Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:17: 9 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: ./ZrxFeSix2.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 40 12 791 604 98 Max 49 41 13 792 619 100 Sum 1737 1459 435 28501 21953 3575 bravais-lattice index = 14 lattice parameter (alat) = 10.4124 a.u. unit-cell volume = 458.3594 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.412399 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.768405 celldm(5)= -0.768405 celldm(6)= 0.536811 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.536811 0.843703 0.000000 ) a(3) = ( -0.768405 -0.421851 0.481243 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.636256 1.038976 ) b(2) = ( 0.000000 1.185252 1.038976 ) b(3) = ( 0.000000 0.000000 2.077953 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 381 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 2) = ( 0.0000000 0.0000000 0.0173163), wk = 0.0026247 k( 3) = ( 0.0000000 0.0000000 0.0346326), wk = 0.0026247 k( 4) = ( 0.0000000 0.0000000 0.0519488), wk = 0.0026247 k( 5) = ( 0.0000000 0.0000000 0.0692651), wk = 0.0026247 k( 6) = ( 0.0000000 0.0000000 0.0865814), wk = 0.0026247 k( 7) = ( 0.0000000 0.0000000 0.1038976), wk = 0.0026247 k( 8) = ( 0.0000000 0.0000000 0.1212139), wk = 0.0026247 k( 9) = ( 0.0000000 0.0000000 0.1385302), wk = 0.0026247 k( 10) = ( 0.0000000 0.0000000 0.1558465), wk = 0.0026247 k( 11) = ( 0.0000000 0.0000000 0.1731627), wk = 0.0026247 k( 12) = ( 0.0000000 0.0000000 0.1904790), wk = 0.0026247 k( 13) = ( 0.0000000 0.0000000 0.2077953), wk = 0.0026247 k( 14) = ( 0.0000000 0.0000000 0.2251116), wk = 0.0026247 k( 15) = ( 0.0000000 0.0000000 0.2424278), wk = 0.0026247 k( 16) = ( 0.0000000 0.0000000 0.2597441), wk = 0.0026247 k( 17) = ( 0.0000000 0.0000000 0.2770604), wk = 0.0026247 k( 18) = ( 0.0000000 0.0000000 0.2943767), wk = 0.0026247 k( 19) = ( 0.0000000 0.0000000 0.3116929), wk = 0.0026247 k( 20) = ( 0.0000000 0.0000000 0.3290092), wk = 0.0026247 k( 21) = ( 0.0000000 0.0000000 0.3463255), wk = 0.0026247 k( 22) = ( 0.0000000 0.0000000 0.3636417), wk = 0.0026247 k( 23) = ( 0.0000000 0.0000000 0.3809580), wk = 0.0026247 k( 24) = ( 0.0000000 0.0000000 0.3982743), wk = 0.0026247 k( 25) = ( 0.0000000 0.0000000 0.4155906), wk = 0.0026247 k( 26) = ( 0.0000000 0.0000000 0.4329068), wk = 0.0026247 k( 27) = ( 0.0000000 0.0000000 0.4502231), wk = 0.0026247 k( 28) = ( 0.0000000 0.0000000 0.4675394), wk = 0.0026247 k( 29) = ( 0.0000000 0.0000000 0.4848557), wk = 0.0026247 k( 30) = ( 0.0000000 0.0000000 0.5021719), wk = 0.0026247 k( 31) = ( 0.0000000 0.0000000 0.5194882), wk = 0.0026247 k( 32) = ( 0.0000000 0.0000000 0.5368045), wk = 0.0026247 k( 33) = ( 0.0000000 0.0000000 0.5541208), wk = 0.0026247 k( 34) = ( 0.0000000 0.0000000 0.5714370), wk = 0.0026247 k( 35) = ( 0.0000000 0.0000000 0.5887533), wk = 0.0026247 k( 36) = ( 0.0000000 0.0000000 0.6060696), wk = 0.0026247 k( 37) = ( 0.0000000 0.0000000 0.6233859), wk = 0.0026247 k( 38) = ( 0.0000000 0.0000000 0.6407021), wk = 0.0026247 k( 39) = ( 0.0000000 0.0000000 0.6580184), wk = 0.0026247 k( 40) = ( 0.0000000 0.0000000 0.6753347), wk = 0.0026247 k( 41) = ( 0.0000000 0.0000000 0.6926509), wk = 0.0026247 k( 42) = ( 0.0000000 0.0000000 0.7099672), wk = 0.0026247 k( 43) = ( 0.0000000 0.0000000 0.7272835), wk = 0.0026247 k( 44) = ( 0.0000000 0.0000000 0.7445998), wk = 0.0026247 k( 45) = ( 0.0000000 0.0000000 0.7619160), wk = 0.0026247 k( 46) = ( 0.0000000 0.0000000 0.7792323), wk = 0.0026247 k( 47) = ( 0.0000000 0.0000000 0.7965486), wk = 0.0026247 k( 48) = ( 0.0000000 0.0000000 0.8138649), wk = 0.0026247 k( 49) = ( 0.0000000 0.0000000 0.8311811), wk = 0.0026247 k( 50) = ( 0.0000000 0.0000000 0.8484974), wk = 0.0026247 k( 51) = ( 0.0000000 0.0000000 0.8658137), wk = 0.0026247 k( 52) = ( 0.0000000 0.0000000 0.8831300), wk = 0.0026247 k( 53) = ( 0.0000000 0.0000000 0.9004462), wk = 0.0026247 k( 54) = ( 0.0000000 0.0000000 0.9177625), wk = 0.0026247 k( 55) = ( 0.0000000 0.0000000 0.9350788), wk = 0.0026247 k( 56) = ( 0.0000000 0.0000000 0.9523950), wk = 0.0026247 k( 57) = ( 0.0000000 0.0000000 0.9697113), wk = 0.0026247 k( 58) = ( 0.0000000 0.0000000 0.9870276), wk = 0.0026247 k( 59) = ( 0.0000000 0.0000000 1.0043439), wk = 0.0026247 k( 60) = ( 0.0000000 0.0000000 1.0216602), wk = 0.0026247 k( 61) = ( 0.0000000 0.0000000 1.0389764), wk = 0.0026247 k( 62) = ( 0.0000000 0.0000000 1.0389764), wk = 0.0026247 k( 63) = ( -0.0083721 0.0152499 1.0389764), wk = 0.0026247 k( 64) = ( -0.0167442 0.0304998 1.0389764), wk = 0.0026247 k( 65) = ( -0.0251164 0.0457497 1.0389764), wk = 0.0026247 k( 66) = ( -0.0334885 0.0609996 1.0389764), wk = 0.0026247 k( 67) = ( -0.0418606 0.0762494 1.0389764), wk = 0.0026247 k( 68) = ( -0.0502328 0.0914993 1.0389764), wk = 0.0026247 k( 69) = ( -0.0586049 0.1067492 1.0389764), wk = 0.0026247 k( 70) = ( -0.0669770 0.1219991 1.0389764), wk = 0.0026247 k( 71) = ( -0.0753491 0.1372490 1.0389764), wk = 0.0026247 k( 72) = ( -0.0753491 0.1372490 1.0389764), wk = 0.0026247 k( 73) = ( -0.0812471 0.1479921 1.0267208), wk = 0.0026247 k( 74) = ( -0.0871450 0.1587352 1.0144652), wk = 0.0026247 k( 75) = ( -0.0930429 0.1694783 1.0022096), wk = 0.0026247 k( 76) = ( -0.0989408 0.1802215 0.9899540), wk = 0.0026247 k( 77) = ( -0.1048388 0.1909646 0.9776983), wk = 0.0026247 k( 78) = ( -0.1107367 0.2017077 0.9654427), wk = 0.0026247 k( 79) = ( -0.1166346 0.2124508 0.9531871), wk = 0.0026247 k( 80) = ( -0.1225326 0.2231939 0.9409315), wk = 0.0026247 k( 81) = ( -0.1284305 0.2339371 0.9286759), wk = 0.0026247 k( 82) = ( -0.1343284 0.2446802 0.9164202), wk = 0.0026247 k( 83) = ( -0.1402263 0.2554233 0.9041646), wk = 0.0026247 k( 84) = ( -0.1461243 0.2661664 0.8919090), wk = 0.0026247 k( 85) = ( -0.1520222 0.2769095 0.8796534), wk = 0.0026247 k( 86) = ( -0.1579201 0.2876527 0.8673978), wk = 0.0026247 k( 87) = ( -0.1638181 0.2983958 0.8551422), wk = 0.0026247 k( 88) = ( -0.1697160 0.3091389 0.8428865), wk = 0.0026247 k( 89) = ( -0.1756139 0.3198820 0.8306309), wk = 0.0026247 k( 90) = ( -0.1815119 0.3306251 0.8183753), wk = 0.0026247 k( 91) = ( -0.1874098 0.3413682 0.8061197), wk = 0.0026247 k( 92) = ( -0.1933077 0.3521114 0.7938641), wk = 0.0026247 k( 93) = ( -0.1992056 0.3628545 0.7816085), wk = 0.0026247 k( 94) = ( -0.2051036 0.3735976 0.7693528), wk = 0.0026247 k( 95) = ( -0.2110015 0.3843407 0.7570972), wk = 0.0026247 k( 96) = ( -0.2168994 0.3950838 0.7448416), wk = 0.0026247 k( 97) = ( -0.2227974 0.4058269 0.7325860), wk = 0.0026247 k( 98) = ( -0.2286953 0.4165701 0.7203304), wk = 0.0026247 k( 99) = ( -0.2345932 0.4273132 0.7080748), wk = 0.0026247 k( 100) = ( -0.2404911 0.4380563 0.6958191), wk = 0.0026247 k( 101) = ( -0.2463891 0.4487994 0.6835635), wk = 0.0026247 k( 102) = ( -0.2522870 0.4595426 0.6713079), wk = 0.0026247 k( 103) = ( -0.2581849 0.4702857 0.6590523), wk = 0.0026247 k( 104) = ( -0.2640828 0.4810288 0.6467967), wk = 0.0026247 k( 105) = ( -0.2699808 0.4917719 0.6345410), wk = 0.0026247 k( 106) = ( -0.2758787 0.5025150 0.6222854), wk = 0.0026247 k( 107) = ( -0.2817766 0.5132581 0.6100298), wk = 0.0026247 k( 108) = ( -0.2876746 0.5240013 0.5977742), wk = 0.0026247 k( 109) = ( -0.2876746 0.5240013 0.5977742), wk = 0.0026247 k( 110) = ( -0.2818037 0.5133074 0.5855747), wk = 0.0026247 k( 111) = ( -0.2759328 0.5026135 0.5733752), wk = 0.0026247 k( 112) = ( -0.2700618 0.4919196 0.5611758), wk = 0.0026247 k( 113) = ( -0.2641909 0.4812256 0.5489763), wk = 0.0026247 k( 114) = ( -0.2583200 0.4705317 0.5367768), wk = 0.0026247 k( 115) = ( -0.2524491 0.4598378 0.5245773), wk = 0.0026247 k( 116) = ( -0.2465782 0.4491439 0.5123779), wk = 0.0026247 k( 117) = ( -0.2407073 0.4384500 0.5001784), wk = 0.0026247 k( 118) = ( -0.2348364 0.4277561 0.4879789), wk = 0.0026247 k( 119) = ( -0.2289655 0.4170622 0.4757794), wk = 0.0026247 k( 120) = ( -0.2230946 0.4063683 0.4635800), wk = 0.0026247 k( 121) = ( -0.2172236 0.3956744 0.4513805), wk = 0.0026247 k( 122) = ( -0.2113527 0.3849805 0.4391810), wk = 0.0026247 k( 123) = ( -0.2054818 0.3742866 0.4269816), wk = 0.0026247 k( 124) = ( -0.1996109 0.3635927 0.4147821), wk = 0.0026247 k( 125) = ( -0.1937400 0.3528988 0.4025826), wk = 0.0026247 k( 126) = ( -0.1878691 0.3422049 0.3903832), wk = 0.0026247 k( 127) = ( -0.1819982 0.3315110 0.3781837), wk = 0.0026247 k( 128) = ( -0.1761273 0.3208171 0.3659842), wk = 0.0026247 k( 129) = ( -0.1702564 0.3101232 0.3537847), wk = 0.0026247 k( 130) = ( -0.1643855 0.2994293 0.3415853), wk = 0.0026247 k( 131) = ( -0.1585146 0.2887354 0.3293858), wk = 0.0026247 k( 132) = ( -0.1526436 0.2780415 0.3171863), wk = 0.0026247 k( 133) = ( -0.1467727 0.2673476 0.3049868), wk = 0.0026247 k( 134) = ( -0.1409018 0.2566537 0.2927874), wk = 0.0026247 k( 135) = ( -0.1350309 0.2459598 0.2805879), wk = 0.0026247 k( 136) = ( -0.1291600 0.2352659 0.2683884), wk = 0.0026247 k( 137) = ( -0.1232891 0.2245720 0.2561889), wk = 0.0026247 k( 138) = ( -0.1174182 0.2138781 0.2439895), wk = 0.0026247 k( 139) = ( -0.1115473 0.2031842 0.2317900), wk = 0.0026247 k( 140) = ( -0.1056764 0.1924903 0.2195905), wk = 0.0026247 k( 141) = ( -0.0998055 0.1817964 0.2073910), wk = 0.0026247 k( 142) = ( -0.0939346 0.1711024 0.1951916), wk = 0.0026247 k( 143) = ( -0.0880636 0.1604085 0.1829921), wk = 0.0026247 k( 144) = ( -0.0821927 0.1497146 0.1707926), wk = 0.0026247 k( 145) = ( -0.0763218 0.1390207 0.1585931), wk = 0.0026247 k( 146) = ( -0.0704509 0.1283268 0.1463937), wk = 0.0026247 k( 147) = ( -0.0645800 0.1176329 0.1341942), wk = 0.0026247 k( 148) = ( -0.0587091 0.1069390 0.1219947), wk = 0.0026247 k( 149) = ( -0.0528382 0.0962451 0.1097953), wk = 0.0026247 k( 150) = ( -0.0469673 0.0855512 0.0975958), wk = 0.0026247 k( 151) = ( -0.0410964 0.0748573 0.0853963), wk = 0.0026247 k( 152) = ( -0.0352255 0.0641634 0.0731968), wk = 0.0026247 k( 153) = ( -0.0293546 0.0534695 0.0609974), wk = 0.0026247 k( 154) = ( -0.0234836 0.0427756 0.0487979), wk = 0.0026247 k( 155) = ( -0.0176127 0.0320817 0.0365984), wk = 0.0026247 k( 156) = ( -0.0117418 0.0213878 0.0243989), wk = 0.0026247 k( 157) = ( -0.0058709 0.0106939 0.0121995), wk = 0.0026247 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 160) = ( 0.0151515 0.0083181 -0.0000000), wk = 0.0026247 k( 161) = ( 0.0303030 0.0166362 -0.0000000), wk = 0.0026247 k( 162) = ( 0.0454546 0.0249544 -0.0000000), wk = 0.0026247 k( 163) = ( 0.0606061 0.0332725 -0.0000000), wk = 0.0026247 k( 164) = ( 0.0757576 0.0415906 -0.0000000), wk = 0.0026247 k( 165) = ( 0.0909091 0.0499087 -0.0000000), wk = 0.0026247 k( 166) = ( 0.1060606 0.0582268 -0.0000000), wk = 0.0026247 k( 167) = ( 0.1212121 0.0665450 -0.0000000), wk = 0.0026247 k( 168) = ( 0.1363636 0.0748631 -0.0000000), wk = 0.0026247 k( 169) = ( 0.1515151 0.0831812 -0.0000000), wk = 0.0026247 k( 170) = ( 0.1666667 0.0914993 -0.0000000), wk = 0.0026247 k( 171) = ( 0.1818182 0.0998174 -0.0000000), wk = 0.0026247 k( 172) = ( 0.1969697 0.1081356 -0.0000000), wk = 0.0026247 k( 173) = ( 0.2121212 0.1164537 -0.0000000), wk = 0.0026247 k( 174) = ( 0.2272727 0.1247718 -0.0000000), wk = 0.0026247 k( 175) = ( 0.2424242 0.1330899 -0.0000000), wk = 0.0026247 k( 176) = ( 0.2575758 0.1414080 -0.0000000), wk = 0.0026247 k( 177) = ( 0.2727273 0.1497262 -0.0000000), wk = 0.0026247 k( 178) = ( 0.2878788 0.1580443 -0.0000000), wk = 0.0026247 k( 179) = ( 0.3030303 0.1663624 -0.0000000), wk = 0.0026247 k( 180) = ( 0.3181818 0.1746805 -0.0000000), wk = 0.0026247 k( 181) = ( 0.3333333 0.1829986 -0.0000000), wk = 0.0026247 k( 182) = ( 0.3484849 0.1913168 -0.0000000), wk = 0.0026247 k( 183) = ( 0.3636364 0.1996349 -0.0000000), wk = 0.0026247 k( 184) = ( 0.3787879 0.2079530 -0.0000000), wk = 0.0026247 k( 185) = ( 0.3939394 0.2162711 -0.0000000), wk = 0.0026247 k( 186) = ( 0.4090909 0.2245893 -0.0000000), wk = 0.0026247 k( 187) = ( 0.4242424 0.2329074 -0.0000000), wk = 0.0026247 k( 188) = ( 0.4393939 0.2412255 -0.0000000), wk = 0.0026247 k( 189) = ( 0.4545455 0.2495436 -0.0000000), wk = 0.0026247 k( 190) = ( 0.4696970 0.2578617 -0.0000000), wk = 0.0026247 k( 191) = ( 0.4848485 0.2661799 -0.0000000), wk = 0.0026247 k( 192) = ( 0.5000000 0.2744980 -0.0000000), wk = 0.0026247 k( 193) = ( 0.5000000 0.2744980 -0.0000000), wk = 0.0026247 k( 194) = ( 0.4941021 0.2852411 0.0122556), wk = 0.0026247 k( 195) = ( 0.4882041 0.2959842 0.0245112), wk = 0.0026247 k( 196) = ( 0.4823062 0.3067273 0.0367669), wk = 0.0026247 k( 197) = ( 0.4764083 0.3174704 0.0490225), wk = 0.0026247 k( 198) = ( 0.4705104 0.3282136 0.0612781), wk = 0.0026247 k( 199) = ( 0.4646124 0.3389567 0.0735337), wk = 0.0026247 k( 200) = ( 0.4587145 0.3496998 0.0857893), wk = 0.0026247 k( 201) = ( 0.4528166 0.3604429 0.0980449), wk = 0.0026247 k( 202) = ( 0.4469186 0.3711860 0.1103006), wk = 0.0026247 k( 203) = ( 0.4410207 0.3819292 0.1225562), wk = 0.0026247 k( 204) = ( 0.4351228 0.3926723 0.1348118), wk = 0.0026247 k( 205) = ( 0.4292249 0.4034154 0.1470674), wk = 0.0026247 k( 206) = ( 0.4233269 0.4141585 0.1593230), wk = 0.0026247 k( 207) = ( 0.4174290 0.4249016 0.1715786), wk = 0.0026247 k( 208) = ( 0.4115311 0.4356448 0.1838343), wk = 0.0026247 k( 209) = ( 0.4056331 0.4463879 0.1960899), wk = 0.0026247 k( 210) = ( 0.3997352 0.4571310 0.2083455), wk = 0.0026247 k( 211) = ( 0.3938373 0.4678741 0.2206011), wk = 0.0026247 k( 212) = ( 0.3879394 0.4786172 0.2328567), wk = 0.0026247 k( 213) = ( 0.3820414 0.4893603 0.2451123), wk = 0.0026247 k( 214) = ( 0.3761435 0.5001035 0.2573680), wk = 0.0026247 k( 215) = ( 0.3702456 0.5108466 0.2696236), wk = 0.0026247 k( 216) = ( 0.3643476 0.5215897 0.2818792), wk = 0.0026247 k( 217) = ( 0.3584497 0.5323328 0.2941348), wk = 0.0026247 k( 218) = ( 0.3525518 0.5430759 0.3063904), wk = 0.0026247 k( 219) = ( 0.3466539 0.5538191 0.3186460), wk = 0.0026247 k( 220) = ( 0.3407559 0.5645622 0.3309017), wk = 0.0026247 k( 221) = ( 0.3348580 0.5753053 0.3431573), wk = 0.0026247 k( 222) = ( 0.3289601 0.5860484 0.3554129), wk = 0.0026247 k( 223) = ( 0.3230621 0.5967915 0.3676685), wk = 0.0026247 k( 224) = ( 0.3171642 0.6075347 0.3799241), wk = 0.0026247 k( 225) = ( 0.3112663 0.6182778 0.3921798), wk = 0.0026247 k( 226) = ( 0.3053684 0.6290209 0.4044354), wk = 0.0026247 k( 227) = ( 0.2994704 0.6397640 0.4166910), wk = 0.0026247 k( 228) = ( 0.2935725 0.6505071 0.4289466), wk = 0.0026247 k( 229) = ( 0.2876746 0.6612502 0.4412022), wk = 0.0026247 k( 230) = ( 0.2876746 0.6612502 0.4412022), wk = 0.0026247 k( 231) = ( 0.2716926 0.6574378 0.4455514), wk = 0.0026247 k( 232) = ( 0.2557107 0.6536253 0.4499007), wk = 0.0026247 k( 233) = ( 0.2397288 0.6498128 0.4542499), wk = 0.0026247 k( 234) = ( 0.2237469 0.6460004 0.4585991), wk = 0.0026247 k( 235) = ( 0.2077650 0.6421879 0.4629483), wk = 0.0026247 k( 236) = ( 0.1917831 0.6383754 0.4672976), wk = 0.0026247 k( 237) = ( 0.1758011 0.6345629 0.4716468), wk = 0.0026247 k( 238) = ( 0.1598192 0.6307505 0.4759960), wk = 0.0026247 k( 239) = ( 0.1438373 0.6269380 0.4803452), wk = 0.0026247 k( 240) = ( 0.1278554 0.6231255 0.4846944), wk = 0.0026247 k( 241) = ( 0.1118734 0.6193131 0.4890437), wk = 0.0026247 k( 242) = ( 0.0958915 0.6155006 0.4933929), wk = 0.0026247 k( 243) = ( 0.0799096 0.6116881 0.4977421), wk = 0.0026247 k( 244) = ( 0.0639277 0.6078756 0.5020913), wk = 0.0026247 k( 245) = ( 0.0479458 0.6040632 0.5064405), wk = 0.0026247 k( 246) = ( 0.0319638 0.6002507 0.5107898), wk = 0.0026247 k( 247) = ( 0.0159819 0.5964382 0.5151390), wk = 0.0026247 k( 248) = ( 0.0000000 0.5926258 0.5194882), wk = 0.0026247 k( 249) = ( 0.0000000 0.5926258 0.5194882), wk = 0.0026247 k( 250) = ( 0.0059524 0.5817835 0.5318570), wk = 0.0026247 k( 251) = ( 0.0119048 0.5709411 0.5442257), wk = 0.0026247 k( 252) = ( 0.0178571 0.5600988 0.5565945), wk = 0.0026247 k( 253) = ( 0.0238095 0.5492565 0.5689633), wk = 0.0026247 k( 254) = ( 0.0297619 0.5384142 0.5813320), wk = 0.0026247 k( 255) = ( 0.0357143 0.5275719 0.5937008), wk = 0.0026247 k( 256) = ( 0.0416667 0.5167296 0.6060696), wk = 0.0026247 k( 257) = ( 0.0476191 0.5058873 0.6184383), wk = 0.0026247 k( 258) = ( 0.0535714 0.4950450 0.6308071), wk = 0.0026247 k( 259) = ( 0.0595238 0.4842027 0.6431759), wk = 0.0026247 k( 260) = ( 0.0654762 0.4733604 0.6555446), wk = 0.0026247 k( 261) = ( 0.0714286 0.4625181 0.6679134), wk = 0.0026247 k( 262) = ( 0.0773810 0.4516758 0.6802822), wk = 0.0026247 k( 263) = ( 0.0833333 0.4408335 0.6926509), wk = 0.0026247 k( 264) = ( 0.0892857 0.4299912 0.7050197), wk = 0.0026247 k( 265) = ( 0.0952381 0.4191489 0.7173885), wk = 0.0026247 k( 266) = ( 0.1011905 0.4083066 0.7297573), wk = 0.0026247 k( 267) = ( 0.1071429 0.3974643 0.7421260), wk = 0.0026247 k( 268) = ( 0.1130952 0.3866220 0.7544948), wk = 0.0026247 k( 269) = ( 0.1190476 0.3757797 0.7668635), wk = 0.0026247 k( 270) = ( 0.1250000 0.3649374 0.7792323), wk = 0.0026247 k( 271) = ( 0.1309524 0.3540951 0.7916011), wk = 0.0026247 k( 272) = ( 0.1369048 0.3432528 0.8039698), wk = 0.0026247 k( 273) = ( 0.1428571 0.3324105 0.8163386), wk = 0.0026247 k( 274) = ( 0.1488095 0.3215682 0.8287074), wk = 0.0026247 k( 275) = ( 0.1547619 0.3107259 0.8410761), wk = 0.0026247 k( 276) = ( 