Program PWSCF v.5.1.1 starts on 27Aug2015 at 8:18:36 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: ./PdC.save/ file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 9 2 582 125 19 Max 26 10 3 585 136 25 Sum 1225 439 139 27989 6231 1067 bravais-lattice index = 14 lattice parameter (alat) = 6.2937 a.u. unit-cell volume = 176.2785 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 448.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.293681 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pd 10.00 106.42000 Pd( 1.00) C 4.00 12.01070 C( 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= 442 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022624 k( 2) = ( 0.0074627 -0.0043086 0.0060933), wk = 0.0022624 k( 3) = ( 0.0149254 -0.0086172 0.0121865), wk = 0.0022624 k( 4) = ( 0.0223881 -0.0129258 0.0182798), wk = 0.0022624 k( 5) = ( 0.0298507 -0.0172343 0.0243730), wk = 0.0022624 k( 6) = ( 0.0373134 -0.0215429 0.0304663), wk = 0.0022624 k( 7) = ( 0.0447761 -0.0258515 0.0365595), wk = 0.0022624 k( 8) = ( 0.0522388 -0.0301601 0.0426528), wk = 0.0022624 k( 9) = ( 0.0597015 -0.0344687 0.0487461), wk = 0.0022624 k( 10) = ( 0.0671642 -0.0387773 0.0548393), wk = 0.0022624 k( 11) = ( 0.0746269 -0.0430858 0.0609326), wk = 0.0022624 k( 12) = ( 0.0820895 -0.0473944 0.0670258), wk = 0.0022624 k( 13) = ( 0.0895522 -0.0517030 0.0731191), wk = 0.0022624 k( 14) = ( 0.0970149 -0.0560116 0.0792124), wk = 0.0022624 k( 15) = ( 0.1044776 -0.0603202 0.0853056), wk = 0.0022624 k( 16) = ( 0.1119403 -0.0646288 0.0913989), wk = 0.0022624 k( 17) = ( 0.1194030 -0.0689373 0.0974921), wk = 0.0022624 k( 18) = ( 0.1268657 -0.0732459 0.1035854), wk = 0.0022624 k( 19) = ( 0.1343284 -0.0775545 0.1096786), wk = 0.0022624 k( 20) = ( 0.1417910 -0.0818631 0.1157719), wk = 0.0022624 k( 21) = ( 0.1492537 -0.0861717 0.1218652), wk = 0.0022624 k( 22) = ( 0.1567164 -0.0904803 0.1279584), wk = 0.0022624 k( 23) = ( 0.1641791 -0.0947888 0.1340517), wk = 0.0022624 k( 24) = ( 0.1716418 -0.0990974 0.1401449), wk = 0.0022624 k( 25) = ( 0.1791045 -0.1034060 0.1462382), wk = 0.0022624 k( 26) = ( 0.1865672 -0.1077146 0.1523314), wk = 0.0022624 k( 27) = ( 0.1940299 -0.1120232 0.1584247), wk = 0.0022624 k( 28) = ( 0.2014925 -0.1163318 0.1645180), wk = 0.0022624 k( 29) = ( 0.2089552 -0.1206404 0.1706112), wk = 0.0022624 k( 30) = ( 0.2164179 -0.1249489 0.1767045), wk = 0.0022624 k( 31) = ( 0.2238806 -0.1292575 0.1827977), wk = 0.0022624 k( 32) = ( 0.2313433 -0.1335661 0.1888910), wk = 0.0022624 k( 33) = ( 0.2388060 -0.1378747 0.1949843), wk = 0.0022624 k( 34) = ( 0.2462687 -0.1421833 0.2010775), wk = 0.0022624 k( 35) = ( 0.2537313 -0.1464919 0.2071708), wk = 0.0022624 k( 36) = ( 0.2611940 -0.1508004 0.2132640), wk = 0.0022624 k( 37) = ( 0.2686567 -0.1551090 0.2193573), wk = 0.0022624 k( 38) = ( 0.2761194 -0.1594176 0.2254505), wk = 0.0022624 k( 39) = ( 0.2835821 -0.1637262 0.2315438), wk = 0.0022624 k( 40) = ( 0.2910448 -0.1680348 0.2376371), wk = 0.0022624 k( 41) = ( 0.2985075 -0.1723434 0.2437303), wk = 0.0022624 k( 42) = ( 0.3059701 -0.1766519 0.2498236), wk = 0.0022624 k( 43) = ( 0.3134328 -0.1809605 0.2559168), wk = 0.0022624 k( 44) = ( 0.3208955 -0.1852691 0.2620101), wk = 0.0022624 k( 45) = ( 0.3283582 -0.1895777 0.2681034), wk = 0.0022624 k( 46) = ( 0.3358209 -0.1938863 0.2741966), wk = 0.0022624 k( 47) = ( 0.3432836 -0.1981949 0.2802899), wk = 0.0022624 k( 48) = ( 0.3507463 -0.2025035 0.2863831), wk = 0.0022624 k( 49) = ( 0.3582090 -0.2068120 0.2924764), wk = 0.0022624 k( 50) = ( 0.3656716 -0.2111206 0.2985696), wk = 0.0022624 k( 51) = ( 0.3731343 -0.2154292 0.3046629), wk = 0.0022624 k( 52) = ( 0.3805970 -0.2197378 0.3107562), wk = 0.0022624 k( 53) = ( 0.3880597 -0.2240464 0.3168494), wk = 0.0022624 k( 54) = ( 0.3955224 -0.2283550 0.3229427), wk = 0.0022624 k( 55) = ( 0.4029851 -0.2326635 0.3290359), wk = 0.0022624 k( 56) = ( 0.4104478 -0.2369721 0.3351292), wk = 0.0022624 k( 57) = ( 0.4179104 -0.2412807 0.3412225), wk = 0.0022624 k( 58) = ( 0.4253731 -0.2455893 0.3473157), wk = 0.0022624 k( 59) = ( 0.4328358 -0.2498979 0.3534090), wk = 0.0022624 k( 60) = ( 0.4402985 -0.2542065 0.3595022), wk = 0.0022624 k( 61) = ( 0.4477612 -0.2585150 0.3655955), wk = 0.0022624 k( 62) = ( 0.4552239 -0.2628236 0.3716887), wk = 0.0022624 k( 63) = ( 0.4626866 -0.2671322 0.3777820), wk = 0.0022624 k( 64) = ( 0.4701493 -0.2714408 0.3838753), wk = 0.0022624 k( 65) = ( 0.4776119 -0.2757494 0.3899685), wk = 0.0022624 k( 66) = ( 0.4850746 -0.2800580 0.3960618), wk = 0.0022624 k( 67) = ( 0.4925373 -0.2843665 0.4021550), wk = 0.0022624 k( 68) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022624 k( 69) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022624 k( 70) = ( 0.5000000 -0.2801847 0.4142519), wk = 0.0022624 k( 71) = ( 0.5000000 -0.2716942 0.4202556), wk = 0.0022624 k( 72) = ( 0.5000000 -0.2632038 0.4262592), wk = 0.0022624 k( 73) = ( 0.5000000 -0.2547134 0.4322629), wk = 0.0022624 k( 74) = ( 0.5000000 -0.2462229 0.4382666), wk = 0.0022624 k( 75) = ( 0.5000000 -0.2377325 0.4442702), wk = 0.0022624 k( 76) = ( 0.5000000 -0.2292420 0.4502739), wk = 0.0022624 k( 77) = ( 0.5000000 -0.2207516 0.4562775), wk = 0.0022624 k( 78) = ( 0.5000000 -0.2122611 0.4622812), wk = 0.0022624 k( 79) = ( 0.5000000 -0.2037707 0.4682848), wk = 0.0022624 k( 80) = ( 0.5000000 -0.1952802 0.4742885), wk = 0.0022624 k( 81) = ( 0.5000000 -0.1867898 0.4802921), wk = 0.0022624 k( 82) = ( 0.5000000 -0.1782993 0.4862958), wk = 0.0022624 k( 83) = ( 0.5000000 -0.1698089 0.4922994), wk = 0.0022624 k( 84) = ( 0.5000000 -0.1613185 0.4983031), wk = 0.0022624 k( 85) = ( 0.5000000 -0.1528280 0.5043067), wk = 0.0022624 k( 86) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0022624 k( 87) = ( 0.5000000 -0.1358471 0.5163140), wk = 0.0022624 k( 88) = ( 0.5000000 -0.1273567 0.5223177), wk = 0.0022624 k( 89) = ( 0.5000000 -0.1188662 0.5283213), wk = 0.0022624 k( 90) = ( 0.5000000 -0.1103758 0.5343250), wk = 0.0022624 k( 91) = ( 0.5000000 -0.1018853 0.5403286), wk = 0.0022624 k( 92) = ( 0.5000000 -0.0933949 0.5463323), wk = 0.0022624 k( 93) = ( 0.5000000 -0.0849044 0.5523359), wk = 0.0022624 k( 94) = ( 0.5000000 -0.0764140 0.5583396), wk = 0.0022624 k( 95) = ( 0.5000000 -0.0679236 0.5643432), wk = 0.0022624 k( 96) = ( 0.5000000 -0.0594331 0.5703469), wk = 0.0022624 k( 97) = ( 0.5000000 -0.0509427 0.5763505), wk = 0.0022624 k( 98) = ( 0.5000000 -0.0424522 0.5823542), wk = 0.0022624 k( 99) = ( 0.5000000 -0.0339618 0.5883578), wk = 0.0022624 k( 100) = ( 0.5000000 -0.0254713 0.5943615), wk = 0.0022624 k( 101) = ( 0.5000000 -0.0169809 0.6003651), wk = 0.0022624 k( 102) = ( 0.5000000 -0.0084904 0.6063688), wk = 0.0022624 k( 103) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022624 k( 104) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022624 k( 105) = ( 0.4947917 0.0090211 0.6123724), wk = 0.0022624 k( 106) = ( 0.4895833 0.0180422 0.6123724), wk = 0.0022624 k( 107) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0022624 k( 108) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0022624 k( 109) = ( 0.4739583 0.0451055 0.6123724), wk = 0.0022624 k( 110) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0022624 k( 111) = ( 0.4635417 0.0631477 0.6123724), wk = 0.0022624 k( 112) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0022624 k( 113) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0022624 k( 114) = ( 0.4479167 0.0902110 0.6123724), wk = 0.0022624 k( 115) = ( 0.4427083 0.0992321 0.6123724), wk = 0.0022624 k( 116) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0022624 k( 117) = ( 0.4322917 0.1172743 0.6123724), wk = 0.0022624 k( 118) = ( 0.4270833 0.1262954 0.6123724), wk = 0.0022624 k( 119) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0022624 k( 120) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0022624 k( 121) = ( 0.4114583 0.1533587 0.6123724), wk = 0.0022624 k( 122) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0022624 k( 123) = ( 0.4010417 0.1714009 0.6123724), wk = 0.0022624 k( 124) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0022624 k( 125) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0022624 k( 126) = ( 0.3854167 0.1984641 0.6123724), wk = 0.0022624 k( 127) = ( 0.3802083 0.2074853 0.6123724), wk = 0.0022624 k( 128) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022624 k( 129) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022624 k( 130) = ( 0.3697183 0.2134570 0.6037475), wk = 0.0022624 k( 131) = ( 0.3644366 0.2104076 0.5951225), wk = 0.0022624 k( 132) = ( 0.3591549 0.2073582 0.5864975), wk = 0.0022624 k( 133) = ( 0.3538732 0.2043088 0.5778726), wk = 0.0022624 k( 134) = ( 0.3485915 0.2012594 0.5692476), wk = 0.0022624 k( 135) = ( 0.3433099 0.1982100 0.5606227), wk = 0.0022624 k( 136) = ( 0.3380282 0.1951607 0.5519977), wk = 0.0022624 k( 137) = ( 0.3327465 0.1921113 0.5433727), wk = 0.0022624 k( 138) = ( 0.3274648 0.1890619 0.5347478), wk = 0.0022624 k( 139) = ( 0.3221831 0.1860125 0.5261228), wk = 0.0022624 k( 140) = ( 0.3169014 0.1829631 0.5174978), wk = 0.0022624 k( 141) = ( 0.3116197 0.1799137 0.5088729), wk = 0.0022624 k( 142) = ( 0.3063380 0.1768643 0.5002479), wk = 0.0022624 k( 143) = ( 0.3010563 0.1738150 0.4916229), wk = 0.0022624 k( 144) = ( 0.2957746 0.1707656 0.4829980), wk = 0.0022624 k( 145) = ( 0.2904930 0.1677162 0.4743730), wk = 0.0022624 k( 146) = ( 0.2852113 0.1646668 0.4657481), wk = 0.0022624 k( 147) = ( 0.2799296 0.1616174 0.4571231), wk = 0.0022624 k( 148) = ( 0.2746479 0.1585680 0.4484981), wk = 0.0022624 k( 149) = ( 0.2693662 0.1555186 0.4398732), wk = 0.0022624 k( 150) = ( 0.2640845 0.1524693 0.4312482), wk = 0.0022624 k( 151) = ( 0.2588028 0.1494199 0.4226232), wk = 0.0022624 k( 152) = ( 0.2535211 0.1463705 0.4139983), wk = 0.0022624 k( 153) = ( 0.2482394 0.1433211 0.4053733), wk = 0.0022624 k( 154) = ( 0.2429578 0.1402717 0.3967483), wk = 0.0022624 k( 155) = ( 0.2376761 0.1372223 0.3881234), wk = 0.0022624 k( 156) = ( 0.2323944 0.1341730 0.3794984), wk = 0.0022624 k( 157) = ( 0.2271127 0.1311236 0.3708734), wk = 0.0022624 k( 158) = ( 0.2218310 0.1280742 0.3622485), wk = 0.0022624 k( 159) = ( 0.2165493 0.1250248 0.3536235), wk = 0.0022624 k( 160) = ( 0.2112676 0.1219754 0.3449986), wk = 0.0022624 k( 161) = ( 0.2059859 0.1189260 0.3363736), wk = 0.0022624 k( 162) = ( 0.2007042 0.1158766 0.3277486), wk = 0.0022624 k( 163) = ( 0.1954225 0.1128273 0.3191237), wk = 0.0022624 k( 164) = ( 0.1901409 0.1097779 0.3104987), wk = 0.0022624 k( 165) = ( 0.1848591 0.1067285 0.3018737), wk = 0.0022624 k( 166) = ( 0.1795775 0.1036791 0.2932488), wk = 0.0022624 k( 167) = ( 0.1742958 0.1006297 0.2846238), wk = 0.0022624 k( 168) = ( 0.1690141 0.0975803 0.2759988), wk = 0.0022624 k( 169) = ( 0.1637324 0.0945309 0.2673739), wk = 0.0022624 k( 170) = ( 0.1584507 0.0914816 0.2587489), wk = 0.0022624 k( 171) = ( 0.1531690 0.0884322 0.2501240), wk = 0.0022624 k( 172) = ( 0.1478873 0.0853828 0.2414990), wk = 0.0022624 k( 173) = ( 0.1426056 0.0823334 0.2328740), wk = 0.0022624 k( 174) = ( 0.1373239 0.0792840 0.2242491), wk = 0.0022624 k( 175) = ( 0.1320422 0.0762346 0.2156241), wk = 0.0022624 k( 176) = ( 0.1267606 0.0731852 0.2069991), wk = 0.0022624 k( 177) = ( 0.1214789 0.0701359 0.1983742), wk = 0.0022624 k( 178) = ( 0.1161972 0.0670865 0.1897492), wk = 0.0022624 k( 179) = ( 0.1109155 0.0640371 0.1811242), wk = 0.0022624 k( 180) = ( 0.1056338 0.0609877 0.1724993), wk = 0.0022624 k( 181) = ( 0.1003521 0.0579383 0.1638743), wk = 0.0022624 k( 182) = ( 0.0950704 0.0548889 0.1552494), wk = 0.0022624 k( 183) = ( 0.0897887 0.0518395 0.1466244), wk = 0.0022624 k( 184) = ( 0.0845070 0.0487902 0.1379994), wk = 0.0022624 k( 185) = ( 0.0792253 0.0457408 0.1293745), wk = 0.0022624 k( 186) = ( 0.0739437 0.0426914 0.1207495), wk = 0.0022624 k( 187) = ( 0.0686620 0.0396420 0.1121245), wk = 0.0022624 k( 188) = ( 0.0633803 0.0365926 0.1034996), wk = 0.0022624 k( 189) = ( 0.0580986 0.0335432 0.0948746), wk = 0.0022624 k( 190) = ( 0.0528169 0.0304939 0.0862496), wk = 0.0022624 k( 191) = ( 0.0475352 0.0274445 0.0776247), wk = 0.0022624 k( 192) = ( 0.0422535 0.0243951 0.0689997), wk = 0.0022624 k( 193) = ( 0.0369718 0.0213457 0.0603747), wk = 0.0022624 k( 194) = ( 0.0316901 0.0182963 0.0517498), wk = 0.0022624 k( 195) = ( 0.0264084 0.0152469 0.0431248), wk = 0.0022624 k( 196) = ( 0.0211268 0.0121975 0.0344999), wk = 0.0022624 k( 197) = ( 0.0158451 0.0091482 0.0258749), wk = 0.0022624 k( 198) = ( 0.0105634 0.0060988 0.0172499), wk = 0.0022624 k( 199) = ( 0.0052817 0.0030494 0.0086250), wk = 0.0022624 k( 200) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022624 k( 201) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022624 k( 202) = ( 0.0086207 0.0049772 0.0035194), wk = 0.0022624 k( 203) = ( 0.0172414 0.0099543 0.0070388), wk = 0.0022624 k( 204) = ( 0.0258621 0.0149315 0.0105581), wk = 0.0022624 k( 205) = ( 0.0344828 0.0199086 0.0140775), wk = 0.0022624 k( 206) = ( 0.0431035 0.0248858 0.0175969), wk = 0.0022624 k( 207) = ( 0.0517241 0.0298629 0.0211163), wk = 0.0022624 k( 208) = ( 0.0603448 0.0348401 0.0246357), wk = 0.0022624 k( 209) = ( 0.0689655 0.0398173 0.0281551), wk = 0.0022624 k( 210) = ( 0.0775862 0.0447944 0.0316744), wk = 0.0022624 k( 211) = ( 0.0862069 0.0497716 0.0351938), wk = 0.0022624 k( 212) = ( 0.0948276 0.0547487 0.0387132), wk = 0.0022624 k( 213) = ( 0.1034483 0.0597259 0.0422326), wk = 0.0022624 k( 214) = ( 0.1120690 0.0647030 0.0457520), wk = 0.0022624 k( 215) = ( 0.1206897 0.0696802 0.0492713), wk = 0.0022624 k( 216) = ( 0.1293103 0.0746574 0.0527907), wk = 0.0022624 k( 217) = ( 0.1379310 0.0796345 0.0563101), wk = 0.0022624 k( 218) = ( 0.1465517 0.0846117 0.0598295), wk = 0.0022624 k( 219) = ( 0.1551724 0.0895888 0.0633489), wk = 0.0022624 k( 220) = ( 0.1637931 0.0945660 0.0668683), wk = 0.0022624 k( 221) = ( 0.1724138 0.0995431 0.0703876), wk = 0.0022624 k( 222) = ( 0.1810345 0.1045203 0.0739070), wk = 0.0022624 k( 223) = ( 0.1896552 0.1094975 0.0774264), wk = 0.0022624 k( 224) = ( 0.1982759 0.1144746 0.0809458), wk = 0.0022624 k( 225) = ( 0.2068966 0.1194518 0.0844652), wk = 0.0022624 k( 226) = ( 0.2155172 0.1244289 0.0879845), wk = 0.0022624 k( 227) = ( 0.2241379 0.1294061 0.0915039), wk = 0.0022624 k( 228) = ( 0.2327586 0.1343833 0.0950233), wk = 0.0022624 k( 229) = ( 0.2413793 0.1393604 0.0985427), wk = 0.0022624 k( 230) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0022624 k( 231) = ( 0.2586207 0.1493147 0.1055815), wk = 0.0022624 k( 232) = ( 0.2672414 0.1542919 0.1091008), wk = 0.0022624 k( 233) = ( 0.2758621 0.1592690 0.1126202), wk = 0.0022624 k( 234) = ( 0.2844828 0.1642462 0.1161396), wk = 0.0022624 k( 235) = ( 0.2931034 0.1692234 0.1196590), wk = 0.0022624 k( 236) = ( 0.3017241 0.1742005 0.1231784), wk = 0.0022624 k( 237) = ( 0.3103448 0.1791777 0.1266977), wk = 0.0022624 k( 238) = ( 0.3189655 0.1841548 0.1302171), wk = 0.0022624 k( 239) = ( 0.3275862 0.1891320 0.1337365), wk = 0.0022624 k( 240) = ( 0.3362069 0.1941091 0.1372559), wk = 0.0022624 k( 241) = ( 0.3448276 0.1990863 0.1407753), wk = 0.0022624 k( 242) = ( 0.3534483 0.2040635 0.1442947), wk = 0.0022624 k( 243) = ( 0.3620690 0.2090406 0.1478140), wk = 0.0022624 k( 244) = ( 0.3706897 0.2140178 0.1513334), wk = 0.0022624 k( 245) = ( 0.3793103 0.2189949 0.1548528), wk = 0.0022624 k( 246) = ( 0.3879310 0.2239721 0.1583722), wk = 0.0022624 k( 247) = ( 0.3965517 0.2289492 0.1618916), wk = 0.0022624 k( 248) = ( 0.4051724 0.2339264 0.1654109), wk = 0.0022624 k( 249) = ( 0.4137931 0.2389036 0.1689303), wk = 0.0022624 k( 250) = ( 0.4224138 0.2438807 0.1724497), wk = 0.0022624 k( 251) = ( 0.4310345 0.2488579 0.1759691), wk = 0.0022624 k( 252) = ( 0.4396552 0.2538350 0.1794885), wk = 0.0022624 k( 253) = ( 0.4482759 0.2588122 0.1830079), wk = 0.0022624 k( 254) = ( 0.4568966 0.2637893 0.1865272), wk = 0.0022624 k( 255) = ( 0.4655172 0.2687665 0.1900466), wk = 0.0022624 k( 256) = ( 0.4741379 0.2737437 0.1935660), wk = 0.0022624 k( 257) = ( 0.4827586 0.2787208 0.1970854), wk = 0.0022624 k( 258) = ( 0.4913793 0.2836980 0.2006048), wk = 0.0022624 k( 259) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022624 k( 260) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022624 k( 261) = ( 0.5030488 0.2798741 0.2091028), wk = 0.0022624 k( 262) = ( 0.5060976 0.2710730 0.2140814), wk = 0.0022624 k( 263) = ( 0.5091463 0.2622719 0.2190601), wk = 0.0022624 k( 264) = ( 0.5121951 0.2534709 0.2240387), wk = 0.0022624 k( 265) = ( 0.5152439 0.2446698 0.2290173), wk = 0.0022624 k( 266) = ( 0.5182927 0.2358687 0.2339960), wk = 0.0022624 k( 267) = ( 0.5213415 0.2270676 0.2389746), wk = 0.0022624 k( 268) = ( 0.5243902 0.2182666 0.2439532), wk = 0.0022624 k( 269) = ( 0.5274390 0.2094655 0.2489319), wk = 0.0022624 k( 270) = ( 0.5304878 0.2006644 0.2539105), wk = 0.0022624 k( 271) = ( 0.5335366 0.1918633 0.2588892), wk = 0.0022624 k( 272) = ( 0.5365854 0.1830623 0.2638678), wk = 0.0022624 k( 273) = ( 0.5396342 0.1742612 0.2688464), wk = 0.0022624 k( 274) = ( 0.5426829 0.1654601 0.2738251), wk = 0.0022624 k( 275) = ( 0.5457317 0.1566591 0.2788037), wk = 0.0022624 k( 276) = ( 0.5487805 0.1478580 0.2837824), wk = 0.0022624 k( 277) = ( 0.5518293 0.1390569 0.2887610), wk = 0.0022624 k( 278) = ( 0.5548781 0.1302558 0.2937396), wk = 0.0022624 k( 279) = ( 0.5579268 0.1214548 0.2987183), wk = 0.0022624 k( 280) = ( 0.5609756 0.1126537 0.3036969), wk = 0.0022624 k( 281) = ( 0.5640244 0.1038526 0.3086755), wk = 0.0022624 k( 282) = ( 0.5670732 0.0950516 0.3136542), wk = 0.0022624 k( 283) = ( 0.5701219 0.0862505 0.3186328), wk = 0.0022624 k( 284) = ( 0.5731707 0.0774494 0.3236114), wk = 0.0022624 k( 285) = ( 0.5762195 0.0686484 0.3285901), wk = 0.0022624 k( 286) = ( 0.5792683 0.0598473 0.3335687), wk = 0.0022624 k( 287) = ( 0.5823171 0.0510462 0.3385474), wk = 0.0022624 k( 288) = ( 0.5853658 0.0422451 0.3435260), wk = 0.0022624 k( 289) = ( 0.5884146 0.0334441 0.3485046), wk = 0.0022624 k( 290) = ( 0.5914634 0.0246430 0.3534833), wk = 0.0022624 k( 291) = ( 0.5945122 0.0158419 0.3584619), wk = 0.0022624 k( 292) = ( 0.5975610 0.0070409 0.3634406), wk = 0.0022624 k( 293) = ( 0.6006098 -0.0017602 0.3684192), wk = 0.0022624 k( 294) = ( 0.6036585 -0.0105613 0.3733978), wk = 0.0022624 k( 295) = ( 0.6067073 -0.0193624 0.3783765), wk = 0.0022624 k( 296) = ( 0.6097561 -0.0281634 0.3833551), wk = 0.0022624 k( 297) = ( 0.6128049 -0.0369645 0.3883337), wk = 0.0022624 k( 298) = ( 0.6158537 -0.0457656 0.3933124), wk = 0.0022624 k( 299) = ( 0.6189024 -0.0545666 0.3982910), wk = 0.0022624 k( 300) = ( 0.6219512 -0.0633677 0.4032697), wk = 0.0022624 k( 301) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022624 k( 302) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022624 k( 303) = ( 0.6197917 -0.0691618 0.4167535), wk = 0.0022624 k( 304) = ( 0.6145833 -0.0661547 0.4252586), wk = 0.0022624 k( 305) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0022624 k( 306) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0022624 k( 307) = ( 0.5989583 -0.0571336 0.4507742), wk = 0.0022624 k( 308) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0022624 k( 309) = ( 0.5885417 -0.0511196 0.4677845), wk = 0.0022624 k( 310) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0022624 k( 311) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0022624 k( 312) = ( 0.5729167 -0.0420985 0.4933000), wk = 0.0022624 k( 313) = ( 0.5677083 -0.0390914 0.5018052), wk = 0.0022624 k( 314) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0022624 k( 315) = ( 0.5572917 -0.0330774 0.5188155), wk = 0.0022624 k( 316) = ( 0.5520833 -0.0300703 0.5273207), wk = 0.0022624 k( 317) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0022624 k( 318) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0022624 k( 319) = ( 0.5364583 -0.0210492 0.5528362), wk = 0.0022624 k( 320) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0022624 k( 321) = ( 0.5260417 -0.0150352 0.5698466), wk = 0.0022624 k( 322) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0022624 k( 323) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0022624 k( 324) = ( 0.5104167 -0.0060141 0.5953621), wk = 0.0022624 k( 325) = ( 0.5052083 -0.0030070 0.6038673), wk = 0.0022624 k( 326) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022624 k( 327) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022624 k( 328) = ( 0.5000000 0.0060141 0.6038673), wk = 0.0022624 k( 329) = ( 0.5000000 0.0120281 0.5953621), wk = 0.0022624 k( 330) = ( 0.5000000 0.0180422 0.5868569), wk = 0.0022624 k( 331) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0022624 k( 332) = ( 0.5000000 0.0300703 0.5698466), wk = 0.0022624 k( 333) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0022624 k( 334) = ( 0.5000000 0.0420985 0.5528362), wk = 0.0022624 k( 335) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0022624 k( 336) = ( 0.5000000 0.0541266 0.5358259), wk = 0.0022624 k( 337) = ( 0.5000000 0.0601406 0.5273207), wk = 0.0022624 k( 338) = ( 0.5000000 0.0661547 0.5188155), wk = 0.0022624 k( 339) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0022624 k( 340) = ( 0.5000000 0.0781828 0.5018052), wk = 0.0022624 k( 341) = ( 0.5000000 0.0841969 0.4933000), wk = 0.0022624 k( 342) = ( 0.5000000 0.0902110 0.4847948), wk = 0.0022624 k( 343) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0022624 k( 344) = ( 0.5000000 0.1022391 0.4677845), wk = 0.0022624 k( 345) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0022624 k( 346) = ( 0.5000000 0.1142672 0.4507742), wk = 0.0022624 k( 347) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0022624 k( 348) = ( 0.5000000 0.1262954 0.4337638), wk = 0.0022624 k( 349) = ( 0.5000000 0.1323094 0.4252586), wk = 0.0022624 k( 350) = ( 0.5000000 0.1383235 0.4167535), wk = 0.0022624 k( 351) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0022624 k( 352) = ( 0.5000000 0.1503516 0.3997431), wk = 0.0022624 k( 353) = ( 0.5000000 0.1563657 0.3912379), wk = 0.0022624 k( 354) = ( 0.5000000 0.1623798 0.3827328), wk = 0.0022624 k( 355) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0022624 k( 356) = ( 0.5000000 0.1744079 0.3657224), wk = 0.0022624 k( 357) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0022624 k( 358) = ( 0.5000000 0.1864360 0.3487121), wk = 0.0022624 k( 359) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0022624 k( 360) = ( 0.5000000 0.1984642 0.3317017), wk = 0.0022624 k( 361) = ( 0.5000000 0.2044782 0.3231966), wk = 0.0022624 k( 362) = ( 0.5000000 0.2104923 