.7358 13.7358 14.5794 14.5794 k = 0.2685-0.1550 0.2192 ( 4460 PWs) bands (ev): -93.0535 -93.0535 -22.0404 -22.0404 -22.0385 -22.0385 -18.6311 -18.6311 -18.6156 -18.6156 -18.6127 -18.6127 -5.0100 -5.0100 3.9004 3.9004 5.7938 5.7938 6.7304 6.7304 10.1746 10.1746 11.6300 11.6300 13.8517 13.8517 14.7243 14.7243 k = 0.2778-0.1604 0.2268 ( 4460 PWs) bands (ev): -93.0535 -93.0535 -22.0403 -22.0403 -22.0383 -22.0383 -18.6309 -18.6309 -18.6155 -18.6155 -18.6124 -18.6124 -4.9726 -4.9726 3.8096 3.8096 5.7180 5.7180 6.6644 6.6644 10.1326 10.1326 11.5630 11.5630 13.9701 13.9701 14.8692 14.8692 k = 0.2870-0.1657 0.2344 ( 4468 PWs) bands (ev): -93.0535 -93.0535 -22.0402 -22.0402 -22.0381 -22.0381 -18.6307 -18.6307 -18.6153 -18.6153 -18.6120 -18.6120 -4.9351 -4.9351 3.7201 3.7201 5.6452 5.6452 6.6007 6.6007 10.0914 10.0914 11.4930 11.4930 14.0906 14.0906 15.0139 15.0139 k = 0.2963-0.1711 0.2419 ( 4468 PWs) bands (ev): -93.0535 -93.0535 -22.0401 -22.0401 -22.0379 -22.0379 -18.6305 -18.6305 -18.6152 -18.6152 -18.6116 -18.6116 -4.8975 -4.8975 3.6322 3.6322 5.5756 5.5756 6.5393 6.5393 10.0514 10.0514 11.4213 11.4213 14.2126 14.2126 15.1583 15.1583 k = 0.3056-0.1764 0.2495 ( 4452 PWs) bands (ev): -93.0535 -93.0535 -22.0399 -22.0399 -22.0377 -22.0377 -18.6303 -18.6303 -18.6151 -18.6151 -18.6113 -18.6113 -4.8600 -4.8600 3.5460 3.5460 5.5092 5.5092 6.4804 6.4804 10.0125 10.0125 11.3491 11.3491 14.3356 14.3356 15.3022 15.3022 k = 0.3148-0.1818 0.2570 ( 4448 PWs) bands (ev): -93.0535 -93.0535 -22.0398 -22.0398 -22.0375 -22.0375 -18.6301 -18.6301 -18.6150 -18.6150 -18.6109 -18.6109 -4.8227 -4.8227 3.4618 3.4618 5.4458 5.4458 6.4240 6.4240 9.9747 9.9747 11.2772 11.2772 14.4593 14.4593 15.4456 15.4456 k = 0.3241-0.1871 0.2646 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0397 -22.0397 -22.0373 -22.0373 -18.6299 -18.6299 -18.6148 -18.6148 -18.6105 -18.6105 -4.7858 -4.7858 3.3797 3.3797 5.3855 5.3855 6.3700 6.3700 9.9382 9.9382 11.2064 11.2064 14.5832 14.5832 15.5882 15.5882 k = 0.3333-0.1925 0.2722 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0396 -22.0396 -22.0371 -22.0371 -18.6297 -18.6297 -18.6147 -18.6147 -18.6102 -18.6102 -4.7494 -4.7494 3.3001 3.3001 5.3284 5.3284 6.3186 6.3186 9.9030 9.9030 11.1374 11.1374 14.7069 14.7069 15.7298 15.7298 k = 0.3426-0.1978 0.2797 ( 4448 PWs) bands (ev): -93.0535 -93.0535 -22.0395 -22.0395 -22.0370 -22.0370 -18.6295 -18.6295 -18.6146 -18.6146 -18.6098 -18.6098 -4.7136 -4.7136 3.2231 3.2231 5.2744 5.2744 6.2698 6.2698 9.8692 9.8692 11.0707 11.0707 14.8300 14.8300 15.8701 15.8701 k = 0.3519-0.2031 0.2873 ( 4448 PWs) bands (ev): -93.0535 -93.0535 -22.0395 -22.0395 -22.0368 -22.0368 -18.6294 -18.6294 -18.6145 -18.6145 -18.6095 -18.6095 -4.6787 -4.6787 3.1489 3.1489 5.2235 5.2235 6.2237 6.2237 9.8368 9.8368 11.0066 11.0066 14.9519 14.9519 16.0090 16.0090 k = 0.3611-0.2085 0.2948 ( 4448 PWs) bands (ev): -93.0535 -93.0535 -22.0394 -22.0394 -22.0366 -22.0366 -18.6293 -18.6293 -18.6144 -18.6144 -18.6091 -18.6091 -4.6448 -4.6448 3.0778 3.0778 5.1757 5.1757 6.1802 6.1802 9.8059 9.8059 10.9455 10.9455 15.0723 15.0723 16.1461 16.1461 k = 0.3704-0.2138 0.3024 ( 4436 PWs) bands (ev): -93.0535 -93.0535 -22.0393 -22.0393 -22.0365 -22.0365 -18.6291 -18.6291 -18.6143 -18.6143 -18.6088 -18.6088 -4.6120 -4.6120 3.0101 3.0101 5.1311 5.1311 6.1393 6.1393 9.7765 9.7765 10.8878 10.8878 15.1906 15.1906 16.2810 16.2810 k = 0.3796-0.2192 0.3100 ( 4436 PWs) bands (ev): -93.0535 -93.0535 -22.0392 -22.0392 -22.0363 -22.0363 -18.6290 -18.6290 -18.6142 -18.6142 -18.6085 -18.6085 -4.5805 -4.5805 2.9458 2.9458 5.0895 5.0895 6.1012 6.1012 9.7487 9.7487 10.8335 10.8335 15.3063 15.3063 16.4132 16.4132 k = 0.3889-0.2245 0.3175 ( 4444 PWs) bands (ev): -93.0535 -93.0535 -22.0391 -22.0391 -22.0362 -22.0362 -18.6289 -18.6289 -18.6141 -18.6141 -18.6082 -18.6082 -4.5505 -4.5505 2.8852 2.8852 5.0510 5.0510 6.0658 6.0658 9.7225 9.7225 10.7829 10.7829 15.4188 15.4188 16.5422 16.5422 k = 0.3981-0.2299 0.3251 ( 4444 PWs) bands (ev): -93.0535 -93.0535 -22.0391 -22.0391 -22.0361 -22.0361 -18.6288 -18.6288 -18.6141 -18.6141 -18.6079 -18.6079 -4.5222 -4.5222 2.8286 2.8286 5.0156 5.0156 6.0332 6.0332 9.6982 9.6982 10.7361 10.7361 15.5274 15.5274 16.6673 16.6673 k = 0.4074-0.2352 0.3326 ( 4444 PWs) bands (ev): -93.0535 -93.0535 -22.0390 -22.0390 -22.0360 -22.0360 -18.6287 -18.6287 -18.6140 -18.6140 -18.6077 -18.6077 -4.4957 -4.4957 2.7762 2.7762 4.9832 4.9832 6.0033 6.0033 9.6756 9.6756 10.6933 10.6933 15.6314 15.6314 16.7879 16.7879 k = 0.4167-0.2406 0.3402 ( 4448 PWs) bands (ev): -93.0535 -93.0535 -22.0389 -22.0389 -22.0359 -22.0359 -18.6286 -18.6286 -18.6139 -18.6139 -18.6074 -18.6074 -4.4711 -4.4711 2.7280 2.7280 4.9540 4.9540 5.9763 5.9763 9.6549 9.6549 10.6544 10.6544 15.7300 15.7300 16.9030 16.9030 k = 0.4259-0.2459 0.3478 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0389 -22.0389 -22.0358 -22.0358 -18.6285 -18.6285 -18.6139 -18.6139 -18.6072 -18.6072 -4.4487 -4.4487 2.6844 2.6844 4.9279 4.9279 5.9520 5.9520 9.6361 9.6361 10.6196 10.6196 15.8223 15.8223 17.0116 17.0116 k = 0.4352-0.2513 0.3553 ( 4436 PWs) bands (ev): -93.0535 -93.0535 -22.0388 -22.0388 -22.0357 -22.0357 -18.6285 -18.6285 -18.6138 -18.6138 -18.6070 -18.6070 -4.4285 -4.4285 2.6455 2.6455 4.9048 4.9048 5.9306 5.9306 9.6194 9.6194 10.5888 10.5888 15.9072 15.9072 17.1125 17.1125 k = 0.4444-0.2566 0.3629 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0388 -22.0388 -22.0356 -22.0356 -18.6284 -18.6284 -18.6138 -18.6138 -18.6069 -18.6069 -4.4107 -4.4107 2.6115 2.6115 4.8848 4.8848 5.9120 5.9120 9.6047 9.6047 10.5622 10.5622 15.9839 15.9839 17.2043 17.2043 k = 0.4537-0.2619 0.3704 ( 4424 PWs) bands (ev): -93.0535 -93.0535 -22.0388 -22.0388 -22.0355 -22.0355 -18.6284 -18.6284 -18.6137 -18.6137 -18.6067 -18.6067 -4.3955 -4.3955 2.5824 2.5824 4.8679 4.8679 5.8962 5.8962 9.5922 9.5922 10.5397 10.5397 16.0511 16.0511 17.2857 17.2857 k = 0.4630-0.2673 0.3780 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0387 -22.0355 -22.0355 -18.6283 -18.6283 -18.6137 -18.6137 -18.6066 -18.6066 -4.3828 -4.3828 2.5584 2.5584 4.8541 4.8541 5.8833 5.8833 9.5819 9.5819 10.5212 10.5212 16.1080 16.1080 17.3551 17.3551 k = 0.4722-0.2726 0.3856 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0387 -22.0354 -22.0354 -18.6283 -18.6283 -18.6137 -18.6137 -18.6065 -18.6065 -4.3729 -4.3729 2.5396 2.5396 4.8433 4.8433 5.8733 5.8733 9.5738 9.5738 10.5068 10.5068 16.1534 16.1534 17.4110 17.4110 k = 0.4815-0.2780 0.3931 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0387 -22.0354 -22.0354 -18.6283 -18.6283 -18.6136 -18.6136 -18.6064 -18.6064 -4.3658 -4.3658 2.5262 2.5262 4.8357 4.8357 5.8661 5.8661 9.5680 9.5680 10.4965 10.4965 16.1866 16.1866 17.4521 17.4521 k = 0.4907-0.2833 0.4007 ( 4444 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0387 -22.0354 -22.0354 -18.6283 -18.6283 -18.6136 -18.6136 -18.6064 -18.6064 -4.3615 -4.3615 2.5180 2.5180 4.8310 4.8310 5.8618 5.8618 9.5645 9.5645 10.4904 10.4904 16.2068 16.2068 17.4773 17.4773 k = 0.5000-0.2887 0.4082 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0387 -22.0354 -22.0354 -18.6282 -18.6282 -18.6136 -18.6136 -18.6064 -18.6064 -4.3600 -4.3600 2.5153 2.5153 4.8295 4.8295 5.8604 5.8604 9.5634 9.5634 10.4882 10.4882 16.2135 16.2135 17.4857 17.4857 k = 0.5000-0.2887 0.4082 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0387 -22.0354 -22.0354 -18.6282 -18.6282 -18.6136 -18.6136 -18.6064 -18.6064 -4.3600 -4.3600 2.5153 2.5153 4.8295 4.8295 5.8604 5.8604 9.5634 9.5634 10.4882 10.4882 16.2135 16.2135 17.4857 17.4857 k = 0.5000-0.2780 0.4158 ( 4448 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0387 -22.0354 -22.0354 -18.6283 -18.6282 -18.6137 -18.6136 -18.6064 -18.6063 -4.3600 -4.3600 2.5069 2.5255 4.8090 4.8462 5.8568 5.8578 9.5688 9.5697 10.4822 10.5055 16.1845 16.2305 17.4697 17.4789 k = 0.5000-0.2673 0.4234 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0386 -22.0354 -22.0353 -18.6284 -18.6281 -18.6137 -18.6135 -18.6065 -18.6063 -4.3598 -4.3598 2.5001 2.5375 4.7848 4.8592 5.8472 5.8492 9.5859 9.5875 10.4874 10.5337 16.1438 16.2351 17.4317 17.4499 k = 0.5000-0.2566 0.4309 ( 4428 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0386 -22.0355 -22.0353 -18.6284 -18.6279 -18.6137 -18.6135 -18.6066 -18.6063 -4.3596 -4.3596 2.4951 2.5513 4.7570 4.8685 5.8317 5.8348 9.6147 9.6167 10.5039 10.5726 16.0917 16.2265 17.3734 17.4009 k = 0.5000-0.2459 0.4385 ( 4424 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0386 -22.0355 -22.0353 -18.6284 -18.6278 -18.6138 -18.6134 -18.6067 -18.6064 -4.3593 -4.3593 2.4916 2.5670 4.7257 4.8744 5.8105 5.8150 9.6549 9.6569 10.5315 10.6218 16.0284 16.2044 17.2970 17.3343 k = 0.5000-0.2352 0.4460 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0385 -22.0356 -22.0353 -18.6284 -18.6277 -18.6138 -18.6134 -18.6069 -18.6064 -4.3589 -4.3589 2.4896 2.5844 4.6911 4.8770 5.7840 5.7903 9.7061 9.7077 10.5700 10.6809 15.9543 16.1678 17.2044 17.2529 k = 0.5000-0.2245 0.4536 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0385 -22.0356 -22.0353 -18.6284 -18.6275 -18.6138 -18.6133 -18.6070 -18.6065 -4.3584 -4.3584 2.4890 2.6037 4.6534 4.8767 5.7529 5.7612 9.7681 9.7686 10.6193 10.7495 15.8695 16.1163 17.0975 17.1587 k = 0.5000-0.2138 0.4612 ( 4418 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0385 -22.0356 -22.0353 -18.6283 -18.6273 -18.6139 -18.6132 -18.6072 -18.6066 -4.3579 -4.3579 2.4898 2.6249 4.6128 4.8738 5.7174 5.7285 9.8390 9.8403 10.6789 10.8272 15.7745 16.0493 16.9777 17.0535 k = 0.5000-0.2031 0.4687 ( 4422 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0384 -22.0357 -22.0353 -18.6283 -18.6271 -18.6139 -18.6131 -18.6074 -18.6067 -4.3573 -4.3573 2.4919 2.6478 4.5697 4.8686 5.6783 5.6926 9.9185 9.9222 10.7484 10.9134 15.6697 15.9666 16.8464 16.9387 k = 0.5000-0.1925 0.4763 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0384 -22.0357 -22.0353 -18.6283 -18.6269 -18.6139 -18.6131 -18.6076 -18.6068 -4.3566 -4.3566 2.4951 2.6727 4.5243 4.8616 5.6362 5.6544 10.0066 10.0133 10.8274 11.0076 15.5554 15.8684 16.7050 16.8151 k = 0.5000-0.1818 0.4838 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0383 -22.0358 -22.0353 -18.6282 -18.6267 -18.6139 -18.6130 -18.6078 -18.6069 -4.3559 -4.3559 2.4994 2.6993 4.4768 4.8531 5.5915 5.6145 10.1027 10.1130 10.9154 11.1094 15.4325 15.7553 16.5547 16.6835 k = 0.5000-0.1711 0.4914 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0383 -22.0359 -22.0353 -18.6281 -18.6265 -18.6139 -18.6129 -18.6081 -18.6071 -4.3552 -4.3552 2.5046 2.7276 4.4276 4.8437 5.5448 5.5735 10.2064 10.2209 11.0119 11.2183 15.3014 15.6283 16.3967 16.5443 k = 0.5000-0.1604 0.4990 ( 4428 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0382 -22.0359 -22.0353 -18.6280 -18.6262 -18.6139 -18.6128 -18.6083 -18.6072 -4.3544 -4.3544 2.5106 2.7577 4.3769 4.8338 5.4968 5.5320 10.3172 10.3365 11.1161 11.3338 15.1628 15.4889 16.2320 16.3981 k = 0.5000-0.1497 0.5065 ( 4428 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0382 -22.0360 -22.0353 -18.6279 -18.6260 -18.6139 -18.6127 -18.6086 -18.6074 -4.3536 -4.3536 2.5172 2.7894 4.3250 4.8237 5.4479 5.4907 10.4347 10.4592 11.2277 11.4554 15.0176 15.3385 16.0619 16.2455 k = 0.5000-0.1390 0.5141 ( 4428 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0381 -22.0361 -22.0353 -18.6278 -18.6257 -18.6139 -18.6126 -18.6089 -18.6076 -4.3528 -4.3528 2.5244 2.8227 4.2722 4.8140 5.3986 5.4501 10.5584 10.5885 11.3461 11.5827 14.8664 15.1787 15.8873 16.0870 k = 0.5000-0.1283 0.5217 ( 4428 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0380 -22.0361 -22.0353 -18.6277 -18.6255 -18.6138 -18.6125 -18.6092 -18.6078 -4.3520 -4.3520 2.5320 2.8574 4.2187 4.8049 5.3493 5.4106 10.6878 10.7241 11.4706 11.7152 14.7102 15.0111 15.7092 15.9234 k = 0.5000-0.1176 0.5292 ( 4436 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0380 -22.0362 -22.0353 -18.6277 -18.6253 -18.6138 -18.6124 -18.6095 -18.6080 -4.3512 -4.3512 2.5397 2.8935 4.1648 4.7968 5.3007 5.3728 10.8227 10.8655 11.6006 11.8523 14.5495 14.8373 15.5285 15.7558 k = 0.5000-0.1069 0.5368 ( 4428 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0379 -22.0363 -22.0353 -18.6276 -18.6250 -18.6138 -18.6123 -18.6098 -18.6082 -4.3505 -4.3505 2.5476 2.9307 4.1109 4.7901 5.2529 5.3370 10.9626 11.0122 11.7356 11.9937 14.3854 14.6584 15.3461 15.5849 k = 0.5000-0.0962 0.5443 ( 4428 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0378 -22.0364 -22.0354 -18.6275 -18.6248 -18.6137 -18.6121 -18.6101 -18.6084 -4.3498 -4.3498 2.5553 2.9688 4.0573 4.7851 5.2066 5.3036 11.1072 11.1638 11.8748 12.1388 14.2186 14.4758 15.1627 15.4118 k = 0.5000-0.0855 0.5519 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0378 -22.0364 -22.0354 -18.6274 -18.6245 -18.6136 -18.6120 -18.6104 -18.6086 -4.3491 -4.3491 2.5627 3.0076 4.0044 4.7821 5.1619 5.2730 11.2559 11.3198 12.0172 12.2868 14.0500 14.2906 14.9793 15.2375 k = 0.5000-0.0748 0.5595 ( 4442 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0377 -22.0365 -22.0354 -18.6273 -18.6243 -18.6136 -18.6119 -18.6107 -18.6089 -4.3485 -4.3485 2.5697 3.0466 3.9526 4.7811 5.1194 5.2453 11.4084 11.4797 12.1615 12.4370 13.8810 14.1038 14.7968 15.0632 k = 0.5000-0.0642 0.5670 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0376 -22.0366 -22.0354 -18.6272 -18.6241 -18.6135 -18.6117 -18.6110 -18.6091 -4.3479 -4.3479 2.5761 3.0853 3.9028 4.7824 5.0793 5.2209 11.5643 11.6430 12.3060 12.5883 13.7132 13.9166 14.6162 14.8903 k = 0.5000-0.0535 0.5746 ( 4422 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0375 -22.0367 -22.0354 -18.6271 -18.6240 -18.6133 -18.6116 -18.6112 -18.6093 -4.3475 -4.3474 2.5819 3.1228 3.8557 4.7860 5.0422 5.1999 11.7230 11.8088 12.4472 12.7391 13.5493 13.7303 14.4391 14.7207 k = 0.5000-0.0428 0.5821 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0375 -22.0367 -22.0354 -18.6271 -18.6238 -18.6132 -18.6115 -18.6114 -18.6095 -4.3471 -4.3470 2.5867 3.1581 3.8124 4.7916 5.0086 5.1825 11.8838 11.9757 12.5777 12.8865 13.3955 13.5467 14.2676 14.5571 k = 0.5000-0.0321 0.5897 ( 4418 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0374 -22.0368 -22.0354 -18.6270 -18.6237 -18.6131 -18.6118 -18.6112 -18.6097 -4.3468 -4.3467 2.5907 3.1896 3.7748 4.7989 4.9791 5.1688 12.0458 12.1414 12.6796 13.0247 13.2670 13.3696 14.1057 14.4043 k = 0.5000-0.0214 0.5973 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0373 -22.0369 -22.0354 -18.6270 -18.6236 -18.6129 -18.6120 -18.6111 -18.6099 -4.3465 -4.3465 2.5935 3.2150 3.7448 4.8069 4.9552 5.1590 12.2075 12.3002 12.7125 13.1277 13.1978 13.2224 13.9611 14.2709 k = 0.5000-0.0107 0.6048 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0372 -22.0369 -22.0354 -18.6270 -18.6236 -18.6127 -18.6123 -18.6110 -18.6100 -4.3464 -4.3464 2.5952 3.2318 3.7253 4.8137 4.9388 5.1531 12.3658 12.4354 12.6476 13.0448 13.2028 13.2562 13.8510 14.1734 k = 0.5000 0.0000 0.6124 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0372 -22.0370 -22.0354 -18.6270 -18.6236 -18.6126 -18.6124 -18.6110 -18.6100 -4.3463 -4.3463 2.5958 3.2378 3.7185 4.8164 4.9328 5.1511 12.4951 12.4973 12.5419 12.9837 13.2194 13.2888 13.8071 14.1362 k = 0.5000 0.0000 0.6124 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0372 -22.0370 -22.0354 -18.6270 -18.6236 -18.6126 -18.6124 -18.6110 -18.6100 -4.3463 -4.3463 2.5958 3.2378 3.7185 4.8164 4.9328 5.1511 12.4951 12.4973 12.5419 12.9837 13.2194 13.2888 13.8071 14.1362 k = 0.4938 0.0108 0.6124 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0372 -22.0370 -22.0354 -18.6270 -18.6236 -18.6127 -18.6123 -18.6110 -18.6100 -4.3466 -4.3466 2.5956 3.2349 3.7211 4.8122 4.9382 5.1567 12.4024 12.4651 12.6152 13.0124 13.2159 13.2789 13.8288 14.1581 k = 0.4875 0.0217 0.6124 ( 4416 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0373 -22.0369 -22.0354 -18.6270 -18.6236 -18.6128 -18.6122 -18.6110 -18.6099 -4.3475 -4.3475 2.5948 3.2270 3.7282 4.8001 4.9542 5.1735 12.2661 12.3807 12.6947 13.0866 13.1980 13.2708 13.8881 14.2147 k = 0.4813 0.0325 0.6124 ( 4429 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0373 -22.0369 -22.0354 -18.6270 -18.6237 -18.6130 -18.6121 -18.6110 -18.6098 -4.3488 -4.3488 2.5933 3.2150 3.7378 4.7824 4.9792 5.2007 12.1134 12.2651 12.7539 13.1653 13.1834 13.2905 13.9722 14.2941 k = 0.4750 0.0433 0.6124 ( 4431 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0374 -22.0368 -22.0354 -18.6270 -18.6237 -18.6131 -18.6120 -18.6111 -18.6097 -4.3506 -4.3506 2.5913 3.2003 3.7485 4.7615 5.0117 5.2368 11.9523 12.1306 12.7856 13.1399 13.2686 13.3553 14.0715 14.3884 k = 0.4688 0.0541 0.6124 ( 4431 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0375 -22.0368 -22.0354 -18.6270 -18.6238 -18.6132 -18.6120 -18.6111 -18.6096 -4.3527 -4.3526 2.5888 3.1838 3.7590 4.7391 5.0512 5.2803 11.7882 11.9843 12.7918 13.1156 13.3494 13.4608 14.1802 14.4923 k = 0.4625 0.0650 0.6124 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0375 -22.0368 -22.0354 -18.6271 -18.6239 -18.6134 -18.6120 -18.6110 -18.6095 -4.3550 -4.3549 2.5858 3.1664 3.7684 4.7163 5.0969 5.3295 11.6244 11.8313 12.7817 13.0931 13.4396 13.5817 14.2951 14.6026 k = 0.4562 0.0758 0.6124 ( 4429 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0376 -22.0367 -22.0354 -18.6271 -18.6240 -18.6135 -18.6120 -18.6110 -18.6093 -4.3575 -4.3574 2.5825 3.1488 3.7763 4.6938 5.1483 5.3830 11.4634 11.6755 12.7638 13.0715 13.5395 13.7078 14.4140 14.7166 k = 0.4500 0.0866 0.6124 ( 4431 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0377 -22.0367 -22.0353 -18.6271 -18.6241 -18.6136 -18.6121 -18.6109 -18.6092 -4.3600 -4.3600 2.5788 3.1313 3.7824 4.6720 5.2047 5.4394 11.3070 11.5199 12.7432 13.0509 13.6457 13.8357 14.5354 14.8327 k = 0.4437 0.0974 0.6124 ( 4427 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0377 -22.0366 -22.0353 -18.6271 -18.6243 -18.6137 -18.6121 -18.6108 -18.6091 -4.3627 -4.3627 2.5749 3.1145 3.7868 4.6513 5.2650 5.4973 11.1569 11.3668 12.7222 13.0313 13.7552 13.9637 14.6583 14.9491 k = 0.4375 0.1083 0.6124 ( 4425 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0378 -22.0366 -22.0353 -18.6272 -18.6244 -18.6138 -18.6122 -18.6107 -18.6089 -4.3653 -4.3653 2.5710 3.0986 3.7897 4.6320 5.3280 5.5557 11.0144 11.2184 12.7021 13.0130 13.8661 14.0905 14.7816 15.0644 k = 0.4313 0.1191 0.6124 ( 4434 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0379 -22.0366 -22.0353 -18.6272 -18.6245 -18.6139 -18.6122 -18.6106 -18.6088 -4.3678 -4.3678 2.5670 3.0837 3.7912 4.6141 5.3925 5.6130 10.8810 11.0763 12.6834 12.9960 13.9765 14.2148 14.9043 15.1767 k = 0.4250 0.1299 0.6124 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0380 -22.0366 -22.0353 -18.6272 -18.6247 -18.6140 -18.6123 -18.6105 -18.6087 -4.3703 -4.3702 2.5632 3.0701 3.7917 4.5979 5.4572 5.6681 10.7581 10.9421 12.6666 12.9806 14.0852 14.3354 15.0252 15.2842 k = 0.4188 0.1407 0.6124 ( 4437 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0380 -22.0365 -22.0353 -18.6272 -18.6248 -18.6140 -18.6123 -18.6104 -18.6086 -4.3725 -4.3725 2.5595 3.0579 3.7914 4.5834 5.5205 5.7197 10.6468 10.8174 12.6515 12.9668 14.1904 14.4508 15.1432 15.3844 k = 0.4125 0.1516 0.6124 ( 4435 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0381 -22.0365 -22.0352 -18.6272 -18.6249 -18.6141 -18.6124 -18.6103 -18.6086 -4.3745 -4.3745 2.5562 3.0472 3.7906 4.5707 5.5808 5.7665 10.5486 10.7037 12.6385 12.9548 14.2905 14.5592 15.2565 15.4744 k = 0.4062 0.1624 0.6124 ( 4434 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0382 -22.0365 -22.0352 -18.6272 -18.6250 -18.6141 -18.6124 -18.6102 -18.6085 -4.3763 -4.3763 2.5533 3.0380 3.7896 4.5599 5.6367 5.8074 10.4647 10.6024 12.6274 12.9445 14.3832 14.6587 15.3631 15.5512 k = 0.4000 0.1732 0.6124 ( 4430 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0382 -22.0365 -22.0352 -18.6272 -18.6251 -18.6142 -18.6125 -18.6102 -18.6084 -4.3778 -4.3777 2.5508 3.0305 3.7885 4.5510 5.6862 5.8414 10.3961 10.5152 12.6184 12.9361 14.4659 14.7468 15.4599 15.6116 k = 0.3937 0.1840 0.6124 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0383 -22.0365 -22.0352 -18.6272 -18.6252 -18.6142 -18.6125 -18.6101 -18.6084 -4.3790 -4.3789 2.5488 3.0245 3.7874 4.5440 5.7278 5.8678 10.3437 10.4437 12.6114 12.9295 14.5356 14.8207 15.5434 15.6539 k = 0.3875 0.1949 0.6124 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0383 -22.0365 -22.0352 -18.6272 -18.6252 -18.6142 -18.6125 -18.6101 -18.6084 -4.3798 -4.3798 2.5474 3.0203 3.7866 4.5390 5.7594 5.8863 10.3075 10.3897 12.6063 12.9247 14.5888 14.8771 15.6087 15.6791 k = 0.3812 0.2057 0.6124 ( 4428 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0383 -22.0365 -22.0352 -18.6272 -18.6253 -18.6142 -18.6125 -18.6101 -18.6083 -4.3804 -4.3803 2.5465 3.0177 3.7861 4.5360 5.7794 5.8971 10.2870 10.3554 12.6033 12.9219 14.6224 14.9129 15.6508 15.6910 k = 0.3750 0.2165 0.6124 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0383 -22.0364 -22.0352 -18.6272 -18.6253 -18.6142 -18.6125 -18.6101 -18.6083 -4.3805 -4.3805 2.5462 3.0169 3.7859 4.5350 5.7862 5.9007 10.2805 10.3435 12.6023 12.9209 14.6338 14.9252 15.6654 15.6943 k = 0.3750 0.2165 0.6124 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0383 -22.0364 -22.0352 -18.6272 -18.6253 -18.6142 -18.6125 -18.6101 -18.6083 -4.3805 -4.3805 2.5462 3.0169 3.7859 4.5350 5.7862 5.9007 10.2805 10.3435 12.6023 12.9209 14.6338 14.9252 15.6654 15.6943 k = 0.3685 0.2128 0.6018 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0383 -22.0365 -22.0352 -18.6271 -18.6252 -18.6143 -18.6126 -18.6102 -18.6085 -4.3867 -4.3866 2.5518 3.0530 3.7349 4.5145 5.8201 5.9346 10.3236 10.3855 12.7992 13.1169 14.5347 14.8217 15.5639 15.5842 k = 0.3621 0.2090 0.5913 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0383 -22.0366 -22.0352 -18.6270 -18.6251 -18.6144 -18.6127 -18.6103 -18.6086 -4.3939 -4.3938 2.5576 3.0865 3.6921 4.4991 5.8569 5.9711 10.3675 10.4281 12.9945 13.3069 14.4367 14.7215 15.4701 15.4790 k = 0.3556 0.2053 0.5807 ( 4436 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0383 -22.0366 -22.0352 -18.6270 -18.6250 -18.6145 -18.6129 -18.6103 -18.6087 -4.4022 -4.4021 2.5635 3.1159 3.6596 4.4892 5.8962 6.0100 10.4122 10.4713 13.1851 13.4847 14.3403 14.6266 15.3807 15.3878 k = 0.3491 0.2016 0.5701 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0388 -22.0383 -22.0367 -22.0352 -18.6269 -18.6249 -18.6146 -18.6132 -18.6103 -18.6088 -4.4117 -4.4116 2.5698 3.1390 3.6397 4.4849 5.9380 6.0513 10.4576 10.5150 13.3667 13.6409 14.2460 14.5403 15.2916 15.3228 k = 0.3427 0.1978 0.5596 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0388 -22.0383 -22.0368 -22.0352 -18.6269 -18.6249 -18.6147 -18.6134 -18.6103 -18.6089 -4.4225 -4.4223 2.5768 3.1543 3.6345 4.4866 5.9820 6.0948 10.5038 10.5592 13.5328 13.7617 14.1552 14.4672 15.2152 15.2842 k = 0.3362 0.1941 0.5490 ( 4430 PWs) bands (ev): -93.0535 -93.0535 -22.0389 -22.0383 -22.0368 -22.0352 -18.6269 -18.6249 -18.6148 -18.6137 -18.6102 -18.6090 -4.4345 -4.4343 2.5848 3.1612 3.6445 4.4941 6.0281 6.1403 10.5505 10.6037 13.6726 13.8312 14.0713 14.4107 15.1548 15.2836 k = 0.3297 0.1904 0.5385 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0390 -22.0384 -22.0369 -22.0353 -18.6269 -18.6249 -18.6149 -18.6140 -18.6102 -18.6091 -4.4479 -4.4477 2.5940 3.1611 3.6687 4.5075 6.0760 6.1876 10.5978 10.6485 13.7657 13.8430 14.0059 14.3663 15.1125 15.3294 k = 0.3233 0.1866 0.5279 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0391 -22.0384 -22.0369 -22.0353 -18.6269 -18.6249 -18.6151 -18.6144 -18.6101 -18.6091 -4.4626 -4.4624 2.6047 3.1564 3.7049 4.5267 6.1256 6.2368 10.6454 10.6934 13.7778 13.8085 13.9847 14.3212 15.0828 15.4155 k = 0.3168 0.1829 0.5173 ( 4444 PWs) bands (ev): -93.0535 -93.0535 -22.0392 -22.0385 -22.0369 -22.0353 -18.6269 -18.6249 -18.6152 -18.6147 -18.6100 -18.6092 -4.4787 -4.4785 2.6173 3.1497 3.7507 4.5514 6.1767 6.2876 10.6933 10.7381 13.7228 13.7457 13.9906 14.2662 15.0486 15.4907 k = 0.3103 0.1792 0.5068 ( 4450 PWs) bands (ev): -93.0535 -93.0535 -22.0393 -22.0386 -22.0370 -22.0354 -18.6270 -18.6250 -18.6154 -18.6150 -18.6100 -18.6092 -4.4963 -4.4961 2.6323 3.1432 3.8039 4.5815 6.2294 6.3399 10.7412 10.7824 13.6461 13.6680 13.9821 14.2005 14.9916 15.4500 k = 0.3039 0.1754 0.4962 ( 4442 PWs) bands (ev): -93.0535 -93.0535 -22.0394 -22.0386 -22.0370 -22.0354 -18.6270 -18.6251 -18.6156 -18.6153 -18.6099 -18.6093 -4.5153 -4.5151 2.6500 3.1386 3.8630 4.6167 6.2834 6.3937 10.7889 10.8261 13.5638 13.5828 13.9525 14.1268 14.9104 15.3509 k = 0.2974 0.1717 0.4857 ( 4436 PWs) bands (ev): -93.0535 -93.0535 -22.0395 -22.0387 -22.0370 -22.0355 -18.6271 -18.6252 -18.6158 -18.6156 -18.6099 -18.6093 -4.5357 -4.5355 2.6705 3.1371 3.9268 4.6568 6.3385 6.4488 10.8362 10.8689 13.4799 13.4940 13.9073 14.0483 14.8138 15.2417 k = 0.2909 0.1680 0.4751 ( 4436 PWs) bands (ev): -93.0535 -93.0535 -22.0396 -22.0388 -22.0371 -22.0356 -18.6272 -18.6254 -18.6159 -18.6158 -18.6099 -18.6093 -4.5576 -4.5573 2.6943 3.1395 3.9945 4.7016 6.3948 6.5050 10.8828 10.9104 13.3959 13.4037 13.8524 13.9674 14.7094 15.1314 k = 0.2845 0.1642 0.4646 ( 4436 PWs) bands (ev): -93.0535 -93.0535 -22.0397 -22.0389 -22.0371 -22.0356 -18.6273 -18.6256 -18.6161 -18.6161 -18.6098 -18.6094 -4.5808 -4.5805 2.7216 3.1464 4.0656 4.7507 6.4520 6.5623 10.9284 10.9502 13.3120 13.3133 13.7929 13.8857 14.6016 15.0225 k = 0.2780 0.1605 0.4540 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0398 -22.0390 -22.0372 -22.0357 -18.6275 -18.6258 -18.6164 -18.6163 -18.6099 -18.6094 -4.6053 -4.6050 2.7526 3.1581 4.1397 4.8040 6.5101 6.6206 10.9726 10.9879 13.2236 13.2286 13.7319 13.8045 14.4931 14.9157 k = 0.2716 0.1568 0.4434 ( 4439 PWs) bands (ev): -93.0535 -93.0535 -22.0399 -22.0391 -22.0372 -22.0358 -18.6276 -18.6260 -18.6166 -18.6165 -18.6099 -18.6095 -4.6311 -4.6308 2.7875 3.1749 4.2165 4.8612 6.5690 6.6797 11.0150 11.0232 13.1351 13.1457 13.6717 13.7246 14.3855 14.8118 k = 0.2651 0.1530 0.4329 ( 4435 PWs) bands (ev): -93.0535 -93.0535 -22.0400 -22.0392 -22.0373 -22.0360 -18.6278 -18.6262 -18.6168 -18.6166 -18.6099 -18.6095 -4.6581 -4.6578 2.8265 3.1969 4.2957 4.9221 6.6284 6.7395 11.0552 11.0556 13.0481 13.0633 13.6138 13.6466 14.2799 14.7110 k = 0.2586 0.1493 0.4223 ( 4439 PWs) bands (ev): -93.0535 -93.0535 -22.0401 -22.0393 -22.0373 -22.0361 -18.6280 -18.6265 -18.6170 -18.6168 -18.6100 -18.6096 -4.6863 -4.6859 2.8697 3.2241 4.3773 4.9865 6.6884 6.7999 11.0847 11.0927 12.9629 12.9814 13.5589 13.5711 14.1774 14.6137 k = 0.2522 0.1456 0.4118 ( 4445 PWs) bands (ev): -93.0535 -93.0535 -22.0402 -22.0394 -22.0374 -22.0362 -18.6282 -18.6267 -18.6172 -18.6169 -18.6101 -18.6097 -4.7155 -4.7151 2.9172 3.2567 4.4611 5.0541 6.7489 6.8608 11.1100 11.1271 12.8798 12.9000 13.4982 13.5072 14.0792 14.5203 k = 0.2457 0.1418 0.4012 ( 4445 PWs) bands (ev): -93.0535 -93.0535 -22.0404 -22.0395 -22.0375 -22.0364 -18.6284 -18.6270 -18.6174 -18.6171 -18.6102 -18.6098 -4.7456 -4.7453 2.9690 3.2946 4.5469 5.1248 6.8096 6.9221 11.1313 11.1578 12.7988 12.8193 13.4282 13.4582 13.9866 14.4310 k = 0.2392 0.1381 0.3907 ( 4441 PWs) bands (ev): -93.0535 -93.0535 -22.0405 -22.0396 -22.0376 -22.0365 -18.6287 -18.6273 -18.6175 -18.6172 -18.6104 -18.6099 -4.7767 -4.7763 3.0252 3.3377 4.6348 5.1983 6.8706 6.9837 11.1482 11.1846 12.7201 12.7394 13.3611 13.4105 13.9015 14.3463 k = 0.2328 0.1344 0.3801 ( 4441 PWs) bands (ev): -93.0535 -93.0535 -22.0406 -22.0398 -22.0377 -22.0367 -18.6289 -18.6277 -18.6177 -18.6173 -18.6105 -18.6100 -4.8085 -4.8082 3.0857 3.3859 4.7245 5.2745 6.9316 7.0455 11.1605 11.2067 12.6437 12.6603 13.2969 13.3621 13.8260 14.2665 k = 0.2263 0.1307 0.3695 ( 4445 PWs) bands (ev): -93.0535 -93.0535 -22.0407 -22.0399 -22.0378 -22.0368 -18.6292 -18.6280 -18.6178 -18.6174 -18.6107 -18.6102 -4.8410 -4.8406 3.1505 3.4391 4.8160 5.3533 6.9927 7.1073 11.1681 11.2240 12.5697 12.5824 13.2354 13.3106 13.7627 14.1918 k = 0.2198 0.1269 0.3590 ( 4445 PWs) bands (ev): -93.0535 -93.0535 -22.0408 -22.0400 -22.0379 -22.0370 -18.6294 -18.6283 -18.6179 -18.6175 -18.6109 -18.6103 -4.8740 -4.8737 3.2196 3.4972 4.9093 5.4343 7.0538 7.1690 11.1710 11.2362 12.4981 12.5058 13.1763 13.2537 13.7133 14.1227 k = 0.2134 0.1232 0.3484 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0409 -22.0401 -22.0380 -22.0372 -18.6297 -18.6287 -18.6180 -18.6176 -18.6111 -18.6105 -4.9075 -4.9072 3.2928 3.5600 5.0043 5.5176 7.1148 7.2307 11.1693 11.2430 12.4288 12.4307 13.1191 13.1904 13.6785 14.0592 k = 0.2069 0.1195 0.3379 ( 4445 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0402 -22.0382 -22.0374 -18.6300 -18.6290 -18.6181 -18.6177 -18.6113 -18.6107 -4.9413 -4.9410 3.3702 3.6273 5.1010 5.6029 7.1755 7.2921 11.1632 11.2444 12.3572 12.3619 13.0633 13.1211 13.6571 14.0014 k = 0.2004 0.1157 0.3273 ( 4447 PWs) bands (ev): -93.0535 -93.0535 -22.0411 -22.0403 -22.0383 -22.0376 -18.6303 -18.6294 -18.6182 -18.6178 -18.6116 -18.6109 -4.9753 -4.9750 3.4514 3.6988 5.1992 5.6900 7.2360 7.3532 11.1529 11.2406 12.2855 12.2973 13.0083 13.0472 13.6467 13.9491 k = 0.1940 0.1120 0.3167 ( 4435 PWs) bands (ev): -93.0535 -93.0535 -22.0412 -22.0404 -22.0384 -22.0378 -18.6306 -18.6297 -18.6182 -18.6179 -18.6118 -18.6111 -5.0094 -5.0091 3.5364 3.7745 5.2991 5.7789 7.2963 7.4139 11.1389 11.2317 12.2158 12.2350 12.9535 12.9703 13.6445 13.9018 k = 0.1875 0.1083 0.3062 ( 4451 PWs) bands (ev): -93.0535 -93.0535 -22.0413 -22.0405 -22.0386 -22.0380 -18.6309 -18.6301 -18.6183 -18.6179 -18.6121 -18.6114 -5.0435 -5.0433 3.6250 3.8539 5.4005 5.8693 7.3562 7.4741 11.1213 11.2181 12.1481 12.1749 12.8916 12.8986 13.6478 13.8584 k = 0.1810 0.1045 0.2956 ( 4447 PWs) bands (ev): -93.0535 -93.0535 -22.0414 -22.0406 -22.0387 -22.0382 -18.6312 -18.6305 -18.6184 -18.6180 -18.6124 -18.6116 -5.0775 -5.0773 3.7169 3.9368 5.5034 5.9612 7.4158 7.5339 11.1008 11.2003 12.0827 12.1170 12.8125 12.8433 13.6540 13.8179 k = 0.1746 0.1008 0.2851 ( 4447 PWs) bands (ev): -93.0535 -93.0535 -22.0415 -22.0407 -22.0389 -22.0385 -18.6315 -18.6309 -18.6184 -18.6180 -18.6127 -18.6119 -5.1113 -5.1110 3.8121 4.0229 5.6079 6.0543 7.4751 7.5931 11.0775 11.1787 12.0195 12.0613 12.7335 12.7872 13.6605 13.7784 k = 0.1681 0.0971 0.2745 ( 4459 PWs) bands (ev): -93.0535 -93.0535 -22.0416 -22.0408 -22.0391 -22.0387 -18.6318 -18.6312 -18.6184 -18.6181 -18.6130 -18.6122 -5.1447 -5.1445 3.9100 4.1118 5.7139 6.1487 7.5341 7.6517 11.0519 11.1538 11.9587 12.0077 12.6552 12.7304 13.6648 13.7379 k = 0.1616 0.0933 0.2640 ( 4455 PWs) bands (ev): -93.0535 -93.0535 -22.0417 -22.0409 -22.0392 -22.0389 -18.6321 -18.6316 -18.6185 -18.6181 -18.6133 -18.6125 -5.1776 -5.1774 4.0106 4.2033 5.8214 6.2440 7.5928 7.7098 11.0244 11.1262 11.9003 11.9562 12.5780 12.6730 13.6644 13.6942 k = 0.1552 0.0896 0.2534 ( 4449 PWs) bands (ev): -93.0535 -93.0535 -22.0417 -22.0410 -22.0394 -22.0391 -18.6324 -18.6319 -18.6185 -18.6181 -18.6136 -18.6128 -5.2101 -5.2099 4.1134 4.2969 5.9306 6.3403 7.6513 7.7672 10.9952 11.0962 11.8444 11.9067 12.5023 12.6149 13.6451 13.6569 k = 0.1487 0.0859 0.2428 ( 4445 PWs) bands (ev): -93.0535 -93.0535 -22.0418 -22.0411 -22.0396 -22.0393 -18.6327 -18.6323 -18.6185 -18.6182 -18.6140 -18.6131 -5.2419 -5.2417 4.2182 4.3922 6.0413 6.4374 7.7097 7.8239 10.9646 11.0644 11.7911 11.8594 12.4283 12.5565 13.5882 13.6398 k = 0.1422 0.0821 0.2323 ( 4445 PWs) bands (ev): -93.0535 -93.0535 -22.0419 -22.0412 -22.0398 -22.0396 -18.6330 -18.6327 -18.6185 -18.6182 -18.6143 -18.6134 -5.2729 -5.2728 4.3245 4.4887 6.1536 6.5352 7.7679 7.8800 10.9328 11.0310 11.7403 11.8140 12.3560 12.4978 13.5217 13.6108 k = 0.1358 0.0784 0.2217 ( 4453 PWs) bands (ev): -93.0535 -93.0535 -22.0419 -22.0413 -22.0400 -22.0398 -18.6334 -18.6330 -18.6185 -18.6182 -18.6146 -18.6137 -5.3032 -5.3031 4.4318 4.5860 6.2677 6.6337 7.8261 7.9355 10.8999 10.9964 11.6921 11.7708 12.2856 12.4390 13.4441 13.5680 k = 0.1293 0.0747 0.2112 ( 4451 PWs) bands (ev): -93.0535 -93.0535 -22.0420 -22.0414 -22.0401 -22.0400 -18.6337 -18.6333 -18.6185 -18.6182 -18.6149 -18.6140 -5.3326 -5.3325 4.5397 4.6836 6.3837 6.7330 7.8843 7.9904 10.8661 10.9608 11.6464 11.7296 12.2173 12.3803 13.3547 13.5101 k = 0.1228 0.0709 0.2006 ( 4449 PWs) bands (ev): -93.0535 -93.0535 -22.0421 -22.0415 -22.0403 -22.0402 -18.6340 -18.6337 -18.6185 -18.6182 -18.6152 -18.6143 -5.3610 -5.3609 4.6477 4.7808 6.5015 6.8329 7.9426 8.0446 10.8315 10.9243 11.6033 11.6904 12.1512 12.3218 13.2535 13.4364 k = 0.1164 0.0672 0.1900 ( 4453 PWs) bands (ev): -93.0535 -93.0535 -22.0421 -22.0415 -22.0405 -22.0404 -18.6342 -18.6340 -18.6185 -18.6182 -18.6155 -18.6146 -5.3884 -5.3883 4.7551 4.8773 6.6214 6.9336 8.0010 8.0983 10.7960 10.8871 11.5629 11.6533 12.0874 12.2636 13.1409 13.3473 k = 0.1099 0.0635 0.1795 ( 4453 PWs) bands (ev): -93.0535 -93.0535 -22.0422 -22.0416 -22.0407 -22.0406 -18.6345 -18.6343 -18.6185 -18.6182 -18.6158 -18.6149 -5.4147 -5.4146 4.8614 4.9723 6.7433 7.0351 8.0595 8.1512 10.7595 10.8490 11.5250 11.6182 12.0259 12.2058 13.0183 13.2436 k = 0.1034 0.0597 0.1689 ( 4453 PWs) bands (ev): -93.0535 -93.0535 -22.0422 -22.0417 -22.0408 -22.0408 -18.6348 -18.6346 -18.6185 -18.6182 -18.6161 -18.6152 -5.4397 -5.4397 4.9660 5.0653 6.8676 7.1378 8.1179 8.2035 10.7220 10.8099 11.4897 11.5851 11.9668 12.1485 12.8873 13.1270 k = 0.0970 0.0560 0.1584 ( 4453 PWs) bands (ev): -93.0535 -93.0535 -22.0423 -22.0418 -22.0410 -22.0410 -18.6351 -18.6349 -18.6185 -18.6182 -18.6164 -18.6155 -5.4636 -5.4636 5.0680 5.1558 6.9941 7.2416 8.1763 8.2550 10.6832 10.7695 11.4570 11.5540 11.9104 12.0918 12.7500 12.9996 k = 0.0905 0.0523 0.1478 ( 4459 PWs) bands (ev): -93.0535 -93.0535 -22.0423 -22.0418 -22.0412 -22.0412 -18.6353 -18.6352 -18.6184 -18.6182 -18.6166 -18.6158 -5.4862 -5.4861 5.1667 5.2431 7.1229 7.3470 8.2344 8.3057 10.6428 10.7275 11.4269 11.5247 11.8566 12.0357 12.6087 12.8638 k = 0.0841 0.0485 0.1373 ( 4457 PWs) bands (ev): -93.0535 -93.0535 -22.0424 -22.0419 -22.0414 -22.0413 -18.6356 -18.6355 -18.6184 -18.6182 -18.6168 -18.6161 -5.5074 -5.5074 5.2616 5.3266 7.2541 7.4541 8.2919 8.3553 10.6004 10.6832 11.3995 11.4974 11.8057 11.9804 12.4657 12.7222 k = 0.0776 0.0448 0.1267 ( 4451 PWs) bands (ev): -93.0535 -93.0535 -22.0424 -22.0420 -22.0415 -22.0415 -18.6358 -18.6357 -18.6184 -18.6182 -18.6171 -18.6163 -5.5272 -5.5272 5.3517 5.4060 7.3876 7.5633 8.3484 8.4038 10.5555 10.6359 11.3749 11.4718 11.7578 11.9258 12.3236 12.5775 k = 0.0711 0.0411 0.1161 ( 4455 PWs) bands (ev): -93.0535 -93.0535 -22.0424 -22.0420 -22.0417 -22.0416 -18.6360 -18.6360 -18.6184 -18.6182 -18.6173 -18.6166 -5.5456 -5.5456 5.4365 5.4806 7.5232 7.6746 8.4037 8.4508 10.5073 10.5845 11.3530 11.4479 11.7130 11.8721 12.1853 12.4321 k = 0.0647 0.0373 0.1056 ( 4455 PWs) bands (ev): -93.0535 -93.0535 -22.0424 -22.0421 -22.0418 -22.0417 -18.6362 -18.6362 -18.6184 -18.6182 -18.6175 -18.6168 -5.5626 -5.5626 5.5152 5.5500 7.6605 7.7881 8.4570 8.4962 10.4551 10.5280 11.3341 11.4256 11.6714 11.8193 12.0536 12.2887 k = 0.0582 0.0336 0.0950 ( 4467 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0421 -22.0419 -22.0419 -18.6364 -18.6364 -18.6183 -18.6182 -18.6176 -18.6171 -5.5780 -5.5780 5.5874 5.6139 7.7991 7.9039 8.5080 8.5395 10.3982 10.4652 11.3182 11.4047 11.6332 11.7677 11.9316 12.1499 k = 0.0517 0.0299 0.0845 ( 4465 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0422 -22.0420 -22.0420 -18.6366 -18.6366 -18.6183 -18.6182 -18.6178 -18.6173 -5.5919 -5.5919 5.6526 5.6719 7.9382 8.0216 8.5558 8.5803 10.3359 10.3953 11.3055 11.3849 11.5985 11.7170 11.8224 12.0183 k = 0.0453 0.0261 0.0739 ( 4465 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0422 -22.0421 -22.0421 -18.6367 -18.6367 -18.6183 -18.6182 -18.6179 -18.6174 -5.6042 -5.6042 5.7105 5.7238 8.0769 8.1405 8.6000 8.6182 10.2676 