0.1607143 0.2998835 0.8534449), wk = 0.0026247 k( 277) = ( 0.1666667 0.2890412 0.8658137), wk = 0.0026247 k( 278) = ( 0.1726190 0.2781989 0.8781825), wk = 0.0026247 k( 279) = ( 0.1785714 0.2673566 0.8905512), wk = 0.0026247 k( 280) = ( 0.1845238 0.2565143 0.9029200), wk = 0.0026247 k( 281) = ( 0.1904762 0.2456720 0.9152887), wk = 0.0026247 k( 282) = ( 0.1964286 0.2348297 0.9276575), wk = 0.0026247 k( 283) = ( 0.2023810 0.2239874 0.9400263), wk = 0.0026247 k( 284) = ( 0.2083333 0.2131451 0.9523950), wk = 0.0026247 k( 285) = ( 0.2142857 0.2023028 0.9647638), wk = 0.0026247 k( 286) = ( 0.2202381 0.1914605 0.9771326), wk = 0.0026247 k( 287) = ( 0.2261905 0.1806182 0.9895014), wk = 0.0026247 k( 288) = ( 0.2321429 0.1697759 1.0018701), wk = 0.0026247 k( 289) = ( 0.2380952 0.1589336 1.0142389), wk = 0.0026247 k( 290) = ( 0.2440476 0.1480913 1.0266077), wk = 0.0026247 k( 291) = ( 0.2500000 0.1372490 1.0389764), wk = 0.0026247 k( 292) = ( 0.2500000 0.1372490 1.0389764), wk = 0.0026247 k( 293) = ( 0.2631579 0.1444726 1.0307358), wk = 0.0026247 k( 294) = ( 0.2763158 0.1516962 1.0224952), wk = 0.0026247 k( 295) = ( 0.2894737 0.1589199 1.0142545), wk = 0.0026247 k( 296) = ( 0.3026316 0.1661435 1.0060139), wk = 0.0026247 k( 297) = ( 0.3157895 0.1733671 0.9977733), wk = 0.0026247 k( 298) = ( 0.3289474 0.1805908 0.9895327), wk = 0.0026247 k( 299) = ( 0.3421053 0.1878144 0.9812920), wk = 0.0026247 k( 300) = ( 0.3552632 0.1950380 0.9730514), wk = 0.0026247 k( 301) = ( 0.3684211 0.2022617 0.9648108), wk = 0.0026247 k( 302) = ( 0.3815789 0.2094853 0.9565701), wk = 0.0026247 k( 303) = ( 0.3947368 0.2167089 0.9483295), wk = 0.0026247 k( 304) = ( 0.4078947 0.2239326 0.9400889), wk = 0.0026247 k( 305) = ( 0.4210526 0.2311562 0.9318482), wk = 0.0026247 k( 306) = ( 0.4342105 0.2383798 0.9236076), wk = 0.0026247 k( 307) = ( 0.4473684 0.2456034 0.9153670), wk = 0.0026247 k( 308) = ( 0.4605263 0.2528271 0.9071264), wk = 0.0026247 k( 309) = ( 0.4736842 0.2600507 0.8988857), wk = 0.0026247 k( 310) = ( 0.4868421 0.2672743 0.8906451), wk = 0.0026247 k( 311) = ( 0.5000000 0.2744980 0.8824045), wk = 0.0026247 k( 312) = ( 0.5000000 0.2744980 0.8824045), wk = 0.0026247 k( 313) = ( 0.5000000 0.2744980 0.8651024), wk = 0.0026247 k( 314) = ( 0.5000000 0.2744980 0.8478004), wk = 0.0026247 k( 315) = ( 0.5000000 0.2744980 0.8304983), wk = 0.0026247 k( 316) = ( 0.5000000 0.2744980 0.8131963), wk = 0.0026247 k( 317) = ( 0.5000000 0.2744980 0.7958942), wk = 0.0026247 k( 318) = ( 0.5000000 0.2744980 0.7785922), wk = 0.0026247 k( 319) = ( 0.5000000 0.2744980 0.7612901), wk = 0.0026247 k( 320) = ( 0.5000000 0.2744980 0.7439881), wk = 0.0026247 k( 321) = ( 0.5000000 0.2744980 0.7266860), wk = 0.0026247 k( 322) = ( 0.5000000 0.2744980 0.7093840), wk = 0.0026247 k( 323) = ( 0.5000000 0.2744980 0.6920819), wk = 0.0026247 k( 324) = ( 0.5000000 0.2744980 0.6747799), wk = 0.0026247 k( 325) = ( 0.5000000 0.2744980 0.6574778), wk = 0.0026247 k( 326) = ( 0.5000000 0.2744980 0.6401758), wk = 0.0026247 k( 327) = ( 0.5000000 0.2744980 0.6228737), wk = 0.0026247 k( 328) = ( 0.5000000 0.2744980 0.6055717), wk = 0.0026247 k( 329) = ( 0.5000000 0.2744980 0.5882696), wk = 0.0026247 k( 330) = ( 0.5000000 0.2744980 0.5709676), wk = 0.0026247 k( 331) = ( 0.5000000 0.2744980 0.5536655), wk = 0.0026247 k( 332) = ( 0.5000000 0.2744980 0.5363635), wk = 0.0026247 k( 333) = ( 0.5000000 0.2744980 0.5190614), wk = 0.0026247 k( 334) = ( 0.5000000 0.2744980 0.5017594), wk = 0.0026247 k( 335) = ( 0.5000000 0.2744980 0.4844574), wk = 0.0026247 k( 336) = ( 0.5000000 0.2744980 0.4671553), wk = 0.0026247 k( 337) = ( 0.5000000 0.2744980 0.4498532), wk = 0.0026247 k( 338) = ( 0.5000000 0.2744980 0.4325512), wk = 0.0026247 k( 339) = ( 0.5000000 0.2744980 0.4152492), wk = 0.0026247 k( 340) = ( 0.5000000 0.2744980 0.3979471), wk = 0.0026247 k( 341) = ( 0.5000000 0.2744980 0.3806451), wk = 0.0026247 k( 342) = ( 0.5000000 0.2744980 0.3633430), wk = 0.0026247 k( 343) = ( 0.5000000 0.2744980 0.3460410), wk = 0.0026247 k( 344) = ( 0.5000000 0.2744980 0.3287389), wk = 0.0026247 k( 345) = ( 0.5000000 0.2744980 0.3114369), wk = 0.0026247 k( 346) = ( 0.5000000 0.2744980 0.2941348), wk = 0.0026247 k( 347) = ( 0.5000000 0.2744980 0.2768328), wk = 0.0026247 k( 348) = ( 0.5000000 0.2744980 0.2595307), wk = 0.0026247 k( 349) = ( 0.5000000 0.2744980 0.2422287), wk = 0.0026247 k( 350) = ( 0.5000000 0.2744980 0.2249266), wk = 0.0026247 k( 351) = ( 0.5000000 0.2744980 0.2076246), wk = 0.0026247 k( 352) = ( 0.5000000 0.2744980 0.1903225), wk = 0.0026247 k( 353) = ( 0.5000000 0.2744980 0.1730205), wk = 0.0026247 k( 354) = ( 0.5000000 0.2744980 0.1557184), wk = 0.0026247 k( 355) = ( 0.5000000 0.2744980 0.1384164), wk = 0.0026247 k( 356) = ( 0.5000000 0.2744980 0.1211143), wk = 0.0026247 k( 357) = ( 0.5000000 0.2744980 0.1038123), wk = 0.0026247 k( 358) = ( 0.5000000 0.2744980 0.0865102), wk = 0.0026247 k( 359) = ( 0.5000000 0.2744980 0.0692082), wk = 0.0026247 k( 360) = ( 0.5000000 0.2744980 0.0519061), wk = 0.0026247 k( 361) = ( 0.5000000 0.2744980 0.0346041), wk = 0.0026247 k( 362) = ( 0.5000000 0.2744980 0.0173021), wk = 0.0026247 k( 363) = ( 0.5000000 0.2744980 -0.0000000), wk = 0.0026247 k( 364) = ( 0.0000000 0.0000000 1.0389764), wk = 0.0026247 k( 365) = ( 0.0147059 0.0080735 1.0389764), wk = 0.0026247 k( 366) = ( 0.0294118 0.0161469 1.0389764), wk = 0.0026247 k( 367) = ( 0.0441177 0.0242204 1.0389764), wk = 0.0026247 k( 368) = ( 0.0588235 0.0322939 1.0389764), wk = 0.0026247 k( 369) = ( 0.0735294 0.0403673 1.0389764), wk = 0.0026247 k( 370) = ( 0.0882353 0.0484408 1.0389764), wk = 0.0026247 k( 371) = ( 0.1029412 0.0565143 1.0389764), wk = 0.0026247 k( 372) = ( 0.1176471 0.0645878 1.0389764), wk = 0.0026247 k( 373) = ( 0.1323529 0.0726612 1.0389764), wk = 0.0026247 k( 374) = ( 0.1470588 0.0807347 1.0389764), wk = 0.0026247 k( 375) = ( 0.1617647 0.0888082 1.0389764), wk = 0.0026247 k( 376) = ( 0.1764706 0.0968816 1.0389764), wk = 0.0026247 k( 377) = ( 0.1911765 0.1049551 1.0389764), wk = 0.0026247 k( 378) = ( 0.2058823 0.1130286 1.0389764), wk = 0.0026247 k( 379) = ( 0.2205882 0.1211020 1.0389764), wk = 0.0026247 k( 380) = ( 0.2352941 0.1291755 1.0389764), wk = 0.0026247 k( 381) = ( 0.2500000 0.1372490 1.0389764), wk = 0.0026247 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 2) = ( 0.0000000 0.0000000 0.0083333), wk = 0.0026247 k( 3) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0026247 k( 4) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0026247 k( 5) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0026247 k( 6) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0026247 k( 7) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0026247 k( 8) = ( 0.0000000 0.0000000 0.0583333), wk = 0.0026247 k( 9) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0026247 k( 10) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0026247 k( 11) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0026247 k( 12) = ( 0.0000000 0.0000000 0.0916667), wk = 0.0026247 k( 13) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0026247 k( 14) = ( 0.0000000 0.0000000 0.1083333), wk = 0.0026247 k( 15) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0026247 k( 16) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0026247 k( 17) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0026247 k( 18) = ( 0.0000000 0.0000000 0.1416667), wk = 0.0026247 k( 19) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0026247 k( 20) = ( 0.0000000 0.0000000 0.1583333), wk = 0.0026247 k( 21) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0026247 k( 22) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0026247 k( 23) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0026247 k( 24) = ( 0.0000000 0.0000000 0.1916667), wk = 0.0026247 k( 25) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0026247 k( 26) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0026247 k( 27) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0026247 k( 28) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0026247 k( 29) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0026247 k( 30) = ( 0.0000000 0.0000000 0.2416667), wk = 0.0026247 k( 31) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0026247 k( 32) = ( 0.0000000 0.0000000 0.2583333), wk = 0.0026247 k( 33) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0026247 k( 34) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0026247 k( 35) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0026247 k( 36) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0026247 k( 37) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0026247 k( 38) = ( 0.0000000 0.0000000 0.3083333), wk = 0.0026247 k( 39) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0026247 k( 40) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0026247 k( 41) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0026247 k( 42) = ( 0.0000000 0.0000000 0.3416667), wk = 0.0026247 k( 43) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0026247 k( 44) = ( 0.0000000 0.0000000 0.3583333), wk = 0.0026247 k( 45) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0026247 k( 46) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0026247 k( 47) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0026247 k( 48) = ( 0.0000000 0.0000000 0.3916667), wk = 0.0026247 k( 49) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0026247 k( 50) = ( 0.0000000 0.0000000 0.4083333), wk = 0.0026247 k( 51) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0026247 k( 52) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0026247 k( 53) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0026247 k( 54) = ( 0.0000000 0.0000000 0.4416667), wk = 0.0026247 k( 55) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0026247 k( 56) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0026247 k( 57) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0026247 k( 58) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0026247 k( 59) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0026247 k( 60) = ( 0.0000000 0.0000000 0.4916667), wk = 0.0026247 k( 61) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026247 k( 62) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026247 k( 63) = ( -0.0083721 0.0083721 0.5000000), wk = 0.0026247 k( 64) = ( -0.0167442 0.0167443 0.5000000), wk = 0.0026247 k( 65) = ( -0.0251164 0.0251164 0.5000000), wk = 0.0026247 k( 66) = ( -0.0334885 0.0334885 0.5000000), wk = 0.0026247 k( 67) = ( -0.0418606 0.0418606 0.5000000), wk = 0.0026247 k( 68) = ( -0.0502328 0.0502328 0.5000000), wk = 0.0026247 k( 69) = ( -0.0586049 0.0586049 0.5000000), wk = 0.0026247 k( 70) = ( -0.0669770 0.0669770 0.5000000), wk = 0.0026247 k( 71) = ( -0.0753491 0.0753491 0.5000000), wk = 0.0026247 k( 72) = ( -0.0753491 0.0753491 0.5000000), wk = 0.0026247 k( 73) = ( -0.0812471 0.0812471 0.4941021), wk = 0.0026247 k( 74) = ( -0.0871450 0.0871450 0.4882041), wk = 0.0026247 k( 75) = ( -0.0930429 0.0930429 0.4823062), wk = 0.0026247 k( 76) = ( -0.0989408 0.0989409 0.4764083), wk = 0.0026247 k( 77) = ( -0.1048388 0.1048388 0.4705104), wk = 0.0026247 k( 78) = ( -0.1107367 0.1107367 0.4646124), wk = 0.0026247 k( 79) = ( -0.1166346 0.1166346 0.4587145), wk = 0.0026247 k( 80) = ( -0.1225326 0.1225326 0.4528166), wk = 0.0026247 k( 81) = ( -0.1284305 0.1284305 0.4469186), wk = 0.0026247 k( 82) = ( -0.1343284 0.1343284 0.4410207), wk = 0.0026247 k( 83) = ( -0.1402263 0.1402263 0.4351228), wk = 0.0026247 k( 84) = ( -0.1461243 0.1461243 0.4292249), wk = 0.0026247 k( 85) = ( -0.1520222 0.1520222 0.4233269), wk = 0.0026247 k( 86) = ( -0.1579201 0.1579201 0.4174290), wk = 0.0026247 k( 87) = ( -0.1638181 0.1638181 0.4115311), wk = 0.0026247 k( 88) = ( -0.1697160 0.1697160 0.4056331), wk = 0.0026247 k( 89) = ( -0.1756139 0.1756139 0.3997352), wk = 0.0026247 k( 90) = ( -0.1815119 0.1815119 0.3938373), wk = 0.0026247 k( 91) = ( -0.1874098 0.1874098 0.3879394), wk = 0.0026247 k( 92) = ( -0.1933077 0.1933077 0.3820414), wk = 0.0026247 k( 93) = ( -0.1992056 0.1992056 0.3761435), wk = 0.0026247 k( 94) = ( -0.2051036 0.2051036 0.3702456), wk = 0.0026247 k( 95) = ( -0.2110015 0.2110015 0.3643476), wk = 0.0026247 k( 96) = ( -0.2168994 0.2168994 0.3584497), wk = 0.0026247 k( 97) = ( -0.2227974 0.2227974 0.3525518), wk = 0.0026247 k( 98) = ( -0.2286953 0.2286953 0.3466539), wk = 0.0026247 k( 99) = ( -0.2345932 0.2345932 0.3407559), wk = 0.0026247 k( 100) = ( -0.2404911 0.2404911 0.3348580), wk = 0.0026247 k( 101) = ( -0.2463891 0.2463891 0.3289601), wk = 0.0026247 k( 102) = ( -0.2522870 0.2522870 0.3230621), wk = 0.0026247 k( 103) = ( -0.2581849 0.2581849 0.3171642), wk = 0.0026247 k( 104) = ( -0.2640828 0.2640828 0.3112663), wk = 0.0026247 k( 105) = ( -0.2699808 0.2699808 0.3053684), wk = 0.0026247 k( 106) = ( -0.2758787 0.2758787 0.2994704), wk = 0.0026247 k( 107) = ( -0.2817766 0.2817766 0.2935725), wk = 0.0026247 k( 108) = ( -0.2876746 0.2876746 0.2876746), wk = 0.0026247 k( 109) = ( -0.2876746 0.2876746 0.2876746), wk = 0.0026247 k( 110) = ( -0.2818037 0.2818037 0.2818037), wk = 0.0026247 k( 111) = ( -0.2759328 0.2759328 0.2759327), wk = 0.0026247 k( 112) = ( -0.2700618 0.2700618 0.2700618), wk = 0.0026247 k( 113) = ( -0.2641909 0.2641909 0.2641909), wk = 0.0026247 k( 114) = ( -0.2583200 0.2583200 0.2583200), wk = 0.0026247 k( 115) = ( -0.2524491 0.2524491 0.2524491), wk = 0.0026247 k( 116) = ( -0.2465782 0.2465782 0.2465782), wk = 0.0026247 k( 117) = ( -0.2407073 0.2407073 0.2407073), wk = 0.0026247 k( 118) = ( -0.2348364 0.2348364 0.2348364), wk = 0.0026247 k( 119) = ( -0.2289655 0.2289655 0.2289655), wk = 0.0026247 k( 120) = ( -0.2230946 0.2230946 0.2230946), wk = 0.0026247 k( 121) = ( -0.2172236 0.2172237 0.2172236), wk = 0.0026247 k( 122) = ( -0.2113527 0.2113527 0.2113527), wk = 0.0026247 k( 123) = ( -0.2054818 0.2054818 0.2054818), wk = 0.0026247 k( 124) = ( -0.1996109 0.1996109 0.1996109), wk = 0.0026247 k( 125) = ( -0.1937400 0.1937400 0.1937400), wk = 0.0026247 k( 126) = ( -0.1878691 0.1878691 0.1878691), wk = 0.0026247 k( 127) = ( -0.1819982 0.1819982 0.1819982), wk = 0.0026247 k( 128) = ( -0.1761273 0.1761273 0.1761273), wk = 0.0026247 k( 129) = ( -0.1702564 0.1702564 0.1702564), wk = 0.0026247 k( 130) = ( -0.1643855 0.1643855 0.1643855), wk = 0.0026247 k( 131) = ( -0.1585146 0.1585146 0.1585146), wk = 0.0026247 k( 132) = ( -0.1526436 0.1526436 0.1526436), wk = 0.0026247 k( 133) = ( -0.1467727 0.1467727 0.1467727), wk = 0.0026247 k( 134) = ( -0.1409018 0.1409018 0.1409018), wk = 0.0026247 k( 135) = ( -0.1350309 0.1350309 0.1350309), wk = 0.0026247 k( 136) = ( -0.1291600 0.1291600 0.1291600), wk = 0.0026247 k( 137) = ( -0.1232891 0.1232891 0.1232891), wk = 0.0026247 k( 138) = ( -0.1174182 0.1174182 0.1174182), wk = 0.0026247 k( 139) = ( -0.1115473 0.1115473 0.1115473), wk = 0.0026247 k( 140) = ( -0.1056764 0.1056764 0.1056764), wk = 0.0026247 k( 141) = ( -0.0998055 0.0998055 0.0998055), wk = 0.0026247 k( 142) = ( -0.0939346 0.0939346 0.0939346), wk = 0.0026247 k( 143) = ( -0.0880636 0.0880636 0.0880636), wk = 0.0026247 k( 144) = ( -0.0821927 0.0821927 0.0821927), wk = 0.0026247 k( 145) = ( -0.0763218 0.0763218 0.0763218), wk = 0.0026247 k( 146) = ( -0.0704509 0.0704509 0.0704509), wk = 0.0026247 k( 147) = ( -0.0645800 0.0645800 0.0645800), wk = 0.0026247 k( 148) = ( -0.0587091 0.0587091 0.0587091), wk = 0.0026247 k( 149) = ( -0.0528382 0.0528382 0.0528382), wk = 0.0026247 k( 150) = ( -0.0469673 0.0469673 0.0469673), wk = 0.0026247 k( 151) = ( -0.0410964 0.0410964 0.0410964), wk = 0.0026247 k( 152) = ( -0.0352255 0.0352255 0.0352255), wk = 0.0026247 k( 153) = ( -0.0293546 0.0293546 0.0293546), wk = 0.0026247 k( 154) = ( -0.0234836 0.0234836 0.0234836), wk = 0.0026247 k( 155) = ( -0.0176127 0.0176127 0.0176127), wk = 0.0026247 k( 156) = ( -0.0117418 0.0117418 0.0117418), wk = 0.0026247 k( 157) = ( -0.0058709 0.0058709 0.0058709), wk = 0.0026247 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 160) = ( 0.0151515 0.0151515 -0.0151515), wk = 0.0026247 k( 161) = ( 0.0303030 0.0303030 -0.0303030), wk = 0.0026247 k( 162) = ( 0.0454546 0.0454546 -0.0454545), wk = 0.0026247 k( 163) = ( 0.0606061 0.0606061 -0.0606061), wk = 0.0026247 k( 164) = ( 0.0757576 0.0757576 -0.0757576), wk = 0.0026247 k( 165) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0026247 k( 166) = ( 0.1060606 0.1060606 -0.1060606), wk = 0.0026247 k( 167) = ( 0.1212121 0.1212121 -0.1212121), wk = 0.0026247 k( 168) = ( 0.1363636 0.1363636 -0.1363636), wk = 0.0026247 k( 169) = ( 0.1515151 0.1515151 -0.1515151), wk = 0.0026247 k( 170) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0026247 k( 171) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0026247 k( 172) = ( 0.1969697 0.1969697 -0.1969697), wk = 0.0026247 k( 173) = ( 0.2121212 0.2121212 -0.2121212), wk = 0.0026247 k( 174) = ( 0.2272727 0.2272727 -0.2272727), wk = 0.0026247 k( 175) = ( 0.2424242 0.2424242 -0.2424242), wk = 0.0026247 k( 176) = ( 0.2575758 0.2575758 -0.2575758), wk = 0.0026247 k( 177) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0026247 k( 178) = ( 0.2878788 0.2878788 -0.2878788), wk = 0.0026247 k( 179) = ( 0.3030303 0.3030303 -0.3030303), wk = 0.0026247 k( 180) = ( 0.3181818 0.3181818 -0.3181818), wk = 0.0026247 k( 181) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0026247 k( 182) = ( 0.3484849 0.3484849 -0.3484848), wk = 0.0026247 k( 183) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0026247 k( 184) = ( 0.3787879 0.3787879 -0.3787879), wk = 0.0026247 k( 185) = ( 0.3939394 0.3939394 -0.3939394), wk = 0.0026247 k( 186) = ( 0.4090909 0.4090909 -0.4090909), wk = 0.0026247 k( 187) = ( 0.4242424 0.4242424 -0.4242424), wk = 0.0026247 k( 188) = ( 0.4393939 0.4393939 -0.4393939), wk = 0.0026247 k( 189) = ( 0.4545455 0.4545455 -0.4545455), wk = 0.0026247 k( 190) = ( 0.4696970 0.4696970 -0.4696970), wk = 0.0026247 k( 191) = ( 0.4848485 0.4848485 -0.4848485), wk = 0.0026247 k( 192) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026247 k( 193) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026247 k( 194) = ( 0.4941021 0.5058979 -0.4941021), wk = 0.0026247 k( 195) = ( 0.4882041 0.5117959 -0.4882041), wk = 0.0026247 k( 196) = ( 0.4823062 0.5176938 -0.4823062), wk = 0.0026247 k( 197) = ( 0.4764083 0.5235917 -0.4764083), wk = 0.0026247 k( 198) = ( 0.4705104 0.5294896 -0.4705104), wk = 0.0026247 k( 199) = ( 0.4646124 0.5353876 -0.4646124), wk = 0.0026247 k( 200) = ( 0.4587145 0.5412855 -0.4587145), wk = 0.0026247 k( 201) = ( 0.4528166 0.5471834 -0.4528166), wk = 0.0026247 k( 202) = ( 0.4469186 0.5530814 -0.4469186), wk = 0.0026247 k( 203) = ( 0.4410207 0.5589793 -0.4410207), wk = 0.0026247 k( 204) = ( 0.4351228 0.5648772 -0.4351228), wk = 0.0026247 k( 205) = ( 0.4292249 0.5707751 -0.4292249), wk = 0.0026247 k( 206) = ( 0.4233269 0.5766731 -0.4233269), wk = 0.0026247 k( 207) = ( 0.4174290 0.5825710 -0.4174290), wk = 0.0026247 k( 208) = ( 0.4115311 0.5884689 -0.4115311), wk = 0.0026247 k( 209) = ( 0.4056331 0.5943669 -0.4056331), wk = 0.0026247 k( 210) = ( 0.3997352 0.6002648 -0.3997352), wk = 0.0026247 k( 211) = ( 0.3938373 0.6061627 -0.3938373), wk = 0.0026247 k( 212) = ( 0.3879394 0.6120606 -0.3879394), wk = 0.0026247 k( 213) = ( 0.3820414 0.6179586 -0.3820414), wk = 0.0026247 k( 214) = ( 0.3761435 0.6238565 -0.3761435), wk = 0.0026247 k( 215) = ( 0.3702456 0.6297544 -0.3702456), wk = 0.0026247 k( 216) = ( 0.3643476 0.6356524 -0.3643476), wk = 0.0026247 k( 217) = ( 0.3584497 0.6415503 -0.3584497), wk = 0.0026247 k( 218) = ( 0.3525518 0.6474482 -0.3525518), wk = 0.0026247 k( 219) = ( 0.3466539 0.6533461 -0.3466539), wk = 0.0026247 k( 220) = ( 0.3407559 0.6592441 -0.3407559), wk = 0.0026247 k( 221) = ( 0.3348580 0.6651420 -0.3348580), wk = 0.0026247 k( 222) = ( 0.3289601 0.6710399 -0.3289601), wk = 0.0026247 k( 223) = ( 0.3230621 0.6769379 -0.3230621), wk = 0.0026247 k( 224) = ( 0.3171642 0.6828358 -0.3171642), wk = 0.0026247 k( 225) = ( 0.3112663 0.6887337 -0.3112663), wk = 0.0026247 k( 226) = ( 0.3053684 0.6946317 -0.3053684), wk = 0.0026247 k( 227) = ( 0.2994704 0.7005296 -0.2994704), wk = 0.0026247 k( 228) = ( 0.2935725 0.7064275 -0.2935725), wk = 0.0026247 k( 229) = ( 0.2876746 0.7123254 -0.2876746), wk = 0.0026247 k( 230) = ( 0.2876746 0.7123254 -0.2876746), wk = 0.0026247 k( 231) = ( 0.2716926 0.7005296 -0.2716926), wk = 0.0026247 k( 232) = ( 0.2557107 0.6887337 -0.2557107), wk = 0.0026247 k( 233) = ( 0.2397288 0.6769379 -0.2397288), wk = 0.0026247 k( 234) = ( 0.2237469 0.6651420 -0.2237469), wk = 0.0026247 k( 235) = ( 0.2077650 0.6533461 -0.2077650), wk = 0.0026247 k( 236) = ( 0.1917831 0.6415503 -0.1917830), wk = 0.0026247 k( 237) = ( 0.1758011 0.6297544 -0.1758011), wk = 0.0026247 k( 238) = ( 0.1598192 0.6179586 -0.1598192), wk = 0.0026247 k( 239) = ( 0.1438373 0.6061627 -0.1438373), wk = 0.0026247 k( 240) = ( 0.1278554 0.5943669 -0.1278554), wk = 0.0026247 k( 241) = ( 0.1118734 0.5825710 -0.1118734), wk = 0.0026247 k( 242) = ( 0.0958915 0.5707751 -0.0958915), wk = 0.0026247 k( 243) = ( 0.0799096 0.5589793 -0.0799096), wk = 0.0026247 k( 244) = ( 0.0639277 0.5471834 -0.0639277), wk = 0.0026247 k( 245) = ( 0.0479458 0.5353876 -0.0479458), wk = 0.0026247 k( 246) = ( 0.0319638 0.5235917 -0.0319638), wk = 0.0026247 k( 247) = ( 0.0159819 0.5117959 -0.0159819), wk = 0.0026247 k( 248) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026247 k( 249) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026247 k( 250) = ( 0.0059524 0.4940476 0.0059524), wk = 0.0026247 k( 251) = ( 0.0119048 0.4880952 0.0119048), wk = 0.0026247 k( 252) = ( 0.0178571 0.4821429 0.0178571), wk = 0.0026247 k( 253) = ( 0.0238095 0.4761905 0.0238095), wk = 0.0026247 k( 254) = ( 0.0297619 0.4702381 0.0297619), wk = 0.0026247 k( 255) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0026247 k( 256) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0026247 k( 257) = ( 0.0476191 0.4523810 0.0476190), wk = 0.0026247 k( 258) = ( 0.0535714 0.4464286 0.0535714), wk = 0.0026247 k( 259) = ( 0.0595238 0.4404762 0.0595238), wk = 0.0026247 k( 260) = ( 0.0654762 0.4345238 0.0654762), wk = 0.0026247 k( 261) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0026247 k( 262) = ( 0.0773810 0.4226190 0.0773810), wk = 0.0026247 k( 263) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0026247 k( 264) = ( 0.0892857 0.4107143 0.0892857), wk = 0.0026247 k( 265) = ( 0.0952381 0.4047619 0.0952381), wk = 0.0026247 k( 266) = ( 0.1011905 0.3988095 0.1011905), wk = 0.0026247 k( 267) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0026247 k( 268) = ( 0.1130952 0.3869048 0.1130952), wk = 0.0026247 k( 269) = ( 0.1190476 0.3809524 0.1190476), wk = 0.0026247 k( 270) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0026247 k( 271) = ( 0.1309524 0.3690476 0.1309524), wk = 0.0026247 k( 272) = ( 0.1369048 0.3630952 0.1369048), wk = 0.0026247 k( 273) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0026247 k( 274) = ( 0.1488095 0.3511905 0.1488095), wk = 0.0026247 k( 275) = ( 0.1547619 0.3452381 0.1547619), wk = 0.0026247 k( 276) = ( 0.1607143 0.3392857 0.1607143), wk = 0.0026247 k( 277) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0026247 k( 278) = ( 0.1726190 0.3273810 0.1726190), wk = 0.0026247 k( 279) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0026247 k( 280) = ( 0.1845238 0.3154762 0.1845238), wk = 0.0026247 k( 281) = ( 0.1904762 0.3095238 0.1904762), wk = 0.0026247 k( 282) = ( 0.1964286 0.3035714 0.1964286), wk = 0.0026247 k( 283) = ( 0.2023810 0.2976191 0.2023810), wk = 0.0026247 k( 284) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0026247 k( 285) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0026247 k( 286) = ( 0.2202381 0.2797619 0.2202381), wk = 0.0026247 k( 287) = ( 0.2261905 0.2738095 0.2261905), wk = 0.0026247 k( 288) = ( 0.2321429 0.2678571 0.2321429), wk = 0.0026247 k( 289) = ( 0.2380952 0.2619048 0.2380952), wk = 0.0026247 k( 290) = ( 0.2440476 0.2559524 0.2440476), wk = 0.0026247 k( 291) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026247 k( 292) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026247 k( 293) = ( 0.2631579 0.2631579 0.2328764), wk = 0.0026247 k( 294) = ( 0.2763158 0.2763158 0.2157527), wk = 0.0026247 k( 295) = ( 0.2894737 0.2894737 0.1986291), wk = 0.0026247 k( 296) = ( 0.3026316 0.3026316 0.1815054), wk = 0.0026247 k( 297) = ( 0.3157895 0.3157895 0.1643818), wk = 0.0026247 k( 298) = ( 0.3289474 0.3289474 0.1472582), wk = 0.0026247 k( 299) = ( 0.3421053 0.3421053 0.1301345), wk = 0.0026247 k( 300) = ( 0.3552632 0.3552632 0.1130109), wk = 0.0026247 k( 301) = ( 0.3684211 0.3684211 0.0958873), wk = 0.0026247 k( 302) = ( 0.3815789 0.3815789 0.0787636), wk = 0.0026247 k( 303) = ( 0.3947368 0.3947368 0.0616400), wk = 0.0026247 k( 304) = ( 0.4078947 0.4078947 0.0445163), wk = 0.0026247 k( 305) = ( 0.4210526 0.4210526 0.0273927), wk = 0.0026247 k( 306) = ( 0.4342105 0.4342105 0.0102691), wk = 0.0026247 k( 307) = ( 0.4473684 0.4473684 -0.0068546), wk = 0.0026247 k( 308) = ( 0.4605263 0.4605263 -0.0239782), wk = 0.0026247 k( 309) = ( 0.4736842 0.4736842 -0.0411019), wk = 0.0026247 k( 310) = ( 0.4868421 0.4868421 -0.0582255), wk = 0.0026247 k( 311) = ( 0.5000000 0.5000000 -0.0753491), wk = 0.0026247 k( 312) = ( 0.5000000 0.5000000 -0.0753491), wk = 0.0026247 k( 313) = ( 0.5000000 0.5000000 -0.0836756), wk = 0.0026247 k( 314) = ( 0.5000000 0.5000000 -0.0920021), wk = 0.0026247 k( 315) = ( 0.5000000 0.5000000 -0.1003286), wk = 0.0026247 k( 316) = ( 0.5000000 0.5000000 -0.1086551), wk = 0.0026247 k( 317) = ( 0.5000000 0.5000000 -0.1169816), wk = 0.0026247 k( 318) = ( 0.5000000 0.5000000 -0.1253081), wk = 0.0026247 k( 319) = ( 0.5000000 0.5000000 -0.1336345), wk = 0.0026247 k( 320) = ( 0.5000000 0.5000000 -0.1419610), wk = 0.0026247 k( 321) = ( 0.5000000 0.5000000 -0.1502875), wk = 0.0026247 k( 322) = ( 0.5000000 0.5000000 -0.1586140), wk = 0.0026247 k( 323) = ( 0.5000000 0.5000000 -0.1669405), wk = 0.0026247 k( 324) = ( 0.5000000 0.5000000 -0.1752670), wk = 0.0026247 k( 325) = ( 0.5000000 0.5000000 -0.1835935), wk = 0.0026247 k( 326) = ( 0.5000000 0.5000000 -0.1919200), wk = 0.0026247 k( 327) = ( 0.5000000 0.5000000 -0.2002465), wk = 0.0026247 k( 328) = ( 0.5000000 0.5000000 -0.2085729), wk = 0.0026247 k( 329) = ( 0.5000000 0.5000000 -0.2168994), wk = 0.0026247 k( 330) = ( 0.5000000 0.5000000 -0.2252259), wk = 0.0026247 k( 331) = ( 0.5000000 0.5000000 -0.2335524), wk = 0.0026247 k( 332) = ( 0.5000000 0.5000000 -0.2418789), wk = 0.0026247 k( 333) = ( 0.5000000 0.5000000 -0.2502054), wk = 0.0026247 k( 334) = ( 0.5000000 0.5000000 -0.2585319), wk = 0.0026247 k( 335) = ( 0.5000000 0.5000000 -0.2668584), wk = 0.0026247 k( 336) = ( 0.5000000 0.5000000 -0.2751848), wk = 0.0026247 k( 337) = ( 0.5000000 0.5000000 -0.2835113), wk = 0.0026247 k( 338) = ( 0.5000000 0.5000000 -0.2918378), wk = 0.0026247 k( 339) = ( 0.5000000 0.5000000 -0.3001643), wk = 0.0026247 k( 340) = ( 0.5000000 0.5000000 -0.3084908), wk = 0.0026247 k( 341) = ( 0.5000000 0.5000000 -0.3168173), wk = 0.0026247 k( 342) = ( 0.5000000 0.5000000 -0.3251438), wk = 0.0026247 k( 343) = ( 0.5000000 0.5000000 -0.3334703), wk = 0.0026247 k( 344) = ( 0.5000000 0.5000000 -0.3417967), wk = 0.0026247 k( 345) = ( 0.5000000 0.5000000 -0.3501232), wk = 0.0026247 k( 346) = ( 0.5000000 0.5000000 -0.3584497), wk = 0.0026247 k( 347) = ( 0.5000000 0.5000000 -0.3667762), wk = 0.0026247 k( 348) = ( 0.5000000 0.5000000 -0.3751027), wk = 0.0026247 k( 349) = ( 0.5000000 0.5000000 -0.3834292), wk = 0.0026247 k( 350) = ( 0.5000000 0.5000000 -0.3917557), wk = 0.0026247 k( 351) = ( 0.5000000 0.5000000 -0.4000822), wk = 0.0026247 k( 352) = ( 0.5000000 0.5000000 -0.4084086), wk = 0.0026247 k( 353) = ( 0.5000000 0.5000000 -0.4167351), wk = 0.0026247 k( 354) = ( 0.5000000 0.5000000 -0.4250616), wk = 0.0026247 k( 355) = ( 0.5000000 0.5000000 -0.4333881), wk = 0.0026247 k( 356) = ( 0.5000000 0.5000000 -0.4417146), wk = 0.0026247 k( 357) = ( 0.5000000 0.5000000 -0.4500411), wk = 0.0026247 k( 358) = ( 0.5000000 0.5000000 -0.4583676), wk = 0.0026247 k( 359) = ( 0.5000000 0.5000000 -0.4666941), wk = 0.0026247 k( 360) = ( 0.5000000 0.5000000 -0.4750205), wk = 0.0026247 k( 361) = ( 0.5000000 0.5000000 -0.4833470), wk = 0.0026247 k( 362) = ( 0.5000000 0.5000000 -0.4916735), wk = 0.0026247 k( 363) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026247 k( 364) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026247 k( 365) = ( 0.0147059 0.0147059 0.4852941), wk = 0.0026247 k( 366) = ( 0.0294118 0.0294118 0.4705882), wk = 0.0026247 k( 367) = ( 0.0441177 0.0441177 0.4558824), wk = 0.0026247 k( 368) = ( 0.0588235 0.0588235 0.4411765), wk = 0.0026247 k( 369) = ( 0.0735294 0.0735294 0.4264706), wk = 0.0026247 k( 370) = ( 0.0882353 0.0882353 0.4117647), wk = 0.0026247 k( 371) = ( 0.1029412 0.1029412 0.3970588), wk = 0.0026247 k( 372) = ( 0.1176471 0.1176471 0.3823529), wk = 0.0026247 k( 373) = ( 0.1323529 0.1323529 0.3676471), wk = 0.0026247 k( 374) = ( 0.1470588 0.1470588 0.3529412), wk = 0.0026247 k( 375) = ( 0.1617647 0.1617647 0.3382353), wk = 0.0026247 k( 376) = ( 0.1764706 0.1764706 0.3235294), wk = 0.0026247 k( 377) = ( 0.1911765 0.1911765 0.3088235), wk = 0.0026247 k( 378) = ( 0.2058823 0.2058823 0.2941177), wk = 0.0026247 k( 379) = ( 0.2205882 0.2205882 0.2794118), wk = 0.0026247 k( 380) = ( 0.2352941 0.2352941 0.2647059), wk = 0.0026247 k( 381) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026247 Dense grid: 28501 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 21953 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 168, 36) NL pseudopotentials 0.19 Mb ( 84, 152) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 792) G-vector shells 0.00 Mb ( 387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 168, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.17 Mb ( 152, 2, 36) The potential is recalculated from file : ./ZrxFeSix2.save/charge-density.dat Starting wfc are 70 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.9 secs Computing kpt #: 3 total cpu time spent up to now is 4.5 secs Computing kpt #: 4 total cpu time spent up to now is 5.1 secs Computing kpt #: 5 total cpu time spent up to now is 5.7 secs Computing kpt #: 6 total cpu time spent up to now is 6.2 secs Computing kpt #: 7 total cpu time spent up to now is 6.8 secs Computing kpt #: 8 total cpu time spent up to now is 7.2 secs Computing kpt #: 9 total cpu time spent up to now is 7.6 secs Computing kpt #: 10 total cpu time spent up to now is 8.0 secs Computing kpt #: 11 total cpu time spent up to now is 8.4 secs Computing kpt #: 12 total cpu time spent up to now is 8.8 secs Computing kpt #: 13 total cpu time spent up to now is 9.2 secs Computing kpt #: 14 total cpu time spent up to now is 9.7 secs Computing kpt #: 15 total cpu time spent up to now is 10.1 secs Computing kpt #: 16 total cpu time spent up to now is 10.5 secs Computing kpt #: 17 total cpu time spent up to now is 10.9 secs Computing kpt #: 18 total cpu time spent up to now is 11.3 secs Computing kpt #: 19 total cpu time spent up to now is 11.7 secs Computing kpt #: 20 total cpu time spent up to now is 12.1 secs Computing kpt #: 21 total cpu time spent up to now is 12.5 secs Computing kpt #: 22 total cpu time spent up to now is 12.9 secs Computing kpt #: 23 total cpu time spent up to now is 13.3 secs Computing kpt #: 24 total cpu time spent up to now is 13.8 secs Computing kpt #: 25 total cpu time spent up to now is 14.2 secs Computing kpt #: 26 total cpu time spent up to now is 14.7 secs Computing kpt #: 27 total cpu time spent up to now is 15.1 secs Computing kpt #: 28 total cpu time spent up to now is 15.6 secs Computing kpt #: 29 total cpu time spent up to now is 16.1 secs Computing kpt #: 30 total cpu time spent up to now is 16.6 secs Computing kpt #: 31 total cpu time spent up to now is 17.1 secs Computing kpt #: 32 total cpu time spent up to now is 17.6 secs Computing kpt #: 33 total cpu time spent up to now is 18.0 secs Computing kpt #: 34 total cpu time spent up to now is 18.5 secs Computing kpt #: 35 total cpu time spent up to now is 19.1 secs Computing kpt #: 36 total cpu time spent up to now is 19.7 secs Computing kpt #: 37 total cpu time spent up to now is 20.3 secs Computing kpt #: 38 total cpu time spent up to now is 20.9 secs Computing kpt #: 39 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 22.0 secs Computing kpt #: 40 total cpu time spent up to now is 23.0 secs Computing kpt #: 41 total cpu time spent up to now is 23.8 secs Computing kpt #: 42 total cpu time spent up to now is 24.5 secs Computing kpt #: 43 total cpu time spent up to now is 25.0 secs Computing kpt #: 44 total cpu time spent up to now is 25.4 secs Computing kpt #: 45 total cpu time spent up to now is 25.8 secs Computing kpt #: 46 total cpu time spent up to now is 26.2 secs Computing kpt #: 47 total cpu time spent up to now is 26.7 secs Computing kpt #: 48 total cpu time spent up to now is 27.3 secs Computing kpt #: 49 total cpu time spent up to now is 27.8 secs Computing kpt #: 50 total cpu time spent up to now is 28.4 secs Computing kpt #: 51 total cpu time spent up to now is 28.9 secs Computing kpt #: 52 total cpu time spent up to now is 29.4 secs Computing kpt #: 53 total cpu time spent up to now is 29.9 secs Computing kpt #: 54 total cpu time spent up to now is 30.4 secs Computing kpt #: 55 total cpu time spent up to now is 31.0 secs Computing kpt #: 56 total cpu time spent up to now is 31.5 secs Computing kpt #: 57 total cpu time spent up to now is 32.0 secs Computing kpt #: 58 total cpu time spent up to now is 32.5 secs Computing kpt #: 59 total cpu time spent up to now is 33.1 secs Computing kpt #: 60 total cpu time spent up to now is 33.6 secs Computing kpt #: 61 total cpu time spent up to now is 34.2 secs Computing kpt #: 62 total cpu time spent up to now is 34.7 secs Computing kpt #: 63 total cpu time spent up to now is 35.2 secs Computing kpt #: 64 total cpu time spent up to now is 35.7 secs Computing kpt #: 65 total cpu time spent up to now is 36.2 secs Computing kpt #: 66 total cpu time spent up to now