0.3146914), wk = 0.0022624 k( 363) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0022624 k( 364) = ( 0.5000000 0.2225204 0.2976811), wk = 0.0022624 k( 365) = ( 0.5000000 0.2285345 0.2891759), wk = 0.0022624 k( 366) = ( 0.5000000 0.2345485 0.2806707), wk = 0.0022624 k( 367) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0022624 k( 368) = ( 0.5000000 0.2465767 0.2636603), wk = 0.0022624 k( 369) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0022624 k( 370) = ( 0.5000000 0.2586048 0.2466500), wk = 0.0022624 k( 371) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0022624 k( 372) = ( 0.5000000 0.2706329 0.2296397), wk = 0.0022624 k( 373) = ( 0.5000000 0.2766470 0.2211345), wk = 0.0022624 k( 374) = ( 0.5000000 0.2826611 0.2126293), wk = 0.0022624 k( 375) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022624 k( 376) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022624 k( 377) = ( 0.4969512 0.2869149 0.2140814), wk = 0.0022624 k( 378) = ( 0.4939024 0.2851547 0.2240387), wk = 0.0022624 k( 379) = ( 0.4908537 0.2833945 0.2339960), wk = 0.0022624 k( 380) = ( 0.4878049 0.2816343 0.2439532), wk = 0.0022624 k( 381) = ( 0.4847561 0.2798741 0.2539105), wk = 0.0022624 k( 382) = ( 0.4817073 0.2781139 0.2638678), wk = 0.0022624 k( 383) = ( 0.4786585 0.2763536 0.2738251), wk = 0.0022624 k( 384) = ( 0.4756098 0.2745934 0.2837823), wk = 0.0022624 k( 385) = ( 0.4725610 0.2728332 0.2937396), wk = 0.0022624 k( 386) = ( 0.4695122 0.2710730 0.3036969), wk = 0.0022624 k( 387) = ( 0.4664634 0.2693128 0.3136542), wk = 0.0022624 k( 388) = ( 0.4634146 0.2675526 0.3236115), wk = 0.0022624 k( 389) = ( 0.4603659 0.2657923 0.3335687), wk = 0.0022624 k( 390) = ( 0.4573171 0.2640321 0.3435260), wk = 0.0022624 k( 391) = ( 0.4542683 0.2622719 0.3534833), wk = 0.0022624 k( 392) = ( 0.4512195 0.2605117 0.3634406), wk = 0.0022624 k( 393) = ( 0.4481707 0.2587515 0.3733978), wk = 0.0022624 k( 394) = ( 0.4451219 0.2569913 0.3833551), wk = 0.0022624 k( 395) = ( 0.4420732 0.2552311 0.3933124), wk = 0.0022624 k( 396) = ( 0.4390244 0.2534708 0.4032697), wk = 0.0022624 k( 397) = ( 0.4359756 0.2517106 0.4132269), wk = 0.0022624 k( 398) = ( 0.4329268 0.2499504 0.4231842), wk = 0.0022624 k( 399) = ( 0.4298781 0.2481902 0.4331415), wk = 0.0022624 k( 400) = ( 0.4268293 0.2464300 0.4430987), wk = 0.0022624 k( 401) = ( 0.4237805 0.2446698 0.4530560), wk = 0.0022624 k( 402) = ( 0.4207317 0.2429096 0.4630133), wk = 0.0022624 k( 403) = ( 0.4176829 0.2411494 0.4729706), wk = 0.0022624 k( 404) = ( 0.4146341 0.2393891 0.4829279), wk = 0.0022624 k( 405) = ( 0.4115854 0.2376289 0.4928851), wk = 0.0022624 k( 406) = ( 0.4085366 0.2358687 0.5028424), wk = 0.0022624 k( 407) = ( 0.4054878 0.2341085 0.5127997), wk = 0.0022624 k( 408) = ( 0.4024390 0.2323483 0.5227570), wk = 0.0022624 k( 409) = ( 0.3993902 0.2305881 0.5327142), wk = 0.0022624 k( 410) = ( 0.3963415 0.2288278 0.5426715), wk = 0.0022624 k( 411) = ( 0.3932927 0.2270676 0.5526288), wk = 0.0022624 k( 412) = ( 0.3902439 0.2253074 0.5625861), wk = 0.0022624 k( 413) = ( 0.3871951 0.2235472 0.5725433), wk = 0.0022624 k( 414) = ( 0.3841463 0.2217870 0.5825006), wk = 0.0022624 k( 415) = ( 0.3810976 0.2200268 0.5924579), wk = 0.0022624 k( 416) = ( 0.3780488 0.2182666 0.6024152), wk = 0.0022624 k( 417) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022624 k( 418) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022624 k( 419) = ( 0.6197917 -0.0811899 0.4082483), wk = 0.0022624 k( 420) = ( 0.6145833 -0.0902110 0.4082483), wk = 0.0022624 k( 421) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0022624 k( 422) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0022624 k( 423) = ( 0.5989583 -0.1172743 0.4082483), wk = 0.0022624 k( 424) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0022624 k( 425) = ( 0.5885417 -0.1353165 0.4082483), wk = 0.0022624 k( 426) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0022624 k( 427) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0022624 k( 428) = ( 0.5729167 -0.1623798 0.4082483), wk = 0.0022624 k( 429) = ( 0.5677083 -0.1714009 0.4082483), wk = 0.0022624 k( 430) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0022624 k( 431) = ( 0.5572917 -0.1894431 0.4082483), wk = 0.0022624 k( 432) = ( 0.5520833 -0.1984641 0.4082483), wk = 0.0022624 k( 433) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0022624 k( 434) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0022624 k( 435) = ( 0.5364583 -0.2255274 0.4082483), wk = 0.0022624 k( 436) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0022624 k( 437) = ( 0.5260417 -0.2435697 0.4082483), wk = 0.0022624 k( 438) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0022624 k( 439) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0022624 k( 440) = ( 0.5104167 -0.2706329 0.4082483), wk = 0.0022624 k( 441) = ( 0.5052083 -0.2796540 0.4082483), wk = 0.0022624 k( 442) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022624 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022624 k( 2) = ( 0.0074627 0.0000000 0.0074627), wk = 0.0022624 k( 3) = ( 0.0149254 0.0000000 0.0149254), wk = 0.0022624 k( 4) = ( 0.0223881 -0.0000000 0.0223881), wk = 0.0022624 k( 5) = ( 0.0298507 -0.0000000 0.0298508), wk = 0.0022624 k( 6) = ( 0.0373134 0.0000000 0.0373134), wk = 0.0022624 k( 7) = ( 0.0447761 -0.0000000 0.0447761), wk = 0.0022624 k( 8) = ( 0.0522388 0.0000000 0.0522388), wk = 0.0022624 k( 9) = ( 0.0597015 -0.0000000 0.0597015), wk = 0.0022624 k( 10) = ( 0.0671642 0.0000000 0.0671642), wk = 0.0022624 k( 11) = ( 0.0746269 -0.0000000 0.0746269), wk = 0.0022624 k( 12) = ( 0.0820895 -0.0000000 0.0820896), wk = 0.0022624 k( 13) = ( 0.0895522 -0.0000000 0.0895522), wk = 0.0022624 k( 14) = ( 0.0970149 0.0000000 0.0970149), wk = 0.0022624 k( 15) = ( 0.1044776 0.0000000 0.1044776), wk = 0.0022624 k( 16) = ( 0.1119403 0.0000000 0.1119403), wk = 0.0022624 k( 17) = ( 0.1194030 -0.0000000 0.1194030), wk = 0.0022624 k( 18) = ( 0.1268657 0.0000000 0.1268657), wk = 0.0022624 k( 19) = ( 0.1343284 0.0000000 0.1343284), wk = 0.0022624 k( 20) = ( 0.1417910 -0.0000000 0.1417910), wk = 0.0022624 k( 21) = ( 0.1492537 0.0000000 0.1492537), wk = 0.0022624 k( 22) = ( 0.1567164 0.0000000 0.1567164), wk = 0.0022624 k( 23) = ( 0.1641791 -0.0000000 0.1641791), wk = 0.0022624 k( 24) = ( 0.1716418 0.0000000 0.1716418), wk = 0.0022624 k( 25) = ( 0.1791045 -0.0000000 0.1791045), wk = 0.0022624 k( 26) = ( 0.1865672 -0.0000000 0.1865672), wk = 0.0022624 k( 27) = ( 0.1940299 0.0000000 0.1940298), wk = 0.0022624 k( 28) = ( 0.2014925 0.0000000 0.2014925), wk = 0.0022624 k( 29) = ( 0.2089552 0.0000000 0.2089552), wk = 0.0022624 k( 30) = ( 0.2164179 0.0000000 0.2164179), wk = 0.0022624 k( 31) = ( 0.2238806 0.0000000 0.2238806), wk = 0.0022624 k( 32) = ( 0.2313433 0.0000000 0.2313433), wk = 0.0022624 k( 33) = ( 0.2388060 0.0000000 0.2388060), wk = 0.0022624 k( 34) = ( 0.2462687 -0.0000000 0.2462687), wk = 0.0022624 k( 35) = ( 0.2537313 0.0000000 0.2537313), wk = 0.0022624 k( 36) = ( 0.2611940 0.0000000 0.2611940), wk = 0.0022624 k( 37) = ( 0.2686567 0.0000000 0.2686567), wk = 0.0022624 k( 38) = ( 0.2761194 0.0000000 0.2761194), wk = 0.0022624 k( 39) = ( 0.2835821 0.0000000 0.2835821), wk = 0.0022624 k( 40) = ( 0.2910448 -0.0000000 0.2910448), wk = 0.0022624 k( 41) = ( 0.2985075 0.0000000 0.2985075), wk = 0.0022624 k( 42) = ( 0.3059701 -0.0000000 0.3059701), wk = 0.0022624 k( 43) = ( 0.3134328 0.0000000 0.3134328), wk = 0.0022624 k( 44) = ( 0.3208955 -0.0000000 0.3208955), wk = 0.0022624 k( 45) = ( 0.3283582 0.0000000 0.3283582), wk = 0.0022624 k( 46) = ( 0.3358209 -0.0000000 0.3358209), wk = 0.0022624 k( 47) = ( 0.3432836 0.0000000 0.3432836), wk = 0.0022624 k( 48) = ( 0.3507463 -0.0000000 0.3507463), wk = 0.0022624 k( 49) = ( 0.3582090 -0.0000000 0.3582090), wk = 0.0022624 k( 50) = ( 0.3656716 -0.0000000 0.3656716), wk = 0.0022624 k( 51) = ( 0.3731343 -0.0000000 0.3731343), wk = 0.0022624 k( 52) = ( 0.3805970 0.0000000 0.3805970), wk = 0.0022624 k( 53) = ( 0.3880597 0.0000000 0.3880597), wk = 0.0022624 k( 54) = ( 0.3955224 0.0000000 0.3955224), wk = 0.0022624 k( 55) = ( 0.4029851 0.0000000 0.4029851), wk = 0.0022624 k( 56) = ( 0.4104478 0.0000000 0.4104478), wk = 0.0022624 k( 57) = ( 0.4179104 0.0000000 0.4179104), wk = 0.0022624 k( 58) = ( 0.4253731 0.0000000 0.4253731), wk = 0.0022624 k( 59) = ( 0.4328358 0.0000000 0.4328358), wk = 0.0022624 k( 60) = ( 0.4402985 0.0000000 0.4402985), wk = 0.0022624 k( 61) = ( 0.4477612 0.0000000 0.4477612), wk = 0.0022624 k( 62) = ( 0.4552239 0.0000000 0.4552239), wk = 0.0022624 k( 63) = ( 0.4626866 -0.0000000 0.4626866), wk = 0.0022624 k( 64) = ( 0.4701493 -0.0000000 0.4701493), wk = 0.0022624 k( 65) = ( 0.4776119 0.0000000 0.4776119), wk = 0.0022624 k( 66) = ( 0.4850746 -0.0000000 0.4850746), wk = 0.0022624 k( 67) = ( 0.4925373 -0.0000000 0.4925373), wk = 0.0022624 k( 68) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022624 k( 69) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022624 k( 70) = ( 0.5000000 0.0073529 0.5073529), wk = 0.0022624 k( 71) = ( 0.5000000 0.0147059 0.5147059), wk = 0.0022624 k( 72) = ( 0.5000000 0.0220588 0.5220588), wk = 0.0022624 k( 73) = ( 0.5000000 0.0294118 0.5294118), wk = 0.0022624 k( 74) = ( 0.5000000 0.0367647 0.5367647), wk = 0.0022624 k( 75) = ( 0.5000000 0.0441176 0.5441177), wk = 0.0022624 k( 76) = ( 0.5000000 0.0514706 0.5514706), wk = 0.0022624 k( 77) = ( 0.5000000 0.0588235 0.5588235), wk = 0.0022624 k( 78) = ( 0.5000000 0.0661765 0.5661765), wk = 0.0022624 k( 79) = ( 0.5000000 0.0735294 0.5735294), wk = 0.0022624 k( 80) = ( 0.5000000 0.0808823 0.5808823), wk = 0.0022624 k( 81) = ( 0.5000000 0.0882353 0.5882353), wk = 0.0022624 k( 82) = ( 0.5000000 0.0955882 0.5955882), wk = 0.0022624 k( 83) = ( 0.5000000 0.1029412 0.6029412), wk = 0.0022624 k( 84) = ( 0.5000000 0.1102941 0.6102941), wk = 0.0022624 k( 85) = ( 0.5000000 0.1176471 0.6176471), wk = 0.0022624 k( 86) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0022624 k( 87) = ( 0.5000000 0.1323529 0.6323529), wk = 0.0022624 k( 88) = ( 0.5000000 0.1397059 0.6397059), wk = 0.0022624 k( 89) = ( 0.5000000 0.1470588 0.6470588), wk = 0.0022624 k( 90) = ( 0.5000000 0.1544118 0.6544118), wk = 0.0022624 k( 91) = ( 0.5000000 0.1617647 0.6617647), wk = 0.0022624 k( 92) = ( 0.5000000 0.1691177 0.6691177), wk = 0.0022624 k( 93) = ( 0.5000000 0.1764706 0.6764706), wk = 0.0022624 k( 94) = ( 0.5000000 0.1838235 0.6838235), wk = 0.0022624 k( 95) = ( 0.5000000 0.1911765 0.6911765), wk = 0.0022624 k( 96) = ( 0.5000000 0.1985294 0.6985294), wk = 0.0022624 k( 97) = ( 0.5000000 0.2058823 0.7058823), wk = 0.0022624 k( 98) = ( 0.5000000 0.2132353 0.7132353), wk = 0.0022624 k( 99) = ( 0.5000000 0.2205882 0.7205882), wk = 0.0022624 k( 100) = ( 0.5000000 0.2279412 0.7279412), wk = 0.0022624 k( 101) = ( 0.5000000 0.2352941 0.7352941), wk = 0.0022624 k( 102) = ( 0.5000000 0.2426471 0.7426471), wk = 0.0022624 k( 103) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022624 k( 104) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022624 k( 105) = ( 0.4947917 0.2552083 0.7500000), wk = 0.0022624 k( 106) = ( 0.4895833 0.2604167 0.7500000), wk = 0.0022624 k( 107) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0022624 k( 108) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0022624 k( 109) = ( 0.4739583 0.2760417 0.7500000), wk = 0.0022624 k( 110) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0022624 k( 111) = ( 0.4635417 0.2864583 0.7500000), wk = 0.0022624 k( 112) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0022624 k( 113) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0022624 k( 114) = ( 0.4479167 0.3020833 0.7500000), wk = 0.0022624 k( 115) = ( 0.4427083 0.3072917 0.7500000), wk = 0.0022624 k( 116) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0022624 k( 117) = ( 0.4322917 0.3177083 0.7500000), wk = 0.0022624 k( 118) = ( 0.4270833 0.3229167 0.7500000), wk = 0.0022624 k( 119) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0022624 k( 120) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0022624 k( 121) = ( 0.4114583 0.3385417 0.7500000), wk = 0.0022624 k( 122) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0022624 k( 123) = ( 0.4010417 0.3489583 0.7500000), wk = 0.0022624 k( 124) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0022624 k( 125) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0022624 k( 126) = ( 0.3854167 0.3645833 0.7500000), wk = 0.0022624 k( 127) = ( 0.3802083 0.3697917 0.7500000), wk = 0.0022624 k( 128) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022624 k( 129) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022624 k( 130) = ( 0.3697183 0.3697183 0.7394366), wk = 0.0022624 k( 131) = ( 0.3644366 0.3644366 0.7288732), wk = 0.0022624 k( 132) = ( 0.3591549 0.3591549 0.7183099), wk = 0.0022624 k( 133) = ( 0.3538732 0.3538732 0.7077465), wk = 0.0022624 k( 134) = ( 0.3485915 0.3485915 0.6971831), wk = 0.0022624 k( 135) = ( 0.3433099 0.3433099 0.6866197), wk = 0.0022624 k( 136) = ( 0.3380282 0.3380282 0.6760563), wk = 0.0022624 k( 137) = ( 0.3327465 0.3327465 0.6654930), wk = 0.0022624 k( 138) = ( 0.3274648 0.3274648 0.6549296), wk = 0.0022624 k( 139) = ( 0.3221831 0.3221831 0.6443662), wk = 0.0022624 k( 140) = ( 0.3169014 0.3169014 0.6338028), wk = 0.0022624 k( 141) = ( 0.3116197 0.3116197 0.6232394), wk = 0.0022624 k( 142) = ( 0.3063380 0.3063380 0.6126761), wk = 0.0022624 k( 143) = ( 0.3010563 0.3010563 0.6021127), wk = 0.0022624 k( 144) = ( 0.2957746 0.2957747 0.5915493), wk = 0.0022624 k( 145) = ( 0.2904930 0.2904930 0.5809859), wk = 0.0022624 k( 146) = ( 0.2852113 0.2852113 0.5704225), wk = 0.0022624 k( 147) = ( 0.2799296 0.2799296 0.5598591), wk = 0.0022624 k( 148) = ( 0.2746479 0.2746479 0.5492958), wk = 0.0022624 k( 149) = ( 0.2693662 0.2693662 0.5387324), wk = 0.0022624 k( 150) = ( 0.2640845 0.2640845 0.5281690), wk = 0.0022624 k( 151) = ( 0.2588028 0.2588028 0.5176056), wk = 0.0022624 k( 152) = ( 0.2535211 0.2535211 0.5070423), wk = 0.0022624 k( 153) = ( 0.2482394 0.2482394 0.4964789), wk = 0.0022624 k( 154) = ( 0.2429578 0.2429578 0.4859155), wk = 0.0022624 k( 155) = ( 0.2376761 0.2376761 0.4753521), wk = 0.0022624 k( 156) = ( 0.2323944 0.2323944 0.4647887), wk = 0.0022624 k( 157) = ( 0.2271127 0.2271127 0.4542254), wk = 0.0022624 k( 158) = ( 0.2218310 0.2218310 0.4436620), wk = 0.0022624 k( 159) = ( 0.2165493 0.2165493 0.4330986), wk = 0.0022624 k( 160) = ( 0.2112676 0.2112676 0.4225352), wk = 0.0022624 k( 161) = ( 0.2059859 0.2059859 0.4119718), wk = 0.0022624 k( 162) = ( 0.2007042 0.2007042 0.4014085), wk = 0.0022624 k( 163) = ( 0.1954225 0.1954225 0.3908451), wk = 0.0022624 k( 164) = ( 0.1901409 0.1901409 0.3802817), wk = 0.0022624 k( 165) = ( 0.1848591 0.1848592 0.3697183), wk = 0.0022624 k( 166) = ( 0.1795775 0.1795775 0.3591549), wk = 0.0022624 k( 167) = ( 0.1742958 0.1742958 0.3485915), wk = 0.0022624 k( 168) = ( 0.1690141 0.1690141 0.3380282), wk = 0.0022624 k( 169) = ( 0.1637324 0.1637324 0.3274648), wk = 0.0022624 k( 170) = ( 0.1584507 0.1584507 0.3169014), wk = 0.0022624 k( 171) = ( 0.1531690 0.1531690 0.3063380), wk = 0.0022624 k( 172) = ( 0.1478873 0.1478873 0.2957746), wk = 0.0022624 k( 173) = ( 0.1426056 0.1426056 0.2852113), wk = 0.0022624 k( 174) = ( 0.1373239 0.1373239 0.2746479), wk = 0.0022624 k( 175) = ( 0.1320422 0.1320422 0.2640845), wk = 0.0022624 k( 176) = ( 0.1267606 0.1267606 0.2535211), wk = 0.0022624 k( 177) = ( 0.1214789 0.1214789 0.2429578), wk = 0.0022624 k( 178) = ( 0.1161972 0.1161972 0.2323944), wk = 0.0022624 k( 179) = ( 0.1109155 0.1109155 0.2218310), wk = 0.0022624 k( 180) = ( 0.1056338 0.1056338 0.2112676), wk = 0.0022624 k( 181) = ( 0.1003521 0.1003521 0.2007042), wk = 0.0022624 k( 182) = ( 0.0950704 0.0950704 0.1901409), wk = 0.0022624 k( 183) = ( 0.0897887 0.0897887 0.1795775), wk = 0.0022624 k( 184) = ( 0.0845070 0.0845070 0.1690141), wk = 0.0022624 k( 185) = ( 0.0792253 0.0792253 0.1584507), wk = 0.0022624 k( 186) = ( 0.0739437 0.0739437 0.1478873), wk = 0.0022624 k( 187) = ( 0.0686620 0.0686620 0.1373239), wk = 0.0022624 k( 188) = ( 0.0633803 0.0633803 0.1267606), wk = 0.0022624 k( 189) = ( 0.0580986 0.0580986 0.1161972), wk = 0.0022624 k( 190) = ( 0.0528169 0.0528169 0.1056338), wk = 0.0022624 k( 191) = ( 0.0475352 0.0475352 0.0950704), wk = 0.0022624 k( 192) = ( 0.0422535 0.0422535 0.0845070), wk = 0.0022624 k( 193) = ( 0.0369718 0.0369718 0.0739437), wk = 0.0022624 k( 194) = ( 0.0316901 0.0316901 0.0633803), wk = 0.0022624 k( 195) = ( 0.0264084 0.0264084 0.0528169), wk = 0.0022624 k( 196) = ( 0.0211268 0.0211268 0.0422535), wk = 0.0022624 k( 197) = ( 0.0158451 0.0158451 0.0316901), wk = 0.0022624 k( 198) = ( 0.0105634 0.0105634 0.0211268), wk = 0.0022624 k( 199) = ( 0.0052817 0.0052817 0.0105634), wk = 0.0022624 k( 200) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022624 k( 201) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022624 k( 202) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0022624 k( 203) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0022624 k( 204) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0022624 k( 205) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0022624 k( 206) = ( 0.0431035 0.0431035 0.0431035), wk = 0.0022624 k( 207) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0022624 k( 208) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0022624 k( 209) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0022624 k( 210) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0022624 k( 211) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0022624 k( 212) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0022624 k( 213) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0022624 k( 214) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0022624 k( 215) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0022624 k( 216) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0022624 k( 217) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0022624 k( 218) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0022624 k( 219) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0022624 k( 220) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0022624 k( 221) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0022624 k( 222) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0022624 k( 223) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0022624 k( 224) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0022624 k( 225) = ( 0.2068966 0.2068966 0.2068966), wk = 0.0022624 k( 226) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0022624 k( 227) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0022624 k( 228) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0022624 k( 229) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0022624 k( 230) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0022624 k( 231) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0022624 k( 232) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0022624 k( 233) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0022624 k( 234) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0022624 k( 235) = ( 0.2931034 0.2931035 0.2931034), wk = 0.0022624 k( 236) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0022624 k( 237) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0022624 k( 238) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0022624 k( 239) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0022624 k( 240) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0022624 k( 241) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0022624 k( 242) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0022624 k( 243) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0022624 k( 244) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0022624 k( 245) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0022624 k( 246) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0022624 k( 247) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0022624 k( 248) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0022624 k( 249) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0022624 k( 250) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0022624 k( 251) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0022624 k( 252) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0022624 k( 253) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0022624 k( 254) = ( 0.4568966 0.4568966 0.4568966), wk = 0.0022624 k( 255) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0022624 k( 256) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0022624 k( 257) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0022624 k( 258) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0022624 k( 259) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022624 k( 260) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022624 k( 261) = ( 0.5030488 0.4939024 0.5030488), wk = 0.0022624 k( 262) = ( 0.5060976 0.4878049 0.5060976), wk = 0.0022624 k( 263) = ( 0.5091463 0.4817073 0.5091463), wk = 0.0022624 k( 264) = ( 0.5121951 0.4756098 0.5121951), wk = 0.0022624 k( 265) = ( 0.5152439 0.4695122 0.5152439), wk = 0.0022624 k( 266) = ( 0.5182927 0.4634146 0.5182927), wk = 0.0022624 k( 267) = ( 0.5213415 0.4573171 0.5213415), wk = 0.0022624 k( 268) = ( 0.5243902 0.4512195 0.5243902), wk = 0.0022624 k( 269) = ( 0.5274390 0.4451220 0.5274390), wk = 0.0022624 k( 270) = ( 0.5304878 0.4390244 0.5304878), wk = 0.0022624 k( 271) = ( 0.5335366 0.4329268 0.5335366), wk = 0.0022624 k( 272) = ( 0.5365854 0.4268293 0.5365854), wk = 0.0022624 k( 273) = ( 0.5396342 0.4207317 0.5396341), wk = 0.0022624 k( 274) = ( 0.5426829 0.4146341 0.5426829), wk = 0.0022624 k( 275) = ( 0.5457317 0.4085366 0.5457317), wk = 0.0022624 k( 276) = ( 0.5487805 0.4024390 0.5487805), wk = 0.0022624 k( 277) = ( 0.5518293 0.3963415 0.5518293), wk = 0.0022624 k( 278) = ( 0.5548781 0.3902439 0.5548781), wk = 0.0022624 k( 279) = ( 0.5579268 0.3841463 0.5579268), wk = 0.0022624 k( 280) = ( 0.5609756 0.3780488 0.5609756), wk = 0.0022624 k( 281) = ( 0.5640244 0.3719512 0.5640244), wk = 0.0022624 k( 282) = ( 0.5670732 0.3658537 0.5670732), wk = 0.0022624 k( 283) = ( 0.5701219 0.3597561 0.5701220), wk = 0.0022624 k( 284) = ( 0.5731707 0.3536585 0.5731707), wk = 0.0022624 k( 285) = ( 0.5762195 0.3475610 0.5762195), wk = 0.0022624 k( 286) = ( 0.5792683 0.3414634 0.5792683), wk = 0.0022624 k( 