10.3176 11.2961 11.3661 11.5675 11.6672 11.7292 11.8964 k = 0.0388 0.0224 0.0633 ( 4465 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0423 -22.0422 -22.0422 -18.6369 -18.6369 -18.6183 -18.6182 -18.6180 -18.6176 -5.6150 -5.6150 5.7607 5.7693 8.2135 8.2594 8.6398 8.6526 10.1934 10.2327 11.2900 11.3483 11.5402 11.6172 11.6548 11.7862 k = 0.0323 0.0187 0.0528 ( 4479 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0423 -22.0423 -22.0423 -18.6370 -18.6370 -18.6183 -18.6182 -18.6181 -18.6178 -5.6241 -5.6241 5.8031 5.8082 8.3459 8.3765 8.6746 8.6831 10.1143 10.1425 11.2872 11.3316 11.5168 11.5684 11.5991 11.6898 k = 0.0259 0.0149 0.0422 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0424 -22.0424 -22.0423 -18.6371 -18.6371 -18.6182 -18.6182 -18.6182 -18.6179 -5.6316 -5.6316 5.8377 5.8403 8.4706 8.4887 8.7038 8.7091 10.0330 10.0506 11.2872 11.3170 11.4973 11.5273 11.5555 11.6087 k = 0.0194 0.0112 0.0317 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0424 -22.0424 -22.0424 -18.6372 -18.6372 -18.6182 -18.6182 -18.6182 -18.6180 -5.6374 -5.6374 5.8644 5.8656 8.5826 8.5914 8.7271 8.7300 9.9539 9.9629 11.2894 11.3055 11.4819 11.4973 11.5194 11.5444 k = 0.0129 0.0075 0.0211 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0424 -22.0424 -22.0424 -18.6372 -18.6372 -18.6182 -18.6182 -18.6182 -18.6181 -5.6416 -5.6416 5.8834 5.8838 8.6743 8.6772 8.7439 8.7453 9.8845 9.8876 11.2923 11.2982 11.4708 11.4777 11.4905 11.4980 k = 0.0065 0.0037 0.0106 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0425 -22.0425 -22.0424 -18.6373 -18.6373 -18.6182 -18.6182 -18.6182 -18.6181 -5.6441 -5.6441 5.8947 5.8948 8.7359 8.7362 8.7541 8.7547 9.8351 9.8355 11.2943 11.2951 11.4641 11.4667 11.4705 11.4708 k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0425 -22.0425 -22.0425 -18.6373 -18.6373 -18.6182 -18.6182 -18.6182 -18.6182 -5.6450 -5.6450 5.8985 5.8985 8.7577 8.7577 8.7577 8.7577 9.8168 9.8168 11.2947 11.2947 11.4625 11.4625 11.4625 11.4625 k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0425 -22.0425 -22.0425 -18.6373 -18.6373 -18.6182 -18.6182 -18.6182 -18.6182 -5.6450 -5.6450 5.8985 5.8985 8.7577 8.7577 8.7577 8.7577 9.8168 9.8168 11.2947 11.2947 11.4625 11.4625 11.4625 11.4625 k = 0.0106 0.0061 0.0043 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0425 -22.0425 -22.0424 -18.6373 -18.6373 -18.6182 -18.6182 -18.6182 -18.6181 -5.6441 -5.6441 5.8947 5.8947 8.7350 8.7350 8.7548 8.7554 9.8356 9.8356 11.2947 11.2947 11.4646 11.4672 11.4703 11.4703 k = 0.0213 0.0123 0.0087 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0424 -22.0424 -22.0424 -18.6372 -18.6372 -18.6182 -18.6182 -18.6182 -18.6181 -5.6416 -5.6416 5.8833 5.8833 8.6720 8.6720 8.7468 8.7479 9.8865 9.8865 11.2955 11.2955 11.4733 11.4785 11.4932 11.4932 k = 0.0319 0.0184 0.0130 ( 4477 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0424 -22.0424 -22.0424 -18.6372 -18.6372 -18.6182 -18.6182 -18.6182 -18.6180 -5.6373 -5.6373 5.8644 5.8644 8.5797 8.5797 8.7339 8.7355 9.9580 9.9580 11.2984 11.2984 11.4885 11.4963 11.5303 11.5303 k = 0.0426 0.0246 0.0174 ( 4480 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0424 -22.0423 -22.0423 -18.6371 -18.6371 -18.6182 -18.6182 -18.6181 -18.6179 -5.6314 -5.6314 5.8378 5.8378 8.4687 8.4687 8.7162 8.7184 10.0385 10.0385 11.3049 11.3049 11.5099 11.5202 11.5813 11.5813 k = 0.0532 0.0307 0.0217 ( 4483 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0423 -22.0423 -22.0423 -18.6370 -18.6370 -18.6182 -18.6182 -18.6181 -18.6177 -5.6238 -5.6238 5.8035 5.8035 8.3470 8.3470 8.6941 8.6968 10.1191 10.1191 11.3159 11.3159 11.5370 11.5499 11.6461 11.6461 k = 0.0638 0.0369 0.0261 ( 4471 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0423 -22.0422 -22.0422 -18.6369 -18.6369 -18.6183 -18.6183 -18.6180 -18.6176 -5.6145 -5.6145 5.7614 5.7614 8.2200 8.2200 8.6680 8.6712 10.1940 10.1940 11.3319 11.3319 11.5695 11.5849 11.7250 11.7250 k = 0.0745 0.0430 0.0304 ( 4459 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0422 -22.0421 -22.0421 -18.6367 -18.6367 -18.6183 -18.6183 -18.6179 -18.6174 -5.6036 -5.6036 5.7115 5.7115 8.0913 8.0913 8.6382 8.6419 10.2592 10.2592 11.3530 11.3530 11.6066 11.6246 11.8179 11.8179 k = 0.0851 0.0491 0.0347 ( 4459 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0422 -22.0420 -22.0420 -18.6366 -18.6366 -18.6183 -18.6183 -18.6177 -18.6172 -5.5911 -5.5911 5.6536 5.6536 7.9634 7.9634 8.6052 8.6094 10.3130 10.3130 11.3791 11.3791 11.6479 11.6685 11.9241 11.9241 k = 0.0957 0.0553 0.0391 ( 4459 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0422 -22.0419 -22.0419 -18.6364 -18.6364 -18.6183 -18.6183 -18.6176 -18.6170 -5.5771 -5.5771 5.5880 5.5880 7.8380 7.8380 8.5695 8.5741 10.3551 10.3551 11.4098 11.4098 11.6928 11.7158 12.0426 12.0426 k = 0.1064 0.0614 0.0434 ( 4459 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0421 -22.0417 -22.0417 -18.6362 -18.6362 -18.6184 -18.6184 -18.6174 -18.6167 -5.5615 -5.5615 5.5146 5.5146 7.7166 7.7166 8.5313 8.5365 10.3862 10.3862 11.4445 11.4445 11.7405 11.7661 12.1718 12.1718 k = 0.1170 0.0676 0.0478 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0425 -22.0421 -22.0416 -22.0416 -18.6360 -18.6360 -18.6184 -18.6184 -18.6172 -18.6165 -5.5443 -5.5443 5.4337 5.4337 7.5999 7.5999 8.4913 8.4969 10.4076 10.4076 11.4825 11.4825 11.7906 11.8185 12.3099 12.3099 k = 0.1277 0.0737 0.0521 ( 4468 PWs) bands (ev): -93.0535 -93.0535 -22.0424 -22.0420 -22.0414 -22.0414 -18.6357 -18.6357 -18.6184 -18.6184 -18.6169 -18.6162 -5.5257 -5.5257 5.3455 5.3455 7.4887 7.4887 8.4497 8.4557 10.4206 10.4206 11.5231 11.5231 11.8422 11.8725 12.4548 12.4548 k = 0.1383 0.0798 0.0565 ( 4468 PWs) bands (ev): -93.0535 -93.0535 -22.0424 -22.0420 -22.0413 -22.0413 -18.6355 -18.6355 -18.6185 -18.6185 -18.6167 -18.6159 -5.5057 -5.5057 5.2506 5.2506 7.3832 7.3832 8.4069 8.4133 10.4269 10.4269 11.5658 11.5658 11.8949 11.9275 12.6051 12.6051 k = 0.1489 0.0860 0.0608 ( 4471 PWs) bands (ev): -93.0535 -93.0535 -22.0424 -22.0419 -22.0411 -22.0411 -18.6353 -18.6353 -18.6185 -18.6185 -18.6165 -18.6156 -5.4843 -5.4843 5.1493 5.1493 7.2837 7.2837 8.3632 8.3700 10.4276 10.4276 11.6099 11.6099 11.9479 11.9827 12.7591 12.7591 k = 0.1596 0.0921 0.0651 ( 4471 PWs) bands (ev): -93.0535 -93.0535 -22.0424 -22.0419 -22.0409 -22.0409 -18.6350 -18.6350 -18.6185 -18.6185 -18.6162 -18.6153 -5.4616 -5.4616 5.0424 5.0424 7.1901 7.1901 8.3190 8.3261 10.4239 10.4239 11.6549 11.6549 12.0008 12.0377 12.9156 12.9156 k = 0.1702 0.0983 0.0695 ( 4459 PWs) bands (ev): -93.0535 -93.0535 -22.0423 -22.0418 -22.0407 -22.0407 -18.6347 -18.6347 -18.6186 -18.6186 -18.6159 -18.6150 -5.4376 -5.4376 4.9307 4.9307 7.1023 7.1023 8.2744 8.2818 10.4168 10.4168 11.7003 11.7003 12.0529 12.0917 13.0735 13.0735 k = 0.1809 0.1044 0.0738 ( 4462 PWs) bands (ev): -93.0535 -93.0535 -22.0423 -22.0418 -22.0405 -22.0405 -18.6344 -18.6344 -18.6186 -18.6186 -18.6156 -18.6146 -5.4124 -5.4124 4.8147 4.8147 7.0199 7.0199 8.2298 8.2375 10.4069 10.4069 11.7457 11.7457 12.1037 12.1442 13.2317 13.2317 k = 0.1915 0.1106 0.0782 ( 4459 PWs) bands (ev): -93.0535 -93.0535 -22.0423 -22.0417 -22.0403 -22.0403 -18.6341 -18.6341 -18.6186 -18.6186 -18.6153 -18.6143 -5.3861 -5.3861 4.6954 4.6954 6.9428 6.9428 8.1854 8.1933 10.3949 10.3949 11.7905 11.7905 12.1527 12.1947 13.3896 13.3896 k = 0.2021 0.1167 0.0825 ( 4465 PWs) bands (ev): -93.0535 -93.0535 -22.0422 -22.0416 -22.0401 -22.0401 -18.6338 -18.6338 -18.6186 -18.6186 -18.6150 -18.6139 -5.3588 -5.3588 4.5736 4.5736 6.8704 6.8704 8.1414 8.1494 10.3812 10.3812 11.8344 11.8344 12.1995 12.2428 13.5464 13.5464 k = 0.2128 0.1228 0.0869 ( 4447 PWs) bands (ev): -93.0535 -93.0535 -22.0422 -22.0416 -22.0399 -22.0399 -18.6335 -18.6335 -18.6187 -18.6187 -18.6146 -18.6136 -5.3305 -5.3305 4.4499 4.4499 6.8026 6.8026 8.0978 8.1060 10.3665 10.3665 11.8769 11.8769 12.2436 12.2879 13.7016 13.7016 k = 0.2234 0.1290 0.0912 ( 4450 PWs) bands (ev): -93.0535 -93.0535 -22.0421 -22.0415 -22.0397 -22.0397 -18.6332 -18.6332 -18.6187 -18.6187 -18.6143 -18.6132 -5.3013 -5.3013 4.3252 4.3252 6.7390 6.7390 8.0550 8.0633 10.3508 10.3508 11.9178 11.9178 12.2848 12.3298 13.8543 13.8543 k = 0.2340 0.1351 0.0955 ( 4450 PWs) bands (ev): -93.0535 -93.0535 -22.0421 -22.0415 -22.0394 -22.0394 -18.6329 -18.6329 -18.6187 -18.6187 -18.6139 -18.6129 -5.2714 -5.2714 4.2001 4.2001 6.6791 6.6791 8.0130 8.0213 10.3345 10.3345 11.9567 11.9567 12.3228 12.3681 14.0042 14.0042 k = 0.2447 0.1413 0.0999 ( 4450 PWs) bands (ev): -93.0535 -93.0535 -22.0420 -22.0414 -22.0392 -22.0392 -18.6327 -18.6327 -18.6187 -18.6187 -18.6136 -18.6125 -5.2408 -5.2408 4.0752 4.0752 6.6229 6.6229 7.9720 7.9804 10.3179 10.3179 11.9934 11.9934 12.3573 12.4027 14.1502 14.1502 k = 0.2553 0.1474 0.1042 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0420 -22.0414 -22.0390 -22.0390 -18.6324 -18.6324 -18.6187 -18.6187 -18.6132 -18.6122 -5.2097 -5.2097 3.9512 3.9512 6.5699 6.5699 7.9321 7.9404 10.3011 10.3011 12.0277 12.0277 12.3883 12.4334 14.2916 14.2916 k = 0.2660 0.1536 0.1086 ( 4447 PWs) bands (ev): -93.0535 -93.0535 -22.0419 -22.0413 -22.0388 -22.0388 -18.6321 -18.6321 -18.6187 -18.6187 -18.6129 -18.6118 -5.1782 -5.1782 3.8286 3.8286 6.5200 6.5200 7.8934 7.9016 10.2845 10.2845 12.0593 12.0593 12.4157 12.4602 14.4272 14.4272 k = 0.2766 0.1597 0.1129 ( 4459 PWs) bands (ev): -93.0535 -93.0535 -22.0419 -22.0413 -22.0386 -22.0386 -18.6318 -18.6318 -18.6187 -18.6187 -18.6125 -18.6115 -5.1464 -5.1464 3.7079 3.7079 6.4730 6.4730 7.8559 7.8640 10.2679 10.2679 12.0883 12.0883 12.4395 12.4831 14.5555 14.5555 k = 0.2872 0.1658 0.1173 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0418 -22.0412 -22.0383 -22.0383 -18.6315 -18.6315 -18.6187 -18.6187 -18.6121 -18.6111 -5.1144 -5.1144 3.5897 3.5897 6.4287 6.4287 7.8198 7.8278 10.2516 10.2516 12.1145 12.1145 12.4599 12.5023 14.6745 14.6745 k = 0.2979 0.1720 0.1216 ( 4444 PWs) bands (ev): -93.0535 -93.0535 -22.0418 -22.0412 -22.0381 -22.0381 -18.6313 -18.6313 -18.6187 -18.6187 -18.6118 -18.6108 -5.0823 -5.0823 3.4743 3.4743 6.3871 6.3871 7.7851 7.7929 10.2358 10.2358 12.1379 12.1379 12.4769 12.5179 14.7821 14.7821 k = 0.3085 0.1781 0.1259 ( 4444 PWs) bands (ev): -93.0535 -93.0535 -22.0417 -22.0412 -22.0379 -22.0379 -18.6310 -18.6310 -18.6187 -18.6187 -18.6114 -18.6105 -5.0505 -5.0505 3.3622 3.3622 6.3479 6.3479 7.7519 7.7595 10.2204 10.2204 12.1587 12.1587 12.4908 12.5301 14.8757 14.8757 k = 0.3191 0.1843 0.1303 ( 4450 PWs) bands (ev): -93.0535 -93.0535 -22.0417 -22.0411 -22.0377 -22.0377 -18.6308 -18.6308 -18.6186 -18.6186 -18.6111 -18.6101 -5.0189 -5.0189 3.2537 3.2537 6.3111 6.3111 7.7202 7.7276 10.2055 10.2055 12.1768 12.1768 12.5019 12.5394 14.9533 14.9533 k = 0.3298 0.1904 0.1346 ( 4462 PWs) bands (ev): -93.0535 -93.0535 -22.0416 -22.0411 -22.0375 -22.0375 -18.6306 -18.6306 -18.6186 -18.6186 -18.6108 -18.6098 -4.9878 -4.9878 3.1492 3.1492 6.2767 6.2767 7.6901 7.6973 10.1911 10.1911 12.1925 12.1925 12.5104 12.5459 15.0138 15.0138 k = 0.3404 0.1965 0.1390 ( 4462 PWs) bands (ev): -93.0535 -93.0535 -22.0416 -22.0411 -22.0373 -22.0373 -18.6304 -18.6304 -18.6186 -18.6186 -18.6104 -18.6096 -4.9573 -4.9573 3.0491 3.0491 6.2445 6.2445 7.6617 7.6686 10.1775 10.1775 12.2058 12.2058 12.5166 12.5500 15.0578 15.0578 k = 0.3511 0.2027 0.1433 ( 4449 PWs) bands (ev): -93.0535 -93.0535 -22.0415 -22.0410 -22.0371 -22.0371 -18.6302 -18.6302 -18.6185 -18.6185 -18.6101 -18.6093 -4.9275 -4.9275 2.9537 2.9537 6.2145 6.2145 7.6350 7.6416 10.1647 10.1647 12.2171 12.2171 12.5208 12.5520 15.0871 15.0871 k = 0.3617 0.2088 0.1477 ( 4449 PWs) bands (ev): -93.0535 -93.0535 -22.0415 -22.0410 -22.0369 -22.0369 -18.6300 -18.6300 -18.6185 -18.6185 -18.6098 -18.6090 -4.8988 -4.8988 2.8633 2.8633 6.1867 6.1867 7.6100 7.6162 10.1526 10.1526 12.2264 12.2264 12.5232 12.5522 15.1044 15.1044 k = 0.3723 0.2150 0.1520 ( 4452 PWs) bands (ev): -93.0535 -93.0535 -22.0414 -22.0410 -22.0368 -22.0368 -18.6299 -18.6299 -18.6184 -18.6184 -18.6095 -18.6088 -4.8713 -4.8713 2.7783 2.7783 6.1611 6.1611 7.5868 7.5926 10.1412 10.1412 12.2339 12.2339 12.5243 12.5510 15.1127 15.1127 k = 0.3830 0.2211 0.1564 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0414 -22.0410 -22.0366 -22.0366 -18.6297 -18.6297 -18.6184 -18.6184 -18.6093 -18.6086 -4.8451 -4.8451 2.6988 2.6988 6.1375 6.1375 7.5653 7.5708 10.1308 10.1308 12.2400 12.2400 12.5243 12.5487 15.1144 15.1144 k = 0.3936 0.2273 0.1607 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0413 -22.0409 -22.0365 -22.0365 -18.6296 -18.6296 -18.6183 -18.6183 -18.6090 -18.6083 -4.8204 -4.8204 2.6253 2.6253 6.1161 6.1161 7.5457 7.5507 10.1211 10.1211 12.2448 12.2448 12.5235 12.5456 15.1117 15.1117 k = 0.4043 0.2334 0.1650 ( 4449 PWs) bands (ev): -93.0535 -93.0535 -22.0413 -22.0409 -22.0363 -22.0363 -18.6295 -18.6295 -18.6183 -18.6183 -18.6088 -18.6082 -4.7974 -4.7974 2.5578 2.5578 6.0967 6.0967 7.5279 7.5325 10.1123 10.1123 12.2484 12.2484 12.5221 12.5418 15.1062 15.1062 k = 0.4149 0.2395 0.1694 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0412 -22.0409 -22.0362 -22.0362 -18.6294 -18.6294 -18.6182 -18.6182 -18.6085 -18.6080 -4.7764 -4.7764 2.4968 2.4968 6.0794 6.0794 7.5120 7.5161 10.1044 10.1044 12.2512 12.2512 12.5203 12.5378 15.0991 15.0991 k = 0.4255 0.2457 0.1737 ( 4437 PWs) bands (ev): -93.0535 -93.0535 -22.0412 -22.0409 -22.0361 -22.0361 -18.6293 -18.6293 -18.6182 -18.6182 -18.6083 -18.6079 -4.7573 -4.7573 2.4424 2.4424 6.0641 6.0641 7.4979 7.5015 10.0974 10.0974 12.2532 12.2532 12.5183 12.5336 15.0913 15.0913 k = 0.4362 0.2518 0.1781 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0411 -22.0409 -22.0360 -22.0360 -18.6292 -18.6292 -18.6182 -18.6182 -18.6082 -18.6077 -4.7405 -4.7405 2.3948 2.3948 6.0509 6.0509 7.4857 7.4888 10.0913 10.0913 12.2546 12.2546 12.5164 12.5294 15.0835 15.0835 k = 0.4468 0.2580 0.1824 ( 4449 PWs) bands (ev): -93.0535 -93.0535 -22.0411 -22.0409 -22.0359 -22.0359 -18.6291 -18.6291 -18.6181 -18.6181 -18.6080 -18.6076 -4.7259 -4.7259 2.3542 2.3542 6.0397 6.0397 7.4754 7.4780 10.0861 10.0861 12.2555 12.2555 12.5147 12.5255 15.0762 15.0762 k = 0.4574 0.2641 0.1868 ( 4455 PWs) bands (ev): -93.0535 -93.0535 -22.0411 -22.0409 -22.0359 -22.0359 -18.6291 -18.6291 -18.6181 -18.6181 -18.6079 -18.6076 -4.7139 -4.7139 2.3207 2.3207 6.0306 6.0306 7.4670 7.4691 10.0818 10.0818 12.2561 12.2561 12.5133 12.5219 15.0697 15.0697 k = 0.4681 0.2702 0.1911 ( 4455 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0409 -22.0358 -22.0358 -18.6290 -18.6290 -18.6181 -18.6181 -18.6077 -18.6075 -4.7044 -4.7044 2.2945 2.2945 6.0235 6.0235 7.4605 7.4621 10.0785 10.0785 12.2565 12.2565 12.5123 12.5187 15.0645 15.0645 k = 0.4787 0.2764 0.1954 ( 4449 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0409 -22.0358 -22.0358 -18.6290 -18.6290 -18.6180 -18.6180 -18.6076 -18.6075 -4.6976 -4.6976 2.2758 2.2758 6.0184 6.0184 7.4560 7.4571 10.0762 10.0762 12.2567 12.2567 12.5118 12.5161 15.0606 15.0606 k = 0.4894 0.2825 0.1998 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0409 -22.0358 -22.0358 -18.6290 -18.6290 -18.6180 -18.6180 -18.6076 -18.6075 -4.6934 -4.6934 2.2645 2.2645 6.0154 6.0154 7.4534 7.4539 10.0747 10.0747 12.2568 12.2568 12.5120 12.5141 15.0582 15.0582 k = 0.5000 0.2887 0.2041 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0410 -22.0358 -22.0358 -18.6290 -18.6290 -18.6180 -18.6180 -18.6075 -18.6075 -4.6921 -4.6921 2.2607 2.2607 6.0143 6.0143 7.4527 7.4527 10.0743 10.0743 12.2568 12.2568 12.5127 12.5127 15.0574 15.0574 k = 0.5000 0.2887 0.2041 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0410 -22.0358 -22.0358 -18.6290 -18.6290 -18.6180 -18.6180 -18.6075 -18.6075 -4.6921 -4.6921 2.2607 2.2607 6.0143 6.0143 7.4527 7.4527 10.0743 10.0743 12.2568 12.2568 12.5127 12.5127 15.0574 15.0574 k = 0.5038 0.2777 0.2103 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0410 -22.0358 -22.0357 -18.6290 -18.6289 -18.6180 -18.6180 -18.6075 -18.6075 -4.6915 -4.6915 2.2574 2.2660 5.9960 6.0238 7.4454 7.4455 10.0735 10.0936 12.2501 12.2633 12.5140 12.5142 15.0437 15.0823 k = 0.5076 0.2668 0.2165 ( 4454 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0409 -22.0358 -22.0357 -18.6290 -18.6289 -18.6180 -18.6180 -18.6075 -18.6075 -4.6900 -4.6899 2.2561 2.2733 5.9687 6.0245 7.4236 7.4246 10.0910 10.1304 12.2425 12.2694 12.5183 12.5198 15.0409 15.1179 k = 0.5114 0.2559 0.2227 ( 4444 PWs) bands (ev): -93.0535 -93.0535 -22.0409 -22.0409 -22.0358 -22.0357 -18.6290 -18.6288 -18.6180 -18.6179 -18.6076 -18.6076 -4.6874 -4.6873 2.2567 2.2827 5.9326 6.0164 7.3883 7.3914 10.1260 10.1831 12.2327 12.2737 12.5272 12.5316 15.0481 15.1632 k = 0.5152 0.2449 0.2289 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0409 -22.0409 -22.0359 -22.0357 -18.6290 -18.6287 -18.6180 -18.6179 -18.6076 -18.6076 -4.6837 -4.6836 2.2591 2.2941 5.8878 5.9998 7.3412 7.3480 10.1761 10.2490 12.2199 12.2744 12.5436 12.5519 15.0637 15.2166 k = 0.5189 0.2340 0.2351 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0408 -22.0408 -22.0359 -22.0356 -18.6289 -18.6286 -18.6180 -18.6178 -18.6076 -18.6076 -4.6790 -4.6789 2.2634 2.3076 5.8345 5.9748 7.2842 7.2964 10.2390 10.3252 12.2043 12.2702 12.5698 12.5819 15.0857 15.2759 k = 0.5227 0.2231 0.2412 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0408 -22.0408 -22.0359 -22.0356 -18.6288 -18.6284 -18.6179 -18.6177 -18.6077 -18.6077 -4.6734 -4.6732 2.2694 2.3231 5.7730 5.9417 7.2196 7.2388 10.3116 10.4083 12.1876 12.2615 12.6070 12.6223 15.1114 15.3387 k = 0.5265 0.2121 0.2474 ( 4445 PWs) bands (ev): -93.0535 -93.0535 -22.0407 -22.0407 -22.0360 -22.0356 -18.6288 -18.6283 -18.6179 -18.6177 -18.6077 -18.6077 -4.6667 -4.6666 2.2771 2.3407 5.7038 5.9008 7.1495 7.1768 10.3906 10.4948 12.1722 12.2504 12.6551 12.6726 15.1380 15.4016 k = 0.5303 0.2012 0.2536 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0407 -22.0406 -22.0360 -22.0356 -18.6287 -18.6281 -18.6178 -18.6176 -18.6078 -18.6078 -4.6592 -4.6590 2.2864 2.3603 5.6275 5.8525 7.0759 7.1122 10.4726 10.5809 12.1616 12.2398 12.7131 12.7323 15.1621 15.4610 k = 0.5341 0.1903 0.2598 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0406 -22.0406 -22.0360 -22.0355 -18.6286 -18.6279 -18.6177 -18.6175 -18.6079 -18.6078 -4.6507 -4.6506 2.2973 2.3820 5.5446 5.7972 7.0005 7.0461 10.5541 10.6625 12.1593 12.2333 12.7802 12.8007 15.1806 15.5127 k = 0.5379 0.1793 0.2660 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0405 -22.0405 -22.0361 -22.0355 -18.6285 -18.6277 -18.6176 -18.6173 -18.6080 -18.6079 -4.6415 -4.6412 2.3095 2.4056 5.4559 5.7355 6.9247 6.9795 10.6313 10.7353 12.1693 12.2344 12.8552 12.8772 15.1902 15.5523 k = 0.5417 0.1684 0.2722 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0404 -22.0404 -22.0361 -22.0355 -18.6284 -18.6275 -18.6175 -18.6172 -18.6081 -18.6080 -4.6314 -4.6311 2.3230 2.4313 5.3622 5.6682 6.8495 6.9131 10.7006 10.7957 12.1951 12.2466 12.9374 12.9610 15.1884 15.5755 k = 0.5455 0.1575 0.2784 ( 4441 PWs) bands (ev): -93.0535 -93.0535 -22.0403 -22.0403 -22.0361 -22.0355 -18.6282 -18.6273 -18.6174 -18.6171 -18.6082 -18.6081 -4.6205 -4.6203 2.3377 2.4588 5.2644 5.5960 6.7757 6.8474 10.7587 10.8407 12.2392 12.2729 13.0259 13.0516 15.1733 15.5787 k = 0.5492 0.1465 0.2845 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0402 -22.0402 -22.0362 -22.0355 -18.6281 -18.6271 -18.6173 -18.6169 -18.6083 -18.6081 -4.6090 -4.6088 2.3534 2.4883 5.1633 5.5199 6.7038 6.7828 10.8034 10.8690 12.3028 12.3156 13.1197 13.1483 15.1439 15.5603 k = 0.5530 0.1356 0.2907 ( 4439 PWs) bands (ev): -93.0535 -93.0535 -22.0401 -22.0400 -22.0362 -22.0355 -18.6280 -18.6269 -18.6171 -18.6167 -18.6084 -18.6082 -4.5969 -4.5967 2.3699 2.5196 5.0597 5.4408 6.6341 6.7195 10.8333 10.8813 12.3755 12.3851 13.2180 13.2504 15.1006 15.5202 k = 0.5568 0.1247 0.2969 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0400 -22.0399 -22.0363 -22.0354 -18.6279 -18.6267 -18.6170 -18.6166 -18.6085 -18.6083 -4.5843 -4.5840 2.3870 2.5526 4.9544 5.3597 6.5669 6.6577 10.8487 10.8792 12.4522 12.4837 13.3196 13.3573 15.0446 15.4605 k = 0.5606 0.1137 0.3031 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0399 -22.0398 -22.0363 -22.0354 -18.6278 -18.6265 -18.6168 -18.6164 -18.6086 -18.6084 -4.5712 -4.5709 2.4046 2.5873 4.8483 5.2777 6.5022 6.5976 10.8510 10.8655 12.5438 12.5957 13.4231 13.4681 14.9784 15.3846 k = 0.5644 0.1028 0.3093 ( 4437 PWs) bands (ev): -93.0535 -93.0535 -22.0398 -22.0397 -22.0363 -22.0354 -18.6276 -18.6263 -18.6166 -18.6161 -18.6087 -18.6084 -4.5577 -4.5575 2.4224 2.6235 4.7420 5.1959 6.4400 6.5392 10.8422 10.8427 12.6479 12.7178 13.5264 13.5819 14.9055 15.2966 k = 0.5682 0.0919 0.3155 ( 4437 PWs) bands (ev): -93.0535 -93.0535 -22.0397 -22.0395 -22.0364 -22.0354 -18.6275 -18.6261 -18.6164 -18.6159 -18.6089 -18.6085 -4.5439 -4.5437 2.4401 2.6612 4.6365 5.1151 6.3803 6.4826 10.8132 10.8245 12.7615 12.8471 13.6267 13.6974 14.8306 15.2007 k = 0.5720 0.0809 0.3217 ( 4435 PWs) bands (ev): -93.0535 -93.0535 -22.0396 -22.0394 -22.0364 -22.0354 -18.6274 -18.6260 -18.6162 -18.6157 -18.6090 -18.6086 -4.5300 -4.5298 2.4575 2.7001 4.5323 5.0365 6.3231 6.4279 10.7791 10.8002 12.8816 12.9804 13.7195 13.8130 14.7602 15.1017 k = 0.5758 0.0700 0.3278 ( 4433 PWs) bands (ev): -93.0535 -93.0535 -22.0395 -22.0393 -22.0364 -22.0354 -18.6274 -18.6258 -18.6160 -18.6154 -18.6091 -18.6086 -4.5160 -4.5158 2.4742 2.7400 4.4302 4.9608 6.2683 6.3751 10.7418 10.7709 13.0049 13.1148 13.7980 13.9257 14.7033 15.0052 k = 0.5795 0.0590 0.3340 ( 4430 PWs) bands (ev): -93.0535 -93.0535 -22.0394 -22.0391 -22.0365 -22.0353 -18.6273 -18.6256 -18.6158 -18.6152 -18.6093 -18.6087 -4.5020 -4.5018 2.4901 2.7806 4.3309 4.8891 6.2160 6.3244 10.7026 10.7382 13.1272 13.2467 13.8536 14.0314 14.6717 14.9187 k = 0.5833 0.0481 0.3402 ( 4430 PWs) bands (ev): -93.0535 -93.0535 -22.0393 -22.0390 -22.0365 -22.0353 -18.6272 -18.6255 -18.6156 -18.6149 -18.6094 -18.6087 -4.4882 -4.4880 2.5048 2.8216 4.2353 4.8220 6.1661 6.2757 10.6623 10.7033 13.2425 13.3713 13.8806 14.1231 14.6760 14.8534 k = 0.5871 0.0372 0.3464 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0392 -22.0389 -22.0365 -22.0353 -18.6272 -18.6254 -18.6154 -18.6146 -18.6095 -18.6087 -4.4746 -4.4744 2.5179 2.8624 4.1441 4.7604 6.1186 6.2293 10.6218 10.6671 13.3399 13.4813 13.8861 14.1925 14.7188 14.8240 k = 0.5909 0.0262 0.3526 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0391 -22.0388 -22.0366 -22.0353 -18.6271 -18.6253 -18.6153 -18.6143 -18.6097 -18.6088 -4.4614 -4.4612 2.5293 2.9023 4.0585 4.7049 6.0735 6.1850 10.5815 10.6304 13.4005 13.5653 13.8950 14.2387 14.7929 14.8417 k = 0.5947 0.0153 0.3588 ( 4439 PWs) bands (ev): -93.0535 -93.0535 -22.0390 -22.0387 -22.0366 -22.0353 -18.6271 -18.6252 -18.6151 -18.6141 -18.6098 -18.6088 -4.4487 -4.4485 2.5387 2.9406 3.9797 4.6561 6.0309 6.1431 10.5420 10.5938 13.4047 13.6084 13.9361 14.2785 14.8877 14.9030 k = 0.5985 0.0044 0.3649 ( 4445 PWs) bands (ev): -93.0535 -93.0535 -22.0389 -22.0386 -22.0366 -22.0353 -18.6271 -18.6252 -18.6149 -18.6138 -18.6099 -18.6088 -4.4366 -4.4365 2.5460 2.9758 3.9090 4.6145 5.9908 6.1036 10.5035 10.5578 13.3557 13.6018 14.0127 14.3342 14.9927 14.9944 k = 0.6023-0.0066 0.3711 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0388 -22.0385 -22.0366 -22.0352 -18.6271 -18.6251 -18.6148 -18.6135 -18.6100 -18.6087 -4.4253 -4.4252 2.5512 3.0066 3.8485 4.5805 5.9533 6.0666 10.4664 10.5226 13.2737 13.5512 14.1091 14.4115 15.0972 15.1070 k = 0.6061-0.0175 0.3773 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0388 -22.0384 -22.0366 -22.0352 -18.6271 -18.6251 -18.6146 -18.6133 -18.6101 -18.6087 -4.4149 -4.4148 2.5542 3.0309 3.8001 4.5541 5.9184 6.0321 10.4308 10.4887 13.1739 13.4709 14.2116 14.5027 15.2071 15.2209 k = 0.6098-0.0284 0.3835 ( 4439 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0384 -22.0366 -22.0352 -18.6271 -18.6251 -18.6145 -18.6130 -18.6102 -18.6086 -4.4055 -4.4054 2.5552 3.0468 3.7660 4.5355 5.8862 6.0002 10.3969 10.4562 13.0648 13.3730 14.3126 14.5985 15.3163 15.3326 k = 0.6136-0.0394 0.3897 ( 4431 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0383 -22.0366 -22.0352 -18.6271 -18.6251 -18.6144 -18.6128 -18.6102 -18.6086 -4.3973 -4.3972 2.5545 3.0529 3.7479 4.5246 5.8568 5.9711 10.3648 10.4254 12.9510 13.2652 14.4076 14.6924 15.4201 15.4386 k = 0.6174-0.0503 0.3959 ( 4431 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0383 -22.0365 -22.0352 -18.6271 -18.6252 -18.6143 -18.6127 -18.6102 -18.6085 -4.3903 -4.3902 2.5525 3.0490 3.7461 4.5211 5.8303 5.9447 10.3347 10.3962 12.8349 13.1523 14.4939 14.7798 15.5146 15.5359 k = 0.6212-0.0612 0.4021 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0383 -22.0365 -22.0352 -18.6272 -18.6252 -18.6143 -18.6126 -18.6102 -18.6084 -4.3847 -4.3846 2.5495 3.0361 3.7596 4.5247 5.8067 5.9212 10.3066 10.3689 12.7183 13.0369 14.5696 14.8580 15.5970 15.6217 k = 0.6250-0.0722 0.4082 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0383 -22.0364 -22.0352 -18.6272 -18.6253 -18.6142 -18.6125 -18.6101 -18.6083 -4.3805 -4.3805 2.5462 3.0169 3.7859 4.5350 5.7862 5.9007 10.2805 10.3435 12.6023 12.9209 14.6338 14.9252 15.6654 15.6943 k = 0.6250-0.0722 0.4082 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0383 -22.0364 -22.0352 -18.6272 -18.6253 -18.6142 -18.6125 -18.6101 -18.6083 -4.3805 -4.3805 2.5462 3.0169 3.7859 4.5350 5.7862 5.9007 10.2805 10.3435 12.6023 12.9209 14.6338 14.9252 15.6654 15.6943 k = 0.6188-0.0686 0.4185 ( 4428 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0383 -22.0365 -22.0352 -18.6272 -18.6253 -18.6142 -18.6125 -18.6101 -18.6083 -4.3804 -4.3803 2.5465 3.0177 3.7861 4.5360 5.7794 5.8971 10.2870 10.3554 12.6033 12.9219 14.6224 14.9129 15.6508 15.6910 k = 0.6125-0.0650 0.4287 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0383 -22.0365 -22.0352 -18.6272 -18.6252 -18.6142 -18.6125 -18.6101 -18.6084 -4.3798 -4.3798 2.5474 3.0203 3.7866 4.5390 5.7594 5.8863 10.3075 10.3897 12.6063 12.9247 14.5888 14.8771 15.6087 15.6791 k = 0.6062-0.0613 0.4389 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0383 -22.0365 -22.0352 -18.6272 -18.6252 -18.6142 -18.6125 -18.6101 -18.6084 -4.3790 -4.3789 2.5488 3.0245 3.7874 4.5440 5.7278 5.8678 10.3437 10.4437 12.6114 12.9295 14.5356 14.8207 15.5434 15.6539 k = 0.6000-0.0577 0.4491 ( 4430 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0382 -22.0365 -22.0352 -18.6272 -18.6251 -18.6142 -18.6125 -18.6102 -18.6084 -4.3778 -4.3777 2.5508 3.0305 3.7885 4.5510 5.6862 5.8414 10.3962 10.5152 12.6184 12.9361 14.4659 14.7468 15.4599 15.6116 k = 0.5938-0.0541 0.4593 ( 4434 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0382 -22.0365 -22.0352 -18.6272 -18.6250 -18.6141 -18.6124 -18.6102 -18.6085 -4.3763 -4.3763 2.5533 3.0380 3.7896 4.5599 5.6367 5.8074 10.4647 10.6024 12.6274 12.9445 14.3832 14.6587 15.3631 15.5512 k = 0.5875-0.0505 0.4695 ( 4435 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0381 -22.0365 -22.0352 -18.6272 -18.6249 -18.6141 -18.6124 -18.6103 -18.6086 -4.3745 -4.3745 2.5562 3.0472 3.7906 4.5707 5.5808 5.7665 10.5486 10.7037 12.6385 12.9548 14.2905 14.5592 15.2565 15.4744 k = 0.5813-0.0469 0.4797 ( 4437 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0380 -22.0365 -22.0353 -18.6272 -18.6248 -18.6140 -18.6123 -18.6104 -18.6086 -4.3725 -4.3725 2.5595 3.0579 3.7914 4.5834 5.5205 5.7197 10.6468 10.8174 12.6515 12.9668 14.1904 14.4508 15.1432 15.3844 k = 0.5750-0.0433 0.4899 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0380 -22.0366 -22.0353 -18.6272 -18.6247 -18.6140 -18.6123 -18.6105 -18.6087 -4.3703 -4.3702 2.5632 3.0701 3.7917 4.5979 5.4572 5.6681 10.7581 10.9421 12.6666 12.9806 14.0852 14.3354 15.0252 15.2842 k = 0.5687-0.0397 0.5001 ( 4434 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0379 -22.0366 -22.0353 -18.6272 -18.6245 -18.6139 -18.6122 -18.6106 -18.6088 -4.3678 -4.3678 2.5670 3.0837 3.7912 4.6141 5.3925 5.6130 10.8810 11.0763 12.6834 12.9960 13.9765 14.2148 14.9043 15.1767 k = 0.5625-0.0361 0.5103 ( 4425 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0378 -22.0366 -22.0353 -18.6272 -18.6244 -18.6138 -18.6122 -18.6107 -18.6089 -4.3653 -4.3653 2.5710 3.0986 3.7897 4.6320 5.3280 5.5557 11.0144 11.2184 12.7021 13.0130 13.8661 14.0905 14.7816 15.0644 k = 0.5563-0.0325 0.5205 ( 4427 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0377 -22.0366 -22.0353 -18.6271 -18.6243 -18.6137 -18.6121 -18.6108 -18.6091 -4.3627 -4.3627 2.5749 3.1145 3.7868 4.6513 5.2650 5.4973 11.1569 11.3668 12.7222 13.0313 13.7552 13.9637 14.6583 14.9491 k = 0.5500-0.0289 0.5307 ( 4431 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0377 -22.0367 -22.0353 -18.6271 -18.6241 -18.6136 -18.6121 -18.6109 -18.6092 -4.3600 -4.3600 2.5788 3.1313 3.7824 4.6720 5.2047 5.4394 11.3070 11.5199 12.7432 13.0509 13.6457 13.8357 14.5354 14.8327 k = 0.5437-0.0253 0.5409 ( 4429 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0376 -22.0367 -22.0354 -18.6271 -18.6240 -18.6135 -18.6120 -18.6110 -18.6093 -4.3575 -4.3574 2.5825 3.1488 3.7763 4.6938 5.1483 5.3830 11.4634 11.6755 12.7638 13.0715 13.5395 13.7078 14.4140 14.7166 k = 0.5375-0.0217 0.5511 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0375 -22.0368 -22.0354 -18.6271 -18.6239 -18.6134 -18.6120 -18.6110 -18.6095 -4.3550 -4.3549 2.5858 3.1664 3.7684 4.7163 5.0969 5.3295 11.6244 11.8313 12.7817 13.0931 13.4396 13.5817 14.2951 14.6026 k = 0.5312-0.0180 0.5613 ( 4431 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0375 -22.0368 -22.0354 -18.6270 -18.6238 -18.6132 -18.6120 -18.6111 -18.6096 -4.3527 -4.3526 2.5888 3.1838 3.7590 4.7391 5.0512 5.2803 11.7882 11.9843 12.7918 13.1156 13.3494 13.4608 14.1802 14.4923 k = 0.5250-0.0144 0.5715 ( 4431 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0374 -22.0368 -22.0354 -18.6270 -18.6237 -18.6131 -18.6120 -18.6111 -18.6097 -4.3506 -4.3506 2.5913 3.2003 3.7485 4.7615 5.0117 5.2368 11.9523 12.1306 12.7856 13.1399 13.2686 13.3553 14.0715 14.3884 k = 0.5188-0.0108 0.5818 ( 4429 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0373 -22.0369 -22.0354 -18.6270 -18.6237 -18.6130 -18.6121 -18.6110 -18.6098 -4.3488 -4.3488 2.5933 3.2150 3.7378 4.7823 4.9792 5.2007 12.1134 12.2651 12.7539 13.1653 13.1834 13.2905 13.9722 14.2941 k = 0.5125-0.0072 0.5920 ( 4416 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0373 -22.0369 -22.0354 -18.6270 -18.6236 -18.6128 -18.6122 -18.6110 -18.6099 -4.3475 -4.3475 2.5948 3.2270 3.7282 4.8001 4.9542 5.1735 12.2661 12.3807 12.6947 13.0866 13.1980 13.2708 13.8881 14.2147 k = 0.5062-0.0036 0.6022 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0372 -22.0370 -22.0354 -18.6270 -18.6236 -18.6127 -18.6123 -18.6110 -18.6100 -4.3466 -4.3466 2.5956 3.2349 3.7211 4.8122 4.9382 5.1567 12.4024 12.4651 12.6152 13.0124 13.2159 13.2789 13.8288 14.1581 k = 0.5000 0.0000 0.6124 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0372 -22.0370 -22.0354 -18.6270 -18.6236 -18.6126 -18.6124 -18.6110 -18.6100 -4.3463 -4.3463 2.5958 3.2378 3.7185 4.8164 4.9328 5.1511 12.4951 12.4973 12.5419 12.9837 13.2194 13.2888 13.8071 14.1362 k = 0.5000 0.0000 0.6124 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0372 -22.0370 -22.0354 -18.6270 -18.6236 -18.6126 -18.6124 -18.6110 -18.6100 -4.3463 -4.3463 2.5958 3.2378 3.7185 4.8164 4.9328 5.1511 12.4951 12.4973 12.5419 12.9837 13.2194 13.2888 13.8071 14.1362 k = 0.5000 0.0074 0.6019 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0372 -22.0370 -22.0354 -18.6270 -18.6236 -18.6126 -18.6124 -18.6109 -18.6100 -4.3470 -4.3469 2.5959 3.2373 3.7180 4.8110 4.9379 5.1607 12.4751 12.4884 12.5484 12.9764 13.2366 13.2940 13.8091 14.1496 k = 0.5000 0.0148 0.5914 ( 4412 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0372 -22.0370 -22.0354 -18.6270 -18.6236 -18.6127 -18.6125 -18.6109 -18.6100 -4.3488 -4.3488 2.5960 3.2355 3.7171 4.7967 4.9533 5.1875 12.4309 12.4676 12.5476 12.9600 13.2798 13.3113 13.8172 14.1874 k = 0.5000 0.0222 0.5810 ( 4418 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0373 -22.0370 -22.0354 -18.6270 -18.6236 -18.6128 -18.6126 -18.6108 -18.6100 -4.3519 -4.3519 2.5960 3.2319 3.7168 4.7774 4.9784 5.2275 12.3773 12.4353 12.5300 12.9404 13.3253 13.3535 13.8353 14.2446 k = 0.5000 0.0296 0.5705 ( 4422 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0373 -22.0370 -22.0354 -18.6270 -18.6236 -18.6129 -18.6127 -18.6108 -18.6099 -4.3563 -4.3562 2.5959 3.2254 3.7190 4.7569 5.0126 5.2767 12.3185 12.3938 12.4976 12.9175 13.3649 13.4223 13.8661 14.3164 k = 0.5000 0.0370 0.5600 ( 4422 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0374 -22.0369 -22.0354 -18.6270 -18.6237 -18.6130 -18.6128 -18.6107 -18.6099 -4.3617 -4.3617 2.5955 3.2150 3.7255 4.7379 5.0549 5.3327 12.2567 12.3456 12.4547 12.8890 13.4124 13.4994 13.9101 14.3990 k = 0.5000 0.0444 0.5496 ( 4436 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0375 -22.0369 -22.0354 -18.6270 -18.6238 -18.6132 -18.6129 -18.6106 -18.6098 -4.3683 -4.3683 2.5945 3.1997 3.7381 4.7223 5.1041 5.3936 12.1934 12.2930 12.4055 12.8544 13.4682 13.5802 13.9658 14.4900 k = 0.5000 0.0518 0.5391 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0376 -22.0369 -22.0354 -18.6270 -18.6238 -18.6134 -18.6131 -18.6105 -18.6097 -4.3760 -4.3759 2.5928 3.1791 3.7582 4.7114 5.1595 5.4582 12.1293 12.2376 12.3531 12.8144 13.5307 13.6625 14.0312 14.5876 k = 0.5000 0.0592 0.5286 ( 4430 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0377 -22.0369 -22.0354 -18.6270 -18.6239 -18.6136 -18.6133 -18.6104 -18.6097 -4.3846 -4.3846 2.5901 3.1534 3.7863 4.7059 5.2199 5.5258 12.0651 12.1808 12.2993 12.7706 13.5976 13.7448 14.1042 14.6905 k = 0.5000 0.0666 0.5182 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0378 -22.0368 -22.0354 -18.6270 -18.6240 -18.6138 -18.6135 -18.6103 -18.6096 -4.3942 -4.3942 2.5863 3.1231 3.8225 4.7064 5.2847 5.5956 12.0010 12.1234 12.2455 12.7247 13.6668 13.8255 14.1827 14.7976 k = 0.5000 0.0740 0.5077 ( 4436 PWs) bands (ev): -93.0535 -93.0535 -22.0388 -22.0379 -22.0368 -22.0354 -18.6271 -18.6241 -18.6140 -18.6137 -18.6101 -18.6095 -4.4047 -4.4046 2.5811 3.0889 3.8663 4.7134 5.3531 5.6672 11.9372 12.0660 12.1928 12.6780 13.7361 13.9033 14.2647 14.9079 k = 0.5000 0.0814 0.4972 ( 4434 PWs) bands (ev): -93.0535 -93.0535 -22.0389 -22.0380 -22.0368 -22.0353 -18.6271 -18.6242 -18.6142 -18.6139 -18.6100 -18.6094 -4.4159 -4.4157 2.5744 3.0517 3.9176 4.7271 5.4246 5.7402 11.8738 12.0089 12.1421 12.6318 13.8029 13.9765 14.3486 15.0205 k = 0.5000 0.0888 0.4868 ( 4434 PWs) bands (ev): -93.0535 -93.0535 -22.0389 -22.0382 -22.0367 -22.0353 -18.6271 -18.6244 -18.6145 -18.6141 -18.6099 -18.6094 -4.4277 -4.4276 2.5661 3.0123 3.9755 4.7476 5.4986 5.8142 11.8107 11.9523 12.0941 12.5867 13.8639 14.0437 14.4326 15.1339 k = 0.5000 0.0962 0.4763 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0390 -22.0383 -22.0367 -22.0353 -18.6271 -18.6245 -18.6147 -18.6143 -18.6098 -18.6093 -4.4402 -4.4400 2.5563 2.9715 4.0395 4.7750 5.5747 5.8888 11.7479 11.8960 12.0495 12.5437 13.9145 14.1039 14.5153 15.2461 k = 0.5000 0.1036 0.4658 ( 4434 PWs) bands (ev): -93.0535 -93.0535 -22.0391 -22.0385 -22.0366 -22.0353 -18.6272 -18.6247 -18.6149 -18.6145 -18.6096 -18.6092 -4.4531 -4.4529 2.5449 2.9298 4.1092 4.8089 5.6526 5.9638 11.6852 11.8398 12.0089 12.5031 13.9483 14.1564 14.5953 15.3532 k = 0.5000 0.1110 0.4554 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0392 -22.0386 -22.0366 -22.0354 -18.6272 -18.6248 -18.6152 -18.6148 -18.6095 -18.6091 -4.4664 -4.4662 2.5321 2.8877 4.1840 4.8492 5.7319 6.0389 11.6225 11.7836 11.9728 12.4656 13.9587 14.2007 14.6712 15.4474 k = 0.5000 0.1184 0.4449 ( 4434 PWs) bands (ev): -93.0535 -93.0535 -22.0393 -22.0388 -22.0366 -22.0354 -18.6273 -18.6250 -18.6154 -18.6150 -18.6094 -18.6090 -4.4800 -4.4798 2.5179 2.8457 4.2634 4.8956 5.8124 6.1138 11.5596 11.7268 11.9415 12.4315 13.9409 14.2344 14.7421 15.5139 k = 0.5000 0.1258 0.4344 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0394 -22.0389 -22.0365 -22.0354 -18.6273 -18.6252 -18.6156 -18.6152 -18.6093 -18.6089 -4.4939 -4.4936 2.5026 2.8040 4.3470 4.9476 5.8938 6.1884 11.4963 11.6692 11.9155 12.4010 13.8942 14.2522 14.8071 15.5375 k = 0.5000 0.1332 0.4240 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0395 -22.0391 -22.0365 -22.0354 -18.6274 -18.6254 -18.6159 -18.6154 -18.6091 -18.6088 -4.5078 -4.5076 2.4864 2.7630 4.4343 5.0046 5.9760 6.2624 11.4324 11.6105 11.8949 12.3745 13.8216 14.2469 14.8659 15.5272 k = 0.5000 0.1406 0.4135 ( 4434 PWs) bands (ev): -93.0535 -93.0535 -22.0396 -22.0392 -22.0364 -22.0354 -18.6275 -18.6256 -18.6161 -18.6157 -18.6090 -18.6087 -4.5217 -4.5215 2.4694 2.7229 4.5247 5.0661 6.0589 6.3357 11.3676 11.5501 11.8798 12.3520 13.7283 14.2121 14.9192 15.5114 k = 0.5000 0.1480 0.4030 ( 4444 PWs) bands (ev): -93.0535 -93.0535 -22.0397 -22.0394 -22.0364 -22.0354 -18.6276 -18.6258 -18.6163 -18.6159 -18.6089 -18.6087 -4.5356 -4.5354 2.4519 2.6838 4.6179 5.1313 6.1423 6.4080 11.3017 11.4876 11.8703 12.3338 13.6201 14.1456 14.9687 15.5081 k = 0.5000 0.1554 0.3925 ( 4436 PWs) bands (ev): -93.0535 -93.0535 -22.0398 -22.0395 -22.0364 -22.0354 -18.6276 -18.6260 -18.6165 -18.6161 -18.6088 -18.6086 -4.5493 -4.5490 2.4342 2.6460 4.7134 5.1997 6.2262 6.4794 11.2346 11.4227 11.8664 12.3199 13.5025 14.0512 15.0157 15.5205 k = 0.5000 0.1628 0.3821 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0399 -22.0396 -22.0363 -22.0354 -18.6277 -18.6263 -18.6167 -18.6163 -18.6086 -18.6085 -4.5627 -4.5625 2.4164 2.6096 4.8104 5.2703 6.3105 6.5498 11.1659 11.3547 11.8680 12.3101 13.3805 13.9361 15.0605 15.5434 k = 0.5000 0.1702 0.3716 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0400 -22.0398 -22.0363 -22.0354 -18.6278 -18.6265 -18.6169 -18.6165 -18.6085 -18.6084 -4.5758 -4.5756 2.3988 2.5746 4.9085 5.3424 6.3952 6.6191 11.0953 11.2833 11.8750 12.3044 13.2578 13.8079 15.1020 15.5701 k = 0.5000 0.1776 0.3611 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0401 -22.0399 -22.0363 -22.0354 -18.6279 -18.6267 -18.6170 -18.6166 -18.6084 -18.6083 -4.5886 -4.5883 2.3815 2.5411 5.0070 5.4151 6.4803 6.6873 11.0226 11.2080 11.8872 12.3026 13.1378 13.6731 15.1384 15.5945 k = 0.5000 0.1850 0.3507 ( 4442 PWs) bands (ev): -93.0535 -93.0535 -22.0402 -22.0400 -22.0362 -22.0355 -18.6281 -18.6269 -18.6172 -18.6168 -18.6083 -18.6082 -4.6008 -4.6006 2.3648 2.5094 5.1052 5.4875 6.5656 6.7544 10.9475 11.1285 11.9044 12.3043 13.0233 13.5367 15.1680 15.6114 k = 0.5000 0.1925 0.3402 ( 4434 PWs) bands (ev): -93.0535 -93.0535 -22.0403 -22.0402 -22.0362 -22.0355 -18.6282 -18.6272 -18.6173 -18.6170 -18.6082 -18.6081 -4.6125 -4.6122 2.3488 2.4793 5.2023 5.5586 6.6512 6.8206 10.8702 11.0449 11.9262 12.3089 12.9164 13.4022 15.1893 15.6174 k = 0.5000 0.1999 0.3297 ( 4442 PWs) bands (ev): -93.0535 -93.0535 -22.0404 -22.0403 -22.0361 -22.0355 -18.6283 -18.6274 -18.6174 -18.6171 -18.6081 -18.6081 -4.6236 -4.6233 2.3337 2.4511 5.2975 5.6275 6.7367 6.8859 10.7904 10.9573 11.9523 12.3157 12.8190 13.2724 15.2012 15.6100 k = 0.5000 0.2073 0.3193 ( 4442 PWs) bands (ev): -93.0535 -93.0535 -22.0405 -22.0404 -22.0361 -22.0355 -18.6284 -18.6276 -18.6176 -18.6172 -18.6080 -18.6080 -4.6340 -4.6338 2.3196 2.4246 5.3900 5.6934 6.8220 6.9504 10.7086 10.8662 11.9820 12.3236 12.7327 13.1493 15.2034 15.5884 k = 0.5000 0.2147 0.3088 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0405 -22.0405 -22.0361 -22.0355 -18.6285 -18.6278 -18.6177 -18.6174 -18.6079 -18.6079 -4.6436 -4.6434 2.3066 2.4000 5.4789 5.7552 6.9065 7.0140 10.6252 10.7725 12.0147 12.3312 12.6589 13.0346 15.1963 15.5536 k = 0.5000 0.2221 0.2983 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0406 -22.0406 -22.0360 -22.0356 -18.6286 -18.6280 -18.6178 -18.6175 -18.6079 -18.6078 -4.6526 -4.6524 2.2949 2.3773 5.5634 5.8122 6.9897 7.0766 10.5412 10.6775 12.0496 12.3363 12.5994 12.9294 15.1811 15.5073 k = 0.5000 0.2295 0.2879 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0407 -22.0407 -22.0360 -22.0356 -18.6287 -18.6281 -18.6178 -18.6176 -18.6078 -18.6078 -4.6606 -4.6605 2.2846 2.3566 5.6426 5.8636 7.0705 7.1380 10.4579 10.5827 12.0856 12.3363 12.5559 12.8345 15.1597 15.4525 k = 0.5000 0.2369 0.2774 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0407 -22.0407 -22.0360 -22.0356 -18.6288 -18.6283 -18.6179 -18.6177 -18.6077 -18.6077 -4.6679 -4.6677 2.2758 2.3377 5.7157 5.9088 7.1479 7.1976 10.3768 10.4897 12.1215 12.3293 12.5290 12.7509 15.1345 15.3924 k = 0.5000 0.2443 0.2669 ( 4442 PWs) bands (ev): -93.0535 -93.0535 -22.0408 -22.0408 -22.0359 -22.0356 -18.6289 -18.6285 -18.6179 -18.6177 -18.6077 -18.6077 -4.6742 -4.6741 2.2685 2.3209 5.7821 5.9472 7.2203 7.2544 10.3003 10.4006 12.1557 12.3165 12.5162 12.6791 15.1080 15.3303 k = 0.5000 0.2517 0.2565 ( 4444 PWs) bands (ev): -93.0535 -93.0535 -22.0409 -22.0408 -22.0359 -22.0356 -18.6289 -18.6286 -18.6180 -18.6178 -18.6076 -18.6076 -4.6796 -4.6795 2.2628 2.3059 5.8411 5.9783 7.2860 7.3074 10.2307 10.3176 12.1865 12.3016 12.5125 12.6198 15.0830 15.2690 k = 0.5000 0.2591 0.2460 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0409 -22.0409 -22.0359 -22.0357 -18.6290 -18.6287 -18.6180 -18.6179 -18.6076 -18.6076 -4.6841 -4.6840 2.2588 2.2930 5.8923 6.0017 7.3432 7.3550 10.1707 10.2430 12.2119 12.2881 12.5129 12.5740 15.0620 15.2114 k = 0.5000 0.2665 0.2355 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0409 -22.0409 -22.0358 -22.0357 -18.6290 -18.6288 -18.6180 -18.6179 -18.6076 -18.6076 -4.6876 -4.6875 2.2565 2.2820 5.9354 6.0172 7.3900 7.3952 10.1230 10.1791 12.2304 12.2776 12.5140 12.5419 15.0473 15.1598 k = 0.5000 0.2739 0.2251 ( 4454 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0410 -22.0358 -22.0357 -18.6290 -18.6289 -18.6180 -18.6180 -18.6075 -18.6075 -4.6901 -4.6900 2.2561 2.2730 5.9702 6.0246 7.4245 7.4262 10.0898 10.1283 12.2424 12.2698 12.5143 12.5230 15.0408 15.1160 k = 0.5000 0.2813 0.2146 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0410 -22.0358 -22.0357 -18.6290 -18.6289 -18.6180 -18.6180 -18.6075 -18.6075 -4.6916 -4.6915 2.2575 2.2659 5.9965 6.0237 7.4456 7.4459 10.0733 10.0929 12.2503 12.2632 12.5135 12.5146 15.0439 15.0816 k = 0.5000 0.2887 0.2041 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0410 -22.0358 -22.0358 -18.6290 -18.6290 -18.6180 -18.6180 -18.6075 -18.6075 -4.6921 -4.6921 2.2607 2.2607 6.0143 6.0143 7.4527 7.4527 10.0743 10.0743 12.2568 12.2568 12.5127 12.5127 15.0574 15.0574 k = 0.5000 0.2887 0.2041 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0410 -22.0358 -22.0358 -18.6290 -18.6290 -18.6180 -18.6180 -18.6075 -18.6075 -4.6921 -4.6921 2.2607 2.2607 6.0143 6.0143 7.4527 7.4527 10.0743 10.0743 12.2568 12.2568 12.5127 12.5127 15.0574 15.0574 k = 0.4962 0.2865 0.2165 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0410 -22.0358 -22.0357 -18.6290 -18.6289 -18.6180 -18.6180 -18.6075 -18.6075 -4.6915 -4.6915 2.2574 2.2660 5.9960 6.0238 7.4454 7.4455 10.0735 10.0936 12.2501 12.2633 12.5140 12.5142 15.0437 15.0823 k = 0.4924 0.2843 0.2289 ( 4454 PWs) bands (ev): -93.0535 -93.0535 -22.0410 -22.0409 -22.0358 -22.0357 -18.6290 -18.6289 -18.6180 -18.6180 -18.6075 -18.6075 -4.6900 -4.6899 2.2561 2.2733 5.9687 6.0245 7.4236 7.4246 10.0910 10.1304 12.2425 12.2694 12.5183 12.5198 15.0409 15.1179 k = 0.4886 0.2821 0.2412 ( 4444 PWs) bands (ev): -93.0535 -93.0535 -22.0409 -22.0409 -22.0358 -22.0357 -18.6290 -18.6288 -18.6180 -18.6179 -18.6076 -18.6076 -4.6874 -4.6873 2.2567 2.2827 5.9326 6.0164 7.3883 7.3914 10.1260 10.1831 12.2327 12.2737 12.5272 12.5316 15.0481 15.1632 k = 0.4848 0.2799 0.2536 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0409 -22.0409 -22.0359 -22.0357 -18.6290 -18.6287 -18.6180 -18.6179 -18.6076 -18.6076 -4.6837 -4.6836 2.2591 2.2941 5.8878 5.9998 7.3412 7.3480 10.1761 10.2490 12.2199 12.2744 12.5436 12.5519 15.0637 15.2166 k = 0.4811 0.2777 0.2660 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0408 -22.0408 -22.0359 -22.0356 -18.6289 -18.6286 -18.6180 -18.6178 -18.6076 -18.6076 -4.6790 -4.6789 2.2634 2.3076 5.8345 5.9748 7.2842 7.2964 10.2390 10.3252 12.2043 12.2702 12.5698 12.5819 15.0857 15.2759 k = 0.4773 0.2756 0.2784 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0408 -22.0408 -22.0359 -22.0356 -18.6288 -18.6284 -18.6179 -18.6177 -18.6077 -18.6077 -4.6734 -4.6732 2.2694 2.3231 5.7730 5.9417 7.2196 7.2388 10.3116 10.4083 12.1876 12.2615 12.6070 12.6223 15.1114 15.3387 k = 0.4735 0.2734 0.2907 ( 4445 PWs) bands (ev): -93.0535 -93.0535 -22.0407 -22.0407 -22.0360 -22.0356 -18.6288 -18.6283 -18.6179 -18.6177 -18.6077 -18.6077 -4.6667 -4.6666 2.2771 2.3407 5.7038 5.9008 7.1495 7.1768 10.3906 10.4948 12.1722 12.2504 12.6551 12.6726 15.1380 15.4016 k = 0.4697 0.2712 0.3031 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0407 -22.0406 -22.0360 -22.0356 -18.6287 -18.6281 -18.6178 -18.6176 -18.6078 -18.6078 -4.6592 -4.6590 2.2864 2.3603 5.6275 5.8525 7.0759 7.1122 10.4726 10.5809 12.1616 12.2398 12.7131 12.7323 15.1621 15.4610 k = 0.4659 0.2690 0.3155 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0406 -22.0406 -22.0360 -22.0355 -18.6286 -18.6279 -18.6177 -18.6175 -18.6079 -18.6078 -4.6507 -4.6506 2.2973 2.3820 5.5446 5.7972 7.0005 7.0461 10.5541 10.6625 12.1593 12.2333 12.7802 12.8007 15.1806 15.5127 k = 0.4621 0.2668 0.3278 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0405 -22.0405 -22.0361 -22.0355 -18.6285 -18.6277 -18.6176 -18.6173 -18.6080 -18.6079 -4.6415 -4.6412 2.3095 2.4056 5.4559 5.7355 6.9247 6.9795 10.6313 10.7353 12.1693 12.2344 12.8553 12.8772 15.1902 15.5523 k = 0.4583 0.2646 0.3402 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0404 -22.0404 -22.0361 -22.0355 -18.6284 -18.6275 -18.6175 -18.6172 -18.6081 -18.6080 -4.6314 -4.6311 2.3230 2.4313 5.3622 5.6682 6.8495 6.9131 10.7006 10.7957 12.1951 12.2466 12.9374 12.9610 15.1884 15.5755 k = 0.4545 0.2624 0.3526 ( 4441 PWs) bands (ev): -93.0535 -93.0535 -22.0403 -22.0403 -22.0361 -22.0355 -18.6282 -18.6273 -18.6174 -18.6171 -18.6082 -18.6081 -4.6205 -4.6203 2.3377 2.4588 5.2644 5.5960 6.7757 6.8474 10.7587 10.8407 12.2392 12.2729 13.0259 13.0516 15.1733 15.5787 k = 0.4508 0.2602 0.3649 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0402 -22.0402 -22.0362 -22.0355 -18.6281 -18.6271 -18.6173 -18.6169 -18.6083 -18.6081 -4.6090 -4.6088 2.3534 2.4883 5.1633 5.5199 6.7038 6.7828 10.8034 10.8690 12.3028 12.3156 13.1197 13.1483 15.1439 15.5603 k = 0.4470 0.2581 0.3773 ( 4439 PWs) bands (ev): -93.0535 -93.0535 -22.0401 -22.0400 -22.0362 -22.0355 -18.6280 -18.6269 -18.6171 -18.6167 -18.6084 -18.6082 -4.5969 -4.5967 2.3699 2.5196 5.0597 5.4408 6.6341 6.7195 10.8333 10.8813 12.3755 12.3851 13.2180 13.2504 15.1006 15.5202 k = 0.4432 0.2559 0.3897 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0400 -22.0399 -22.0363 -22.0354 -18.6279 -18.6267 -18.6170 -18.6166 -18.6085 -18.6083 -4.5843 -4.5840 2.3870 2.5526 4.9544 5.3597 6.5669 6.6577 10.8487 10.8792 12.4522 12.4837 13.3196 13.3573 15.0446 15.4605 k = 0.4394 0.2537 0.4021 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0399 -22.0398 -22.0363 -22.0354 -18.6278 -18.6265 -18.6168 -18.6164 -18.6086 -18.6084 -4.5712 -4.5709 2.4046 2.5873 4.8483 5.2777 6.5022 6.5976 10.8510 10.8655 12.5438 12.5957 13.4231 13.4681 14.9784 15.3846 k = 0.4356 0.2515 0.4144 ( 4437 PWs) bands (ev): -93.0535 -93.0535 -22.0398 -22.0397 -22.0363 -22.0354 -18.6276 -18.6263 -18.6166 -18.6161 -18.6087 -18.6084 -4.5577 -4.5575 2.4224 2.6235 4.7420 5.1959 6.4400 6.5392 10.8422 10.8427 12.6479 12.7178 13.5264 13.5819 14.9055 15.2966 k = 0.4318 0.2493 0.4268 ( 4437 PWs) bands (ev): -93.0535 -93.0535 -22.0397 -22.0395 -22.0364 -22.0354 -18.6275 -18.6261 -18.6164 -18.6159 -18.6089 -18.6085 -4.5439 -4.5437 2.4401 2.6612 4.6365 5.1151 6.3803 6.4826 10.8132 10.8245 12.7615 12.8471 13.6267 13.6974 14.8306 15.2007 k = 0.4280 0.2471 0.4392 ( 4435 PWs) bands (ev): -93.0535 -93.0535 -22.0396 -22.0394 -22.0364 -22.0354 -18.6274 -18.6260 -18.6162 -18.6157 -18.6090 -18.6086 -4.5300 -4.5298 2.4575 2.7001 4.5323 5.0365 6.3231 6.4279 10.7791 10.8002 12.8816 12.9804 13.7195 13.8130 14.7602 15.1017 k = 0.4242 0.2449 0.4515 ( 4433 PWs) bands (ev): -93.0535 -93.0535 -22.0395 -22.0393 -22.0364 -22.0354 -18.6274 -18.6258 -18.6160 -18.6154 -18.6091 -18.6086 -4.5160 -4.5158 2.4742 2.7400 4.4302 4.9608 6.2683 6.3751 10.7418 10.7709 13.0049 13.1148 13.7980 13.9257 14.7033 15.0052 k = 0.4205 0.2427 0.4639 ( 4430 PWs) bands (ev): -93.0535 -93.0535 -22.0394 -22.0391 -22.0365 -22.0353 -18.6273 -18.6256 -18.6158 -18.6152 -18.6093 -18.6087 -4.5020 -4.5018 2.4901 2.7806 4.3309 4.8891 6.2160 6.3244 10.7026 10.7382 13.1272 13.2467 13.8536 14.0314 14.6717 14.9187 k = 0.4167 0.2406 0.4763 ( 4430 PWs) bands (ev): -93.0535 -93.0535 -22.0393 -22.0390 -22.0365 -22.0353 -18.6272 -18.6255 -18.6156 -18.6149 -18.6094 -18.6087 -4.4882 -4.4880 2.5048 2.8216 4.2353 4.8220 6.1661 6.2757 10.6623 10.7033 13.2425 13.3713 13.8806 14.1231 14.6760 14.8534 k = 0.4129 0.2384 0.4887 ( 4438 PWs) bands (ev): -93.0535 -93.0535 -22.0392 -22.0389 -22.0365 -22.0353 -18.6272 -18.6254 -18.6154 -18.6146 -18.6095 -18.6087 -4.4746 -4.4744 2.5179 2.8624 4.1441 4.7604 6.1186 6.2293 10.6218 10.6671 13.3399 13.4813 13.8861 14.1925 14.7188 14.8240 k = 0.4091 0.2362 0.5010 ( 4440 PWs) bands (ev): -93.0535 -93.0535 -22.0391 -22.0388 -22.0366 -22.0353 -18.6271 -18.6253 -18.6153 -18.6143 -18.6097 -18.6088 -4.4614 -4.4612 2.5293 2.9023 4.0585 4.7049 6.0735 6.1850 10.5815 10.6304 13.4005 13.5653 13.8950 14.2387 14.7929 14.8417 k = 0.4053 0.2340 0.5134 ( 4439 PWs) bands (ev): -93.0535 -93.0535 -22.0390 -22.0387 -22.0366 -22.0353 -18.6271 -18.6252 -18.6151 -18.6141 -18.6098 -18.6088 -4.4487 -4.4485 2.5387 2.9406 3.9797 4.6561 6.0309 6.1431 10.5420 10.5938 13.4047 13.6084 13.9361 14.2785 14.8877 14.9030 k = 0.4015 0.2318 0.5258 ( 4445 PWs) bands (ev): -93.0535 -93.0535 -22.0389 -22.0386 -22.0366 -22.0353 -18.6271 -18.6252 -18.6149 -18.6138 -18.6099 -18.6088 -4.4366 -4.4365 2.5460 2.9758 3.9090 4.6145 5.9908 6.1036 10.5035 10.5578 13.3557 13.6018 14.0127 14.3342 14.9927 14.9944 k = 0.3977 0.2296 0.5381 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0388 -22.0385 -22.0366 -22.0352 -18.6271 -18.6251 -18.6148 -18.6135 -18.6100 -18.6087 -4.4253 -4.4252 2.5512 3.0066 3.8485 4.5805 5.9533 6.0666 10.4664 10.5226 13.2737 13.5512 14.1091 14.4115 15.0972 15.1070 k = 0.3939 0.2274 0.5505 ( 4443 PWs) bands (ev): -93.0535 -93.0535 -22.0388 -22.0384 -22.0366 -22.0352 -18.6271 -18.6251 -18.6146 -18.6133 -18.6101 -18.6087 -4.4149 -4.4148 2.5542 3.0309 3.8001 4.5541 5.9184 6.0321 10.4308 10.4887 13.1739 13.4709 14.2116 14.5027 15.2071 15.2209 k = 0.3902 0.2253 0.5629 ( 4439 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0384 -22.0366 -22.0352 -18.6271 -18.6251 -18.6145 -18.6130 -18.6102 -18.6086 -4.4055 -4.4054 2.5552 3.0468 3.7660 4.5355 5.8862 6.0002 10.3969 10.4562 13.0648 13.3730 14.3126 14.5985 15.3163 15.3326 k = 0.3864 0.2231 0.5753 ( 4431 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0383 -22.0366 -22.0352 -18.6271 -18.6251 -18.6144 -18.6128 -18.6102 -18.6086 -4.3973 -4.3972 2.5545 3.0529 3.7479 4.5246 5.8568 5.9711 10.3648 10.4254 12.9510 13.2652 14.4076 14.6924 15.4201 15.4386 k = 0.3826 0.2209 0.5876 ( 4431 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0383 -22.0365 -22.0352 -18.6271 -18.6252 -18.6143 -18.6127 -18.6102 -18.6085 -4.3903 -4.3902 2.5525 3.0490 3.7461 4.5211 5.8303 5.9447 10.3347 10.3962 12.8349 13.1523 14.4939 14.7798 15.5146 15.5359 k = 0.3788 0.2187 0.6000 ( 4432 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0383 -22.0365 -22.0352 -18.6272 -18.6252 -18.6143 -18.6126 -18.6102 -18.6084 -4.3847 -4.3846 2.5495 3.0361 3.7596 4.5247 5.8067 5.9212 10.3066 10.3689 12.7183 13.0369 14.5696 14.8580 15.5970 15.6217 k = 0.3750 0.2165 0.6124 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0383 -22.0364 -22.0352 -18.6272 -18.6253 -18.6142 -18.6125 -18.6101 -18.6083 -4.3805 -4.3805 2.5462 3.0169 3.7859 4.5350 5.7862 5.9007 10.2805 10.3435 12.6023 12.9209 14.6338 14.9252 15.6654 15.6943 k = 0.6250-0.0722 0.4082 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0383 -22.0364 -22.0352 -18.6272 -18.6253 -18.6142 -18.6125 -18.6101 -18.6083 -4.3805 -4.3805 2.5462 3.0169 3.7859 4.5350 5.7862 5.9007 10.2805 10.3435 12.6023 12.9209 14.6338 14.9252 15.6654 15.6943 k = 0.6188-0.0830 0.4082 ( 4424 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0383 -22.0364 -22.0352 -18.6273 -18.6254 -18.6142 -18.6125 -18.6099 -18.6082 -4.3755 -4.3755 2.5407 2.9808 3.8414 4.5592 5.7565 5.8706 10.2395 10.3034 12.4124 12.7293 14.7304 15.0269 15.7685 15.8043 k = 0.6125-0.0938 0.4082 ( 4424 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0384 -22.0363 -22.0352 -18.6274 -18.6255 -18.6141 -18.6125 -18.6097 -18.6080 -4.3713 -4.3712 2.5351 2.9445 3.9016 4.5870 5.7301 5.8433 10.1992 10.2637 12.2247 12.5380 14.8275 15.1293 15.8752 15.9167 k = 0.6062-0.1046 0.4082 ( 4416 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0384 -22.0362 -22.0352 -18.6275 -18.6257 -18.6141 -18.6125 -18.6095 -18.6079 -4.3678 -4.3678 2.5296 2.9085 3.9654 4.6177 5.7073 5.8190 10.1594 10.2243 12.0406 12.3488 14.9248 15.2316 15.9842 16.0307 k = 0.6000-0.1155 0.4082 ( 4412 PWs) bands (ev): -93.0535 -93.0535 -22.0384 -22.0384 -22.0362 -22.0352 -18.6276 -18.6258 -18.6141 -18.6126 -18.6092 -18.6077 -4.3650 -4.3650 2.5239 2.8732 4.0318 4.6505 5.6886 5.7978 10.1201 10.1850 11.8613 12.1632 15.0221 15.3331 16.0949 16.1457 k = 0.5938-0.1263 0.4082 ( 4412 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0384 -22.0361 -22.0352 -18.6277 -18.6260 -18.6140 -18.6126 -18.6089 -18.6075 -4.3628 -4.3628 2.5184 2.8389 4.1000 4.6843 5.6743 5.7800 10.0811 10.1455 11.6880 11.9825 15.1191 15.4331 16.2065 16.2609 k = 0.5875-0.1371 0.4082 ( 4416 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0384 -22.0360 -22.0352 -18.6278 -18.6262 -18.6140 -18.6127 -18.6087 -18.6074 -4.3611 -4.3611 2.5129 2.8059 4.1690 4.7181 5.6650 5.7658 10.0422 10.1054 11.5221 11.8078 15.2154 15.5310 16.3185 16.3758 k = 0.5813-0.1479 0.4082 ( 4412 PWs) bands (ev): -93.0535 -93.0535 -22.0385 -22.0384 -22.0360 -22.0352 -18.6279 -18.6264 -18.6140 -18.6128 -18.6084 -18.6072 -4.3599 -4.3599 2.5077 2.7743 4.2380 4.7508 5.6610 5.7554 10.0032 10.0645 11.3650 11.6402 15.3109 15.6260 16.4303 16.4899 k = 0.5750-0.1588 0.4082 ( 4416 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0384 -22.0359 -22.0352 -18.6280 -18.6265 -18.6140 -18.6129 -18.6082 -18.6071 -4.3590 -4.3590 2.5029 2.7441 4.3060 4.7811 5.6626 5.7489 9.9639 10.0223 11.2179 11.4809 15.4049 15.7174 16.5413 16.6024 k = 0.5687-0.1696 0.4082 ( 4416 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0384 -22.0358 -22.0353 -18.6281 -18.6267 -18.6139 -18.6129 -18.6080 -18.6069 -4.3585 -4.3585 2.4986 2.7156 4.3722 4.8081 5.6700 5.7465 9.9240 9.9783 11.0823 11.3309 15.4973 15.8043 16.6511 16.7127 k = 0.5625-0.1804 0.4082 ( 4424 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0385 -22.0358 -22.0353 -18.6282 -18.6269 -18.6139 -18.6130 -18.6077 -18.6068 -4.3583 -4.3583 2.4949 2.6888 4.4357 4.8311 5.6828 5.7482 9.8835 9.9322 10.9595 11.1914 15.5874 15.8859 16.7590 16.8201 k = 0.5563-0.1912 0.4082 ( 4420 PWs) bands (ev): -93.0535 -93.0535 -22.0386 -22.0385 -22.0357 -22.0353 -18.6282 -18.6271 -18.6139 -18.6131 -18.6075 -18.6067 -4.3582 -4.3582 2.4919 2.6637 4.4959 4.8495 5.7005 5.7538 9.8421 9.8841 10.8508 11.0635 15.6747 15.9612 16.8644 16.9240 k = 0.5500-0.2021 0.4082 ( 4424 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0385 -22.0357 -22.0353 -18.6283 -18.6272 -18.6139 -18.6132 -18.6073 -18.6066 -4.3584 -4.3583 2.4898 2.6402 4.5519 4.8632 5.7221 5.7631 9.8001 9.8341 10.7568 10.9479 15.7587 16.0293 16.9664 17.0233 k = 0.5437-0.2129 0.4082 ( 4410 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0385 -22.0356 -22.0353 -18.6283 -18.6274 -18.6139 -18.6132 -18.6071 -18.6065 -4.3586 -4.3586 2.4887 2.6186 4.6033 4.8722 5.7462 5.7755 9.7579 9.7835 10.6780 10.8456 15.8386 16.0891 17.0643 17.1171 k = 0.5375-0.2237 0.4082 ( 4422 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0385 -22.0356 -22.0353 -18.6284 -18.6276 -18.6138 -18.6133 -18.6070 -18.6064 -4.3588 -4.3588 2.4885 2.5987 4.6498 4.8769 5.7713 5.7903 9.7163 9.7336 10.6138 10.7567 15.9137 16.1397 17.1567 17.2044 k = 0.5312-0.2345 0.4082 ( 4422 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0386 -22.0355 -22.0353 -18.6284 -18.6277 -18.6138 -18.6134 -18.6068 -18.6064 -4.3591 -4.3591 2.4896 2.5805 4.6913 4.8775 5.7957 5.8063 9.6765 9.6866 10.5636 10.6813 15.9831 16.1802 17.2423 17.2836 k = 0.5250-0.2454 0.4082 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0386 -22.0355 -22.0353 -18.6284 -18.6278 -18.6138 -18.6134 -18.6067 -18.6064 -4.3594 -4.3594 2.4920 2.5641 4.7278 4.8745 5.8177 5.8224 9.6401 9.6446 10.5262 10.6191 16.0461 16.2100 17.3191 17.3531 k = 0.5188-0.2562 0.4082 ( 4426 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0386 -22.0355 -22.0353 -18.6284 -18.6280 -18.6137 -18.6135 -18.6066 -18.6063 -4.3597 -4.3597 2.4956 2.5494 4.7595 4.8680 5.8362 5.8371 9.6089 9.6098 10.5008 10.5694 16.1015 16.2283 17.3848 17.4108 k = 0.5125-0.2670 0.4082 ( 4442 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0386 -22.0354 -22.0353 -18.6284 -18.6281 -18.6137 -18.6135 -18.6065 -18.6063 -4.3599 -4.3599 2.5007 2.5364 4.7868 4.8584 5.8491 5.8498 9.5840 9.5846 10.4863 10.5314 16.1485 16.2350 17.4365 17.4539 k = 0.5062-0.2778 0.4082 ( 4446 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0387 -22.0354 -22.0354 -18.6283 -18.6282 -18.6137 -18.6136 -18.6064 -18.6063 -4.3600 -4.3600 2.5072 2.5250 4.8100 4.8456 5.8572 5.8580 9.5683 9.5690 10.4822 10.5046 16.1861 16.2300 17.4710 17.4797 k = 0.5000-0.2887 0.4082 ( 4456 PWs) bands (ev): -93.0535 -93.0535 -22.0387 -22.0387 -22.0354 -22.0354 -18.6282 -18.6282 -18.6136 -18.6136 -18.6064 -18.6064 -4.3600 -4.3600 2.5153 2.5153 4.8295 4.8295 5.8604 5.8604 9.5634 9.5634 10.4882 10.4882 16.2135 16.2135 17.4857 17.4857 Writing output data file BePo.save init_run : 4.09s CPU 13.21s WALL ( 1 calls) electrons : 265.03s CPU 270.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.42s CPU 1.54s WALL ( 1 calls) Called by electrons: c_bands : 265.01s CPU 269.95s WALL ( 1 calls) v_of_rho : 0.22s CPU 0.95s WALL ( 1 calls) v_h : 0.00s CPU 0.05s WALL ( 1 calls) v_xc : 0.21s CPU 0.58s WALL ( 1 calls) newd : 0.46s CPU 0.57s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.09s WALL ( 361 calls) cegterg : 225.68s CPU 227.32s WALL ( 542 calls) Called by sum_band: Called by *egterg: h_psi : 140.38s CPU 145.08s WALL ( 9299 calls) s_psi : 5.61s CPU 6.13s WALL ( 9299 calls) g_psi : 0.40s CPU 0.48s WALL ( 8396 calls) cdiaghg : 46.10s CPU 44.57s WALL ( 8757 calls) cegterg:over : 21.36s CPU 18.93s WALL ( 8396 calls) cegterg:upda : 2.79s CPU 4.96s WALL ( 8396 calls) cegterg:last : 3.43s CPU 4.29s WALL ( 2287 calls) Called by h_psi: h_psi:vloc : 127.05s CPU 131.07s WALL ( 9299 calls) h_psi:vnl : 13.20s CPU 13.62s WALL ( 9299 calls) add_vuspsi : 2.24s CPU 4.76s WALL ( 9299 calls) General routines calbec : 10.93s CPU 8.77s WALL ( 9299 calls) fft : 0.31s CPU 1.36s WALL ( 19 calls) ffts : 0.02s CPU 0.09s WALL ( 4 calls) fftw : 118.30s CPU 119.97s WALL ( 738640 calls) interpolate : 0.04s CPU 0.12s WALL ( 4 calls) davcio : 0.02s CPU 1.51s WALL ( 722 calls) Parallel routines fft_scatter : 79.02s CPU 76.47s WALL ( 738663 calls) PWSCF : 5m 5.76s CPU 6m44.46s WALL This run was terminated on: 0:43:59 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=