is 36.7 secs Computing kpt #: 67 total cpu time spent up to now is 37.2 secs Computing kpt #: 68 total cpu time spent up to now is 37.8 secs Computing kpt #: 69 total cpu time spent up to now is 38.3 secs Computing kpt #: 70 total cpu time spent up to now is 38.8 secs Computing kpt #: 71 total cpu time spent up to now is 39.3 secs Computing kpt #: 72 total cpu time spent up to now is 39.8 secs Computing kpt #: 73 total cpu time spent up to now is 40.3 secs Computing kpt #: 74 total cpu time spent up to now is 40.8 secs Computing kpt #: 75 total cpu time spent up to now is 41.3 secs Computing kpt #: 76 total cpu time spent up to now is 41.8 secs Computing kpt #: 77 total cpu time spent up to now is 42.3 secs Computing kpt #: 78 total cpu time spent up to now is 42.8 secs Computing kpt #: 79 total cpu time spent up to now is 43.3 secs Computing kpt #: 80 total cpu time spent up to now is 43.8 secs Computing kpt #: 81 total cpu time spent up to now is 44.3 secs Computing kpt #: 82 total cpu time spent up to now is 44.8 secs Computing kpt #: 83 total cpu time spent up to now is 45.2 secs Computing kpt #: 84 total cpu time spent up to now is 45.7 secs Computing kpt #: 85 total cpu time spent up to now is 46.1 secs Computing kpt #: 86 total cpu time spent up to now is 46.6 secs Computing kpt #: 87 total cpu time spent up to now is 47.0 secs Computing kpt #: 88 total cpu time spent up to now is 47.5 secs Computing kpt #: 89 total cpu time spent up to now is 47.9 secs Computing kpt #: 90 total cpu time spent up to now is 48.4 secs Computing kpt #: 91 total cpu time spent up to now is 48.8 secs Computing kpt #: 92 total cpu time spent up to now is 49.3 secs Computing kpt #: 93 total cpu time spent up to now is 49.7 secs Computing kpt #: 94 total cpu time spent up to now is 50.1 secs Computing kpt #: 95 total cpu time spent up to now is 50.6 secs Computing kpt #: 96 total cpu time spent up to now is 51.0 secs Computing kpt #: 97 total cpu time spent up to now is 51.5 secs Computing kpt #: 98 total cpu time spent up to now is 51.9 secs Computing kpt #: 99 total cpu time spent up to now is 52.4 secs Computing kpt #: 100 total cpu time spent up to now is 52.8 secs Computing kpt #: 101 total cpu time spent up to now is 53.3 secs Computing kpt #: 102 total cpu time spent up to now is 53.7 secs Computing kpt #: 103 total cpu time spent up to now is 54.1 secs Computing kpt #: 104 total cpu time spent up to now is 54.5 secs Computing kpt #: 105 total cpu time spent up to now is 55.0 secs Computing kpt #: 106 total cpu time spent up to now is 55.5 secs Computing kpt #: 107 total cpu time spent up to now is 55.9 secs Computing kpt #: 108 total cpu time spent up to now is 56.4 secs Computing kpt #: 109 total cpu time spent up to now is 56.8 secs Computing kpt #: 110 total cpu time spent up to now is 57.3 secs Computing kpt #: 111 total cpu time spent up to now is 57.8 secs Computing kpt #: 112 total cpu time spent up to now is 58.2 secs Computing kpt #: 113 total cpu time spent up to now is 58.7 secs Computing kpt #: 114 total cpu time spent up to now is 59.1 secs Computing kpt #: 115 total cpu time spent up to now is 59.6 secs Computing kpt #: 116 total cpu time spent up to now is 60.0 secs Computing kpt #: 117 total cpu time spent up to now is 60.5 secs Computing kpt #: 118 total cpu time spent up to now is 60.9 secs Computing kpt #: 119 total cpu time spent up to now is 61.3 secs Computing kpt #: 120 total cpu time spent up to now is 61.8 secs Computing kpt #: 121 total cpu time spent up to now is 62.2 secs Computing kpt #: 122 total cpu time spent up to now is 62.6 secs Computing kpt #: 123 total cpu time spent up to now is 63.0 secs Computing kpt #: 124 total cpu time spent up to now is 63.7 secs Computing kpt #: 125 total cpu time spent up to now is 64.1 secs Computing kpt #: 126 total cpu time spent up to now is 64.5 secs Computing kpt #: 127 total cpu time spent up to now is 64.8 secs Computing kpt #: 128 total cpu time spent up to now is 65.2 secs Computing kpt #: 129 total cpu time spent up to now is 65.5 secs Computing kpt #: 130 total cpu time spent up to now is 65.9 secs Computing kpt #: 131 total cpu time spent up to now is 66.3 secs Computing kpt #: 132 total cpu time spent up to now is 66.6 secs Computing kpt #: 133 total cpu time spent up to now is 66.9 secs Computing kpt #: 134 total cpu time spent up to now is 67.3 secs Computing kpt #: 135 total cpu time spent up to now is 67.6 secs Computing kpt #: 136 total cpu time spent up to now is 68.0 secs Computing kpt #: 137 total cpu time spent up to now is 68.3 secs Computing kpt #: 138 total cpu time spent up to now is 68.7 secs Computing kpt #: 139 total cpu time spent up to now is 69.0 secs Computing kpt #: 140 total cpu time spent up to now is 69.4 secs Computing kpt #: 141 total cpu time spent up to now is 69.7 secs Computing kpt #: 142 total cpu time spent up to now is 70.1 secs Computing kpt #: 143 total cpu time spent up to now is 70.4 secs Computing kpt #: 144 total cpu time spent up to now is 70.8 secs Computing kpt #: 145 total cpu time spent up to now is 71.1 secs Computing kpt #: 146 total cpu time spent up to now is 71.5 secs Computing kpt #: 147 total cpu time spent up to now is 71.8 secs Computing kpt #: 148 total cpu time spent up to now is 72.2 secs Computing kpt #: 149 total cpu time spent up to now is 72.5 secs Computing kpt #: 150 total cpu time spent up to now is 72.9 secs Computing kpt #: 151 total cpu time spent up to now is 73.2 secs Computing kpt #: 152 total cpu time spent up to now is 73.6 secs Computing kpt #: 153 total cpu time spent up to now is 74.1 secs Computing kpt #: 154 total cpu time spent up to now is 74.5 secs Computing kpt #: 155 total cpu time spent up to now is 74.9 secs Computing kpt #: 156 total cpu time spent up to now is 75.5 secs Computing kpt #: 157 total cpu time spent up to now is 76.1 secs Computing kpt #: 158 total cpu time spent up to now is 76.8 secs Computing kpt #: 159 total cpu time spent up to now is 77.7 secs Computing kpt #: 160 total cpu time spent up to now is 78.5 secs Computing kpt #: 161 total cpu time spent up to now is 79.3 secs Computing kpt #: 162 total cpu time spent up to now is 80.1 secs Computing kpt #: 163 total cpu time spent up to now is 80.8 secs Computing kpt #: 164 total cpu time spent up to now is 81.5 secs Computing kpt #: 165 total cpu time spent up to now is 82.2 secs Computing kpt #: 166 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 83.2 secs Computing kpt #: 167 total cpu time spent up to now is 83.7 secs Computing kpt #: 168 total cpu time spent up to now is 84.3 secs Computing kpt #: 169 total cpu time spent up to now is 85.1 secs Computing kpt #: 170 total cpu time spent up to now is 85.8 secs Computing kpt #: 171 total cpu time spent up to now is 86.6 secs Computing kpt #: 172 total cpu time spent up to now is 87.3 secs Computing kpt #: 173 total cpu time spent up to now is 87.9 secs Computing kpt #: 174 total cpu time spent up to now is 88.3 secs Computing kpt #: 175 total cpu time spent up to now is 88.9 secs Computing kpt #: 176 total cpu time spent up to now is 89.3 secs Computing kpt #: 177 total cpu time spent up to now is 89.8 secs Computing kpt #: 178 total cpu time spent up to now is 90.2 secs Computing kpt #: 179 total cpu time spent up to now is 90.6 secs Computing kpt #: 180 total cpu time spent up to now is 91.1 secs Computing kpt #: 181 total cpu time spent up to now is 91.5 secs Computing kpt #: 182 total cpu time spent up to now is 91.9 secs Computing kpt #: 183 total cpu time spent up to now is 92.4 secs Computing kpt #: 184 total cpu time spent up to now is 92.8 secs Computing kpt #: 185 total cpu time spent up to now is 93.2 secs Computing kpt #: 186 total cpu time spent up to now is 93.7 secs Computing kpt #: 187 total cpu time spent up to now is 94.1 secs Computing kpt #: 188 total cpu time spent up to now is 94.5 secs Computing kpt #: 189 total cpu time spent up to now is 95.0 secs Computing kpt #: 190 total cpu time spent up to now is 95.4 secs Computing kpt #: 191 total cpu time spent up to now is 95.8 secs Computing kpt #: 192 total cpu time spent up to now is 96.3 secs Computing kpt #: 193 total cpu time spent up to now is 96.7 secs Computing kpt #: 194 total cpu time spent up to now is 97.1 secs Computing kpt #: 195 total cpu time spent up to now is 97.6 secs Computing kpt #: 196 total cpu time spent up to now is 98.0 secs Computing kpt #: 197 total cpu time spent up to now is 98.5 