287) = ( 0.5823171 0.3353659 0.5823171), wk = 0.0022624 k( 288) = ( 0.5853658 0.3292683 0.5853659), wk = 0.0022624 k( 289) = ( 0.5884146 0.3231707 0.5884146), wk = 0.0022624 k( 290) = ( 0.5914634 0.3170732 0.5914634), wk = 0.0022624 k( 291) = ( 0.5945122 0.3109756 0.5945122), wk = 0.0022624 k( 292) = ( 0.5975610 0.3048781 0.5975610), wk = 0.0022624 k( 293) = ( 0.6006098 0.2987805 0.6006098), wk = 0.0022624 k( 294) = ( 0.6036585 0.2926829 0.6036585), wk = 0.0022624 k( 295) = ( 0.6067073 0.2865854 0.6067073), wk = 0.0022624 k( 296) = ( 0.6097561 0.2804878 0.6097561), wk = 0.0022624 k( 297) = ( 0.6128049 0.2743902 0.6128049), wk = 0.0022624 k( 298) = ( 0.6158537 0.2682927 0.6158537), wk = 0.0022624 k( 299) = ( 0.6189024 0.2621951 0.6189024), wk = 0.0022624 k( 300) = ( 0.6219512 0.2560976 0.6219512), wk = 0.0022624 k( 301) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022624 k( 302) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022624 k( 303) = ( 0.6197917 0.2500000 0.6302083), wk = 0.0022624 k( 304) = ( 0.6145833 0.2500000 0.6354167), wk = 0.0022624 k( 305) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0022624 k( 306) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0022624 k( 307) = ( 0.5989583 0.2500000 0.6510417), wk = 0.0022624 k( 308) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0022624 k( 309) = ( 0.5885417 0.2500000 0.6614583), wk = 0.0022624 k( 310) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0022624 k( 311) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0022624 k( 312) = ( 0.5729167 0.2500000 0.6770833), wk = 0.0022624 k( 313) = ( 0.5677083 0.2500000 0.6822917), wk = 0.0022624 k( 314) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0022624 k( 315) = ( 0.5572917 0.2500000 0.6927083), wk = 0.0022624 k( 316) = ( 0.5520833 0.2500000 0.6979167), wk = 0.0022624 k( 317) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0022624 k( 318) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0022624 k( 319) = ( 0.5364583 0.2500000 0.7135417), wk = 0.0022624 k( 320) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0022624 k( 321) = ( 0.5260417 0.2500000 0.7239583), wk = 0.0022624 k( 322) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0022624 k( 323) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0022624 k( 324) = ( 0.5104167 0.2500000 0.7395833), wk = 0.0022624 k( 325) = ( 0.5052083 0.2500000 0.7447917), wk = 0.0022624 k( 326) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022624 k( 327) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022624 k( 328) = ( 0.5000000 0.2552083 0.7447917), wk = 0.0022624 k( 329) = ( 0.5000000 0.2604167 0.7395833), wk = 0.0022624 k( 330) = ( 0.5000000 0.2656250 0.7343750), wk = 0.0022624 k( 331) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0022624 k( 332) = ( 0.5000000 0.2760417 0.7239583), wk = 0.0022624 k( 333) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0022624 k( 334) = ( 0.5000000 0.2864583 0.7135417), wk = 0.0022624 k( 335) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0022624 k( 336) = ( 0.5000000 0.2968750 0.7031250), wk = 0.0022624 k( 337) = ( 0.5000000 0.3020833 0.6979167), wk = 0.0022624 k( 338) = ( 0.5000000 0.3072917 0.6927083), wk = 0.0022624 k( 339) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0022624 k( 340) = ( 0.5000000 0.3177083 0.6822917), wk = 0.0022624 k( 341) = ( 0.5000000 0.3229167 0.6770833), wk = 0.0022624 k( 342) = ( 0.5000000 0.3281250 0.6718750), wk = 0.0022624 k( 343) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0022624 k( 344) = ( 0.5000000 0.3385417 0.6614583), wk = 0.0022624 k( 345) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0022624 k( 346) = ( 0.5000000 0.3489583 0.6510417), wk = 0.0022624 k( 347) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0022624 k( 348) = ( 0.5000000 0.3593750 0.6406250), wk = 0.0022624 k( 349) = ( 0.5000000 0.3645833 0.6354167), wk = 0.0022624 k( 350) = ( 0.5000000 0.3697917 0.6302083), wk = 0.0022624 k( 351) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0022624 k( 352) = ( 0.5000000 0.3802083 0.6197917), wk = 0.0022624 k( 353) = ( 0.5000000 0.3854167 0.6145833), wk = 0.0022624 k( 354) = ( 0.5000000 0.3906250 0.6093750), wk = 0.0022624 k( 355) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0022624 k( 356) = ( 0.5000000 0.4010417 0.5989583), wk = 0.0022624 k( 357) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0022624 k( 358) = ( 0.5000000 0.4114583 0.5885417), wk = 0.0022624 k( 359) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0022624 k( 360) = ( 0.5000000 0.4218750 0.5781250), wk = 0.0022624 k( 361) = ( 0.5000000 0.4270833 0.5729167), wk = 0.0022624 k( 362) = ( 0.5000000 0.4322917 0.5677083), wk = 0.0022624 k( 363) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0022624 k( 364) = ( 0.5000000 0.4427083 0.5572917), wk = 0.0022624 k( 365) = ( 0.5000000 0.4479167 0.5520833), wk = 0.0022624 k( 366) = ( 0.5000000 0.4531250 0.5468750), wk = 0.0022624 k( 367) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0022624 k( 368) = ( 0.5000000 0.4635417 0.5364583), wk = 0.0022624 k( 369) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0022624 k( 370) = ( 0.5000000 0.4739583 0.5260417), wk = 0.0022624 k( 371) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0022624 k( 372) = ( 0.5000000 0.4843750 0.5156250), wk = 0.0022624 k( 373) = ( 0.5000000 0.4895833 0.5104167), wk = 0.0022624 k( 374) = ( 0.5000000 0.4947917 0.5052083), wk = 0.0022624 k( 375) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022624 k( 376) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022624 k( 377) = ( 0.4969512 0.4969512 0.5060976), wk = 0.0022624 k( 378) = ( 0.4939024 0.4939024 0.5121951), wk = 0.0022624 k( 379) = ( 0.4908537 0.4908537 0.5182927), wk = 0.0022624 k( 380) = ( 0.4878049 0.4878049 0.5243902), wk = 0.0022624 k( 381) = ( 0.4847561 0.4847561 0.5304878), wk = 0.0022624 k( 382) = ( 0.4817073 0.4817073 0.5365854), wk = 0.0022624 k( 383) = ( 0.4786585 0.4786585 0.5426829), wk = 0.0022624 k( 384) = ( 0.4756098 0.4756098 0.5487805), wk = 0.0022624 k( 385) = ( 0.4725610 0.4725610 0.5548781), wk = 0.0022624 k( 386) = ( 0.4695122 0.4695122 0.5609756), wk = 0.0022624 k( 387) = ( 0.4664634 0.4664634 0.5670732), wk = 0.0022624 k( 388) = ( 0.4634146 0.4634146 0.5731707), wk = 0.0022624 k( 389) = ( 0.4603659 0.4603659 0.5792683), wk = 0.0022624 k( 390) = ( 0.4573171 0.4573171 0.5853658), wk = 0.0022624 k( 391) = ( 0.4542683 0.4542683 0.5914634), wk = 0.0022624 k( 392) = ( 0.4512195 0.4512195 0.5975610), wk = 0.0022624 k( 393) = ( 0.4481707 0.4481707 0.6036585), wk = 0.0022624 k( 394) = ( 0.4451219 0.4451220 0.6097561), wk = 0.0022624 k( 395) = ( 0.4420732 0.4420732 0.6158537), wk = 0.0022624 k( 396) = ( 0.4390244 0.4390244 0.6219512), wk = 0.0022624 k( 397) = ( 0.4359756 0.4359756 0.6280488), wk = 0.0022624 k( 398) = ( 0.4329268 0.4329268 0.6341463), wk = 0.0022624 k( 399) = ( 0.4298781 0.4298781 0.6402439), wk = 0.0022624 k( 400) = ( 0.4268293 0.4268293 0.6463415), wk = 0.0022624 k( 401) = ( 0.4237805 0.4237805 0.6524390), wk = 0.0022624 k( 402) = ( 0.4207317 0.4207317 0.6585366), wk = 0.0022624 k( 403) = ( 0.4176829 0.4176829 0.6646342), wk = 0.0022624 k( 404) = ( 0.4146341 0.4146341 0.6707317), wk = 0.0022624 k( 405) = ( 0.4115854 0.4115854 0.6768293), wk = 0.0022624 k( 406) = ( 0.4085366 0.4085366 0.6829268), wk = 0.0022624 k( 407) = ( 0.4054878 0.4054878 0.6890244), wk = 0.0022624 k( 408) = ( 0.4024390 0.4024390 0.6951220), wk = 0.0022624 k( 409) = ( 0.3993902 0.3993902 0.7012195), wk = 0.0022624 k( 410) = ( 0.3963415 0.3963415 0.7073171), wk = 0.0022624 k( 411) = ( 0.3932927 0.3932927 0.7134146), wk = 0.0022624 k( 412) = ( 0.3902439 0.3902439 0.7195122), wk = 0.0022624 k( 413) = ( 0.3871951 0.3871951 0.7256098), wk = 0.0022624 k( 414) = ( 0.3841463 0.3841463 0.7317073), wk = 0.0022624 k( 415) = ( 0.3810976 0.3810976 0.7378049), wk = 0.0022624 k( 416) = ( 0.3780488 0.3780488 0.7439024), wk = 0.0022624 k( 417) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022624 k( 418) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022624 k( 419) = ( 0.6197917 0.2395833 0.6197917), wk = 0.0022624 k( 420) = ( 0.6145833 0.2291667 0.6145833), wk = 0.0022624 k( 421) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0022624 k( 422) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0022624 k( 423) = ( 0.5989583 0.1979167 0.5989583), wk = 0.0022624 k( 424) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0022624 k( 425) = ( 0.5885417 0.1770833 0.5885417), wk = 0.0022624 k( 426) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0022624 k( 427) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0022624 k( 428) = ( 0.5729167 0.1458333 0.5729167), wk = 0.0022624 k( 429) = ( 0.5677083 0.1354167 0.5677083), wk = 0.0022624 k( 430) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0022624 k( 431) = ( 0.5572917 0.1145833 0.5572917), wk = 0.0022624 k( 432) = ( 0.5520833 0.1041667 0.5520833), wk = 0.0022624 k( 433) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0022624 k( 434) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0022624 k( 435) = ( 0.5364583 0.0729167 0.5364583), wk = 0.0022624 k( 436) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0022624 k( 437) = ( 0.5260417 0.0520833 0.5260417), wk = 0.0022624 k( 438) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0022624 k( 439) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0022624 k( 440) = ( 0.5104167 0.0208333 0.5104167), wk = 0.0022624 k( 441) = ( 0.5052083 0.0104167 0.5052083), wk = 0.0022624 k( 442) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022624 Dense grid: 27989 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 6231 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 36, 22) NL pseudopotentials 0.01 Mb ( 18, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 583) G-vector shells 0.00 Mb ( 214) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 36, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 48, 2, 22) The potential is recalculated from file : ./PdC.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.5 secs Computing kpt #: 2 total cpu time spent up to now is 41.6 secs Computing kpt #: 3 total cpu time spent up to now is 41.8 secs Computing kpt #: 4 total cpu time spent up to now is 42.0 secs Computing kpt #: 5 total cpu time spent up to now is 42.1 secs Computing kpt #: 6 total cpu time spent up to now is 42.3 secs Computing kpt #: 7 total cpu time spent up to now is 42.5 secs Computing kpt #: 8 total cpu time spent up to now is 42.6 secs Computing kpt #: 9 total cpu time spent up to now is 42.8 secs Computing kpt #: 10 total cpu time spent up to now is 43.0 secs Computing kpt #: 11 total cpu time spent up to now is 43.2 secs Computing kpt #: 12 total cpu time spent up to now is 43.4 secs Computing kpt #: 13 total cpu time spent up to now is 43.6 secs Computing kpt #: 14 total cpu time spent up to now is 43.8 secs Computing kpt #: 15 total cpu time spent up to now is 44.0 secs Computing kpt #: 16 total cpu time spent up to now is 44.1 secs Computing kpt #: 17 total cpu time spent up to now is 44.3 secs Computing kpt #: 18 total cpu time spent up to now is 44.5 secs Computing kpt #: 19 total cpu time spent up to now is 44.6 secs Computing kpt #: 20 total cpu time spent up to now is 44.8 secs Computing kpt #: 21 total cpu time spent up to now is 45.0 secs Computing kpt #: 22 total cpu time spent up to now is 45.1 secs Computing kpt #: 23 total cpu time spent up to now is 45.3 secs Computing kpt #: 24 total cpu time spent up to now is 45.4 secs Computing kpt #: 25 total cpu time spent up to now is 45.6 secs Computing kpt #: 26 total cpu time spent up to now is 45.7 secs Computing kpt #: 27 total cpu time spent up to now is 45.9 secs Computing kpt #: 28 total cpu time spent up to now is 46.0 secs Computing kpt #: 29 total cpu time spent up to now is 46.2 secs Computing kpt #: 30 total cpu time spent up to now is 46.3 secs Computing kpt #: 31 total cpu time spent up to now is 46.5 secs Computing kpt #: 32 total cpu time spent up to now is 46.6 secs Computing kpt #: 33 total cpu time spent up to now is 46.8 secs Computing kpt #: 34 total cpu time spent up to now is 46.9 secs Computing kpt #: 35 total cpu time spent up to now is 47.1 secs Computing kpt #: 36 total cpu time spent up to now is 47.2 secs Computing kpt #: 37 total cpu time spent up to now is 47.4 secs Computing kpt #: 38 total cpu time spent up to now is 47.5 secs Computing kpt #: 39 total cpu time spent up to now is 47.7 secs Computing kpt #: 40 total cpu time spent up to now is 47.8 secs Computing kpt #: 41 total cpu time spent up to now is 47.9 secs Computing kpt #: 42 total cpu time spent up to now is 48.1 secs Computing kpt #: 43 total cpu time spent up to now is 48.2 secs Computing kpt #: 44 total cpu time spent up to now is 48.4 secs Computing kpt #: 45 total cpu time spent up to now is 48.5 secs Computing kpt #: 46 total cpu time spent up to now is 48.7 secs Computing kpt #: 47 total cpu time spent up to now is 48.8 secs Computing kpt #: 48 total cpu time spent up to now is 49.0 secs Computing kpt #: 49 total cpu time spent up to now is 49.1 secs Computing kpt #: 50 total cpu time spent up to now is 49.2 secs Computing kpt #: 51 total cpu time spent up to now is 49.4 secs Computing kpt #: 52 total cpu time spent up to now is 49.5 secs Computing kpt #: 53 total cpu time spent up to now is 49.7 secs Computing kpt #: 54 total cpu time spent up to now is 49.8 secs Computing kpt #: 55 total cpu time spent up to now is 49.9 secs Computing kpt #: 56 total cpu time spent up to now is 50.1 secs Computing kpt #: 57 total cpu time spent up to now is 50.2 secs Computing kpt #: 58 total cpu time spent up to now is 50.4 secs Computing kpt #: 59 total cpu time spent up to now is 50.5 secs Computing kpt #: 60 total cpu time spent up to now is 50.7 secs Computing kpt #: 61 total cpu time spent up to now is 50.8 secs Computing kpt #: 62 total cpu time spent up to now is 51.0 secs Computing kpt #: 63 total cpu time spent up to now is 51.2 secs Computing kpt #: 64 total cpu time spent up to now is 51.3 secs Computing kpt #: 65 total cpu time spent up to now is 51.5 secs Computing kpt #: 66 total cpu time spent up to now is 51.9 secs Computing kpt #: 67 total cpu time spent up to now is 52.1 secs Computing kpt #: 68 total cpu time spent up to now is 52.3 secs Computing kpt #: 69 total cpu time spent up to now is 52.5 secs Computing kpt #: 70 total cpu time spent up to now is 52.6 secs Computing kpt #: 71 total cpu time spent up to now is 52.9 secs Computing kpt #: 72 total cpu time spent up to now is 53.1 secs Computing kpt #: 73 total cpu time spent up to now is 53.4 secs Computing kpt #: 74 total cpu time spent up to now is 53.5 secs Computing kpt #: 75 total cpu time spent up to now is 53.7 secs Computing kpt #: 76 total cpu time spent up to now is 53.9 secs Computing kpt #: 77 total cpu time spent up to now is 54.1 secs Computing kpt #: 78 total cpu time spent up to now is 54.3 secs Computing kpt #: 79 total cpu time spent up to now is 54.5 secs Computing kpt #: 80 total cpu time spent up to now is 54.7 secs Computing kpt #: 81 total cpu time spent up to now is 55.0 secs Computing kpt #: 82 total cpu time spent up to now is 55.2 secs Computing kpt #: 83 total cpu time spent up to now is 55.4 secs Computing kpt #: 84 total cpu time spent up to now is 55.6 secs Computing kpt #: 85 total cpu time spent up to now is 55.8 secs Computing kpt #: 86 total cpu time spent up to now is 56.0 secs Computing kpt #: 87 total cpu time spent up to now is 56.2 secs Computing kpt #: 88 total cpu time spent up to now is 56.3 secs Computing kpt #: 89 total cpu time spent up to now is 56.5 secs Computing kpt #: 90 total cpu time spent up to now is 56.6 secs Computing kpt #: 91 total cpu time spent up to now is 56.8 secs Computing kpt #: 92 total cpu time spent up to now is 57.0 secs Computing kpt #: 93 total cpu time spent up to now is 57.1 secs Computing kpt #: 94 total cpu time spent up to now is 57.3 secs Computing kpt #: 95 total cpu time spent up to now is 57.5 secs Computing kpt #: 96 total cpu time spent up to now is 57.6 secs Computing kpt #: 97 total cpu time spent up to now is 57.8 secs Computing kpt #: 98 total cpu time spent up to now is 58.1 secs Computing kpt #: 99 total cpu time spent up to now is 58.3 secs Computing kpt #: 100 total cpu time spent up to now is 58.5 secs Computing kpt #: 101 total cpu time spent up to now is 58.7 secs Computing kpt #: 102 total cpu time spent up to now is 59.2 secs Computing kpt #: 103 total cpu time spent up to now is 59.5 secs Computing kpt #: 104 total cpu time spent up to now is 59.7 secs Computing kpt #: 105 total cpu time spent up to now is 59.9 secs Computing kpt #: 106 total cpu time spent up to now is 60.1 secs Computing kpt #: 107 total cpu time spent up to now is 60.3 secs Computing kpt #: 108 total cpu time spent up to now is 60.6 secs Computing kpt #: 109 total cpu time spent up to now is 60.8 secs Computing kpt #: 110 total cpu time spent up to now is 61.1 secs Computing kpt #: 111 total cpu time spent up to now is 61.3 secs Computing kpt #: 112 total cpu time spent up to now is 61.5 secs Computing kpt #: 113 total cpu time spent up to now is 61.7 secs Computing kpt #: 114 total cpu time spent up to now is 61.9 secs Computing kpt #: 115 total cpu time spent up to now is 62.2 secs Computing kpt #: 116 total cpu time spent up to now is 62.5 secs Computing kpt #: 117 total cpu time spent up to now is 62.6 secs Computing kpt #: 118 total cpu time spent up to now is 62.8 secs Computing kpt #: 119 total cpu time spent up to now is 63.0 secs Computing kpt #: 120 total cpu time spent up to now is 63.1 secs Computing kpt #: 121 total cpu time spent up to now is 63.3 secs Computing kpt #: 122 total cpu time spent up to now is 63.4 secs Computing kpt #: 123 total cpu time spent up to now is 63.6 secs Computing kpt #: 124 total cpu time spent up to now is 63.8 secs Computing kpt #: 125 total cpu time spent up to now is 63.9 secs Computing kpt #: 126 total cpu time spent up to now is 64.1 secs Computing kpt #: 127 total cpu time spent up to now is 64.3 secs Computing kpt #: 128 total cpu time spent up to now is 64.5 secs Computing kpt #: 129 total cpu time spent up to now is 64.8 secs Computing kpt #: 130 total cpu time spent up to now is 65.2 secs Computing kpt #: 131 total cpu time spent up to now is 65.3 secs Computing kpt #: 132 total cpu time spent up to now is 65.5 secs Computing kpt #: 133 total cpu time spent up to now is 65.7 secs Computing kpt #: 134 total cpu time spent up to now is 65.9 secs Computing kpt #: 135 total cpu time spent up to now is 66.1 secs Computing kpt #: 136 total cpu time spent up to now is 66.3 secs Computing kpt #: 137 total cpu time spent up to now is 66.5 secs Computing kpt #: 138 total cpu time spent up to now is 66.7 secs Computing kpt #: 139 total cpu time spent up to now is 66.8 secs Computing kpt #: 140 total cpu time spent up to now is 67.1 secs Computing kpt #: 141 total cpu time spent up to now is 67.2 secs Computing kpt #: 142 total cpu time spent up to now is 67.4 secs Computing kpt #: 143 total cpu time spent up to now is 67.6 secs Computing kpt #: 144 total cpu time spent up to now is 67.7 secs Computing kpt #: 145 total cpu time spent up to now is 67.9 secs Computing kpt #: 146 total cpu time spent up to now is 68.1 secs Computing kpt #: 147 total cpu time spent up to now is 68.2 secs Computing kpt #: 148 total cpu time spent up to now is 68.4 secs Computing kpt #: 149 total cpu time spent up to now is 68.5 secs Computing kpt #: 150 total cpu time spent up to now is 68.7 secs Computing kpt #: 151 total cpu time spent up to now is 68.9 secs Computing kpt #: 152 total cpu time spent up to now is 69.0 secs Computing kpt #: 153 total cpu time spent up to now is 69.2 secs Computing kpt #: 154 total cpu time spent up to now is 69.4 secs Computing kpt #: 155 total cpu time spent up to now is 69.5 secs Computing kpt #: 156 total cpu time spent up to now is 69.8 secs Computing kpt #: 157 total cpu time spent up to now is 70.0 secs Computing kpt #: 158 total cpu time spent up to now is 70.3 secs Computing kpt #: 159 total cpu time spent up to now is 70.4 secs Computing kpt #: 160 total cpu time spent up to now is 70.7 secs Computing kpt #: 161 total cpu time spent up to now is 71.0 secs Computing kpt #: 162 total cpu time spent up to now is 71.3 secs Computing kpt #: 163 total cpu time spent up to now is 71.5 secs Computing kpt #: 164 total cpu time spent up to now is 71.6 secs Computing kpt #: 165 total cpu time spent up to now is 71.8 secs Computing kpt #: 166 total cpu time spent up to now is 72.1 secs Computing kpt #: 167 total cpu time spent up to now is 72.3 secs Computing kpt #: 168 total cpu time spent up to now is 72.7 secs Computing kpt #: 169 total cpu time spent up to now is 73.0 secs Computing kpt #: 170 total cpu time spent up to now is 73.2 secs Computing kpt #: 171 total cpu time spent up to now is 73.4 secs Computing kpt #: 172 total cpu time spent up to now is 73.6 secs Computing kpt #: 173 total cpu time spent up to now is 73.7 secs Computing kpt #: 174 total cpu time spent up to now is 73.9 secs Computing kpt #: 175 total cpu time spent up to now is 74.1 secs Computing kpt #: 176 total cpu time spent up to now is 74.3 secs Computing kpt #: 177 total cpu time spent up to now is 74.4 secs Computing kpt #: 178 total cpu time spent up to now is 74.6 secs Computing kpt #: 179 total cpu time spent up to now is 74.8 secs Computing kpt #: 180 total cpu time spent up to now is 75.0 secs Computing kpt #: 181 total cpu time spent up to now is 75.2 secs Computing kpt #: 182 total cpu time spent up to now is 75.4 secs Computing kpt #: 183 total cpu time spent up to now is 75.6 secs Computing kpt #: 184 total cpu time spent up to now is 75.9 secs Computing kpt #: 185 total cpu time spent up to now is 76.3 secs Computing kpt #: 186 total cpu time spent up to now is 76.6 secs Computing kpt #: 187 total cpu time spent up to now is 76.8 secs Computing kpt #: 188 total cpu time spent up to now is 77.0 secs Computing kpt #: 189 total cpu time spent up to now is 77.3 secs Computing kpt #: 190 total cpu time spent up to now is 77.7 secs Computing kpt #: 191 total cpu time spent up to now is 77.9 secs Computing kpt #: 192 total cpu time spent up to now is 78.1 secs Computing kpt #: 193 total cpu time spent up to now is 78.3 secs Computing kpt #: 194 total cpu time spent up to now is 78.5 secs Computing kpt #: 195 total cpu time spent up to now is 78.9 secs Computing kpt #: 196 total cpu time spent up to now is 79.2 secs Computing kpt #: 197 total cpu time spent up to now is 79.5 secs Computing kpt #: 198 total cpu time spent up to now is 79.7 secs Computing kpt #: 199 total cpu time spent up to now is 79.8 secs Computing kpt #: 200 total cpu time spent up to now is 80.0 secs Computing kpt #: 201 total cpu time spent up to now is 80.2 secs Computing kpt #: 202 total cpu time spent up to now is 80.3 secs Computing kpt #: 203 total cpu time spent up to now is 80.5 secs Computing kpt #: 204 total cpu time spent up to now is 80.7 secs Computing kpt #: 205 total cpu time spent up to now is 80.9 secs Computing kpt #: 206 total cpu time spent up to now is 81.0 secs Computing kpt #: 207 total cpu time spent up to now is 81.2 secs Computing kpt #: 208 total cpu time spent up to now is 81.4 secs Computing kpt #: 209 total cpu time spent up to now is 81.7 secs Computing kpt #: 210 total cpu time spent up to now is 81.9 secs Computing kpt #: 211 total cpu time spent up to now is 82.1 secs Computing kpt #: 212 total cpu time spent up to now is 82.3 secs Computing kpt #: 213 total cpu time spent up to now is 82.6 secs Computing kpt #: 214 total cpu time spent up to now is 82.9 secs Computing kpt #: 215 total cpu time spent up to now is 83.0 secs Computing kpt #: 216 total cpu time spent up to now is 83.3 secs Computing kpt #: 217 total cpu time spent up to now is 83.5 secs Computing kpt #: 218 total cpu time spent up to now is 83.7 secs Computing kpt #: 219 total cpu time spent up to now is 83.9 secs Computing kpt #: 220 total cpu time spent up to now is 84.0 secs Computing kpt #: 221 total cpu time spent up to now is 84.3 secs Computing kpt #: 222 total cpu time spent up to now is 84.5 secs Computing kpt #: 223 total cpu time spent up to now is 84.7 secs Computing kpt #: 224 total cpu time spent up to now is 84.9 secs Computing kpt #: 225 total cpu time spent up to now is 85.2 secs Computing kpt #: 226 total cpu time spent up to now is 85.4 secs Computing kpt #: 227 total cpu time spent up to now is 85.6 secs Computing kpt #: 228 total cpu time spent up to now is 85.8 secs Computing kpt #: 229 total cpu time spent up to now is 86.1 secs Computing kpt #: 230 total cpu time spent up to now is 86.2 secs Computing kpt #: 231 total cpu time spent up to now is 86.4 secs Computing kpt #: 232 total cpu time spent up to now is 86.5 secs Computing kpt #: 233 total cpu time spent up to now is 86.7 secs Computing kpt #: 234 total cpu time spent up to now is 86.8 secs Computing kpt #: 235 total cpu time spent up to now is 87.0 secs Computing kpt #: 236 total cpu time spent up to now is 87.1 secs Computing kpt #: 237 total cpu time spent up to now is 87.3 secs Computing kpt #: 238 total cpu time spent up to now is 87.4 secs Computing kpt #: 239 total cpu time spent up to now is 87.6 secs Computing kpt #: 240 total cpu time spent up to now is 87.7 secs Computing kpt #: 241 total cpu time spent up to now is 87.9 secs Computing kpt #: 242 total cpu time spent up to now is 88.0 secs Computing kpt #: 243 total cpu time spent up to now is 88.2 secs Computing kpt #: 244 total cpu time spent up to now is 88.4 secs Computing kpt #: 245 total cpu time spent up to now is 88.5 secs Computing kpt #: 246 total cpu time spent up to now is 88.7 secs Computing kpt #: 247 total cpu time spent up to now is 88.9 secs Computing kpt #: 248 total cpu time spent up to now is 89.1 secs Computing kpt #: 249 total cpu time spent up to now is 89.2 secs Computing kpt #: 250 total cpu time spent up to now is 89.4 secs Computing kpt #: 251 total cpu time spent up to now is 89.8 secs Computing kpt #: 252 total cpu time spent up to now is 90.0 secs Computing kpt #: 253 total cpu time spent up to now is 90.2 secs Computing kpt #: 254 total cpu time spent up to now is 90.4 secs Computing kpt #: 255 total cpu time spent up to now is 90.6 secs Computing kpt #: 256 total cpu time spent up to now is 90.8 secs Computing kpt #: 257 total cpu time spent up to now is 91.0 secs Computing kpt #: 258 total cpu time spent up to now is 91.2 secs Computing kpt #: 259 total cpu time spent up to now is 91.5 secs Computing kpt #: 260 total cpu time spent up to now is 91.6 secs Computing kpt #: 261 total cpu time spent up to now is 92.0 secs Computing kpt #: 262 total cpu time spent up to now is 92.2 secs Computing kpt #: 263 total cpu time spent up to now is 92.4 secs Computing kpt #: 264 total cpu time spent up to now is 92.6 secs Computing kpt #: 265 total cpu time spent up to now is 92.9 secs Computing kpt #: 266 total cpu time spent up to now is 93.1 secs Computing kpt #: 267 total cpu time spent up to now is 93.2 secs Computing kpt #: 268 total cpu time spent up to now is 93.4 secs Computing kpt #: 269 total cpu time spent up to now is 93.6 secs Computing kpt #: 270 total cpu time spent up to now is 93.7 secs Computing kpt #: 271 total cpu time spent up to now is 93.9 secs Computing kpt #: 272 total cpu time spent up to now is 94.0 secs Computing kpt #: 273 total cpu time spent up to now is 94.2 secs Computing kpt #: 274 total cpu time spent up to now is 94.3 secs Computing kpt #: 275 total cpu time spent up to now is 94.5 secs Computing kpt #: 276 total cpu time spent up to now is 94.7 secs Computing kpt #: 277 total cpu time spent up to now is 94.9 secs Computing kpt #: 278 total cpu time spent up to now is 95.1 secs Computing kpt #: 279 total cpu time spent up to now is 95.3 secs Computing kpt #: 280 total cpu time spent up to now is 95.5 secs Computing kpt #: 281 total cpu time spent up to now is 95.7 secs Computing kpt #: 282 total cpu time spent up to now is 95.9 secs Computing kpt #: 283 total cpu time spent up to now is 96.1 secs Computing kpt #: 284 total cpu time spent up to now is 96.4 secs Computing kpt #: 285 total cpu time spent up to now is 96.6 secs Computing kpt #: 286 total cpu time spent up to now is 97.0 secs Computing kpt #: 287 total cpu time spent up to now is 97.2 secs Computing kpt #: 288 total cpu time spent up to now is 97.5 secs Computing kpt #: 289 total cpu time spent up to now is 97.8 secs Computing kpt #: 290 total cpu time spent up to now is 98.1 secs Computing kpt #: 291 total cpu time spent up to now is 98.3 secs Computing kpt #: 292 total cpu time spent up to now is 98.4 secs Computing kpt #: 293 total cpu time spent up to now is 98.6 secs Computing kpt #: 294 total cpu time spent up to now is 98.7 secs Computing kpt #: 295 total cpu time spent up to now is 98.9 secs Computing kpt #: 296 total cpu time spent up to now is 99.1 secs Computing kpt #: 297 total cpu time spent up to now is 99.2 secs Computing kpt #: 298 total cpu time spent up to now is 99.5 secs Computing kpt #: 299 total cpu time spent up to now is 99.7 secs Computing kpt #: 300 total cpu time spent up to now is 99.8 secs Computing kpt #: 301 total cpu time spent up to now is 100.1 secs Computing kpt #: 302 total cpu time spent up to now is 100.2 secs Computing kpt #: 303 total cpu time spent up to now is 100.5 secs Computing kpt #: 304 total cpu time spent up to now is 100.7 secs Computing kpt #: 305 total cpu time spent up to now is 100.9 secs Computing kpt #: 306 total cpu time spent up to now is 101.3 secs Computing kpt #: 307 total cpu time spent up to now is 101.4 secs Computing kpt #: 308 total cpu time spent up to now is 101.6 secs Computing kpt #: 309 total cpu time spent up to now is 101.8 secs Computing kpt #: 310 total cpu time spent up to now is 102.2 secs Computing kpt #: 311 total cpu time spent up to now is 102.4 secs Computing kpt #: 312 total cpu time spent up to now is 102.6 secs Computing kpt #: 313 total cpu time spent up to now is 102.8 secs Computing kpt #: 314 total cpu time spent up to now is 103.2 secs Computing kpt #: 315 total cpu time spent up to now is 103.4 secs Computing kpt #: 316 total cpu time spent up to now is 103.7 secs Computing kpt #: 317 total cpu time spent up to now is 103.9 secs Computing kpt #: 318 total cpu time spent up to now is 104.1 secs Computing kpt #: 319 total cpu time spent up to now is 104.3 secs Computing kpt #: 320 total cpu time spent up to now is 104.5 secs Computing kpt #: 321 total cpu time spent up to now is 104.6 secs Computing kpt #: 322 total cpu time spent up to now is 104.8 secs Computing kpt #: 323 total cpu time spent up to now is 105.0 secs Computing kpt #: 324 total cpu time spent up to now is 105.2 secs Computing kpt #: 325 total cpu time spent up to now is 105.3 secs Computing kpt #: 326 total cpu time spent up to now is 105.5 secs Computing kpt #: 327 total cpu time spent up to now is 105.7 secs Computing kpt #: 328 total cpu time spent up to now is 105.8 secs Computing kpt #: 329 total cpu time spent up to now is 106.0 secs Computing kpt #: 330 total cpu time spent up to now is 106.2 secs Computing kpt #: 331 total cpu time spent up to now is 106.8 secs Computing kpt #: 332 total cpu time spent up to now is 107.0 secs Computing kpt #: 333 total cpu time spent up to now is 107.2 secs Computing kpt #: 334 total cpu time spent up to now is 107.3 secs Computing kpt #: 335 total cpu time spent up to now is 107.5 secs Computing kpt #: 336 total cpu time spent up to now is 107.7 secs Computing kpt #: 337 total cpu time spent up to now is 107.8 secs Computing kpt #: 338 total cpu time spent up to now is 108.0 secs Computing kpt #: 339 total cpu time spent up to now is 108.1 secs Computing kpt #: 340 total cpu time spent up to now is 108.3 secs Computing kpt #: 341 total cpu time spent up to now is 108.5 secs Computing kpt #: 342 total cpu time spent up to now is 108.6 secs Computing kpt #: 343 total cpu time spent up to now is 108.8 secs Computing kpt #: 344 total cpu time spent up to now is 108.9 secs Computing kpt #: 345 total cpu time spent up to now is 109.1 secs Computing kpt #: 346 total cpu time spent up to now is 109.3 secs Computing kpt #: 347 total cpu time spent up to now is 109.4 secs Computing kpt #: 348 total cpu time spent up to now is 109.6 secs Computing kpt #: 349 total cpu time spent up to now is 109.7 secs Computing kpt #: 350 total cpu time spent up to now is 109.9 secs Computing kpt #: 351 total cpu time spent up to now is 110.3 secs Computing kpt #: 352 total cpu time spent up to now is 110.5 secs Computing kpt #: 353 total cpu time spent up to now is 110.6 secs Computing kpt #: 354 total cpu time spent up to now is 110.8 secs Computing kpt #: 355 total cpu time spent up to now is 110.9 secs Computing kpt #: 356 total cpu time spent up to now is 111.2 secs Computing kpt #: 357 total cpu time spent up to now is 111.4 secs Computing kpt #: 358 total cpu time spent up to now is 111.6 secs Computing kpt #: 359 total cpu time spent up to now is 111.7 secs Computing kpt #: 360 total cpu time spent up to now is 112.1 secs Computing kpt #: 361 total cpu time spent up to now is 112.4 secs Computing kpt #: 362 total cpu time spent up to now is 112.8 secs Computing kpt #: 363 total cpu time spent up to now is 113.0 secs Computing kpt #: 364 total cpu time spent up to now is 113.2 secs Computing kpt #: 365 total cpu time spent up to now is 113.6 secs Computing kpt #: 366 total cpu time spent up to now is 113.8 secs Computing kpt #: 367 total cpu time spent up to now is 113.9 secs Computing kpt #: 368 total cpu time spent up to now is 114.1 secs Computing kpt #: 369 total cpu time spent up to now is 114.2 secs Computing kpt #: 370 total cpu time spent up to now is 114.4 secs Computing kpt #: 371 total cpu time spent up to now is 114.5 secs Computing kpt #: 372 total cpu time spent up to now is 114.7 secs Computing kpt #: 373 total cpu time spent up to now is 115.0 secs Computing kpt #: 374 total cpu time spent up to now is 115.1 secs Computing kpt #: 375 total cpu time spent up to now is 115.3 secs Computing kpt #: 376 total cpu time spent up to now is 115.4 secs Computing kpt #: 377 total cpu time spent up to now is 115.5 secs Computing kpt #: 378 total cpu time spent up to now is 115.7 secs Computing kpt #: 379 total cpu time spent up to now is 115.8 secs Computing kpt #: 380 total cpu time spent up to now is 116.0 secs Computing kpt #: 381 total cpu time spent up to now is 116.1 secs Computing kpt #: 382 total cpu time spent up to now is 116.3 secs Computing kpt #: 383 total cpu time spent up to now is 116.4 secs Computing kpt #: 384 total cpu time spent up to now is 116.6 secs Computing kpt #: 385 total cpu time spent up to now is 116.7 secs Computing kpt #: 386 total cpu time spent up to now is 116.9 secs Computing kpt #: 387 total cpu time spent up to now is 117.1 secs Computing kpt #: 388 total cpu time spent up to now is 117.3 secs Computing kpt #: 389 total cpu time spent up to now is 117.5 secs Computing kpt #: 390 total cpu time spent up to now is 117.7 secs Computing kpt #: 391 total cpu time spent up to now is 117.9 secs Computing kpt #: 392 total cpu time spent up to now is 118.1 secs Computing kpt #: 393 total cpu time spent up to now is 118.3 secs Computing kpt #: 394 total cpu time spent up to now is 118.7 secs Computing kpt #: 395 total cpu time spent up to now is 118.9 secs Computing kpt #: 396 total cpu time spent up to now is 119.1 secs Computing kpt #: 397 total cpu time spent up to now is 119.2 secs Computing kpt #: 398 total cpu time spent up to now is 119.6 secs Computing kpt #: 399 total cpu time spent up to now is 119.9 secs Computing kpt #: 400 total cpu time spent up to now is 120.2 secs Computing kpt #: 401 total cpu time spent up to now is 120.6 secs Computing kpt #: 402 total cpu time spent up to now is 120.8 secs Computing kpt #: 403 total cpu time spent up to now is 121.0 secs Computing kpt #: 404 total cpu time spent up to now is 121.1 secs Computing kpt #: 405 total cpu time spent up to now is 121.3 secs Computing kpt #: 406 total cpu time spent up to now is 121.4 secs Computing kpt #: 407 total cpu time spent up to now is 121.6 secs Computing kpt #: 408 total cpu time spent up to now is 121.7 secs Computing kpt #: 409 total cpu time spent up to now is 121.9 secs Computing kpt #: 410 total cpu time spent up to now is 122.1 secs Computing kpt #: 411 total cpu time spent up to now is 122.2 secs Computing kpt #: 412 total cpu time spent up to now is 122.4 secs Computing kpt #: 413 total cpu time spent up to now is 122.5 secs Computing kpt #: 414 total cpu time spent up to now is 122.7 secs Computing kpt #: 415 total cpu time spent up to now is 122.9 secs Computing kpt #: 416 total cpu time spent up to now is 123.0 secs Computing kpt #: 417 total cpu time spent up to now is 123.2 secs Computing kpt #: 418 total cpu time spent up to now is 123.6 secs Computing kpt #: 419 total cpu time spent up to now is 124.1 secs Computing kpt #: 420 total cpu time spent up to now is 124.3 secs Computing kpt #: 421 total cpu time spent up to now is 124.5 secs Computing kpt #: 422 total cpu time spent up to now is 124.7 secs Computing kpt #: 423 total cpu time spent up to now is 125.1 secs Computing kpt #: 424 total cpu time spent up to now is 125.3 secs Computing kpt #: 425 total cpu time spent up to now is 125.5 secs Computing kpt #: 426 total cpu time spent up to now is 125.6 secs Computing kpt #: 427 total cpu time spent up to now is 125.9 secs Computing kpt #: 428 total cpu time spent up to now is 126.2 secs Computing kpt #: 429 total cpu time spent up to now is 126.3 secs Computing kpt #: 430 total cpu time spent up to now is 126.6 secs Computing kpt #: 431 total cpu time spent up to now is 126.8 secs Computing kpt #: 432 total cpu time spent up to now is 126.9 secs Computing kpt #: 433 total cpu time spent up to now is 127.1 secs Computing kpt #: 434 total cpu time spent up to now is 127.2 secs Computing kpt #: 435 total cpu time spent up to now is 127.4 secs Computing kpt #: 436 total cpu time spent up to now is 127.5 secs Computing kpt #: 437 total cpu time spent up to now is 127.7 secs Computing kpt #: 438 total cpu time spent up to now is 127.8 secs Computing kpt #: 439 total cpu time spent up to now is 127.9 secs Computing kpt #: 440 total cpu time spent up to now is 128.1 secs Computing kpt #: 441 total cpu time spent up to now is 128.2 secs Computing kpt #: 442 total cpu time spent up to now is 128.4 secs ethr = 7.14E-11, avg # of iterations = 15.4 total cpu time spent up to now is 128.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): -1.9086 -1.9086 4.4328 4.4328 4.4328 4.4328 4.6140 4.6140 7.2037 7.2037 7.2037 7.2037 15.0940 15.0940 15.0940 15.0940 15.2069 15.2069 15.2750 15.2750 23.7543 23.7543 k = 0.0075-0.0043 0.0061 ( 749 PWs) bands (ev): -1.9076 -1.9076 4.4319 4.4319 4.4342 4.4342 4.6143 4.6143 7.2013 7.2013 7.2056 7.2056 15.0852 15.0852 15.0924 15.0924 15.1991 15.1991 15.2900 15.2900 23.7530 23.7530 k = 0.0149-0.0086 0.0122 ( 749 PWs) bands (ev): -1.9047 -1.9047 4.4310 4.4310 4.4365 4.4365 4.6150 4.6150 7.1983 7.1983 7.2075 7.2075 15.0631 15.0631 15.0858 15.0858 15.1851 15.1851 15.3233 15.3233 23.7491 23.7491 k = 0.0224-0.0129 0.0183 ( 753 PWs) bands (ev): -1.8998 -1.8998 4.4298 4.4298 4.4399 4.4399 4.6163 4.6163 7.1939 7.1939 7.2095 7.2095 15.0324 15.0324 15.0749 15.0749 15.1698 15.1698 15.3643 15.3643 23.7424 23.7424 k = 0.0299-0.0172 0.0244 ( 761 PWs) bands (ev): -1.8929 -1.8929 4.4280 4.4280 4.4445 4.4445 4.6182 4.6182 7.1887 7.1887 7.2118 7.2118 14.9972 14.9972 15.0593 15.0593 15.1525 15.1525 15.4096 15.4096 23.7325 23.7325 k = 0.0373-0.0215 0.0305 ( 769 PWs) bands (ev): -1.8841 -1.8841 4.4255 4.4255 4.4503 4.4503 4.6210 4.6210 7.1824 7.1824 7.2145 7.2145 14.9599 14.9599 15.0393 15.0393 15.1323 15.1323 15.4577 15.4577 23.7189 23.7189 k = 0.0448-0.0259 0.0366 ( 769 PWs) bands (ev): -1.8734 -1.8734 4.4224 4.4224 4.4577 4.4577 4.6249 4.6249 7.1749 7.1749 7.2178 7.2178 14.9217 14.9217 15.0154 15.0154 15.1090 15.1090 15.5083 15.5083 23.7009 23.7009 k = 0.0522-0.0302 0.0427 ( 769 PWs) bands (ev): -1.8608 -1.8608 4.4182 4.4182 4.4663 4.4663 4.6300 4.6300 7.1663 7.1663 7.2216 7.2216 14.8829 14.8829 14.9873 14.9873 15.0822 15.0822 15.5609 15.5609 23.6777 23.6777 k = 0.0597-0.0345 0.0487 ( 777 PWs) bands (ev): -1.8463 -1.8463 4.4129 4.4129 4.4761 4.4761 4.6362 4.6362 7.1561 7.1561 7.2259 7.2259 14.8432 14.8432 14.9550 14.9550 15.0515 15.0515 15.6153 15.6153 23.6485 23.6485 k = 0.0672-0.0388 0.0548 ( 785 PWs) bands (ev): -1.8299 -1.8299 4.4063 4.4063 4.4873 4.4873 4.6441 4.6441 7.1450 7.1450 7.2306 7.2306 14.8029 14.8029 14.9183 14.9183 15.0170 15.0170 15.6715 15.6715 23.6125 23.6125 k = 0.0746-0.0431 0.0609 ( 781 PWs) bands (ev): -1.8117 -1.8117 4.3987 4.3987 4.5000 4.5000 4.6536 4.6536 7.1332 7.1332 7.2360 7.2360 14.7623 14.7623 14.8780 14.8780 14.9791 14.9791 15.7296 15.7296 23.5694 23.5694 k = 0.0821-0.0474 0.0670 ( 781 PWs) bands (ev): -1.7917 -1.7917 4.3900 4.3900 4.5140 4.5140 4.6647 4.6647 7.1200 7.1200 7.2419 7.2419 14.7207 14.7207 14.8339 14.8339 14.9375 14.9375 15.7891 15.7891 23.5195 23.5195 k = 0.0896-0.0517 0.0731 ( 781 PWs) bands (ev): -1.7699 -1.7699 4.3801 4.3801 4.5292 4.5292 4.6775 4.6775 7.1059 7.1059 7.2482 7.2482 14.6780 14.6780 14.7861 14.7861 14.8923 14.8923 15.8503 15.8503 23.4634 23.4634 k = 0.0970-0.0560 0.0792 ( 781 PWs) bands (ev): -1.7465 -1.7465 4.3691 4.3691 4.5458 4.5458 4.6918 4.6918 7.0908 7.0908 7.2551 7.2551 14.6338 14.6338 14.7347 14.7347 14.8438 14.8438 15.9129 15.9129 23.4020 23.4020 k = 0.1045-0.0603 0.0853 ( 781 PWs) bands (ev): -1.7214 -1.7214 4.3571 4.3571 4.5636 4.5636 4.7078 4.7078 7.0748 7.0748 7.2624 7.2624 14.5877 14.5877 14.6802 14.6802 14.7919 14.7919 15.9769 15.9769 23.3366 23.3366 k = 0.1119-0.0646 0.0914 ( 789 PWs) bands (ev): -1.6946 -1.6946 4.3442 4.3442 4.5826 4.5826 4.7252 4.7252 7.0580 7.0580 7.2699 7.2699 14.5390 14.5390 14.6227 14.6227 14.7368 14.7368 16.0422 16.0422 23.2681 23.2681 k = 0.1194-0.0689 0.0975 ( 789 PWs) bands (ev): -1.6663 -1.6663 4.3305 4.3305 4.6030 4.6030 4.7443 4.7443 7.0406 7.0406 7.2782 7.2782 14.4871 14.4871 14.5631 14.5631 14.6790 14.6790 16.1088 16.1088 23.1977 23.1977 k = 0.1269-0.0732 0.1036 ( 789 PWs) bands (ev): -1.6365 -1.6365 4.3162 4.3162 4.6248 4.6248 4.7650 4.7650 7.0225 7.0225 7.2869 7.2869 14.4311 14.4311 14.5018 14.5018 14.6186 14.6186 16.1765 16.1765 23.1262 23.1262 k = 0.1343-0.0776 0.1097 ( 789 PWs) bands (ev): -1.6053 -1.6053 4.3013 4.3013 4.6478 4.6478 4.7872 4.7872 7.0039 7.0039 7.2961 7.2961 14.3701 14.3701 14.4394 14.4394 14.5561 14.5561 16.2452 16.2452 23.0544 23.0544 k = 0.1418-0.0819 0.1158 ( 785 PWs) bands (ev): -1.5727 -1.5727 4.2860 4.2860 4.6722 4.6722 4.8109 4.8109 6.9848 6.9848 7.3059 7.3059 14.3038 14.3038 14.3758 14.3758 14.4918 14.4918 16.3149 16.3149 22.9830 22.9830 k = 0.1493-0.0862 0.1219 ( 785 PWs) bands (ev): -1.5387 -1.5387 4.2704 4.2704 4.6978 4.6978 4.8360 4.8360 6.9655 6.9655 7.3158 7.3158 14.2323 14.2323 14.3104 14.3104 14.4261 14.4261 16.3854 16.3854 22.9126 22.9126 k = 0.1567-0.0905 0.1280 ( 785 PWs) bands (ev): -1.5036 -1.5036 4.2544 4.2544 4.7246 4.7246 4.8624 4.8624 6.9458 6.9458 7.3262 7.3262 14.1564 14.1564 14.2423 14.2423 14.3595 14.3595 16.4566 16.4566 22.8436 22.8436 k = 0.1642-0.0948 0.1341 ( 785 PWs) bands (ev): -1.4673 -1.4673 4.2384 4.2384 4.7527 4.7527 4.8903 4.8903 6.9261 6.9261 7.3369 7.3369 14.0765 14.0765 14.1707 14.1707 14.2921 14.2921 16.5284 16.5284 22.7764 22.7764 k = 0.1716-0.0991 0.1401 ( 785 PWs) bands (ev): -1.4299 -1.4299 4.2223 4.2223 4.7820 4.7820 4.9195 4.9195 6.9064 6.9064 7.3479 7.3479 13.9934 13.9934 14.0955 14.0955 14.2238 14.2238 16.6006 16.6006 22.7115 22.7115 k = 0.1791-0.1034 0.1462 ( 785 PWs) bands (ev): -1.3915 -1.3915 4.2062 4.2062 4.8125 4.8125 4.9500 4.9500 6.8868 6.8868 7.3592 7.3592 13.9073 13.9073 14.0165 14.0165 14.1544 14.1544 16.6732 16.6732 22.6491 22.6491 k = 0.1866-0.1077 0.1523 ( 785 PWs) bands (ev): -1.3522 -1.3522 4.1903 4.1903 4.8442 4.8442 4.9817 4.9817 6.8675 6.8675 7.3709 7.3709 13.8186 13.8186 13.9341 13.9341 14.0833 14.0833 16.7459 16.7459 22.5896 22.5896 k = 0.1940-0.1120 0.1584 ( 785 PWs) bands (ev): -1.3121 -1.3121 4.1746 4.1746 4.8771 4.8771 5.0148 5.0148 6.8486 6.8486 7.3828 7.3828 13.7275 13.7275 13.8485 13.8485 14.0103 14.0103 16.8186 16.8186 22.5329 22.5329 k = 0.2015-0.1163 0.1645 ( 785 PWs) bands (ev): -1.2713 -1.2713 4.1592 4.1592 4.9112 4.9112 5.0491 5.0491 6.8302 6.8302 7.3949 7.3949 13.6344 13.6344 13.7602 13.7602 13.9350 13.9350 16.8913 16.8913 22.4795 22.4795 k = 0.2090-0.1206 0.1706 ( 785 PWs) bands (ev): -1.2299 -1.2299 4.1442 4.1442 4.9464 4.9464 5.0845 5.0845 6.8125 6.8125 7.4073 7.4073 13.5393 13.5393 13.6694 13.6694 13.8569 13.8569 16.9637 16.9637 22.4293 22.4293 k = 0.2164-0.1249 0.1767 ( 785 PWs) bands (ev): -1.1880 -1.1880 4.1296 4.1296 4.9827 4.9827 5.1212 5.1212 6.7956 6.7956 7.4199 7.4199 13.4426 13.4426 13.5764 13.5764 13.7759 13.7759 17.0358 17.0358 22.3825 22.3825 k = 0.2239-0.1293 0.1828 ( 785 PWs) bands (ev): -1.1457 -1.1457 4.1156 4.1156 5.0201 5.0201 5.1589 5.1589 6.7796 6.7796 7.4326 7.4326 13.3443 13.3443 13.4816 13.4816 13.6919 13.6919 17.1075 17.1075 22.3392 22.3392 k = 0.2313-0.1336 0.1889 ( 785 PWs) bands (ev): -1.1032 -1.1032 4.1021 4.1021 5.0585 5.0585 5.1978 5.1978 6.7648 6.7648 7.4455 7.4455 13.2448 13.2448 13.3851 13.3851 13.6047 13.6047 17.1785 17.1785 22.2992 22.2992 k = 0.2388-0.1379 0.1950 ( 793 PWs) bands (ev): -1.0604 -1.0604 4.0892 4.0892 5.0980 5.0980 5.2376 5.2376 6.7511 6.7511 7.4578 7.4578 13.1440 13.1440 13.2870 13.2870 13.5142 13.5142 17.2488 17.2488 22.2625 22.2625 k = 0.2463-0.1422 0.2011 ( 801 PWs) bands (ev): -1.0176 -1.0176 4.0767 4.0767 5.1384 5.1384 5.2785 5.2785 6.7388 6.7388 7.4707 7.4707 13.0422 13.0422 13.1878 13.1878 13.4203 13.4203 17.3183 17.3183 22.2291 22.2291 k = 0.2537-0.1465 0.2072 ( 801 PWs) bands (ev): -0.9749 -0.9749 4.0651 4.0651 5.1801 5.1801 5.3206 5.3206 6.7280 6.7280 7.4840 7.4840 12.9398 12.9398 13.0876 13.0876 13.3231 13.3231 17.3869 17.3869 22.1988 22.1988 k = 0.2612-0.1508 0.2133 ( 801 PWs) bands (ev): -0.9322 -0.9322 4.0543 4.0543 5.2225 5.2225 5.3633 5.3633 6.7192 6.7192 7.4972 7.4972 12.8367 12.8367 12.9866 12.9866 13.2230 13.2230 17.4545 17.4545 22.1715 22.1715 k = 0.2687-0.1551 0.2194 ( 801 PWs) bands (ev): -0.8899 -0.8899 4.0443 4.0443 5.2657 5.2657 5.4070 5.4070 6.7124 6.7124 7.5104 7.5104 12.7332 12.7332 12.8849 12.8849 13.1199 13.1199 17.5209 17.5209 22.1470 22.1470 k = 0.2761-0.1594 0.2255 ( 801 PWs) bands (ev): -0.8479 -0.8479 4.0350 4.0350 5.3098 5.3098 5.4514 5.4514 6.7076 6.7076 7.5237 7.5237 12.6295 12.6295 12.7828 12.7828 13.0139 13.0139 17.5861 17.5861 22.1249 22.1249 k = 0.2836-0.1637 0.2315 ( 801 PWs) bands (ev): -0.8065 -0.8065 4.0264 4.0264 5.3546 5.3546 5.4965 5.4965 6.7050 6.7050 7.5369 7.5369 12.5256 12.5256 12.6804 12.6804 12.9053 12.9053 17.6501 17.6501 22.1051 22.1051 k = 0.2910-0.1680 0.2376 ( 801 PWs) bands (ev): -0.7657 -0.7657 4.0186 4.0186 5.4002 5.4002 5.5423 5.5423 6.7048 6.7048 7.5500 7.5500 12.4217 12.4217 12.5779 12.5779 12.7942 12.7942 17.7127 17.7127 22.0873 22.0873 k = 0.2985-0.1723 0.2437 ( 801 PWs) bands (ev): -0.7255 -0.7255 4.0116 4.0116 5.4464 5.4464 5.5887 5.5887 6.7071 6.7071 7.5631 7.5631 12.3179 12.3179 12.4754 12.4754 12.6810 12.6810 17.7739 17.7739 22.0711 22.0711 k = 0.3060-0.1767 0.2498 ( 801 PWs) bands (ev): -0.6862 -0.6862 4.0052 4.0052 5.4932 5.4932 5.6356 5.6356 6.7120 6.7120 7.5760 7.5760 12.2144 12.2144 12.3730 12.3730 12.5661 12.5661 17.8336 17.8336 22.0562 22.0562 k = 0.3134-0.1810 0.2559 ( 797 PWs) bands (ev): -0.6478 -0.6478 3.9995 3.9995 5.5406 5.5406 5.6829 5.6829 6.7199 6.7199 7.5889 7.5889 12.1113 12.1113 12.2710 12.2710 12.4499 12.4499 17.8918 17.8918 22.0425 22.0425 k = 0.3209-0.1853 0.2620 ( 797 PWs) bands (ev): -0.6104 -0.6104 3.9945 3.9945 5.5883 5.5883 5.7304 5.7304 6.7304 6.7304 7.6015 7.6015 12.0085 12.0085 12.1694 12.1694 12.3328 12.3328 17.9484 17.9484 22.0295 22.0295 k = 0.3284-0.1896 0.2681 ( 797 PWs) bands (ev): -0.5741 -0.5741 3.9900 3.9900 5.6364 5.6364 5.7782 5.7782 6.7437 6.7437 7.6140 7.6140 11.9062 11.9062 12.0682 12.0682 12.2155 12.2155 18.0034 18.0034 22.0169 22.0169 k = 0.3358-0.1939 0.2742 ( 797 PWs) bands (ev): -0.5390 -0.5390 3.9861 3.9861 5.6848 5.6848 5.8259 5.8259 6.7601 6.7601 7.6263 7.6263 11.8041 11.8041 11.9675 11.9675 12.0989 12.0989 18.0567 18.0567 22.0047 22.0047 k = 0.3433-0.1982 0.2803 ( 785 PWs) bands (ev): -0.5051 -0.5051 3.9828 3.9828 5.7337 5.7337 5.8741 5.8741 6.7795 6.7795 7.6386 7.6386 11.7023 11.7023 11.8673 11.8673 11.9840 11.9840 18.1083 18.1083 21.9926 21.9926 k = 0.3507-0.2025 0.2864 ( 785 PWs) bands (ev): -0.4726 -0.4726 3.9799 3.9799 5.7822 5.7822 5.9215 5.9215 6.8019 6.8019 7.6505 7.6505 11.6001 11.6001 11.7673 11.7673 11.8718 11.8718 18.1581 18.1581 21.9805 21.9805 k = 0.3582-0.2068 0.2925 ( 785 PWs) bands (ev): -0.4414 -0.4414 3.9774 3.9774 5.8306 5.8306 5.9687 5.9687 6.8273 6.8273 7.6621 7.6621 11.4973 11.4973 11.6676 11.6676 11.7635 11.7635 18.2060 18.2060 21.9682 21.9682 k = 0.3657-0.2111 0.2986 ( 785 PWs) bands (ev): -0.4117 -0.4117 3.9752 3.9752 5.8788 5.8788 6.0152 6.0152 6.8556 6.8556 7.6734 7.6734 11.3932 11.3932 11.5689 11.5689 11.6603 11.6603 18.2520 18.2520 21.9558 21.9558 k = 0.3731-0.2154 0.3047 ( 785 PWs) bands (ev): -0.3835 -0.3835 3.9734 3.9734 5.9266 5.9266 6.0611 6.0611 6.8867 6.8867 7.6845 7.6845 11.2874 11.2874 11.4721 11.4721 11.5624 11.5624 18.2960 18.2960 21.9432 21.9432 k = 0.3806-0.2197 0.3108 ( 785 PWs) bands (ev): -0.3568 -0.3568 3.9718 3.9718 5.9738 5.9738 6.1061 6.1061 6.9204 6.9204 7.6953 7.6953 11.1797 11.1797 11.3784 11.3784 11.4696 11.4696 18.3381 18.3381 21.9306 21.9306 k = 0.3881-0.2240 0.3168 ( 785 PWs) bands (ev): -0.3316 -0.3316 3.9705 3.9705 6.0202 6.0202 6.1499 6.1499 6.9565 6.9565 7.7059 7.7059 11.0704 11.0704 11.2890 11.2890 11.3817 11.3817 18.3780 18.3780 21.9179 21.9179 k = 0.3955-0.2284 0.3229 ( 785 PWs) bands (ev): -0.3080 -0.3080 3.9693 3.9693 6.0657 6.0657 6.1924 6.1924 6.9949 6.9949 7.7162 7.7162 10.9602 10.9602 11.2044 11.2044 11.2982 11.2982 18.4158 18.4158 21.9052 21.9052 k = 0.4030-0.2327 0.3290 ( 785 PWs) bands (ev): -0.2861 -0.2861 3.9683 3.9683 6.1101 6.1101 6.2336 6.2336 7.0349 7.0349 7.7263 7.7263 10.8502 10.8502 11.1249 11.1249 11.2190 11.2190 18.4514 18.4514 21.8927 21.8927 k = 0.4104-0.2370 0.3351 ( 785 PWs) bands (ev): -0.2658 -0.2658 3.9674 3.9674 6.1528 6.1528 6.2728 6.2728 7.0764 7.0764 7.7362 7.7362 10.7414 10.7414 11.0506 11.0506 11.1443 11.1443 18.4847 18.4847 21.8805 21.8805 k = 0.4179-0.2413 0.3412 ( 785 PWs) bands (ev): -0.2471 -0.2471 3.9667 3.9667 6.1939 6.1939 6.3100 6.3100 7.1189 7.1189 7.7458 7.7458 10.6349 10.6349 10.9817 10.9817 11.0741 11.0741 18.5157 18.5157 21.8686 21.8686 k = 0.4254-0.2456 0.3473 ( 781 PWs) bands (ev): -0.2300 -0.2300 3.9663 3.9663 6.2329 6.2329 6.3449 6.3449 7.1617 7.1617 7.7552 7.7552 10.5319 10.5319 10.9181 10.9181 11.0086 11.0086 18.5443 18.5443 21.8574 21.8574 k = 0.4328-0.2499 0.3534 ( 781 PWs) bands (ev): -0.2146 -0.2146 3.9658 3.9658 6.2696 6.2696 6.3774 6.3774 7.2041 7.2041 7.7645 7.7645 10.4332 10.4332 10.8600 10.8600 10.9479 10.9479 18.5704 18.5704 21.8468 21.8468 k = 0.4403-0.2542 0.3595 ( 781 PWs) bands (ev): -0.2008 -0.2008 3.9652 3.9652 6.3036 6.3036 6.4071 6.4071 7.2453 7.2453 7.7736 7.7736 10.3402 10.3402 10.8074 10.8074 10.8925 10.8925 18.5939 18.5939 21.8369 21.8369 k = 0.4478-0.2585 0.3656 ( 781 PWs) bands (ev): -0.1886 -0.1886 3.9648 3.9648 6.3347 6.3347 6.4338 6.4338 7.2846 7.2846 7.7825 7.7825 10.2538 10.2538 10.7606 10.7606 10.8426 10.8426 18.6149 18.6149 21.8280 21.8280 k = 0.4552-0.2628 0.3717 ( 785 PWs) bands (ev): -0.1781 -0.1781 3.9643 3.9643 6.3625 6.3625 6.4573 6.4573 7.3209 7.3209 7.7911 7.7911 10.1754 10.1754 10.7196 10.7196 10.7983 10.7983 18.6332 18.6332 21.8200 21.8200 k = 0.4627-0.2671 0.3778 ( 785 PWs) bands (ev): -0.1692 -0.1692 3.9640 3.9640 6.3867 6.3867 6.4775 6.4775 7.3535 7.3535 7.7993 7.7993 10.1060 10.1060 10.6848 10.6848 10.7603 10.7603 18.6487 18.6487 21.8131 21.8131 k = 0.4701-0.2714 0.3839 ( 786 PWs) bands (ev): -0.1620 -0.1620 3.9637 3.9637 6.4070 6.4070 6.4942 6.4942 7.3814 7.3814 7.8068 7.8068 10.0469 10.0469 10.6562 10.6562 10.7287 10.7287 18.6615 18.6615 21.8073 21.8073 k = 0.4776-0.2757 0.3900 ( 786 PWs) bands (ev): -0.1563 -0.1563 3.9635 3.9635 6.4231 6.4231 6.5074 6.5074 7.4039 7.4039 7.8134 7.8134 9.9995 9.9995 10.6338 10.6338 10.7037 10.7037 18.6715 18.6715 21.8028 21.8028 k = 0.4851-0.2801 0.3961 ( 786 PWs) bands (ev): -0.1523 -0.1523 3.9633 3.9633 6.4348 6.4348 6.5168 6.5168 7.4204 7.4204 7.8184 7.8184 9.9647 9.9647 10.6178 10.6178 10.6857 10.6857 18.6787 18.6787 21.7995 21.7995 k = 0.4925-0.2844 0.4022 ( 790 PWs) bands (ev): -0.1499 -0.1499 3.9631 3.9631 6.4418 6.4418 6.5223 6.5223 7.4304 7.4304 7.8217 7.8217 9.9433 9.9433 10.6082 10.6082 10.6747 10.6747 18.6830 18.6830 21.7975 21.7975 k = 0.5000-0.2887 0.4082 ( 790 PWs) bands (ev): -0.1491 -0.1491 3.9631 3.9631 6.4442 6.4442 6.5242 6.5242 7.4338 7.4338 7.8228 7.8228 9.9362 9.9362 10.6050 10.6050 10.6711 10.6711 18.6845 18.6845 21.7969 21.7969 k = 0.5000-0.2887 0.4082 ( 790 PWs) bands (ev): -0.1491 -0.1491 3.9631 3.9631 6.4442 6.4442 6.5242 6.5242 7.4338 7.4338 7.8228 7.8228 9.9362 9.9362 10.6050 10.6050 10.6711 10.6711 18.6845 18.6845 21.7969 21.7969 k = 0.5000-0.2802 0.4143 ( 790 PWs) bands (ev): -0.1501 -0.1481 3.9626 3.9656 6.4413 6.4448 6.5084 6.5383 7.4208 7.4516 7.8192 7.8255 9.9159 9.9435 10.6049 10.6071 10.6588 10.6912 18.6852 18.6880 21.7964 21.8002 k = 0.5000-0.2717 0.4203 ( 788 PWs) bands (ev): -0.1511 -0.1471 3.9642 3.9702 6.4365 6.4417 6.4927 6.5498 7.4130 7.4740 7.8149 7.8273 9.8848 9.9367 10.6025 10.6160 10.6506 10.7212 18.6904 18.6959 21.7988 21.8064 k = 0.5000-0.2632 0.4263 ( 788 PWs) bands (ev): -0.1522 -0.1461 3.9678 3.9769 6.4301 6.4322 6.4801 6.5583 7.4101 7.5003 7.8097 7.8280 9.8456 9.9164 10.5962 10.6300 10.6475 10.7600 18.6998 18.7080 21.8041 21.8154 k = 0.5000-0.2547 0.4323 ( 784 PWs) bands (ev): -0.1532 -0.1452 3.9735 3.9857 6.4153 6.4222 6.4726 6.5638 7.4120 7.5301 7.8041 7.8278 9.8008 9.8848 10.5863 10.6285 10.6683 10.8053 18.7136 18.7244 21.8122 21.8271 k = 0.5000-0.2462 0.4383 ( 784 PWs) bands (ev): -0.1543 -0.1443 3.9811 3.9964 6.3927 6.4126 6.4680 6.5663 7.4181 7.5625 7.7985 7.8270 9.7520 9.8444 10.5731 10.6184 10.7033 10.8548 18.7316 18.7449 21.8230 21.8416 k = 0.5000-0.2377 0.4443 ( 780 PWs) bands (ev): -0.1554 -0.1434 3.9907 4.0092 6.3673 6.4015 6.4646 6.5661 7.4276 7.5968 7.7936 7.8262 9.7008 9.7977 10.5568 10.6056 10.7444 10.9069 18.7538 18.7696 21.8366 21.8587 k = 0.5000-0.2292 0.4503 ( 780 PWs) bands (ev): -0.1565 -0.1426 4.0021 4.0238 6.3401 6.3888 6.4613 6.5636 7.4389 7.6315 7.7899 7.8260 9.6485 9.7469 10.5377 10.5902 10.7892 10.9604 18.7801 18.7982 21.8529 21.8783 k = 0.5000-0.2208 0.4563 ( 776 PWs) bands (ev): -0.1575 -0.1417 4.0154 4.0405 6.3121 6.3747 6.4578 6.5591 7.4507 7.6644 7.7889 7.8287 9.5958 9.6936 10.5160 10.5725 10.8365 11.0146 18.8104 18.8308 21.8717 21.9004 k = 0.5000-0.2123 0.4623 ( 774 PWs) bands (ev): -0.1586 -0.1410 4.0305 4.0590 6.2835 6.3592 6.4537 6.5530 7.4609 7.6915 7.7917 7.8377 9.5435 9.6390 10.4918 10.5524 10.8848 11.0685 18.8446 18.8671 21.8930 21.9248 k = 0.5000-0.2038 0.4683 ( 774 PWs) bands (ev): -0.1597 -0.1402 4.0473 4.0793 6.2549 6.3425 6.4490 6.5456 7.4677 7.7082 7.7998 7.8571 9.4921 9.5841 10.4652 10.5299 10.9335 11.1218 18.8826 18.9070 21.9166 21.9513 k = 0.5000-0.1953 0.4743 ( 766 PWs) bands (ev): -0.1607 -0.1395 4.0660 4.1016 6.2265 6.3250 6.4439 6.5371 7.4696 7.7135 7.8145 7.8884 9.4420 9.5297 10.4365 10.5052 10.9821 11.1743 18.9243 18.9504 21.9425 21.9800 k = 0.5000-0.1868 0.4803 ( 766 PWs) bands (ev): -0.1618 -0.1388 4.0860 4.1254 6.1982 6.3067 6.4379 6.5274 7.4656 7.7098 7.8359 7.9283 9.3936 9.4762 10.4055 10.4783 11.0299 11.2254 18.9693 18.9971 21.9704 22.0106 k = 0.5000-0.1783 0.4863 ( 766 PWs) bands (ev): -0.1629 -0.1382 4.1075 4.1508 6.1704 6.2877 6.4312 6.5167 7.4561 7.7003 7.8639 7.9737 9.3472 9.4243 10.3725 10.4492 11.0766 11.2750 19.0176 19.0467 22.0003 22.0428 k = 0.5000-0.1698 0.4923 ( 766 PWs) bands (ev): -0.1639 -0.1376 4.1304 4.1777 6.1432 6.2685 6.4238 6.5050 7.4416 7.6870 7.8975 8.0226 9.3030 9.3744 10.3377 10.4181 11.1220 11.3229 19.0689 19.0993 22.0319 22.0767 k = 0.5000-0.1613 0.4983 ( 770 PWs) bands (ev): -0.1650 -0.1371 4.1545 4.2060 6.1166 6.2491 6.4155 6.4922 7.4229 7.6708 7.9358 8.0736 9.2610 9.3266 10.3011 10.3850 11.1659 11.3689 19.1231 19.1544 22.0651 22.1120 k = 0.5000-0.1528 0.5043 ( 772 PWs) bands (ev): -0.1660 -0.1366 4.1797 4.2356 6.0907 6.2297 6.4066 6.4783 7.4013 7.6528 7.9778 8.1262 9.2216 9.2813 10.2629 10.3502 11.2080 11.4129 19.1797 19.2118 22.0997 22.1485 k = 0.5000-0.1443 0.5103 ( 772 PWs) bands (ev): -0.1670 -0.1361 4.2059 4.2663 6.0658 6.2108 6.3970 6.4633 7.3775 7.6333 8.0228 8.1800 9.1848 9.2387 10.2234 10.3137 11.2484 11.4548 19.2386 19.2712 22.1355 22.1861 k = 0.5000-0.1358 0.5163 ( 772 PWs) bands (ev): -0.1679 -0.1356 4.2329 4.2981 6.0418 6.1923 6.3867 6.4470 7.3524 7.6127 8.0699 8.2345 9.1505 9.1990 10.1826 10.2757 11.2867 11.4945 19.2993 19.3322 22.1724 22.2245 k = 0.5000-0.1274 0.5223 ( 776 PWs) bands (ev): -0.1688 -0.1352 4.2604 4.3305 6.0186 6.1742 6.3756 6.4294 7.3264 7.5911 8.1187 8.2894 9.1187 9.1621 10.1405 10.2362 11.3230 11.5321 19.3616 19.3945 22.2101 22.2636 k = 0.5000-0.1189 0.5283 ( 776 PWs) bands (ev): -0.1697 -0.1349 4.2884 4.3636 5.9966 6.1571 6.3640 6.4106 7.3003 7.5693 8.1687 8.3447 9.0894 9.1281 10.0978 10.1957 11.3571 11.5673 19.4249 19.4576 22.2483 22.3031 k = 0.5000-0.1104 0.5343 ( 772 PWs) bands (ev): -0.1705 -0.1345 4.3166 4.3970 5.9758 6.1408 6.3519 6.3905 7.2746 7.5473 8.2196 8.4001 9.0626 9.0971 10.0545 10.1542 11.3891 11.6002 19.4889 19.5212 22.2869 22.3429 k = 0.5000-0.1019 0.5403 ( 768 PWs) bands (ev): -0.1713 -0.1341 4.3446 4.4305 5.9563 6.1256 6.3395 6.3695 7.2499 7.5255 8.2709 8.4550 9.0380 9.0690 10.0109 10.1120 11.4188 11.6307 19.5528 19.5845 22.3256 22.3827 k = 0.5000-0.0934 0.5463 ( 768 PWs) bands (ev): -0.1720 -0.1338 4.3723 4.4637 5.9377 6.1113 6.3267 6.3473 7.2262 7.5042 8.3220 8.5093 9.0154 9.0437 9.9671 10.0693 11.4462 11.6588 19.6162 19.6470 22.3641 22.4221 k = 0.5000-0.0849 0.5523 ( 768 PWs) bands (ev): -0.1727 -0.1336 4.3993 4.4963 5.9203 6.0980 6.3138 6.3245 7.2040 7.4838 8.3728 8.5627 8.9948 9.0210 9.9237 10.0265 11.4713 11.6845 19.6782 19.7081 22.4020 22.4610 k = 0.5000-0.0764 0.5583 ( 768 PWs) bands (ev): -0.1733 -0.1333 4.4253 4.5280 5.9042 6.0860 6.3010 6.3013 7.1836 7.4644 8.4227 8.6147 8.9760 9.0011 9.8810 9.9839 11.4940 11.7078 19.7384 19.7670 22.4391 22.4990 k = 0.5000-0.0679 0.5643 ( 768 PWs) bands (ev): -0.1739 -0.1331 4.4499 4.5582 5.8894 6.0751 6.2782 6.2885 7.1651 7.4464 8.4715 8.6648 8.9589 8.9837 9.8395 9.9419 11.5144 11.7286 19.7957 19.8230 22.4748 22.5357 k = 0.5000-0.0594 0.5703 ( 772 PWs) bands (ev): -0.1744 -0.1330 4.4729 4.5866 5.8760 6.0655 6.2556 6.2766 7.1487 7.4299 8.5185 8.7125 8.9431 8.9689 9.7998 9.9012 11.5323 11.7469 19.8493 19.8752 22.5089 22.5707 k = 0.5000-0.0509 0.5764 ( 768 PWs) bands (ev): -0.1749 -0.1328 4.4939 4.6128 5.8642 6.0573 6.2343 6.2656 7.1345 7.4154 8.5634 8.7570 8.9285 8.9567 9.7626 9.8626 11.5480 11.7628 19.8986 19.9230 22.5408 22.6036 k = 0.5000-0.0425 0.5824 ( 764 PWs) bands (ev): -0.1752 -0.1326 4.5124 4.6360 5.8541 6.0505 6.2147 6.2558 7.1225 7.4029 8.6051 8.7971 8.9149 8.9471 9.7289 9.8269 11.5612 11.7763 19.9423 19.9653 22.5698 22.6336 k = 0.5000-0.0340 0.5884 ( 772 PWs) bands (ev): -0.1756 -0.1326 4.5280 4.6559 5.8452 6.0447 6.1973 6.2471 7.1127 7.3923 8.6429 8.8313 8.9018 8.9403 9.6989 9.7948 11.5720 11.7873 19.9795 20.0011 22.5950 22.6600 k = 0.5000-0.0255 0.5944 ( 772 PWs) bands (ev): -0.1758 -0.1325 4.5406 4.6719 5.8384 6.0405 6.1831 6.2402 7.1051 7.3841 8.6758 8.8581 8.8899 8.9371 9.6743 9.7679 11.5804 11.7958 20.0095 20.0301 22.6159 22.6819 k = 0.5000-0.0170 0.6004 ( 772 PWs) bands (ev): -0.1760 -0.1325 4.5498 4.6837 5.8335 6.0375 6.1724 6.2352 7.0997 7.3781 8.7021 8.8757 8.8795 8.9376 9.6559 9.7474 11.5864 11.8020 20.0315 20.0512 22.6316 22.6984 k = 0.5000-0.0085 0.6064 ( 772 PWs) bands (ev): -0.1761 -0.1324 4.5554 4.6910 5.8305 6.0357 6.1658 6.2321 7.0964 7.3746 8.7198 8.8718 8.8845 8.9404 9.6444 9.7346 11.5900 11.8056 20.0450 20.0642 22.6413 22.7087 k = 0.5000-0.0000 0.6124 ( 772 PWs) bands (ev): -0.1761 -0.1324 4.5573 4.6934 5.8295 6.0352 6.1636 6.2310 7.0954 7.3734 8.7261 8.8689 8.8870 8.9418 9.6405 9.7302 11.5912 11.8069 20.0495 20.0685 22.6446 22.7123 k = 0.5000-0.0000 0.6124 ( 772 PWs) bands (ev): -0.1761 -0.1324 4.5573 4.6934 5.8295 6.0352 6.1636 6.2310 7.0954 7.3734 8.7261 8.8689 8.8870 8.9418 9.6405 9.7302 11.5912 11.8069 20.0495 20.0685 22.6446 22.7123 k = 0.4948 0.0090 0.6124 ( 772 PWs) bands (ev): -0.1763 -0.1326 4.5566 4.6924 5.8266 6.0316 6.1655 6.2388 7.0947 7.3723 8.7073 8.8215 8.9290 8.9616 9.6425 9.7349 11.5919 11.8075 20.0472 20.0664 22.6389 22.7067 k = 0.4896 0.0180 0.6124 ( 772 PWs) bands (ev): -0.1768 -0.1332 4.5544 4.6893 5.8190 6.0223 6.1724 6.2589 7.0928 7.3692 8.6648 8.7624 8.9748 9.0028 9.6484 9.7501 11.5936 11.8092 20.0401 20.0601 22.6219 22.6901 k = 0.4844 0.0271 0.6124 ( 772 PWs) bands (ev): -0.1776 -0.1341 4.5508 4.6842 5.8090 6.0093 6.1857 6.2860 7.0897 7.3640 8.6132 8.7019 9.0125 9.0507 9.6590 9.7763 11.5963 11.8117 20.0284 20.0495 22.5946 22.6631 k = 0.4792 0.0361 0.6124 ( 774 PWs) bands (ev): -0.1786 -0.1354 4.5457 4.6770 5.7984 5.9948 6.2045 6.3168 7.0855 7.3570 8.5582 8.6410 9.0420 9.0969 9.6759 9.8128 11.5997 11.8149 20.0119 20.0346 22.5588 22.6276 k = 0.4740 0.0451 0.6124 ( 774 PWs) bands (ev): -0.1799 -0.1369 4.5393 4.6679 5.7889 5.9809 6.2271 6.3496 7.0804 7.3482 8.5019 8.5799 9.0650 9.1369 9.7009 9.8582 11.6037 11.8185 19.9909 20.0156 22.5170 22.5858 k = 0.4688 0.0541 0.6124 ( 771 PWs) bands (ev): -0.1813 -0.1385 4.5317 4.6571 5.7816 5.9685 6.2518 6.3834 7.0750 7.3382 8.4455 8.5190 9.0823 9.1683 9.7350 9.9108 11.6084 11.8224 19.9656 19.9924 22.4715 22.5402 k = 0.4635 0.0631 0.6124 ( 769 PWs) bands (ev): -0.1829 -0.1404 4.5230 4.6446 5.7770 5.9585 6.2772 6.4174 7.0694 7.3271 8.3892 8.4583 9.0948 9.1909 9.7779 9.9689 11.6132 11.8262 19.9363 19.9654 22.4245 22.4929 k = 0.4583 0.0722 0.6124 ( 769 PWs) bands (ev): -0.1846 -0.1424 4.5133 4.6308 5.7754 5.9511 6.3023 6.4510 7.0643 7.3155 8.3333 8.3979 9.1037 9.2054 9.8283 10.0309 11.6182 11.8297 19.9036 19.9348 22.3774 22.4454 k = 0.4531 0.0812 0.6124 ( 768 PWs) bands (ev): -0.1864 -0.1446 4.5028 4.6160 5.7770 5.9466 6.3260 6.4838 7.0602 7.3040 8.2781 8.3379 9.1096 9.2135 9.8845 10.0954 11.6234 11.8329 19.8679 19.9011 22.3317 22.3992 k = 0.4479 0.0902 0.6124 ( 768 PWs) bands (ev): -0.1883 -0.1468 4.4917 4.6003 5.7816 5.9448 6.3475 6.5150 7.0579 7.2933 8.2234 8.2784 9.1135 9.2168 9.9443 10.1609 11.6286 11.8354 19.8299 19.8647 22.2881 22.3552 k = 0.4427 0.0992 0.6124 ( 768 PWs) bands (ev): -0.1902 -0.1490 4.4802 4.5842 5.7891 5.9459 6.3659 6.5441 7.0581 7.2841 8.1694 8.2193 9.1157 9.2166 10.0061 10.2265 11.6339 11.8371 19.7902 19.8261 22.2473 22.3139 k = 0.4375 0.1083 0.6124 ( 772 PWs) bands (ev): -0.1921 -0.1513 4.4684 4.5679 5.7993 5.9495 6.3806 6.5703 7.0616 7.2774 8.1160 8.1609 9.1167 9.2139 10.0683 10.2912 11.6391 11.8379 19.7494 19.7861 22.2095 22.2757 k = 0.4323 0.1173 0.6124 ( 772 PWs) bands (ev): -0.1939 -0.1535 4.4568 4.5519 5.8118 5.9555 6.3910 6.5931 7.0691 7.2740 8.0632 8.1032 9.1171 9.2099 10.1297 10.3540 11.6444 11.8377 19.7086 19.7454 22.1752 22.2410 k = 0.4271 0.1263 0.6124 ( 772 PWs) bands (ev): -0.1957 -0.1556 4.4454 4.5363 5.8262 5.9635 6.3968 6.6118 7.0811 7.2748 8.0110 8.0463 9.1170 9.2050 10.1894 10.4143 11.6498 11.8363 19.6685 19.7048 22.1442 22.2097 k = 0.4219 0.1353 0.6124 ( 772 PWs) bands (ev): -0.1974 -0.1577 4.4345 4.5215 5.8423 5.9733 6.3980 6.6259 7.0979 7.2803 7.9593 7.9904 9.1166 9.1997 10.2463 10.4710 11.6553 11.8337 19.6297 19.6650 22.1166 22.1819 k = 0.4167 0.1443 0.6124 ( 772 PWs) bands (ev): -0.1989 -0.1596 4.4242 4.5076 5.8594 5.9846 6.3949 6.6354 7.1192 7.2911 7.9080 7.9357 9.1161 9.1944 10.2997 10.5237 11.6611 11.8299 19.5931 19.6267 22.0923 22.1574 k = 0.4115 0.1534 0.6124 ( 772 PWs) bands (ev): -0.2004 -0.1613 4.4147 4.4949 5.8771 5.9969 6.3879 6.6407 7.1449 7.3071 7.8572 7.8824 9.1155 9.1892 10.3488 10.5716 11.6671 11.8250 19.5592 19.5907 22.0713 22.1362 k = 0.4062 0.1624 0.6124 ( 776 PWs) bands (ev): -0.2017 -0.1629 4.4062 4.4835 5.8946 6.0098 6.3780 6.6422 7.1739 7.3280 7.8069 7.8307 9.1149 9.1844 10.3931 10.6141 11.6734 11.8189 19.5288 19.5576 22.0533 22.1181 k = 0.4010 0.1714 0.6124 ( 774 PWs) bands (ev): -0.2028 -0.1643 4.3987 4.4736 5.9115 6.0230 6.3662 6.6411 7.2056 7.3537 7.7575 7.7811 9.1144 9.1801 10.4319 10.6509 11.6802 11.8121 19.5025 19.5282 22.0384 22.1030 k = 0.3958 0.1804 0.6124 ( 776 PWs) bands (ev): -0.2038 -0.1654 4.3925 4.4653 5.9268 6.0356 6.3535 6.6382 7.2386 7.3835 7.7091 7.7341 9.1139 9.1764 10.4646 10.6814 11.6870 11.8046 19.4805 19.5029 22.0264 22.0909 k = 0.3906 0.1894 0.6124 ( 776 PWs) bands (ev): -0.2045 -0.1663 4.3876 4.4589 5.9397 6.0470 6.3413 6.6347 7.2711 7.4168 7.6624 7.6908 9.1136 9.1734 10.4906 10.7054 11.6937 11.7973 19.4634 19.4824 22.0171 22.0815 k = 0.3854 0.1985 0.6124 ( 776 PWs) bands (ev): -0.2050 -0.1670 4.3841 4.4542 5.9496 6.0564 6.3310 6.6314 7.3000 7.4530 7.6175 7.6537 9.1134 9.1713 10.5096 10.7227 11.6997 11.7908 19.4512 19.4671 22.0105 22.0748 k = 0.3802 0.2075 0.6124 ( 784 PWs) bands (ev): -0.2054 -0.1674 4.3818 4.4512 5.9556 6.0623 6.3238 6.6290 7.3210 7.4915 7.5740 7.6273 9.1131 9.1699 10.5211 10.7330 11.7039 11.7860 19.4440 19.4576 22.0066 22.0709 k = 0.3750 0.2165 0.6124 ( 786 PWs) bands (ev): -0.2055 -0.1676 4.3811 4.4502 5.9576 6.0645 6.3213 6.6282 7.3288 7.5304 7.5335 7.6175 9.1130 9.1694 10.5249 10.7364 11.7054 11.7842 19.4417 19.4544 22.0053 22.0695 k = 0.3750 0.2165 0.6124 ( 786 PWs) bands (ev): -0.2055 -0.1676 4.3811 4.4502 5.9576 6.0645 6.3213 6.6282 7.3288 7.5304 7.5335 7.6175 9.1130 9.1694 10.5249 10.7364 11.7054 11.7842 19.4417 19.4544 22.0053 22.0695 k = 0.3697 0.2135 0.6037 ( 778 PWs) bands (ev): -0.2116 -0.1729 4.4078 4.4782 5.9262 6.0331 6.3323 6.6450 7.3057 7.4624 7.5161 7.5396 9.1677 9.2372 10.5027 10.7117 11.7814 11.8615 19.4811 19.4969 21.9719 22.0356 k = 0.3644 0.2104 0.5951 ( 778 PWs) bands (ev): -0.2183 -0.1790 4.4342 4.5054 5.8944 6.0013 6.3410 6.6573 7.2766 7.4031 7.4638 7.4989 9.2280 9.3091 10.4802 10.6860 11.8583 11.9397 19.5202 19.5390 21.9305 21.9935 k = 0.3592 0.2074 0.5865 ( 778 PWs) bands (ev): -0.2256 -0.1857 4.4603 4.5319 5.8626 5.9691 6.3459 6.6618 7.2396 7.3594 7.3930 7.4821 9.2931 9.3846 10.4578 10.6598 11.9362 12.0187 19.5590 19.5808 21.8816 21.9437 k = 0.3539 0.2043 0.5779 ( 782 PWs) bands (ev): -0.2336 -0.1933 4.4860 4.5577 5.8308 5.9367 6.3447 6.6537 7.1993 7.3293 7.3320 7.4660 9.3617 9.4627 10.4362 10.6334 12.0148 12.0982 19.5976 19.6223 21.8253 21.8864 k = 0.3486 0.2013 0.5692 ( 782 PWs) bands (ev): -0.2422 -0.2016 4.5112 4.5825 5.7991 5.9042 6.3354 6.6291 7.1648 7.2754 7.3168 7.4509 9.4332 9.5431 10.4159 10.6076 12.0941 12.1784 19.6361 19.6636 21.7623 21.8224 k = 0.3433 0.1982 0.5606 ( 782 PWs) bands (ev): -0.2515 -0.2106 4.5359 4.6065 5.7676 5.8717 6.3158 6.5860 7.1409 7.2331 7.3112 7.4373 9.5066 9.6252 10.3978 10.5828 12.1739 12.2589 19.6746 19.7048 21.6928 21.7520 k = 0.3380 0.1952 0.5520 ( 782 PWs) bands (ev): -0.2616 -0.2206 4.5601 4.6296 5.7362 5.8392 6.2845 6.5262 7.1259 7.2032 7.3150 7.4257 9.5811 9.7085 10.3827 10.5596 12.2540 12.3397 19.7130 19.7458 21.6176 21.6759 k = 0.3327 0.1921 0.5434 ( 792 PWs) bands (ev): -0.2725 -0.2315 4.5837 4.6518 5.7048 5.8064 6.2412 6.4536 7.1153 7.1849 7.3283 7.4167 9.6556 9.7924 10.3715 10.5385 12.3343 12.4207 19.7513 19.7865 21.5370 21.5945 k = 0.3275 0.1891 0.5347 ( 790 PWs) bands (ev): -0.2842 -0.2432 4.6068 4.6730 5.6739 5.7740 6.1875 6.3728 7.1058 7.1761 7.3511 7.4119 9.7296 9.8766 10.3657 10.5210 12.4149 12.5018 19.7897 19.8272 21.4520 21.5087 k = 0.3222 0.1860 0.5261 ( 790 PWs) bands (ev): -0.2967 -0.2558 4.6293 4.6933 5.6433 5.7418 6.1250 6.2869 7.0954 7.1732 7.3811 7.4122 9.8018 9.9600 10.3669 10.5079 12.4955 12.5828 19.8279 19.8675 21.3631 21.4192 k = 0.3169 0.1830 0.5175 ( 790 PWs) bands (ev): -0.3101 -0.2695 4.6511 4.7127 5.6131 5.7096 6.0557 6.1981 7.0839 7.1728 7.4161 7.4190 9.8707 10.0415 10.3767 10.5011 12.5760 12.6638 19.8658 19.9073 21.2711 21.3265 k = 0.3116 0.1799 0.5089 ( 784 PWs) bands (ev): -0.3244 -0.2841 4.6725 4.7312 5.5833 5.6777 5.9817 6.1081 7.0714 7.1721 7.4329 7.4544 9.9352 10.1191 10.3973 10.5031 12.6564 12.7445 19.9031 19.9464 21.1769 21.2317 k = 0.3063 0.1769 0.5002 ( 784 PWs) bands (ev): -0.3397 -0.2998 4.6931 4.7487 5.5537 5.6457 5.9045 6.0179 7.0582 7.1691 7.4532 7.4934 9.9941 10.1897 10.4300 10.5173 12.7364 12.8249 19.9393 19.9840 21.0813 21.1355 k = 0.3011 0.1738 0.4916 ( 780 PWs) bands (ev): -0.3559 -0.3166 4.7130 4.7653 5.5244 5.6137 5.8258 5.9286 7.0448 7.1636 7.4787 7.5318 10.0480 10.2503 10.4753 10.5478 12.8161 12.9048 19.9736 20.0193 20.9860 21.0394 k = 0.2958 0.1708 0.4830 ( 780 PWs) bands (ev): -0.3732 -0.3345 4.7323 4.7810 5.4952 5.5814 5.7464 5.8409 7.0312 7.1558 7.5075 7.5682 10.0977 10.2989 10.5325 10.5967 12.8953 12.9843 20.0047 20.0506 20.8928 20.9449 k = 0.2905 0.1677 0.4744 ( 776 PWs) bands (ev): -0.3915 -0.3535 4.7509 4.7958 5.4662 5.5487 5.6675 5.7556 7.0179 7.1465 7.5378 7.6016 10.1462 10.3384 10.5995 10.6618 12.9740 13.0631 20.0303 20.0753 20.8048 20.8547 k = 0.2852 0.1647 0.4657 ( 776 PWs) bands (ev): -0.4109 -0.3736 4.7687 4.8095 5.4366 5.5142 5.5904 5.6739 7.0048 7.1359 7.5678 7.6310 10.1959 10.3739 10.6744 10.7386 13.0520 13.1412 20.0469 20.0887 20.7269 20.7727 k = 0.2799 0.1616 0.4571 ( 776 PWs) bands (ev): -0.4314 -0.3949 4.7858 4.8221 5.4051 5.4764 5.5167 5.5982 6.9920 7.1246 7.5962 7.6558 10.2491 10.4102 10.7550 10.8229 13.1293 13.2186 20.0493 20.0845 20.6658 20.7043 k = 0.2746 0.1586 0.4485 ( 784 PWs) bands (ev): -0.4530 -0.4174 4.8018 4.8335 5.3679 5.4310 5.4504 5.5322 6.9794 7.1128 7.6218 7.6755 10.3074 10.4503 10.8400 10.9119 13.2057 13.2950 20.0314 20.0561 20.6282 20.6559 k = 0.2694 0.1555 0.4399 ( 784 PWs) bands (ev): -0.4757 -0.4411 4.8172 4.8440 5.3192 5.3751 5.3986 5.4802 6.9678 7.1012 7.6440 7.6899 10.3723 10.4964 10.9283 11.0040 13.2813 13.3705 19.9893 20.0015 20.6166 20.6319 k = 0.2641 0.1525 0.4312 ( 784 PWs) bands (ev): -0.4995 -0.4659 4.8316 4.8533 5.2586 5.3108 5.3615 5.4396 6.9567 7.0898 7.6621 7.6988 10.4442 10.5493 11.0190 11.0983 13.3559 13.4451 19.9237 19.9244 20.6272 20.6317 k = 0.2588 0.1494 0.4226 ( 784 PWs) bands (ev): -0.5245 -0.4920 4.8451 4.8613 5.1935 5.2435 5.3320 5.4052 6.9465 7.0787 7.6757 7.7025 10.5235 10.6098 11.1117 11.1941 13.4295 13.5185 19.8314 19.8394 20.6504 20.6539 k = 0.2535 0.1464 0.4140 ( 784 PWs) bands (ev): -0.5506 -0.5192 4.8575 4.8680 5.1283 5.1764 5.3058 5.3739 6.9370 7.0681 7.6848 7.7011 10.6101 10.6780 11.2059 11.2912 13.5020 13.5908 19.7278 19.7420 20.6829 20.6913 k = 0.2482 0.1433 0.4054 ( 784 PWs) bands (ev): -0.5779 -0.5476 4.8687 4.8733 5.0646 5.1111 5.2816 5.3444 6.9283 7.0581 7.6893 7.6951 10.7038 10.7538 11.3013 11.3892 13.5733 13.6618 19.6172 19.6358 20.7250 20.7360 k = 0.2430 0.1403 0.3967 ( 788 PWs) bands (ev): -0.6062 -0.5772 4.8771 4.8788 5.0032 5.0480 5.2586 5.3160 6.9203 7.0485 7.6847 7.6893 10.8042 10.8371 11.3977 11.4880 13.6433 13.7315 19.5019 19.5236 20.7740 20.7856 k = 0.2377 0.1372 0.3881 ( 788 PWs) bands (ev): -0.6357 -0.6078 4.8794 4.8876 4.9444 4.9878 5.2368 5.2885 6.9134 7.0398 7.6708 7.6856 10.9108 10.9274 11.4950 11.5875 13.7120 13.7998 19.3834 19.4073 20.8280 20.8389 k = 0.2324 0.1342 0.3795 ( 788 PWs) bands (ev): -0.6662 -0.6396 4.8796 4.8890 4.8950 4.9305 5.2159 5.2617 6.9075 7.0320 7.6539 7.6782 11.0231 11.0242 11.5930 11.6876 13.7794 13.8668 19.2627 19.2881 20.8859 20.8948 k = 0.2271 0.1311 0.3709 ( 784 PWs) bands (ev): -0.6978 -0.6724 4.8353 4.8762 4.8793 4.9012 5.1959 5.2357 6.9028 7.0252 7.6344 7.6676 11.1270 11.1405 11.6915 11.7882 13.8455 13.9324 19.1405 19.1669 20.9470 20.9529 k = 0.2218 0.1281 0.3622 ( 784 PWs) bands (ev): -0.7303 -0.7062 4.7854 4.8252 4.8766 4.9056 5.1768 5.2102 6.8988 7.0190 7.6129 7.6543 11.2351 11.2624 11.7906 11.8893 13.9100 13.9963 19.0172 19.0443 21.0106 21.0124 k = 0.2165 0.1250 0.3536 ( 784 PWs) bands (ev): -0.7639 -0.7410 4.7385 4.7773 4.8723 4.9084 5.1584 5.1853 6.8958 7.0137 7.5897 7.6386 11.3480 11.3881 11.8902 11.9908 13.9729 14.0586 18.8931 18.9208 21.0732 21.0763 k = 0.2113 0.1220 0.3450 ( 788 PWs) bands (ev): -0.7983 -0.7767 4.6945 4.7323 4.8662 4.9095 5.1406 5.1610 6.8937 7.0093 7.5655 7.6211 11.4649 11.5172 11.9902 12.0927 14.0342 14.1192 18.7685 18.7965 21.1348 21.1437 k = 0.2060 0.1189 0.3364 ( 789 PWs) bands (ev): -0.8336 -0.8133 4.6537 4.6907 4.8587 4.9088 5.1234 5.1375 6.8928 7.0059 7.5404 7.6021 11.5853 11.6489 12.0906 12.1951 14.0940 14.1782 18.6439 18.6721 21.1970 21.2126 k = 0.2007 0.1159 0.3277 ( 789 PWs) bands (ev): -0.8696 -0.8505 4.6161 4.6523 4.8496 4.9063 5.1067 5.1147 6.8928 7.0034 7.5152 7.5822 11.7085 11.7828 12.1914 12.2980 14.1521 14.2354 18.5193 18.5477 21.2596 21.2827 k = 0.1954 0.1128 0.3191 ( 789 PWs) bands (ev): -0.9063 -0.8885 4.5815 4.6169 4.8393 4.9019 5.0904 5.0926 6.8939 7.0019 7.4899 7.5616 11.8339 11.9181 12.2926 12.4012 14.2086 14.2909 18.3951 18.4234 21.3224 21.3537 k = 0.1901 0.1098 0.3105 ( 789 PWs) bands (ev): -0.9437 -0.9270 4.5498 4.5846 4.8277 4.8955 5.0713 5.0742 6.8959 7.0013 7.4650 7.5406 11.9609 12.0542 12.3945 12.5049 14.2633 14.3446 18.2713 18.2995 21.3853 21.4254 k = 0.1849 0.1067 0.3019 ( 789 PWs) bands (ev): -0.9815 -0.9661 4.5210 4.5551 4.8150 4.8872 5.0507 5.0580 6.8990 7.0017 7.4408 7.5198 12.0887 12.1904 12.4969 12.6091 14.3163 14.3965 18.1482 18.1762 21.4481 21.4975 k = 0.1796 0.1037 0.2932 ( 789 PWs) bands (ev): -1.0198 -1.0055 4.4952 4.5286 4.8015 4.8770 5.0309 5.0418 6.9029 7.0030 7.4173 7.4990 12.2169 12.3262 12.6003 12.7138 14.3675 14.4466 18.0259 18.0537 21.5108 21.5700 k = 0.1743 0.1006 0.2846 ( 791 PWs) bands (ev): -1.0585 -1.0453 4.4721 4.5049 4.7872 4.8651 5.0118 5.0254 6.9077 7.0051 7.3946 7.4785 12.3449 12.4604 12.7048 12.8190 14.4169 14.4947 17.9046 17.9321 21.5736 21.6427 k = 0.1690 0.0976 0.2760 ( 791 PWs) bands (ev): -1.0974 -1.0852 4.4517 4.4838 4.7723 4.8517 4.9931 5.0087 6.9134 7.0080 7.3730 7.4587 12.4722 12.5923 12.8111 12.9247 14.4645 14.5409 17.7845 17.8116 21.6365 21.7155 k = 0.1637 0.0945 0.2674 ( 791 PWs) bands (ev): -1.1364 -1.1253 4.4339 4.4654 4.7570 4.8369 4.9749 4.9917 6.9199 7.0118 7.3527 7.4395 12.5983 12.7208 12.9196 13.0310 14.5103 14.5853 17.6657 17.6924 21.6996 21.7885 k = 0.1585 0.0915 0.2587 ( 791 PWs) bands (ev): -1.1755 -1.1653 4.4186 4.4494 4.7413 4.8211 4.9569 4.9744 6.9272 7.0163 7.3336 7.4211 12.7226 12.8447 13.0309 13.1378 14.5543 14.6277 17.5484 17.5746 21.7633 21.8617 k = 0.1532 0.0884 0.2501 ( 791 PWs) bands (ev): -1.2145 -1.2052 4.4056 4.4357 4.7254 4.8043 4.9391 4.9566 6.9352 7.0216 7.3159 7.4036 12.8448 12.9634 13.1452 13.2449 14.5965 14.6682 17.4327 17.4583 21.8277 21.9351 k = 0.1479 0.0854 0.2415 ( 795 PWs) bands (ev): -1.2534 -1.2449 4.3947 4.4242 4.7093 4.7869 4.9211 4.9385 6.9438 7.0274 7.2993 7.3868 12.9644 13.0768 13.2622 13.3522 14.6368 14.7068 17.3186 17.3437 21.8931 22.0091 k = 0.1426 0.0823 0.2329 ( 791 PWs) bands (ev): -1.2919 -1.2843 4.3862 4.4150 4.6933 4.7691 4.9033 4.9201 6.9532 7.0340 7.2843 7.3712 13.0816 13.1856 13.3811 13.4596 14.6753 14.7435 17.2067 17.2311 21.9599 22.0837 k = 0.1373 0.0793 0.2242 ( 791 PWs) bands (ev): -1.3301 -1.3233 4.3794 4.4075 4.6773 4.7510 4.8853 4.9015 6.9631 7.0411 7.2707 7.3567 13.1956 13.2900 13.5003 13.5666 14.7121 14.7784 17.0967 17.1205 22.0284 22.1593 k = 0.1320 0.0762 0.2156 ( 797 PWs) bands (ev): -1.3678 -1.3617 4.3743 4.4017 4.6613 4.7326 4.8672 4.8826 6.9733 7.0486 7.2581 7.3428 13.3065 13.3910 13.6187 13.6727 14.7470 14.8112 16.9889 17.0120 22.0988 22.2361 k = 0.1268 0.0732 0.2070 ( 799 PWs) bands (ev): -1.4049 -1.3995 4.3710 4.3977 4.6456 4.7144 4.8490 4.8636 6.9842 7.0566 7.2470 7.3301 13.4144 13.4893 13.7353 13.7776 14.7802 14.8422 16.8834 16.9057 22.1715 22.3143 k = 0.1215 0.0701 0.1984 ( 797 PWs) bands (ev): -1.4414 -1.4366 4.3693 4.3952 4.6301 4.6963 4.8310 4.8447 6.9954 7.0650 7.2372 7.3185 13.5195 13.5854 13.8495 13.8811 14.8117 14.8715 16.7806 16.8020 22.2466 22.3943 k = 0.1162 0.0671 0.1897 ( 797 PWs) bands (ev): -1.4770 -1.4728 4.3689 4.3939 4.6150 4.6783 4.8131 4.8259 7.0069 7.0736 7.2286 7.3078 13.6216 13.6794 13.9603 13.9822 14.8416 14.8989 16.6802 16.7008 22.3243 22.4762 k = 0.1109 0.0640 0.1811 ( 793 PWs) bands (ev): -1.5118 -1.5081 4.3697 4.3939 4.6002 4.6608 4.7956 4.8075 7.0187 7.0826 7.2212 7.2979 13.7208 13.7714 14.0673 14.0808 14.8699 14.9248 16.5827 16.6024 22.4048 22.5601 k = 0.1056 0.0610 0.1725 ( 793 PWs) bands (ev): -1.5455 -1.5424 4.3715 4.3948 4.5857 4.6434 4.7782 4.7893 7.0306 7.0917 7.2147 7.2889 13.8173 13.8614 14.1701 14.1762 14.8965 14.9488 16.4880 16.5067 22.4880 22.6460 k = 0.1004 0.0579 0.1639 ( 783 PWs) bands (ev): -1.5782 -1.5755 4.3743 4.3966 4.5718 4.6265 4.7614 4.7717 7.0427 7.1009 7.2096 7.2809 13.9110 13.9495 14.2684 14.2686 14.9221 14.9717 16.3963 16.4141 22.5739 22.7340 k = 0.0951 0.0549 0.1552 ( 783 PWs) bands (ev): -1.6098 -1.6075 4.3777 4.3991 4.5582 4.6099 4.7450 4.7544 7.0547 7.1100 7.2050 7.2734 14.0020 14.0356 14.3562 14.3620 14.9456 14.9923 16.3076 16.3244 22.6623 22.8237 k = 0.0898 0.0518 0.1466 ( 783 PWs) bands (ev): -1.6402 -1.6382 4.3818 4.4021 4.5451 4.5938 4.7293 4.7379 7.0666 7.1191 7.2012 7.2665 14.0904 14.1197 14.4398 14.4502 14.9677 15.0114 16.2222 16.2378 22.7531 22.9148 k = 0.0845 0.0488 0.1380 ( 783 PWs) bands (ev): -1.6692 -1.6676 4.3862 4.4055 4.5325 4.5782 4.7143 4.7221 7.0785 7.1280 7.1982 7.2601 14.1761 14.2015 14.5188 14.5331 14.9884 15.0290 16.1399 16.1545 22.8457 23.0069 k = 0.0792 0.0457 0.1294 ( 783 PWs) bands (ev): -1.6968 -1.6955 4.3909 4.4091 4.5205 4.5631 4.7003 4.7072 7.0901 7.1367 7.1958 7.2544 14.2590 14.2812 14.5929 14.6106 15.0078 15.0451 16.0610 16.0745 22.9397 23.0993 k = 0.0739 0.0427 0.1207 ( 783 PWs) bands (ev): -1.7231 -1.7220 4.3957 4.4128 4.5091 4.5486 4.6872 4.6933 7.1015 7.1451 7.1940 7.2491 14.3392 14.3585 14.6621 14.6825 15.0259 15.0599 15.9854 15.9977 23.0344 23.1909 k = 0.0687 0.0396 0.1121 ( 779 PWs) bands (ev): -1.7477 -1.7469 4.4007 4.4165 4.4984 4.5349 4.6753 4.6806 7.1124 7.1531 7.1930 7.2444 14.4166 14.4335 14.7262 14.7488 15.0430 15.0735 15.9131 15.9243 23.1288 23.2806 k = 0.0634 0.0366 0.1035 ( 779 PWs) bands (ev): -1.7708 -1.7701 4.4054 4.4199 4.4883 4.5217 4.6644 4.6689 7.1231 7.1608 7.1923 7.2400 14.4911 14.5058 14.7849 14.8093 15.0590 15.0858 15.8442 15.8543 23.2219 23.3666 k = 0.0581 0.0335 0.0949 ( 779 PWs) bands (ev): -1.7923 -1.7918 4.4097 4.4231 4.4789 4.5093 4.6547 4.6584 7.1333 7.1680 7.1920 7.2359 14.5627 14.5755 14.8382 14.8640 15.0740 15.0970 15.7786 15.7875 23.3124 23.4471 k = 0.0528 0.0305 0.0862 ( 779 PWs) bands (ev): -1.8121 -1.8117 4.4138 4.4258 4.4702 4.4976 4.6462 4.6492 7.1429 7.1746 7.1920 7.2321 14.6312 14.6424 14.8861 14.9129 15.0882 15.1073 15.7163 15.7241 23.3985 23.5196 k = 0.0475 0.0274 0.0776 ( 779 PWs) bands (ev): -1.8301 -1.8298 4.4174 4.4281 4.4623 4.4868 4.6389 4.6412 7.1520 7.1807 7.1924 7.2286 14.6968 14.7064 14.9284 14.9559 15.1018 15.1169 15.6572 15.6638 23.4783 23.5820 k = 0.0423 0.0244 0.0690 ( 773 PWs) bands (ev): -1.8464 -1.8462 4.4207 4.4301 4.4553 4.4769 4.6328 4.6345 7.1606 7.1862 7.1931 7.2253 14.7593 14.7677 14.9654 14.9930 15.1151 15.1264 15.6010 15.6066 23.5496 23.6327 k = 0.0370 0.0213 0.0604 ( 773 PWs) bands (ev): -1.8608 -1.8607 4.4234 4.4315 4.4491 4.4678 4.6277 4.6288 7.1684 7.1909 7.1940 7.2222 14.8186 14.8259 14.9969 15.0240 15.1277 15.1354 15.5478 15.5523 23.6104 23.6718 k = 0.0317 0.0183 0.0517 ( 769 PWs) bands (ev): -1.8734 -1.8733 4.4256 4.4326 4.4439 4.4598 4.6236 4.6244 7.1756 7.1950 7.1952 7.2193 14.8747 14.8810 15.0231 15.0489 15.1400 15.1447 15.4973 15.5007 23.6594 23.7003 k = 0.0264 0.0152 0.0431 ( 769 PWs) bands (ev): -1.8841 -1.8841 4.4274 4.4331 4.4396 4.4527 4.6203 4.6208 7.1819 7.1965 7.1983 7.2165 14.9273 14.9328 15.0443 15.0676 15.1519 15.1543 15.4493 15.4519 23.6961 23.7204 k = 0.0211 0.0122 0.0345 ( 761 PWs) bands (ev): -1.8929 -1.8929 4.4289 4.4335 4.4362 4.4466 4.6179 4.6182 7.1878 7.1982 7.2011 7.2140 14.9764 14.9810 15.0612 15.0809 15.1636 15.1646 15.4039 15.4057 23.7218 23.7342 k = 0.0158 0.0091 0.0259 ( 753 PWs) bands (ev): -1.8998 -1.8998 4.4301 4.4336 4.4339 4.4416 4.6162 4.6163 7.1930 7.1998 7.2031 7.2116 15.0207 15.0244 15.0741 15.0894 15.1749 15.1753 15.3613 15.3623 23.7384 23.7435 k = 0.0106 0.0061 0.0172 ( 749 PWs) bands (ev): -1.9047 -1.9047 4.4310 4.4327 4.4335 4.4377 4.6150 4.6150 7.1971 7.2014 7.2040 7.2091 15.0579 15.0607 15.0836 15.0940 15.1867 15.1868 15.3222 15.3227 23.7481 23.7496 k = 0.0053 0.0030 0.0086 ( 749 PWs) bands (ev): -1.9076 -1.9076 4.4317 4.4325 4.4332 4.4347 4.6143 4.6143 7.2006 7.2027 7.2042 7.2064 15.0840 15.0855 15.0901 15.0953 15.1993 15.1993 15.2899 15.2900 23.7529 23.7531 k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): -1.9086 -1.9086 4.4328 4.4328 4.4328 4.4328 4.6140 4.6140 7.2037 7.2037 7.2037 7.2037 15.0940 15.0940 15.0940 15.0940 15.2069 15.2069 15.2750 15.2750 23.7543 23.7543 k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): -1.9086 -1.9086 4.4328 4.4328 4.4328 4.4328 4.6140 4.6140 7.2037 7.2037 7.2037 7.2037 15.0940 15.0940 15.0940 15.0940 15.2069 15.2069 15.2750 15.2750 23.7543 23.7543 k = 0.0086 0.0050 0.0035 ( 749 PWs) bands (ev): -1.9076 -1.9076 4.4318 4.4328 4.4328 4.4348 4.6143 4.6143 7.2006 7.2034 7.2034 7.2065 15.0845 15.0845 15.0902 15.0958 15.1994 15.1994 15.2899 15.2899 23.7530 23.7530 k = 0.0172 0.0100 0.0070 ( 749 PWs) bands (ev): -1.9047 -1.9047 4.4317 4.4327 4.4327 4.4377 4.6150 4.6150 7.1972 7.2026 7.2026 7.2091 15.0580 15.0580 15.0844 15.0956 15.1872 15.1872 15.3221 15.3221 23.7487 23.7487 k = 0.0259 0.0149 0.0106 ( 755 PWs) bands (ev): -1.8998 -1.8998 4.4325 4.4325 4.4326 4.4416 4.6162 4.6162 7.1935 7.2013 7.2013 7.2114 15.0188 15.0188 15.0767 15.0933 15.1764 15.1764 15.3608 15.3608 23.7404 23.7404 k = 0.0345 0.0199 0.0141 ( 758 PWs) bands (ev): -1.8929 -1.8929 4.4324 4.4324 4.4344 4.4464 4.6180 4.6180 7.1895 7.1993 7.1993 7.2133 14.9720 14.9720 15.0669 15.0891 15.1660 15.1660 15.4030 15.4030 23.7261 23.7261 k = 0.0431 0.0249 0.0176 ( 770 PWs) bands (ev): -1.8841 -1.8841 4.4320 4.4320 4.4370 4.4520 4.6204 4.6204 7.1851 7.1966 7.1966 7.2148 14.9189 14.9189 15.0548 15.0824 15.1545 15.1545 15.4478 15.4478 23.7031 23.7031 k = 0.0517 0.0299 0.0211 ( 770 PWs) bands (ev): -1.8734 -1.8734 4.4315 4.4315 4.4407 4.4587 4.6236 4.6236 7.1809 7.1939 7.1939 7.2164 14.8608 14.8608 15.0412 15.0741 15.1421 15.1421 15.4951 15.4951 23.6683 23.6683 k = 0.0603 0.0348 0.0246 ( 773 PWs) bands (ev): -1.8609 -1.8609 4.4307 4.4307 4.4453 4.4663 4.6277 4.6277 7.1764 7.1906 7.1906 7.2177 14.7976 14.7976 15.0255 15.0637 15.1279 15.1279 15.5448 15.5448 23.6188 23.6188 k = 0.0690 0.0398 0.0282 ( 779 PWs) bands (ev): -1.8464 -1.8464 4.4295 4.4295 4.4507 4.4746 4.6326 4.6326 7.1719 7.1869 7.1869 7.2189 14.7292 14.7292 15.0080 15.0513 15.1120 15.1120 15.5971 15.5971 23.5536 23.5536 k = 0.0776 0.0448 0.0317 ( 785 PWs) bands (ev): -1.8302 -1.8302 4.4281 4.4281 4.4569 4.4837 4.6384 4.6384 7.1674 7.1830 7.1830 7.2201 14.6559 14.6559 14.9884 15.0366 15.0939 15.0939 15.6523 15.6523 23.4735 23.4735 k = 0.0862 0.0498 0.0352 ( 785 PWs) bands (ev): -1.8121 -1.8121 4.4265 4.4265 4.4640 4.4937 4.6454 4.6454 7.1630 7.1789 7.1789 7.2213 14.5775 14.5775 14.9671 15.0203 15.0743 15.0743 15.7104 15.7104 23.3807 23.3807 k = 0.0948 0.0547 0.0387 ( 785 PWs) bands (ev): -1.7924 -1.7924 4.4248 4.4248 4.4718 4.5044 4.6533 4.6533 7.1587 7.1746 7.1746 7.2225 14.4940 14.4940 14.9440 15.0019 15.0527 15.0527 15.7715 15.7715 23.2777 23.2777 k = 0.1034 0.0597 0.0422 ( 785 PWs) bands (ev): -1.7709 -1.7709 4.4228 4.4228 4.4803 4.5158 4.6623 4.6623 7.1545 7.1700 7.1700 7.2237 14.4053 14.4053 14.9192 14.9816 15.0292 15.0292 15.8356 15.8356 23.1669 23.1669 k = 0.1121 0.0647 0.0458 ( 785 PWs) bands (ev): -1.7479 -1.7479 4.4206 4.4206 4.4896 4.5278 4.6724 4.6724 7.1504 7.1654 7.1654 7.2249 14.3114 14.3114 14.8925 14.9594 15.0039 15.0039 15.9028 15.9028 23.0504 23.0504 k = 0.1207 0.0697 0.0493 ( 785 PWs) bands (ev): -1.7232 -1.7232 4.4185 4.4185 4.4995 4.5405 4.6834 4.6834 7.1466 7.1607 7.1607 7.2263 14.2124 14.2124 14.8642 14.9352 14.9768 14.9768 15.9730 15.9730 22.9299 22.9299 k = 0.1293 0.0747 0.0528 ( 785 PWs) bands (ev): -1.6971 -1.6971 4.4165 4.4165 4.5099 4.5536 4.6953 4.6953 7.1432 7.1560 7.1560 7.2279 14.1083 14.1083 14.8341 14.9091 14.9478 14.9478 16.0463 16.0463 22.8069 22.8069 k = 0.1379 0.0796 0.0563 ( 785 PWs) bands (ev): -1.6696 -1.6696 4.4148 4.4148 4.5209 4.5672 4.7081 4.7081 7.1401 7.1514 7.1514 7.2297 13.9993 13.9993 14.8024 14.8812 14.9171 14.9171 16.1225 16.1225 22.6824 22.6824 k = 0.1466 0.0846 0.0598 ( 785 PWs) bands (ev): -1.6407 -1.6407 4.4135 4.4135 4.5323 4.5812 4.7217 4.7217 7.1375 7.1469 7.1469 7.2319 13.8855 13.8855 14.7690 14.8515 14.8846 14.8846 16.2015 16.2015 22.5576 22.5576 k = 0.1552 0.0896 0.0633 ( 791 PWs) bands (ev): -1.6106 -1.6106 4.4127 4.4127 4.5440 4.5953 4.7358 4.7358 7.1354 7.1426 7.1426 7.2343 13.7670 13.7670 14.7340 14.8198 14.8502 14.8502 16.2831 16.2831 22.4331 22.4331 k = 0.1638 0.0946 0.0669 ( 791 PWs) bands (ev): -1.5793 -1.5793 4.4127 4.4127 4.5561 4.6098 4.7507 4.7507 7.1340 7.1387 7.1387 7.2372 13.6441 13.6441 14.6975 14.7865 14.8143 14.8143 16.3673 16.3673 22.3098 22.3098 k = 0.1724 0.0995 0.0704 ( 791 PWs) bands (ev): -1.5469 -1.5469 4.4136 4.4136 4.5686 4.6245 4.7660 4.7660 7.1333 7.1353 7.1353 7.2407 13.5169 13.5169 14.6597 14.7515 14.7769 14.7769 16.4537 16.4537 22.1883 22.1883 k = 0.1810 0.1045 0.0739 ( 791 PWs) bands (ev): -1.5135 -1.5135 4.4155 4.4155 4.5813 4.6393 4.7818 4.7818 7.1322 7.1322 7.1334 7.2447 13.3856 13.3856 14.6204 14.7149 14.7379 14.7379 16.5423 16.5423 22.0691 22.0691 k = 0.1897 0.1095 0.0774 ( 794 PWs) bands (ev): -1.4792 -1.4792 4.4184 4.4184 4.5941 4.6541 4.7979 4.7979 7.1298 7.1298 7.1343 7.2492 13.2503 13.2503 14.5799 14.6768 14.6975 14.6975 16.6326 16.6326 21.9527 21.9527 k = 0.1983 0.1145 0.0809 ( 794 PWs) bands (ev): -1.4442 -1.4442 4.4228 4.4228 4.6070 4.6688 4.8143 4.8143 7.1279 7.1279 7.1361 7.2545 13.1117 13.1117 14.5380 14.6371 14.6557 14.6557 16.7246 16.7246 21.8396 21.8396 k = 0.2069 0.1195 0.0845 ( 794 PWs) bands (ev): -1.4085 -1.4085 4.4288 4.4288 4.6200 4.6835 4.8308 4.8308 7.1267 7.1267 7.1389 7.2604 12.9697 12.9697 14.4951 14.5961 14.6125 14.6125 16.8179 16.8179 21.7300 21.7300 k = 0.2155 0.1244 0.0880 ( 794 PWs) bands (ev): -1.3722 -1.3722 4.4365 4.4365 4.6329 4.6979 4.8474 4.8474 7.1263 7.1263 7.1428 7.2670 12.8246 12.8246 14.4510 14.5537 14.5682 14.5682 16.9122 16.9122 21.6244 21.6244 k = 0.2241 0.1294 0.0915 ( 791 PWs) bands (ev): -1.3354 -1.3354 4.4461 4.4461 4.6457 4.7120 4.8639 4.8639 7.1267 7.1267 7.1478 7.2745 12.6769 12.6769 14.4060 14.5100 14.5228 14.5228 17.0071 17.0071 21.5232 21.5232 k = 0.2328 0.1344 0.0950 ( 791 PWs) bands (ev): -1.2984 -1.2984 4.4575 4.4575 4.6584 4.7258 4.8803 4.8803 7.1280 7.1280 7.1539 7.2827 12.5266 12.5266 14.3601 14.4652 14.4763 14.4763 17.1023 17.1023 21.4265 21.4265 k = 0.2414 0.1394 0.0985 ( 790 PWs) bands (ev): -1.2611 -1.2611 4.4710 4.4710 4.6709 4.7392 4.8965 4.8965 7.1301 7.1301 7.1611 7.2917 12.3742 12.3742 14.3134 14.4194 14.4290 14.4290 17.1974 17.1974 21.3348 21.3348 k = 0.2500 0.1443 0.1021 ( 790 PWs) bands (ev): -1.2238 -1.2238 4.4868 4.4868 4.6832 4.7521 4.9124 4.9124 7.1332 7.1332 7.1695 7.3016 12.2197 12.2197 14.2661 14.3726 14.3808 14.3808 17.2919 17.2919 21.2483 21.2483 k = 0.2586 0.1493 0.1056 ( 790 PWs) bands (ev): -1.1866 -1.1866 4.5048 4.5048 4.6951 4.7644 4.9279 4.9279 7.1373 7.1373 7.1791 7.3122 12.0636 12.0636 14.2182 14.3250 14.3320 14.3320 17.3854 17.3854 21.1672 21.1672 k = 0.2672 0.1543 0.1091 ( 784 PWs) bands (ev): -1.1494 -1.1494 4.5253 4.5253 4.7069 4.7763 4.9431 4.9431 7.1425 7.1425 7.1901 7.3238 11.9063 11.9063 14.1701 14.2769 14.2829 14.2829 17.4775 17.4775 21.0920 21.0920 k = 0.2759 0.1593 0.1126 ( 778 PWs) bands (ev): -1.1126 -1.1126 4.5487 4.5487 4.7181 4.7875 4.9578 4.9578 7.1487 7.1487 7.2023 7.3361 11.7479 11.7479 14.1215 14.2281 14.2332 14.2332 17.5677 17.5677 21.0229 21.0229 k = 0.2845 0.1642 0.1161 ( 778 PWs) bands (ev): -1.0763 -1.0763 4.5744 4.5744 4.7290 4.7981 4.9719 4.9719 7.1557 7.1557 7.2155 7.3491 11.5888 11.5888 14.0728 14.1788 14.1832 14.1832 17.6554 17.6554 20.9600 20.9600 k = 0.2931 0.1692 0.1197 ( 778 PWs) bands (ev): -1.0404 -1.0404 4.6026 4.6026 4.7394 4.8079 4.9854 4.9854 7.1636 7.1636 7.2298 7.3627 11.4294 11.4294 14.0241 14.1292 14.1331 14.1331 17.7400 17.7400 20.9038 20.9038 k = 0.3017 0.1742 0.1232 ( 775 PWs) bands (ev): -1.0052 -1.0052 4.6336 4.6336 4.7495 4.8171 4.9984 4.9984 7.1725 7.1725 7.2452 7.3771 11.2699 11.2699 13.9756 14.0796 14.0832 14.0832 17.8211 17.8211 20.8544 20.8544 k = 0.3103 0.1792 0.1267 ( 775 PWs) bands (ev): -0.9708 -0.9708 4.6673 4.6673 4.7590 4.8256 5.0107 5.0107 7.1822 7.1822 7.2616 7.3919 11.1108 11.1108 13.9274 14.0299 14.0333 14.0333 17.8981 17.8981 20.8120 20.8120 k = 0.3190 0.1842 0.1302 ( 769 PWs) bands (ev): -0.9373 -0.9373 4.7037 4.7037 4.7682 4.8335 5.0225 5.0225 7.1929 7.1929 7.2792 7.4074 10.9524 10.9524 13.8797 13.9804 13.9839 13.9839 17.9706 17.9706 20.7770 20.7770 k = 0.3276 0.1891 0.1337 ( 769 PWs) bands (ev): -0.9047 -0.9047 4.7427 4.7427 4.7768 4.8405 5.0336 5.0336 7.2041 7.2041 7.2973 7.4231 10.7950 10.7950 13.8327 13.9312 13.9351 13.9351 18.0380 18.0380 20.7492 20.7492 k = 0.3362 0.1941 0.1373 ( 769 PWs) bands (ev): -0.8733 -0.8733 4.7843 4.7843 4.7849 4.8468 5.0440 5.0440 7.2159 7.2159 7.3161 7.4390 10.6389 10.6389 13.7864 13.8826 13.8870 13.8870 18.1001 18.1001 20.7287 20.7287 k = 0.3448 0.1991 0.1408 ( 769 PWs) bands (ev): -0.8430 -0.8430 4.7926 4.8281 4.8281 4.8524 5.0540 5.0540 7.2281 7.2281 7.3356 7.4551 10.4847 10.4847 13.7412 13.8348 13.8398 13.8398 18.1565 18.1565 20.7154 20.7154 k = 0.3534 0.2041 0.1443 ( 775 PWs) bands (ev): -0.8140 -0.8140 4.7998 4.8573 4.8740 4.8740 5.0636 5.0636 7.2404 7.2404 7.3552 7.4709 10.3326 10.3326 13.6972 13.7877 13.7937 13.7937 18.2070 18.2070 20.7090 20.7090 k = 0.3621 0.2090 0.1478 ( 775 PWs) bands (ev): -0.7863 -0.7863 4.8065 4.8617 4.9214 4.9214 5.0733 5.0733 7.2531 7.2531 7.3754 7.4869 10.1833 10.1833 13.6546 13.7418 13.7489 13.7489 18.2518 18.2518 20.7093 20.7093 k = 0.3707 0.2140 0.1513 ( 775 PWs) bands (ev): -0.7601 -0.7601 4.8128 4.8654 4.9693 4.9693 5.0838 5.0838 7.2660 7.2660 7.3958 7.5027 10.0372 10.0372 13.6136 13.6972 13.7056 13.7056 18.2908 18.2908 20.7156 20.7156 k = 0.3793 0.2190 0.1549 ( 775 PWs) bands (ev): -0.7353 -0.7353 4.8187 4.8685 5.0150 5.0150 5.0977 5.0977 7.2787 7.2787 7.4162 7.5181 9.8947 9.8947 13.5744 13.6541 13.6640 13.6640 18.3242 18.3242 20.7274 20.7274 k = 0.3879 0.2240 0.1584 ( 778 PWs) bands (ev): -0.7120 -0.7120 4.8242 4.8710 5.0513 5.0513 5.1215 5.1215 7.2911 7.2911 7.4365 7.5329 9.7565 9.7565 13.5370 13.6125 13.6242 13.6242 18.3525 18.3525 20.7439 20.7439 k = 0.3966 0.2289 0.1619 ( 778 PWs) bands (ev): -0.6903 -0.6903 4.8293 4.8731 5.0722 5.0722 5.1612 5.1612 7.3031 7.3031 7.4565 7.5471 9.6232 9.6232 13.5019 13.5729 13.5865 13.5865 18.3760 18.3760 20.7641 20.7641 k = 0.4052 0.2339 0.1654 ( 778 PWs) bands (ev): -0.6703 -0.6703 4.8341 4.8746 5.0833 5.0833 5.2105 5.2105 7.3145 7.3145 7.4760 7.5604 9.4955 9.4955 13.4691 13.5353 13.5511 13.5511 18.3952 18.3952 20.7871 20.7871 k = 0.4138 0.2389 0.1689 ( 772 PWs) bands (ev): -0.6519 -0.6519 4.8386 4.8758 5.0906 5.0906 5.2632 5.2632 7.3254 7.3254 7.4951 7.5731 9.3744 9.3744 13.4388 13.5000 13.5180 13.5180 18.4106 18.4106 20.8122 20.8122 k = 0.4224 0.2439 0.1724 ( 778 PWs) bands (ev): -0.6351 -0.6351 4.8427 4.8764 5.0958 5.0958 5.3162 5.3162 7.3349 7.3349 7.5129 7.5841 9.2602 9.2602 13.4111 13.4670 13.4875 13.4875 18.4228 18.4228 20.8381 20.8381 k = 0.4310 0.2489 0.1760 ( 778 PWs) bands (ev): -0.6201 -0.6201 4.8465 4.8768 5.1000 5.1000 5.3682 5.3682 7.3436 7.3436 7.5300 7.5941 9.1541 9.1541 13.3863 13.4367 13.4597 13.4597 18.4323 18.4323 20.8640 20.8640 k = 0.4397 0.2538 0.1795 ( 778 PWs) bands (ev): -0.6069 -0.6069 4.8501 4.8768 5.1034 5.1034 5.4180 5.4180 7.3511 7.3511 7.5460 7.6027 9.0571 9.0571 13.3644 13.4090 13.4349 13.4349 18.4394 18.4394 20.8891 20.8891 k = 0.4483 0.2588 0.1830 ( 781 PWs) bands (ev): -0.5953 -0.5953 4.8535 4.8764 5.1061 5.1061 5.4644 5.4644 7.3574 7.3574 7.5608 7.6098 8.9699 8.9699 13.3456 13.3843 13.4130 13.4130 18.4448 18.4448 20.9124 20.9124 k = 0.4569 0.2638 0.1865 ( 781 PWs) bands (ev): -0.5856 -0.5856 4.8566 4.8758 5.1083 5.1083 5.5064 5.5064 7.3626 7.3626 7.5742 7.6154 8.8940 8.8940 13.3301 13.3626 13.3943 13.3943 18.4486 18.4486 20.9335 20.9335 k = 0.4655 0.2688 0.1900 ( 781 PWs) bands (ev): -0.5775 -0.5775 4.8594 4.8749 5.1101 5.1101 5.5427 5.5427 7.3666 7.3666 7.5861 7.6193 8.8303 8.8303 13.3178 13.3440 13.3789 13.3789 18.4514 18.4514 20.9516 20.9516 k = 0.4741 0.2737 0.1936 ( 781 PWs) bands (ev): -0.5713 -0.5713 4.8621 4.8737 5.1114 5.1114 5.5724 5.5724 7.3695 7.3695 7.5965 7.6215 8.7796 8.7796 13.3090 13.3287 13.3668 13.3668 18.4532 18.4532 20.9663 20.9663 k = 0.4828 0.2787 0.1971 ( 781 PWs) bands (ev): -0.5669 -0.5669 4.8646 4.8723 5.1123 5.1123 5.5944 5.5944 7.3714 7.3714 7.6051 7.6219 8.7427 8.7427 13.3036 13.3168 13.3580 13.3580 18.4544 18.4544 20.9770 20.9770 k = 0.4914 0.2837 0.2006 ( 778 PWs) bands (ev): -0.5641 -0.5641 4.8668 4.8707 5.1129 5.1129 5.6079 5.6079 7.3726 7.3726 7.6120 7.6204 8.7205 8.7205 13.3016 13.3083 13.3528 13.3528 18.4551 18.4551 20.9838 20.9838 k = 0.5000 0.2887 0.2041 ( 778 PWs) bands (ev): -0.5632 -0.5632 4.8688 4.8688 5.1131 5.1131 5.6125 5.6125 7.3729 7.3729 7.6171 7.6171 8.7130 8.7130 13.3032 13.3032 13.3511 13.3511 18.4553 18.4553 20.9860 20.9860 k = 0.5000 0.2887 0.2041 ( 778 PWs) bands (ev): -0.5632 -0.5632 4.8688 4.8688 5.1131 5.1131 5.6125 5.6125 7.3729 7.3729 7.6171 7.6171 8.7130 8.7130 13.3032 13.3032 13.3511 13.3511 18.4553 18.4553 20.9860 20.9860 k = 0.5030 0.2799 0.2091 ( 778 PWs) bands (ev): -0.5636 -0.5618 4.8692 4.8692 5.1131 5.1136 5.6112 5.6138 7.3719 7.3748 7.6176 7.6176 8.7089 8.7165 13.3002 13.3005 13.3474 13.3507 18.4575 18.4595 20.9857 20.9862 k = 0.5061 0.2711 0.2141 ( 780 PWs) bands (ev): -0.5630 -0.5595 4.8700 4.8701 5.1138 5.1147 5.6099 5.6151 7.3718 7.3774 7.6187 7.6190 8.7041 8.7193 13.2905 13.2925 13.3406 13.3458 18.4662 18.4701 20.9853 20.9863 k = 0.5091 0.2623 0.2191 ( 782 PWs) bands (ev): -0.5615 -0.5563 4.8712 4.8716 5.1151 5.1164 5.6086 5.6166 7.3726 7.3805 7.6207 7.6215 8.6986 8.7216 13.2731 13.2793 13.3319 13.3365 18.4812 18.4870 20.9848 20.9863 k = 0.5122 0.2535 0.2240 ( 782 PWs) bands (ev): -0.5590 -0.5521 4.8728 4.8737 5.1174 5.1188 5.6075 5.6183 7.3741 7.3840 7.6233 7.6253 8.6926 8.7235 13.2479 13.2605 13.3218 13.3235 18.5025 18.5100 20.9842 20.9862 k = 0.5152 0.2447 0.2290 ( 784 PWs) bands (ev): -0.5557 -0.5470 4.8745 4.8763 5.1206 5.1218 5.6066 5.6204 7.3763 7.3876 7.6266 7.6304 8.6860 8.7250 13.2151 13.2355 13.3072 13.3098 18.5298 18.5389 20.9835 20.9859 k = 0.5183 0.2359 0.2340 ( 784 PWs) bands (ev): -0.5514 -0.5410 4.8760 4.8791 5.1249 5.1256 5.6061 5.6231 7.3790 7.3909 7.6306 7.6372 8.6789 8.7263 13.1755 13.2040 13.2885 13.2960 18.5629 18.5735 20.9828 20.9855 k = 0.5213 0.2271 0.2390 ( 783 PWs) bands (ev): -0.5462 -0.5341 4.8771 4.8820 5.1303 5.1306 5.6062 5.6266 7.3820 7.3937 7.6354 7.6457 8.6715 8.7275 13.1293 13.1660 13.2676 13.2799 18.6014 18.6133 20.9820 20.9849 k = 0.5244 0.2183 0.2440 ( 781 PWs) bands (ev): -0.5401 -0.5264 4.8774 4.8848 5.1360 5.1378 5.6070 5.6312 7.3852 7.3959 7.6409 7.6560 8.6638 8.7288 13.0771 13.1215 13.2446 13.2615 18.6451 18.6580 20.9812 20.9841 k = 0.5274 0.2095 0.2489 ( 779 PWs) bands (ev): -0.5332 -0.5179 4.8767 4.8871 5.1429 5.1468 5.6089 5.6369 7.3882 7.3971 7.6470 7.6679 8.6561 8.7304 13.0191 13.0708 13.2196 13.2408 18.6934 18.7072 20.9804 20.9833 k = 0.5305 0.2007 0.2539 ( 781 PWs) bands (ev): -0.5256 -0.5087 4.8746 4.8885 5.1511 5.1577 5.6121 5.6441 7.3908 7.3971 7.6536 7.6811 8.6485 8.7324 12.9556 13.0143 13.1923 13.2176 18.7460 18.7604 20.9798 20.9823 k = 0.5335 0.1919 0.2589 ( 784 PWs) bands (ev): -0.5173 -0.4988 4.8711 4.8889 5.1609 5.1705 5.6167 5.6529 7.3929 7.3961 7.6604 7.6953 8.6413 8.7351 12.8871 12.9525 13.1630 13.1921 18.8024 18.8171 20.9793 20.9814 k = 0.5366 0.1831 0.2639 ( 784 PWs) bands (ev): -0.5082 -0.4882 4.8659 4.8880 5.1724 5.1856 5.6230 5.6636 7.3940 7.3945 7.6675 7.7103 8.6349 8.7389 12.8141 12.8858 13.1314 13.1643 18.8620 18.8766 20.9794 20.9807 k = 0.5396 0.1743 0.2688 ( 784 PWs) bands (ev): -0.4985 -0.4769 4.8589 4.8856 5.1858 5.2029 5.6312 5.6764 7.3909 7.3955 7.6745 7.7254 8.6297 8.7438 12.7368 12.8145 13.0978 13.1341 18.9243 18.9385 20.9802 20.9804 k = 0.5427 0.1655 0.2738 ( 784 PWs) bands (ev): -0.4881 -0.4651 4.8503 4.8814 5.2012 5.2223 5.6415 5.6913 7.3868 7.3958 7.6811 7.7401 8.6260 8.7504 12.6555 12.7390 13.0621 13.1017 18.9885 19.0020 20.9808 20.9820 k = 0.5457 0.1567 0.2788 ( 784 PWs) bands (ev): -0.4772 -0.4529 4.8400 4.8756 5.2185 5.2438 5.6539 5.7085 7.3820 7.3954 7.6870 7.7538 8.6244 8.7587 12.5705 12.6596 13.0242 13.0671 19.0540 19.0664 20.9822 20.9852 k = 0.5488 0.1479 0.2838 ( 779 PWs) bands (ev): -0.4659 -0.4401 4.8282 4.8680 5.2380 5.2675 5.6688 5.7283 7.3765 7.3943 7.6920 7.7659 8.6255 8.7693 12.4822 12.5767 12.9846 13.0305 19.1199 19.1309 20.9852 20.9904 k = 0.5518 0.1391 0.2888 ( 781 PWs) bands (ev): -0.4541 -0.4270 4.8147 4.8584 5.2592 5.2929 5.6859 5.7504 7.3704 7.3927 7.6955 7.7754 8.6294 8.7819 12.3908 12.4904 12.9430 12.9918 19.1855 19.1946 20.9900 20.9979 k = 0.5549 0.1303 0.2937 ( 781 PWs) bands (ev): -0.4419 -0.4136 4.8001 4.8474 5.2823 5.3203 5.7053 5.7750 7.3637 7.3905 7.6974 7.7820 8.6368 8.7970 12.2967 12.4013 12.8997 12.9513 19.2498 19.2566 20.9975 21.0085 k = 0.5579 0.1215 0.2987 ( 781 PWs) bands (ev): -0.4295 -0.3999 4.7843 4.8350 5.3071 5.3492 5.7272 5.8023 7.3567 7.3878 7.6976 7.7852 8.6480 8.8148 12.2003 12.3097 12.8546 12.9089 19.3119 19.3160 21.0082 21.0228 k = 0.5610 0.1127 0.3037 ( 781 PWs) bands (ev): -0.4168 -0.3861 4.7675 4.8212 5.3334 5.3796 5.7515 5.8322 7.3494 7.3848 7.6958 7.7846 8.6633 8.8352 12.1018 12.2159 12.8078 12.8647 19.3707 19.3718 21.0229 21.0414 k = 0.5640 0.1039 0.3087 ( 779 PWs) bands (ev): -0.4039 -0.3721 4.7500 4.8063 5.3612 5.4114 5.7781 5.8647 7.3418 7.3815 7.6920 7.7801 8.6827 8.8582 12.0017 12.1203 12.7596 12.8189 19.4232 19.4253 21.0424 21.0652 k = 0.5671 0.0951 0.3137 ( 779 PWs) bands (ev): -0.3909 -0.3581 4.7317 4.7904 5.3903 5.4445 5.8069 5.8998 7.3342 7.3781 7.6862 7.7715 8.7062 8.8838 11.9001 12.0231 12.7099 12.7716 19.4692 19.4748 21.0672 21.0945 k = 0.5701 0.0863 0.3186 ( 776 PWs) bands (ev): -0.3778 -0.3441 4.7130 4.7738 5.4206 5.4787 5.8378 5.9375 7.3265 7.3745 7.6785 7.7591 8.7335 8.9117 11.7977 11.9250 12.6590 12.7229 19.5094 19.5184 21.0978 21.1298 k = 0.5732 0.0774 0.3236 ( 777 PWs) bands (ev): -0.3649 -0.3302 4.6937 4.7564 5.4519 5.5139 5.8706 5.9777 7.3189 7.3710 7.6689 7.7429 8.7642 8.9418 11.6945 11.8261 12.6070 12.6729 19.5432 19.5555 21.1346 21.1711 k = 0.5762 0.0686 0.3286 ( 777 PWs) bands (ev): -0.3520 -0.3165 4.6741 4.7385 5.4840 5.5498 5.9051 6.0203 7.3114 7.3677 7.6580 7.7236 8.7978 8.9736 11.5911 11.7269 12.5539 12.6218 19.5704 19.5858 21.1777 21.2185 k = 0.5793 0.0598 0.3336 ( 779 PWs) bands (ev): -0.3393 -0.3031 4.6543 4.7201 5.5168 5.5864 5.9411 6.0651 7.3042 7.3646 7.6458 7.7013 8.8338 9.0068 11.4879 11.6279 12.4999 12.5696 19.5911 19.6092 21.2265 21.2714 k = 0.5823 0.0510 0.3385 ( 779 PWs) bands (ev): -0.3267 -0.2899 4.6345 4.7015 5.5500 5.6234 5.9784 6.1121 7.2974 7.3621 7.6328 7.6768 8.8718 9.0410 11.3854 11.5297 12.4452 12.5167 19.6057 19.6259 21.2809 21.3294 k = 0.5854 0.0422 0.3435 ( 781 PWs) bands (ev): -0.3145 -0.2770 4.6145 4.6827 5.5836 5.6607 6.0165 6.1610 7.2912 7.3603 7.6192 7.6503 8.9109 9.0755 11.2841 11.4328 12.3898 12.4628 19.6144 19.6364 21.3398 21.3914 k = 0.5884 0.0334 0.3485 ( 781 PWs) bands (ev): -0.3026 -0.2646 4.5947 4.6638 5.6174 5.6981 6.0551 6.2115 7.2855 7.3594 7.6056 7.6226 8.9506 9.1099 11.1848 11.3379 12.3341 12.4086 19.6180 19.6411 21.4022 21.4565 k = 0.5915 0.0246 0.3535 ( 781 PWs) bands (ev): -0.2911 -0.2527 4.5751 4.6449 5.6510 5.7352 6.0936 6.2632 7.2806 7.3599 7.5924 7.5943 8.9900 9.1432 11.0881 11.2459 12.2782 12.3540 19.6169 19.6407 21.4669 21.5234 k = 0.5945 0.0158 0.3585 ( 779 PWs) bands (ev): -0.2800 -0.2413 4.5558 4.6262 5.6845 5.7721 6.1317 6.3158 7.2766 7.3620 7.5660 7.5798 9.0283 9.1748 10.9949 11.1576 12.2223 12.2992 19.6118 19.6359 21.5329 21.5912 k = 0.5976 0.0070 0.3634 ( 779 PWs) bands (ev): -0.2695 -0.2305 4.5366 4.6075 5.7174 5.8083 6.1683 6.3683 7.2737 7.3664 7.5385 7.5683 9.0645 9.2035 10.9062 11.0742 12.1665 12.2444 19.6033 19.6273 21.5986 21.6583 k = 0.6006-0.0018 0.3684 ( 779 PWs) bands (ev): -0.2595 -0.2203 4.5178 4.5890 5.7497 5.8436 6.2029 6.4199 7.2721 7.3737 7.5128 7.5583 9.0975 9.2284 10.8232 10.9967 12.1110 12.1897 19.5919 19.6154 21.6629 21.7237 k = 0.6037-0.0106 0.3734 ( 775 PWs) bands (ev): -0.2501 -0.2108 4.4995 4.5709 5.7810 5.8779 6.2347 6.4696 7.2721 7.3844 7.4899 7.5502 9.1261 9.2482 10.7473 10.9266 12.0561 12.1354 19.5782 19.6009 21.7246 21.7862 k = 0.6067-0.0194 0.3784 ( 777 PWs) bands (ev): -0.2414 -0.2020 4.4813 4.5528 5.8112 5.9106 6.2626 6.5157 7.2741 7.3992 7.4711 7.5440 9.1489 9.2615 10.6799 10.8652 12.0018 12.0816 19.5625 19.5842 21.7824 21.8447 k = 0.6098-0.0282 0.3834 ( 778 PWs) bands (ev): -0.2334 -0.1941 4.4636 4.5350 5.8401 5.9418 6.2861 6.5566 7.2783 7.4186 7.4580 7.5401 9.1646 9.2674 10.6224 10.8138 11.9485 12.0287 19.5451 19.5657 21.8353 21.8981 k = 0.6128-0.0370 0.3883 ( 774 PWs) bands (ev): -0.2261 -0.1870 4.4463 4.5175 5.8676 5.9712 6.3045 6.5905 7.2852 7.4430 7.4522 7.5392 9.1721 9.2649 10.5768 10.7740 11.8966 11.9769 19.5264 19.5456 21.8826 21.9458 k = 0.6159-0.0458 0.3933 ( 774 PWs) bands (ev): -0.2197 -0.1807 4.4294 4.5003 5.8933 5.9984 6.3173 6.6153 7.2943 7.4554 7.4715 7.5419 9.1704 9.2534 10.5439 10.7462 11.8460 11.9263 19.5066 19.5243 21.9236 21.9870 k = 0.6189-0.0546 0.3983 ( 778 PWs) bands (ev): -0.2141 -0.1754 4.4129 4.4834 5.9169 6.0231 6.3242 6.6298 7.3050 7.4693 7.5004 7.5518 9.1593 9.2329 10.5244 10.7310 11.7971 11.8771 19.4858 19.5019 21.9577 22.0214 k = 0.6220-0.0634 0.4033 ( 780 PWs) bands (ev): -0.2093 -0.1710 4.3968 4.4667 5.9384 6.0452 6.3255 6.6340 7.3167 7.4946 7.5214 7.5771 9.1397 9.2045 10.5183 10.7280 11.7501 11.8297 19.4641 19.4786 21.9849 22.0489 k = 0.6250-0.0722 0.4082 ( 786 PWs) bands (ev): -0.2055 -0.1676 4.3811 4.4502 5.9576 6.0645 6.3213 6.6282 7.3288 7.5304 7.5335 7.6175 9.1130 9.1694 10.5249 10.7364 11.7054 11.7842 19.4417 19.4544 22.0053 22.0695 k = 0.6250-0.0722 0.4082 ( 786 PWs) bands (ev): -0.2055 -0.1676 4.3811 4.4502 5.9576 6.0645 6.3213 6.6282 7.3288 7.5304 7.5335 7.6175 9.1130 9.1694 10.5249 10.7364 11.7054 11.7842 19.4417 19.4544 22.0053 22.0695 k = 0.6198-0.0692 0.4168 ( 784 PWs) bands (ev): -0.2054 -0.1674 4.3818 4.4512 5.9556 6.0623 6.3238 6.6290 7.3210 7.4915 7.5740 7.6273 9.1131 9.1699 10.5211 10.7330 11.7039 11.7860 19.4440 19.4576 22.0066 22.0709 k = 0.6146-0.0662 0.4253 ( 776 PWs) bands (ev): -0.2050 -0.1670 4.3841 4.4542 5.9496 6.0564 6.3310 6.6314 7.3000 7.4530 7.6175 7.6537 9.1134 9.1713 10.5096 10.7227 11.6997 11.7908 19.4512 19.4671 22.0105 22.0748 k = 0.6094-0.0631 0.4338 ( 776 PWs) bands (ev): -0.2045 -0.1663 4.3876 4.4589 5.9397 6.0470 6.3413 6.6347 7.2711 7.4168 7.6624 7.6908 9.1136 9.1734 10.4906 10.7054 11.6937 11.7973 19.4634 19.4824 22.0171 22.0815 k = 0.6042-0.0601 0.4423 ( 776 PWs) bands (ev): -0.2038 -0.1654 4.3925 4.4653 5.9268 6.0356 6.3535 6.6382 7.2386 7.3835 7.7091 7.7341 9.1139 9.1764 10.4646 10.6814 11.6870 11.8046 19.4805 19.5029 22.0264 22.0909 k = 0.5990-0.0571 0.4508 ( 774 PWs) bands (ev): -0.2028 -0.1643 4.3987 4.4736 5.9115 6.0230 6.3662 6.6411 7.2056 7.3537 7.7575 7.7811 9.1144 9.1801 10.4319 10.6509 11.6802 11.8121 19.5025 19.5282 22.0384 22.1030 k = 0.5938-0.0541 0.4593 ( 776 PWs) bands (ev): -0.2017 -0.1629 4.4062 4.4835 5.8946 6.0098 6.3780 6.6422 7.1739 7.3280 7.8069 7.8307 9.1149 9.1844 10.3931 10.6141 11.6734 11.8189 19.5288 19.5576 22.0533 22.1181 k = 0.5885-0.0511 0.4678 ( 772 PWs) bands (ev): -0.2004 -0.1613 4.4147 4.4949 5.8771 5.9969 6.3879 6.6407 7.1449 7.3071 7.8572 7.8824 9.1155 9.1892 10.3488 10.5716 11.6671 11.8250 19.5592 19.5907 22.0713 22.1362 k = 0.5833-0.0481 0.4763 ( 772 PWs) bands (ev): -0.1989 -0.1596 4.4242 4.5076 5.8594 5.9846 6.3949 6.6354 7.1192 7.2911 7.9080 7.9357 9.1161 9.1944 10.2997 10.5237 11.6611 11.8299 19.5931 19.6267 22.0923 22.1574 k = 0.5781-0.0451 0.4848 ( 772 PWs) bands (ev): -0.1974 -0.1577 4.4345 4.5215 5.8423 5.9733 6.3980 6.6259 7.0979 7.2803 7.9593 7.9904 9.1166 9.1997 10.2463 10.4710 11.6553 11.8337 19.6297 19.6650 22.1166 22.1819 k = 0.5729-0.0421 0.4933 ( 772 PWs) bands (ev): -0.1957 -0.1556 4.4454 4.5363 5.8262 5.9635 6.3968 6.6118 7.0811 7.2748 8.0110 8.0463 9.1170 9.2050 10.1894 10.4143 11.6498 11.8363 19.6685 19.7048 22.1442 22.2097 k = 0.5677-0.0391 0.5018 ( 772 PWs) bands (ev): -0.1939 -0.1535 4.4568 4.5519 5.8118 5.9555 6.3910 6.5931 7.0691 7.2740 8.0632 8.1032 9.1171 9.2099 10.1297 10.3540 11.6444 11.8377 19.7086 19.7454 22.1752 22.2410 k = 0.5625-0.0361 0.5103 ( 772 PWs) bands (ev): -0.1921 -0.1513 4.4684 4.5679 5.7993 5.9495 6.3806 6.5703 7.0616 7.2774 8.1160 8.1609 9.1167 9.2139 10.0683 10.2912 11.6391 11.8379 19.7494 19.7861 22.2095 22.2757 k = 0.5573-0.0331 0.5188 ( 768 PWs) bands (ev): -0.1902 -0.1490 4.4802 4.5842 5.7891 5.9459 6.3659 6.5441 7.0581 7.2841 8.1694 8.2193 9.1157 9.2166 10.0061 10.2265 11.6339 11.8371 19.7902 19.8261 22.2473 22.3139 k = 0.5521-0.0301 0.5273 ( 768 PWs) bands (ev): -0.1883 -0.1468 4.4917 4.6003 5.7816 5.9448 6.3475 6.5150 7.0579 7.2933 8.2234 8.2784 9.1135 9.2168 9.9443 10.1609 11.6286 11.8354 19.8299 19.8647 22.2881 22.3552 k = 0.5469-0.0271 0.5358 ( 768 PWs) bands (ev): -0.1864 -0.1446 4.5028 4.6160 5.7770 5.9466 6.3260 6.4838 7.0602 7.3040 8.2781 8.3379 9.1096 9.2135 9.8845 10.0954 11.6234 11.8329 19.8679 19.9011 22.3317 22.3992 k = 0.5417-0.0241 0.5443 ( 769 PWs) bands (ev): -0.1846 -0.1424 4.5133 4.6308 5.7754 5.9511 6.3023 6.4510 7.0643 7.3155 8.3333 8.3979 9.1037 9.2054 9.8283 10.0309 11.6182 11.8297 19.9036 19.9348 22.3774 22.4454 k = 0.5365-0.0210 0.5528 ( 769 PWs) bands (ev): -0.1829 -0.1404 4.5230 4.6446 5.7770 5.9585 6.2772 6.4174 7.0694 7.3271 8.3892 8.4583 9.0948 9.1909 9.7779 9.9689 11.6132 11.8262 19.9363 19.9654 22.4245 22.4929 k = 0.5312-0.0180 0.5613 ( 771 PWs) bands (ev): -0.1813 -0.1385 4.5317 4.6571 5.7816 5.9685 6.2518 6.3834 7.0750 7.3382 8.4455 8.5190 9.0823 9.1683 9.7350 9.9108 11.6084 11.8224 19.9656 19.9924 22.4715 22.5402 k = 0.5260-0.0150 0.5698 ( 774 PWs) bands (ev): -0.1799 -0.1369 4.5393 4.6679 5.7889 5.9809 6.2271 6.3496 7.0804 7.3482 8.5019 8.5799 9.0650 9.1369 9.7009 9.8582 11.6037 11.8185 19.9909 20.0156 22.5170 22.5858 k = 0.5208-0.0120 0.5784 ( 774 PWs) bands (ev): -0.1786 -0.1354 4.5457 4.6770 5.7984 5.9948 6.2045 6.3168 7.0855 7.3570 8.5582 8.6410 9.0420 9.0969 9.6759 9.8128 11.5997 11.8149 20.0119 20.0346 22.5588 22.6276 k = 0.5156-0.0090 0.5869 ( 772 PWs) bands (ev): -0.1776 -0.1341 4.5508 4.6842 5.8090 6.0093 6.1857 6.2860 7.0897 7.3640 8.6132 8.7019 9.0125 9.0507 9.6590 9.7763 11.5963 11.8117 20.0284 20.0495 22.5946 22.6631 k = 0.5104-0.0060 0.5954 ( 772 PWs) bands (ev): -0.1768 -0.1332 4.5544 4.6893 5.8190 6.0223 6.1724 6.2589 7.0928 7.3692 8.6648 8.7624 8.9748 9.0028 9.6484 9.7501 11.5936 11.8092 20.0401 20.0601 22.6219 22.6901 k = 0.5052-0.0030 0.6039 ( 772 PWs) bands (ev): -0.1763 -0.1326 4.5566 4.6924 5.8266 6.0316 6.1655 6.2388 7.0947 7.3723 8.7073 8.8215 8.9290 8.9616 9.6425 9.7349 11.5919 11.8075 20.0472 20.0664 22.6389 22.7067 k = 0.5000-0.0000 0.6124 ( 772 PWs) bands (ev): -0.1761 -0.1324 4.5573 4.6934 5.8295 6.0352 6.1636 6.2310 7.0954 7.3734 8.7261 8.8689 8.8870 8.9418 9.6405 9.7302 11.5912 11.8069 20.0495 20.0685 22.6446 22.7123 k = 0.5000-0.0000 0.6124 ( 772 PWs) bands (ev): -0.1761 -0.1324 4.5573 4.6934 5.8295 6.0352 6.1636 6.2310 7.0954 7.3734 8.7261 8.8689 8.8870 8.9418 9.6405 9.7302 11.5912 11.8069 20.0495 20.0685 22.6446 22.7123 k = 0.5000 0.0060 0.6039 ( 772 PWs) bands (ev): -0.1765 -0.1328 4.5578 4.6939 5.8225 6.0270 6.1664 6.2448 7.0930 7.3701 8.6949 8.7989 8.9456 8.9836 9.6408 9.7346 11.5937 11.8094 20.0495 20.0687 22.6366 22.7049 k = 0.5000 0.0120 0.5954 ( 772 PWs) bands (ev): -0.1777 -0.1341 4.5591 4.6952 5.8033 6.0039 6.1807 6.2769 7.0860 7.3603 8.6312 8.7170 9.0136 9.0573 9.6428 9.7484 11.6012 11.8169 20.0493 20.0692 22.6128 22.6827 k = 0.5000 0.0180 0.5869 ( 772 PWs) bands (ev): -0.1797 -0.1361 4.5615 4.6974 5.7758 5.9712 6.2077 6.3169 7.0742 7.3439 8.5611 8.6354 9.0802 9.1316 9.6490 9.7728 11.6136 11.8292 20.0491 20.0701 22.5736 22.6456 k = 0.5000 0.0241 0.5784 ( 772 PWs) bands (ev): -0.1824 -0.1389 4.5647 4.7006 5.7435 5.9338 6.2432 6.3602 7.0577 7.3210 8.4925 8.5560 9.1360 9.2004 9.6639 9.8098 11.6306 11.8463 20.0488 20.0711 22.5201 22.5943 k = 0.5000 0.0301 0.5698 ( 770 PWs) bands (ev): -0.1860 -0.1425 4.5688 4.7045 5.7088 5.8946 6.2840 6.4049 7.0366 7.2918 8.4282 8.4798 9.1759 9.2576 9.6935 9.8613 11.6522 11.8678 20.0483 20.0723 22.4541 22.5303 k = 0.5000 0.0361 0.5613 ( 774 PWs) bands (ev): -0.1903 -0.1469 4.5736 4.7092 5.6728 5.8548 6.3279 6.4497 7.0107 7.2565 8.3693 8.4076 9.1989 9.2974 9.7424 9.9271 11.6781 11.8936 20.0475 20.0732 22.3779 22.4554 k = 0.5000 0.0421 0.5528 ( 772 PWs) bands (ev): -0.1953 -0.1521 4.5794 4.7148 5.6367 5.8154 6.3740 6.4936 6.9805 7.2158 8.3167 8.3401 9.2066 9.3181 9.8119 10.0062 11.7079 11.9232 20.0464 20.0740 22.2942 22.3725 k = 0.5000 0.0481 0.5443 ( 772 PWs) bands (ev): -0.2011 -0.1581 4.5861 4.7211 5.6010 5.7767 6.4213 6.5354 6.9461 7.1707 8.2701 8.2774 9.2018 9.3228 9.8977 10.0960 11.7414 11.9563 20.0448 20.0743 22.2050 22.2836 k = 0.5000 0.0541 0.5358 ( 772 PWs) bands (ev): -0.2076 -0.1647 4.5936 4.7282 5.5659 5.7390 6.4694 6.5733 6.9085 7.1231 8.2197 8.2294 9.1874 9.3158 9.9950 10.1938 11.7781 11.9927 20.0424 20.0739 22.1124 22.1907 k = 0.5000 0.0601 0.5273 ( 772 PWs) bands (ev): -0.2147 -0.1721 4.6017 4.7359 5.5320 5.7025 6.5180 6.6044 6.8685 7.0757 8.1671 8.1941 9.1658 9.3007 10.0998 10.2975 11.8179 12.0318 20.0391 20.0724 22.0178 22.0956 k = 0.5000 0.0662 0.5188 ( 772 PWs) bands (ev): -0.2226 -0.1802 4.6106 4.7442 5.4992 5.6672 6.5664 6.6237 6.8277 7.0330 8.1195 8.1637 9.1389 9.2801 10.2094 10.4056 11.8605 12.0736 20.0345 20.0696 21.9227 21.9996 k = 0.5000 0.0722 0.5103 ( 774 PWs) bands (ev): -0.2311 -0.1890 4.6202 4.7531 5.4677 5.6333 6.6144 6.6250 6.7865 7.0018 8.0766 8.1376 9.1081 9.2555 10.3222 10.5165 11.9054 12.1176 20.0283 20.0651 21.8282 21.9039 k = 0.5000 0.0782 0.5018 ( 774 PWs) bands (ev): -0.2401 -0.1984 4.6304 4.7625 5.4378 5.6008 6.6048 6.6610 6.7437 6.9893 8.0380 8.1150 9.0746 9.2281 10.4370 10.6296 11.9525 12.1635 20.0202 20.0584 21.7354 21.8097 k = 0.5000 0.0842 0.4933 ( 778 PWs) bands (ev): -0.2498 -0.2085 4.6411 4.7722 5.4093 5.5698 6.5671 6.6815 6.7200 6.9961 8.0033 8.0954 9.0391 9.1985 10.5531 10.7440 12.0014 12.2109 20.0095 20.0489 21.6452 21.7177 k = 0.5000 0.0902 0.4848 ( 778 PWs) bands (ev): -0.2600 -0.2191 4.6524 4.7823 5.3826 5.5404 6.5185 6.6307 6.7606 7.0170 7.9722 8.0782 9.0025 9.1676 10.6698 10.8591 12.0519 12.2598 19.9959 20.0362 21.5587 21.6291 k = 0.5000 0.0962 0.4763 ( 776 PWs) bands (ev): -0.2707 -0.2302 4.6641 4.7925 5.3577 5.5125 6.4638 6.5701 6.8057 7.0458 7.9443 8.0629 8.9654 9.1360 10.7869 10.9745 12.1038 12.3097 19.9789 20.0197 21.4767 21.5446 k = 0.5000 0.1022 0.4678 ( 778 PWs) bands (ev): -0.2818 -0.2419 4.6761 4.8028 5.3345 5.4862 6.4059 6.5068 6.8502 7.0786 7.9190 8.0490 8.9281 9.1038 10.9037 11.0897 12.1567 12.3603 19.9578 19.9985 21.4000 21.4650 k = 0.5000 0.1083 0.4593 ( 778 PWs) bands (ev): -0.2934 -0.2540 4.6885 4.8132 5.3131 5.4614 6.3464 6.4424 6.8936 7.1129 7.8960 8.0362 8.8913 9.0717 11.0201 11.2044 12.2105 12.4116 19.9321 19.9724 21.3295 21.3911 k = 0.5000 0.1143 0.4508 ( 780 PWs) bands (ev): -0.3053 -0.2666 4.7011 4.8234 5.2935 5.4381 6.2863 6.3781 6.9358 7.1474 7.8750 8.0241 8.8554 9.0399 11.1358 11.3183 12.2649 12.4630 19.9014 19.9407 21.2656 21.3235 k = 0.5000 0.1203 0.4423 ( 780 PWs) bands (ev): -0.3175 -0.2795 4.7139 4.8333 5.2758 5.4163 6.2266 6.3147 6.9765 7.1812 7.8557 8.0122 8.8209 9.0088 11.2505 11.4311 12.3197 12.5146 19.8653 19.9031 21.2090 21.2627 k = 0.5000 0.1263 0.4338 ( 776 PWs) bands (ev): -0.3300 -0.2927 4.7268 4.8430 5.2600 5.3960 6.1678 6.2528 7.0158 7.2139 7.8380 8.0005 8.7882 8.9787 11.3642 11.5427 12.3748 12.5661 19.8237 19.8596 21.1598 21.2089 k = 0.5000 0.1323 0.4253 ( 780 PWs) bands (ev): -0.3427 -0.3062 4.7395 4.8518 5.2459 5.3769 6.1104 6.1926 7.0531 7.2445 7.8213 7.9883 8.7575 8.9497 11.4765 11.6526 12.4299 12.6172 19.7766 19.8103 21.1178 21.1621 k = 0.5000 0.1383 0.4168 ( 782 PWs) bands (ev): -0.3555 -0.3199 4.7522 4.8603 5.2335 5.3591 6.0548 6.1345 7.0886 7.2732 7.8056 7.9753 8.7294 8.9221 11.5872 11.7607 12.4846 12.6675 19.7242 19.7556 21.0828 21.1223 k = 0.5000 0.1443 0.4082 ( 782 PWs) bands (ev): -0.3685 -0.3338 4.7648 4.8681 5.2228 5.3424 6.0015 6.0789 7.1222 7.2995 7.7908 7.9615 8.7041 8.8963 11.6964 11.8670 12.5390 12.7172 19.6671 19.6961 21.0543 21.0890 k = 0.5000 0.1504 0.3997 ( 782 PWs) bands (ev): -0.3815 -0.3477 4.7771 4.8750 5.2135 5.3266 5.9507 6.0261 7.1539 7.3234 7.7767 7.9466 8.6820 8.8723 11.8038 11.9711 12.5928 12.7659 19.6057 19.6325 21.0317 21.0617 k = 0.5000 0.1564 0.3912 ( 782 PWs) bands (ev): -0.3944 -0.3617 4.7891 4.8812 5.2056 5.3117 5.9029 5.9762 7.1835 7.3446 7.7632 7.9304 8.6632 8.8502 11.9092 12.0730 12.6458 12.8133 19.5409 19.5656 21.0141 21.0398 k = 0.5000 0.1624 0.3827 ( 782 PWs) bands (ev): -0.4073 -0.3756 4.8007 4.8865 5.1988 5.2974 5.8582 5.9293 7.2110 7.3631 7.7503 7.9129 8.6478 8.8302 12.0124 12.1723 12.6979 12.8595 19.4733 19.4963 21.0008 21.0225 k = 0.5000 0.1684 0.3742 ( 782 PWs) bands (ev): -0.4201 -0.3895 4.8117 4.8908 5.1928 5.2835 5.8171 5.8860 7.2365 7.3789 7.7379 7.8941 8.6360 8.8123 12.1133 12.2689 12.7487 12.9041 19.4037 19.4252 20.9910 21.0091 k = 0.5000 0.1744 0.3657 ( 782 PWs) bands (ev): -0.4326 -0.4032 4.8221 4.8942 5.1876 5.2700 5.7797 5.8460 7.2598 7.3919 7.7260 7.8742 8.6273 8.7965 12.2118 12.3628 12.7982 12.9471 19.3328 19.3532 20.9842 20.9991 k = 0.5000 0.1804 0.3572 ( 780 PWs) bands (ev): -0.4448 -0.4167 4.8320 4.8969 5.1827 5.2566 5.7462 5.8098 7.2810 7.4022 7.7147 7.8532 8.6216 8.7827 12.3078 12.4536 12.8462 12.9882 19.2614 19.2809 20.9797 20.9918 k = 0.5000 0.1864 0.3487 ( 784 PWs) bands (ev): -0.4568 -0.4300 4.8409 4.8986 5.1779 5.2433 5.7167 5.7771 7.2998 7.4098 7.7038 7.8314 8.6187 8.7708 12.4009 12.5412 12.8926 13.0273 19.1900 19.2089 20.9769 20.9867 k = 0.5000 0.1925 0.3402 ( 784 PWs) bands (ev): -0.4684 -0.4429 4.8490 4.8995 5.1731 5.2299 5.6912 5.7482 7.3168 7.4151 7.6936 7.8094 8.6184 8.7609 12.4910 12.6254 12.9372 13.0645 19.1194 19.1377 20.9755 20.9834 k = 0.5000 0.1985 0.3317 ( 782 PWs) bands (ev): -0.4795 -0.4554 4.8563 4.8998 5.1682 5.2166 5.6698 5.7229 7.3317 7.4182 7.6842 7.7872 8.6202 8.7528 12.5781 12.7061 12.9799 13.0994 19.0500 19.0679 20.9751 20.9814 k = 0.5000 0.2045 0.3232 ( 782 PWs) bands (ev): -0.4901 -0.4674 4.8626 4.8993 5.1630 5.2035 5.6522 5.7012 7.3446 7.4192 7.6754 7.7654 8.6237 8.7462 12.6616 12.7828 13.0205 13.1322 18.9825 18.9998 20.9754 20.9805 k = 0.5000 0.2105 0.3147 ( 786 PWs) bands (ev): -0.5003 -0.4790 4.8677 4.8981 5.1575 5.1904 5.6380 5.6828 7.3553 7.4185 7.6673 7.7441 8.6287 8.7409 12.7413 12.8553 13.0590 13.1625 18.9171 18.9340 20.9760 20.9804 k = 0.5000 0.2165 0.3062 ( 780 PWs) bands (ev): -0.5097 -0.4899 4.8719 4.8965 5.1521 5.1782 5.6272 5.6677 7.3641 7.4164 7.6599 7.7239 8.6350 8.7371 12.8174 12.9235 13.0957 13.1908 18.8546 18.8710 20.9770 20.9809 k = 0.5000 0.2225 0.2977 ( 782 PWs) bands (ev): -0.5185 -0.5003 4.8749 4.8943 5.1466 5.1666 5.6191 5.6552 7.3707 7.4130 7.6532 7.7050 8.6418 8.7340 12.8891 12.9869 13.1300 13.2164 18.7952 18.8110 20.9780 20.9816 k = 0.5000 0.2285 0.2892 ( 782 PWs) bands (ev): -0.5267 -0.5100 4.8769 4.8916 5.1412 5.1560 5.6133 5.6452 7.3755 7.4091 7.6472 7.6877 8.6492 8.7317 12.9563 13.0452 13.1622 13.2396 18.7394 18.7544 20.9790 20.9825 k = 0.5000 0.2345 0.2807 ( 778 PWs) bands (ev): -0.5341 -0.5190 4.8779 4.8888 5.1361 5.1467 5.6096 5.6374 7.3783 7.4048 7.6418 7.6724 8.6569 8.7300 13.0189 13.0982 13.1924 13.2605 18.6876 18.7018 20.9801 20.9834 k = 0.5000 0.2406 0.2722 ( 778 PWs) bands (ev): -0.5408 -0.5273 4.8779 4.8856 5.1314 5.1386 5.6074 5.6313 7.3794 7.4003 7.6370 7.6590 8.6647 8.7286 13.0763 13.1450 13.2207 13.2789 18.6402 18.6533 20.9810 20.9843 k = 0.5000 0.2466 0.2637 ( 782 PWs) bands (ev): -0.5467 -0.5348 4.8772 4.8823 5.1270 5.1317 5.6063 5.6266 7.3789 7.3959 7.6325 7.6475 8.6722 8.7274 13.1280 13.1851 13.2473 13.2949 18.5976 18.6095 20.9819 20.9850 k = 0.5000 0.2526 0.2552 ( 782 PWs) bands (ev): -0.5517 -0.5415 4.8759 4.8792 5.1232 5.1262 5.6062 5.6230 7.3775 7.3917 7.6287 7.6383 8.6796 8.7262 13.1741 13.2185 13.2723 13.3086 18.5600 18.5705 20.9828 20.9855 k = 0.5000 0.2586 0.2467 ( 782 PWs) bands (ev): -0.5559 -0.5474 4.8744 4.8762 5.1199 5.1219 5.6067 5.6203 7.3757 7.3878 7.6254 7.6310 8.6865 8.7249 13.2138 13.2453 13.2951 13.3203 18.5278 18.5368 20.9835 20.9859 k = 0.5000 0.2646 0.2381 ( 782 PWs) bands (ev): -0.5592 -0.5524 4.8727 4.8737 5.1171 5.1187 5.6076 5.6182 7.3739 7.3840 7.6226 7.6255 8.6930 8.7234 13.2468 13.2661 13.3148 13.3302 18.5012 18.5086 20.9842 20.9862 k = 0.5000 0.2706 0.2296 ( 782 PWs) bands (ev): -0.5616 -0.5564 4.8712 4.8715 5.1150 5.1163 5.6087 5.6165 7.3725 7.3804 7.6204 7.6216 8.6989 8.7215 13.2725 13.2819 13.3300 13.3388 18.4805 18.4862 20.9848 20.9863 k = 0.5000 0.2766 0.2211 ( 780 PWs) bands (ev): -0.5631 -0.5596 4.8699 4.8701 5.1137 5.1147 5.6099 5.6151 7.3718 7.3773 7.6186 7.6190 8.7042 8.7192 13.2903 13.2934 13.3405 13.3463 18.4659 18.4697 20.9853 20.9863 k = 0.5000 0.2827 0.2126 ( 778 PWs) bands (ev): -0.5636 -0.5619 4.8691 4.8692 5.1131 5.1136 5.6112 5.6138 7.3719 7.3748 7.6175 7.6176 8.7089 8.7164 13.3002 13.3006 13.3474 13.3508 18.4575 18.4594 20.9857 20.9862 k = 0.5000 0.2887 0.2041 ( 778 PWs) bands (ev): -0.5632 -0.5632 4.8688 4.8688 5.1131 5.1131 5.6125 5.6125 7.3729 7.3729 7.6171 7.6171 8.7130 8.7130 13.3032 13.3032 13.3511 13.3511 18.4553 18.4553 20.9860 20.9860 k = 0.5000 0.2887 0.2041 ( 778 PWs) bands (ev): -0.5632 -0.5632 4.8688 4.8688 5.1131 5.1131 5.6125 5.6125 7.3729 7.3729 7.6171 7.6171 8.7130 8.7130 13.3032 13.3032 13.3511 13.3511 18.4553 18.4553 20.9860 20.9860 k = 0.4970 0.2869 0.2141 ( 778 PWs) bands (ev): -0.5636 -0.5618 4.8692 4.8692 5.1131 5.1136 5.6112 5.6138 7.3719 7.3748 7.6176 7.6176 8.7089 8.7165 13.3002 13.3005 13.3474 13.3507 18.4575 18.4595 20.9857 20.9862 k = 0.4939 0.2852 0.2240 ( 780 PWs) bands (ev): -0.5630 -0.5595 4.8700 4.8701 5.1138 5.1147 5.6099 5.6151 7.3718 7.3774 7.6187 7.6190 8.7041 8.7193 13.2905 13.2925 13.3406 13.3458 18.4662 18.4701 20.9853 20.9863 k = 0.4909 0.2834 0.2340 ( 782 PWs) bands (ev): -0.5615 -0.5563 4.8712 4.8716 5.1151 5.1164 5.6086 5.6166 7.3726 7.3805 7.6207 7.6215 8.6986 8.7216 13.2731 13.2793 13.3319 13.3365 18.4812 18.4870 20.9848 20.9863 k = 0.4878 0.2816 0.2440 ( 782 PWs) bands (ev): -0.5590 -0.5521 4.8728 4.8737 5.1174 5.1188 5.6075 5.6183 7.3741 7.3840 7.6233 7.6253 8.6926 8.7235 13.2479 13.2605 13.3218 13.3235 18.5025 18.5100 20.9842 20.9862 k = 0.4848 0.2799 0.2539 ( 784 PWs) bands (ev): -0.5557 -0.5470 4.8745 4.8763 5.1206 5.1218 5.6066 5.6204 7.3763 7.3876 7.6266 7.6304 8.6860 8.7250 13.2151 13.2355 13.3072 13.3098 18.5298 18.5389 20.9835 20.9859 k = 0.4817 0.2781 0.2639 ( 784 PWs) bands (ev): -0.5514 -0.5410 4.8760 4.8791 5.1249 5.1256 5.6061 5.6231 7.3790 7.3909 7.6306 7.6372 8.6789 8.7263 13.1755 13.2040 13.2885 13.2960 18.5629 18.5735 20.9828 20.9855 k = 0.4787 0.2764 0.2738 ( 783 PWs) bands (ev): -0.5462 -0.5341 4.8771 4.8820 5.1303 5.1306 5.6062 5.6266 7.3820 7.3937 7.6354 7.6457 8.6715 8.7275 13.1293 13.1660 13.2676 13.2799 18.6014 18.6133 20.9820 20.9849 k = 0.4756 0.2746 0.2838 ( 781 PWs) bands (ev): -0.5401 -0.5264 4.8774 4.8848 5.1360 5.1378 5.6070 5.6312 7.3852 7.3959 7.6409 7.6560 8.6638 8.7288 13.0771 13.1215 13.2446 13.2615 18.6451 18.6580 20.9812 20.9841 k = 0.4726 0.2728 0.2937 ( 779 PWs) bands (ev): -0.5332 -0.5179 4.8767 4.8871 5.1429 5.1468 5.6089 5.6369 7.3882 7.3971 7.6470 7.6679 8.6561 8.7304 13.0191 13.0708 13.2196 13.2408 18.6934 18.7072 20.9804 20.9833 k = 0.4695 0.2711 0.3037 ( 781 PWs) bands (ev): -0.5256 -0.5087 4.8746 4.8885 5.1511 5.1577 5.6121 5.6441 7.3908 7.3971 7.6536 7.6811 8.6485 8.7324 12.9556 13.0143 13.1923 13.2176 18.7460 18.7604 20.9798 20.9823 k = 0.4665 0.2693 0.3137 ( 784 PWs) bands (ev): -0.5173 -0.4988 4.8711 4.8889 5.1609 5.1705 5.6167 5.6529 7.3929 7.3961 7.6604 7.6953 8.6413 8.7351 12.8871 12.9525 13.1630 13.1921 18.8024 18.8171 20.9793 20.9814 k = 0.4634 0.2676 0.3236 ( 784 PWs) bands (ev): -0.5082 -0.4882 4.8659 4.8880 5.1724 5.1856 5.6230 5.6636 7.3940 7.3945 7.6675 7.7103 8.6349 8.7389 12.8141 12.8858 13.1314 13.1643 18.8620 18.8766 20.9794 20.9807 k = 0.4604 0.2658 0.3336 ( 784 PWs) bands (ev): -0.4985 -0.4769 4.8589 4.8856 5.1858 5.2029 5.6312 5.6764 7.3909 7.3955 7.6745 7.7254 8.6297 8.7438 12.7368 12.8145 13.0978 13.1341 18.9243 18.9385 20.9802 20.9804 k = 0.4573 0.2640 0.3435 ( 784 PWs) bands (ev): -0.4881 -0.4651 4.8503 4.8814 5.2012 5.2223 5.6415 5.6913 7.3868 7.3958 7.6811 7.7401 8.6260 8.7504 12.6555 12.7390 13.0621 13.1017 18.9885 19.0020 20.9808 20.9820 k = 0.4543 0.2623 0.3535 ( 784 PWs) bands (ev): -0.4772 -0.4529 4.8400 4.8756 5.2185 5.2438 5.6539 5.7085 7.3820 7.3954 7.6870 7.7538 8.6244 8.7587 12.5705 12.6596 13.0242 13.0671 19.0540 19.0664 20.9822 20.9852 k = 0.4512 0.2605 0.3634 ( 779 PWs) bands (ev): -0.4659 -0.4401 4.8282 4.8680 5.2380 5.2675 5.6688 5.7283 7.3765 7.3943 7.6920 7.7659 8.6255 8.7693 12.4822 12.5767 12.9846 13.0305 19.1199 19.1309 20.9852 20.9904 k = 0.4482 0.2588 0.3734 ( 781 PWs) bands (ev): -0.4541 -0.4270 4.8147 4.8584 5.2592 5.2929 5.6859 5.7504 7.3704 7.3927 7.6955 7.7754 8.6294 8.7819 12.3908 12.4904 12.9430 12.9918 19.1855 19.1946 20.9900 20.9979 k = 0.4451 0.2570 0.3834 ( 781 PWs) bands (ev): -0.4419 -0.4136 4.8001 4.8474 5.2823 5.3203 5.7053 5.7750 7.3637 7.3905 7.6974 7.7820 8.6368 8.7970 12.2967 12.4013 12.8997 12.9513 19.2498 19.2566 20.9975 21.0085 k = 0.4421 0.2552 0.3933 ( 781 PWs) bands (ev): -0.4295 -0.3999 4.7843 4.8350 5.3071 5.3492 5.7272 5.8023 7.3567 7.3878 7.6976 7.7852 8.6480 8.8148 12.2003 12.3097 12.8546 12.9089 19.3119 19.3160 21.0082 21.0228 k = 0.4390 0.2535 0.4033 ( 781 PWs) bands (ev): -0.4168 -0.3861 4.7675 4.8212 5.3334 5.3796 5.7515 5.8322 7.3494 7.3848 7.6958 7.7846 8.6633 8.8352 12.1018 12.2159 12.8078 12.8647 19.3707 19.3718 21.0229 21.0414 k = 0.4360 0.2517 0.4132 ( 779 PWs) bands (ev): -0.4039 -0.3721 4.7500 4.8063 5.3612 5.4114 5.7781 5.8647 7.3418 7.3815 7.6920 7.7801 8.6827 8.8582 12.0017 12.1203 12.7596 12.8189 19.4232 19.4253 21.0424 21.0652 k = 0.4329 0.2500 0.4232 ( 779 PWs) bands (ev): -0.3909 -0.3581 4.7317 4.7904 5.3903 5.4445 5.8069 5.8998 7.3342 7.3781 7.6862 7.7715 8.7062 8.8838 11.9001 12.0231 12.7099 12.7716 19.4692 19.4748 21.0672 21.0945 k = 0.4299 0.2482 0.4331 ( 776 PWs) bands (ev): -0.3778 -0.3441 4.7130 4.7738 5.4206 5.4787 5.8378 5.9375 7.3265 7.3745 7.6785 7.7591 8.7335 8.9117 11.7977 11.9250 12.6590 12.7229 19.5094 19.5184 21.0978 21.1298 k = 0.4268 0.2464 0.4431 ( 777 PWs) bands (ev): -0.3649 -0.3302 4.6937 4.7564 5.4519 5.5139 5.8706 5.9777 7.3189 7.3710 7.6689 7.7429 8.7642 8.9418 11.6945 11.8261 12.6070 12.6729 19.5432 19.5555 21.1346 21.1711 k = 0.4238 0.2447 0.4531 ( 777 PWs) bands (ev): -0.3520 -0.3165 4.6741 4.7385 5.4840 5.5498 5.9051 6.0203 7.3114 7.3677 7.6580 7.7236 8.7978 8.9736 11.5911 11.7269 12.5539 12.6218 19.5704 19.5858 21.1777 21.2185 k = 0.4207 0.2429 0.4630 ( 779 PWs) bands (ev): -0.3393 -0.3031 4.6543 4.7201 5.5168 5.5864 5.9411 6.0651 7.3042 7.3646 7.6458 7.7013 8.8338 9.0068 11.4879 11.6279 12.4999 12.5696 19.5911 19.6092 21.2265 21.2714 k = 0.4177 0.2411 0.4730 ( 779 PWs) bands (ev): -0.3267 -0.2899 4.6345 4.7015 5.5500 5.6234 5.9784 6.1121 7.2974 7.3621 7.6328 7.6768 8.8718 9.0410 11.3854 11.5297 12.4452 12.5167 19.6057 19.6259 21.2809 21.3294 k = 0.4146 0.2394 0.4829 ( 781 PWs) bands (ev): -0.3145 -0.2770 4.6145 4.6827 5.5836 5.6607 6.0165 6.1610 7.2912 7.3603 7.6192 7.6503 8.9109 9.0755 11.2841 11.4328 12.3898 12.4628 19.6144 19.6364 21.3398 21.3914 k = 0.4116 0.2376 0.4929 ( 781 PWs) bands (ev): -0.3026 -0.2646 4.5947 4.6638 5.6174 5.6981 6.0551 6.2115 7.2855 7.3594 7.6056 7.6226 8.9506 9.1099 11.1848 11.3379 12.3341 12.4086 19.6180 19.6411 21.4022 21.4565 k = 0.4085 0.2359 0.5028 ( 781 PWs) bands (ev): -0.2911 -0.2527 4.5751 4.6449 5.6510 5.7352 6.0936 6.2632 7.2806 7.3599 7.5924 7.5943 8.9900 9.1432 11.0881 11.2459 12.2782 12.3540 19.6169 19.6407 21.4669 21.5234 k = 0.4055 0.2341 0.5128 ( 779 PWs) bands (ev): -0.2800 -0.2413 4.5558 4.6262 5.6845 5.7721 6.1317 6.3158 7.2766 7.3620 7.5660 7.5798 9.0283 9.1748 10.9949 11.1576 12.2223 12.2992 19.6118 19.6359 21.5329 21.5912 k = 0.4024 0.2323 0.5228 ( 779 PWs) bands (ev): -0.2695 -0.2305 4.5366 4.6075 5.7174 5.8083 6.1683 6.3683 7.2737 7.3664 7.5385 7.5683 9.0645 9.2035 10.9062 11.0742 12.1665 12.2444 19.6033 19.6273 21.5986 21.6583 k = 0.3994 0.2306 0.5327 ( 779 PWs) bands (ev): -0.2595 -0.2203 4.5178 4.5890 5.7497 5.8436 6.2029 6.4199 7.2721 7.3737 7.5128 7.5583 9.0975 9.2284 10.8232 10.9967 12.1110 12.1897 19.5919 19.6154 21.6629 21.7237 k = 0.3963 0.2288 0.5427 ( 775 PWs) bands (ev): -0.2501 -0.2108 4.4995 4.5709 5.7810 5.8779 6.2347 6.4696 7.2721 7.3844 7.4899 7.5502 9.1261 9.2482 10.7473 10.9266 12.0561 12.1354 19.5782 19.6009 21.7246 21.7862 k = 0.3933 0.2271 0.5526 ( 777 PWs) bands (ev): -0.2414 -0.2020 4.4813 4.5528 5.8112 5.9106 6.2626 6.5157 7.2741 7.3992 7.4711 7.5440 9.1489 9.2615 10.6799 10.8652 12.0018 12.0816 19.5625 19.5842 21.7824 21.8447 k = 0.3902 0.2253 0.5626 ( 778 PWs) bands (ev): -0.2334 -0.1941 4.4636 4.5350 5.8401 5.9418 6.2861 6.5566 7.2783 7.4186 7.4580 7.5401 9.1646 9.2674 10.6224 10.8138 11.9485 12.0287 19.5451 19.5657 21.8353 21.8981 k = 0.3872 0.2235 0.5725 ( 774 PWs) bands (ev): -0.2261 -0.1870 4.4463 4.5175 5.8676 5.9712 6.3045 6.5905 7.2852 7.4430 7.4522 7.5392 9.1721 9.2649 10.5768 10.7740 11.8966 11.9769 19.5264 19.5456 21.8826 21.9458 k = 0.3841 0.2218 0.5825 ( 774 PWs) bands (ev): -0.2197 -0.1807 4.4294 4.5003 5.8933 5.9984 6.3173 6.6153 7.2943 7.4554 7.4715 7.5419 9.1704 9.2534 10.5439 10.7462 11.8460 11.9263 19.5066 19.5243 21.9236 21.9870 k = 0.3811 0.2200 0.5925 ( 778 PWs) bands (ev): -0.2141 -0.1754 4.4129 4.4834 5.9169 6.0231 6.3242 6.6298 7.3050 7.4693 7.5004 7.5518 9.1593 9.2329 10.5244 10.7310 11.7971 11.8771 19.4858 19.5019 21.9577 22.0214 k = 0.3780 0.2183 0.6024 ( 780 PWs) bands (ev): -0.2093 -0.1710 4.3968 4.4667 5.9384 6.0452 6.3255 6.6340 7.3167 7.4946 7.5214 7.5771 9.1397 9.2045 10.5183 10.7280 11.7501 11.8297 19.4641 19.4786 21.9849 22.0489 k = 0.3750 0.2165 0.6124 ( 786 PWs) bands (ev): -0.2055 -0.1676 4.3811 4.4502 5.9576 6.0645 6.3213 6.6282 7.3288 7.5304 7.5335 7.6175 9.1130 9.1694 10.5249 10.7364 11.7054 11.7842 19.4417 19.4544 22.0053 22.0695 k = 0.6250-0.0722 0.4082 ( 786 PWs) bands (ev): -0.2055 -0.1676 4.3811 4.4502 5.9576 6.0645 6.3213 6.6282 7.3288 7.5304 7.5335 7.6175 9.1130 9.1694 10.5249 10.7364 11.7054 11.7842 19.4417 19.4544 22.0053 22.0695 k = 0.6198-0.0812 0.4082 ( 778 PWs) bands (ev): -0.1999 -0.1628 4.3547 4.4223 5.9887 6.0951 6.3104 6.6104 7.3493 7.5513 7.5996 7.6943 9.0669 9.1084 10.5464 10.7598 11.6320 11.7092 19.4026 19.4123 22.0308 22.0954 k = 0.6146-0.0902 0.4082 ( 774 PWs) bands (ev): -0.1948 -0.1586 4.3281 4.3940 6.0195 6.1251 6.3000 6.5927 7.3681 7.5688 7.6659 7.7683 9.0296 9.0542 10.5669 10.7817 11.5597 11.6352 19.3632 19.3698 22.0490 22.1136 k = 0.6094-0.0992 0.4082 ( 774 PWs) bands (ev): -0.1903 -0.1550 4.3015 4.3653 6.0497 6.1542 6.2906 6.5759 7.3857 7.5861 7.7260 7.8370 9.0033 9.0087 10.5860 10.8017 11.4890 11.5625 19.3234 19.3269 22.0601 22.1244 k = 0.6042-0.1083 0.4082 ( 774 PWs) bands (ev): -0.1861 -0.1519 4.2751 4.3365 6.0793 6.1823 6.2831 6.5611 7.4026 7.6031 7.7767 7.8972 8.9746 8.9898 10.6036 10.8196 11.4200 11.4912 19.2833 19.2839 22.0647 22.1283 k = 0.5990-0.1173 0.4082 ( 774 PWs) bands (ev): -0.1823 -0.1493 4.2489 4.3078 6.1083 6.2093 6.2779 6.5486 7.4186 7.6198 7.8161 7.9459 8.9544 8.9909 10.6194 10.8350 11.3530 11.4215 19.2406 19.2429 22.0633 22.1258 k = 0.5938-0.1263 0.4082 ( 768 PWs) bands (ev): -0.1788 -0.1470 4.2232 4.2793 6.1365 6.2351 6.2753 6.5389 7.4340 7.6362 7.8429 7.9803 8.9505 9.0074 10.6334 10.8477 11.2883 11.3535 19.1973 19.2023 22.0568 22.1178 k = 0.5885-0.1353 0.4082 ( 768 PWs) bands (ev): -0.1757 -0.1452 4.1979 4.2511 6.1635 6.2593 6.2755 6.5319 7.4479 7.6518 7.8574 7.9987 8.9641 9.0388 10.6451 10.8572 11.2263 11.2875 19.1540 19.1616 22.0457 22.1049 k = 0.5833-0.1443 0.4082 ( 772 PWs) bands (ev): -0.1729 -0.1438 4.1732 4.2234 6.1891 6.2787 6.2818 6.5278 7.4602 7.6665 7.8608 8.0013 8.9946 9.0836 10.6544 10.8632 11.1673 11.2236 19.1108 19.1207 22.0308 22.0877 k = 0.5781-0.1534 0.4082 ( 772 PWs) bands (ev): -0.1704 -0.1427 4.1494 4.1965 6.2130 6.2853 6.3025 6.5266 7.4705 7.6800 7.8559 7.9906 9.0400 9.1396 10.6613 10.8650 11.1121 11.1620 19.0682 19.0802 22.0132 22.0676 k = 0.5729-0.1624 0.4082 ( 776 PWs) bands (ev): -0.1681 -0.1420 4.1263 4.1703 6.2348 6.2953 6.3214 6.5279 7.4783 7.6920 7.8454 7.9696 9.0969 9.2042 10.6658 10.8618 11.0613 11.1028 19.0262 19.0400 21.9935 22.0450 k = 0.5677-0.1714 0.4082 ( 776 PWs) bands (ev): -0.1660 -0.1415 4.1045 4.1452 6.2547 6.3086 6.3386 6.5316 7.4831 7.7019 7.8321 7.9418 9.1623 9.2750 10.6677 10.8526 11.0163 11.0463 18.9853 19.0005 21.9724 22.0208 k = 0.5625-0.1804 0.4082 ( 776 PWs) bands (ev): -0.1641 -0.1413 4.0838 4.1213 6.2731 6.3245 6.3542 6.5369 7.4842 7.7086 7.8185 7.9107 9.2332 9.3497 10.6670 10.8365 10.9780 10.9926 18.9456 18.9618 21.9507 21.9957 k = 0.5573-0.1894 0.4082 ( 776 PWs) bands (ev): -0.1624 -0.1413 4.0644 4.0987 6.2909 6.3418 6.3683 6.5434 7.4813 7.7103 7.8067 7.8803 9.3072 9.4264 10.6640 10.8136 10.9419 10.9465 18.9075 18.9244 21.9288 21.9704 k = 0.5521-0.1985 0.4082 ( 776 PWs) bands (ev): -0.1608 -0.1414 4.0464 4.0774 6.3087 6.3595 6.3812 6.5504 7.4745 7.7042 7.7980 7.8548 9.3826 9.5032 10.6587 10.7857 10.8945 10.9201 18.8713 18.8885 21.9075 21.9455 k = 0.5469-0.2075 0.4082 ( 776 PWs) bands (ev): -0.1593 -0.1417 4.0300 4.0578 6.3269 6.3770 6.3929 6.5570 7.4645 7.6880 7.7928 7.8377 9.4579 9.5787 10.6516 10.7556 10.8504 10.8964 18.8374 18.8544 21.8871 21.9214 k = 0.5417-0.2165 0.4082 ( 776 PWs) bands (ev): -0.1580 -0.1422 4.0151 4.0398 6.3455 6.3939 6.4037 6.5628 7.4524 7.6622 7.7911 7.8291 9.5317 9.6514 10.6431 10.7258 10.8098 10.8730 18.8061 18.8226 21.8681 21.8986 k = 0.5365-0.2255 0.4082 ( 778 PWs) bands (ev): -0.1567 -0.1428 4.0020 4.0234 6.3643 6.4101 6.4134 6.5669 7.4397 7.6307 7.7922 7.8263 9.6029 9.7198 10.6337 10.6978 10.7729 10.8489 18.7778 18.7933 21.8508 21.8775 k = 0.5312-0.2345 0.4082 ( 778 PWs) bands (ev): -0.1555 -0.1435 3.9906 4.0090 6.3828 6.4222 6.4257 6.5691 7.4279 7.5967 7.7953 7.8262 9.6706 9.7823 10.6246 10.6728 10.7400 10.8235 18.7528 18.7668 21.8355 21.8584 k = 0.5260-0.2436 0.4082 ( 784 PWs) bands (ev): -0.1544 -0.1444 3.9810 3.9963 6.3999 6.4297 6.4412 6.5686 7.4182 7.5626 7.7996 7.8270 9.7337 9.8371 10.6164 10.6513 10.7113 10.7966 18.7312 18.7435 21.8225 21.8415 k = 0.5208-0.2526 0.4082 ( 784 PWs) bands (ev): -0.1533 -0.1452 3.9735 3.9856 6.4149 6.4359 6.4572 6.5655 7.4120 7.5303 7.8048 7.8278 9.7911 9.8824 10.6105 10.6338 10.6874 10.7690 18.7135 18.7238 21.8119 21.8272 k = 0.5156-0.2616 0.4082 ( 784 PWs) bands (ev): -0.1522 -0.1461 3.9679 3.9770 6.4268 6.4407 6.4740 6.5593 7.4101 7.5005 7.8101 7.8281 9.8416 9.9162 10.6072 10.6205 10.6695 10.7411 18.6999 18.7078 21.8040 21.8154 k = 0.5104-0.2706 0.4082 ( 786 PWs) bands (ev): -0.1511 -0.1471 3.9642 3.9703 6.4354 6.4438 6.4913 6.5502 7.4130 7.4741 7.8151 7.8274 9.8836 9.9369 10.6061 10.6114 10.6595 10.7143 18.6904 18.6958 21.7988 21.8064 k = 0.5052-0.2797 0.4082 ( 790 PWs) bands (ev): -0.1501 -0.1481 3.9626 3.9656 6.4411 6.4450 6.5083 6.5384 7.4208 7.4517 7.8192 7.8255 9.9157 9.9435 10.6054 10.6065 10.6600 10.6901 18.6853 18.6880 21.7964 21.8002 k = 0.5000-0.2887 0.4082 ( 790 PWs) bands (ev): -0.1491 -0.1491 3.9631 3.9631 6.4442 6.4442 6.5242 6.5242 7.4338 7.4338 7.8228 7.8228 9.9362 9.9362 10.6050 10.6050 10.6711 10.6711 18.6845 18.6845 21.7969 21.7969 Writing output data file PdC.save init_run : 2.99s CPU 13.21s WALL ( 1 calls) electrons : 86.24s CPU 90.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.40s CPU 1.41s WALL ( 1 calls) Called by electrons: c_bands : 86.18s CPU 90.09s WALL ( 1 calls) v_of_rho : 0.08s CPU 0.64s WALL ( 1 calls) v_h : 0.03s CPU 0.03s WALL ( 1 calls) v_xc : 0.04s CPU 0.39s WALL ( 1 calls) newd : 0.14s CPU 0.39s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.07s WALL ( 442 calls) cegterg : 63.77s CPU 64.21s WALL ( 442 calls) Called by sum_band: Called by *egterg: h_psi : 32.70s CPU 35.90s WALL ( 7701 calls) s_psi : 1.68s CPU 2.44s WALL ( 7701 calls) g_psi : 0.02s CPU 0.05s WALL ( 6817 calls) cdiaghg : 21.87s CPU 20.79s WALL ( 7259 calls) cegterg:over : 5.66s CPU 4.40s WALL ( 6817 calls) cegterg:upda : 0.07s CPU 0.42s WALL ( 6817 calls) cegterg:last : 0.09s CPU 0.30s WALL ( 1326 calls) Called by h_psi: h_psi:vloc : 27.53s CPU 30.82s WALL ( 7701 calls) h_psi:vnl : 5.15s CPU 5.03s WALL ( 7701 calls) add_vuspsi : 0.53s CPU 1.58s WALL ( 7701 calls) General routines calbec : 4.60s CPU 3.38s WALL ( 7701 calls) fft : 0.41s CPU 1.35s WALL ( 19 calls) ffts : 0.01s CPU 0.05s WALL ( 4 calls) fftw : 26.19s CPU 29.10s WALL ( 400200 calls) interpolate : 0.21s CPU 0.26s WALL ( 4 calls) davcio : 0.03s CPU 1.57s WALL ( 884 calls) Parallel routines fft_scatter : 18.48s CPU 21.05s WALL ( 400223 calls) PWSCF : 1m52.03s CPU 3m 3.54s WALL This run was terminated on: 8:21:39 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=