secs Computing kpt #: 198 total cpu time spent up to now is 98.9 secs Computing kpt #: 199 total cpu time spent up to now is 99.3 secs Computing kpt #: 200 total cpu time spent up to now is 99.7 secs Computing kpt #: 201 total cpu time spent up to now is 100.1 secs Computing kpt #: 202 total cpu time spent up to now is 100.5 secs Computing kpt #: 203 total cpu time spent up to now is 100.9 secs Computing kpt #: 204 total cpu time spent up to now is 101.3 secs Computing kpt #: 205 total cpu time spent up to now is 101.7 secs Computing kpt #: 206 total cpu time spent up to now is 102.1 secs Computing kpt #: 207 total cpu time spent up to now is 102.6 secs Computing kpt #: 208 total cpu time spent up to now is 103.1 secs Computing kpt #: 209 total cpu time spent up to now is 103.6 secs Computing kpt #: 210 total cpu time spent up to now is 104.0 secs Computing kpt #: 211 total cpu time spent up to now is 104.5 secs Computing kpt #: 212 total cpu time spent up to now is 104.9 secs Computing kpt #: 213 total cpu time spent up to now is 105.4 secs Computing kpt #: 214 total cpu time spent up to now is 105.8 secs Computing kpt #: 215 total cpu time spent up to now is 106.3 secs Computing kpt #: 216 total cpu time spent up to now is 106.8 secs Computing kpt #: 217 total cpu time spent up to now is 107.2 secs Computing kpt #: 218 total cpu time spent up to now is 107.7 secs Computing kpt #: 219 total cpu time spent up to now is 108.1 secs Computing kpt #: 220 total cpu time spent up to now is 108.6 secs Computing kpt #: 221 total cpu time spent up to now is 109.0 secs Computing kpt #: 222 total cpu time spent up to now is 109.5 secs Computing kpt #: 223 total cpu time spent up to now is 109.9 secs Computing kpt #: 224 total cpu time spent up to now is 110.4 secs Computing kpt #: 225 total cpu time spent up to now is 110.8 secs Computing kpt #: 226 total cpu time spent up to now is 111.3 secs Computing kpt #: 227 total cpu time spent up to now is 111.7 secs Computing kpt #: 228 total cpu time spent up to now is 112.2 secs Computing kpt #: 229 total cpu time spent up to now is 112.7 secs Computing kpt #: 230 total cpu time spent up to now is 113.1 secs Computing kpt #: 231 total cpu time spent up to now is 113.6 secs Computing kpt #: 232 total cpu time spent up to now is 114.0 secs Computing kpt #: 233 total cpu time spent up to now is 114.5 secs Computing kpt #: 234 total cpu time spent up to now is 114.9 secs Computing kpt #: 235 total cpu time spent up to now is 115.4 secs Computing kpt #: 236 total cpu time spent up to now is 115.8 secs Computing kpt #: 237 total cpu time spent up to now is 116.2 secs Computing kpt #: 238 total cpu time spent up to now is 116.7 secs Computing kpt #: 239 total cpu time spent up to now is 117.1 secs Computing kpt #: 240 total cpu time spent up to now is 117.5 secs Computing kpt #: 241 total cpu time spent up to now is 118.0 secs Computing kpt #: 242 total cpu time spent up to now is 118.4 secs Computing kpt #: 243 total cpu time spent up to now is 118.8 secs Computing kpt #: 244 total cpu time spent up to now is 119.3 secs Computing kpt #: 245 total cpu time spent up to now is 119.7 secs Computing kpt #: 246 total cpu time spent up to now is 120.1 secs Computing kpt #: 247 total cpu time spent up to now is 120.6 secs Computing kpt #: 248 total cpu time spent up to now is 121.0 secs Computing kpt #: 249 total cpu time spent up to now is 121.5 secs Computing kpt #: 250 total cpu time spent up to now is 121.9 secs Computing kpt #: 251 total cpu time spent up to now is 122.4 secs Computing kpt #: 252 total cpu time spent up to now is 122.8 secs Computing kpt #: 253 total cpu time spent up to now is 123.3 secs Computing kpt #: 254 total cpu time spent up to now is 123.8 secs Computing kpt #: 255 total cpu time spent up to now is 124.5 secs Computing kpt #: 256 total cpu time spent up to now is 125.1 secs Computing kpt #: 257 total cpu time spent up to now is 125.6 secs Computing kpt #: 258 total cpu time spent up to now is 126.0 secs Computing kpt #: 259 total cpu time spent up to now is 126.5 secs Computing kpt #: 260 total cpu time spent up to now is 126.9 secs Computing kpt #: 261 total cpu time spent up to now is 127.3 secs Computing kpt #: 262 total cpu time spent up to now is 127.7 secs Computing kpt #: 263 total cpu time spent up to now is 128.2 secs Computing kpt #: 264 total cpu time spent up to now is 128.7 secs Computing kpt #: 265 total cpu time spent up to now is 129.1 secs Computing kpt #: 266 total cpu time spent up to now is 129.6 secs Computing kpt #: 267 total cpu time spent up to now is 130.1 secs Computing kpt #: 268 total cpu time spent up to now is 130.5 secs Computing kpt #: 269 total cpu time spent up to now is 130.9 secs Computing kpt #: 270 total cpu time spent up to now is 131.3 secs Computing kpt #: 271 total cpu time spent up to now is 131.8 secs Computing kpt #: 272 total cpu time spent up to now is 132.1 secs Computing kpt #: 273 total cpu time spent up to now is 132.6 secs Computing kpt #: 274 total cpu time spent up to now is 133.0 secs Computing kpt #: 275 total cpu time spent up to now is 133.4 secs Computing kpt #: 276 total cpu time spent up to now is 133.8 secs Computing kpt #: 277 total cpu time spent up to now is 134.2 secs Computing kpt #: 278 total cpu time spent up to now is 134.6 secs Computing kpt #: 279 total cpu time spent up to now is 135.0 secs Computing kpt #: 280 total cpu time spent up to now is 135.4 secs Computing kpt #: 281 total cpu time spent up to now is 135.8 secs Computing kpt #: 282 total cpu time spent up to now is 136.2 secs Computing kpt #: 283 total cpu time spent up to now is 136.6 secs Computing kpt #: 284 total cpu time spent up to now is 137.0 secs Computing kpt #: 285 total cpu time spent up to now is 137.4 secs Computing kpt #: 286 total cpu time spent up to now is 137.8 secs Computing kpt #: 287 total cpu time spent up to now is 138.2 secs Computing kpt #: 288 total cpu time spent up to now is 138.7 secs Computing kpt #: 289 total cpu time spent up to now is 139.1 secs Computing kpt #: 290 total cpu time spent up to now is 139.8 secs Computing kpt #: 291 total cpu time spent up to now is 140.2 secs Computing kpt #: 292 total cpu time spent up to now is 140.6 secs Computing kpt #: 293 total cpu time spent up to now is 141.0 secs Computing kpt #: 294 total cpu time spent up to now is 141.4 secs Computing kpt #: 295 total cpu time spent up to now is 141.9 secs Computing kpt #: 296 total cpu time spent up to now is 142.3 secs Computing kpt #: 297 total cpu time spent up to now is 142.7 secs Computing kpt #: 298 total cpu time spent up to now is 143.2 secs Computing kpt #: 299 total cpu time spent up to now is 143.6 secs Computing kpt #: 300 total cpu time spent up to now is 144.0 secs Computing kpt #: 301 total cpu time spent up to now is 144.4 secs Computing kpt #: 302 total cpu time spent up to now is 144.9 secs Computing kpt #: 303 total cpu time spent up to now is 145.3 secs Computing kpt #: 304 total cpu time spent up to now is 145.8 secs Computing kpt #: 305 total cpu time spent up to now is 146.3 secs Computing kpt #: 306 total cpu time spent up to now is 146.8 secs Computing kpt #: 307 total cpu time spent up to now is 147.3 secs Computing kpt #: 308 total cpu time spent up to now is 147.8 secs Computing kpt #: 309 total cpu time spent up to now is 148.3 secs Computing kpt #: 310 total cpu time spent up to now is 148.8 secs Computing kpt #: 311 total cpu time spent up to now is 149.3 secs Computing kpt #: 312 total cpu time spent up to now is 149.8 secs Computing kpt #: 313 total cpu time spent up to now is 150.3 secs Computing kpt #: 314 total cpu time spent up to now is 150.8 secs Computing kpt #: 315 total cpu time spent up to now is 151.3 secs Computing kpt #: 316 total cpu time spent up to now is 151.8 secs Computing kpt #: 317 total cpu time spent up to now is 152.4 secs Computing kpt #: 318 total cpu time spent up to now is 152.8 secs Computing kpt #: 319 total cpu time spent up to now is 153.3 secs Computing kpt #: 320 total cpu time spent up to now is 153.8 secs Computing kpt #: 321 total cpu time spent up to now is 154.3 secs Computing kpt #: 322 total cpu time spent up to now is 154.7 secs Computing kpt #: 323 total cpu time spent up to now is 155.2 secs Computing kpt #: 324 total cpu time spent up to now is 155.6 secs Computing kpt #: 325 total cpu time spent up to now is 156.0 secs Computing kpt #: 326 total cpu time spent up to now is 156.5 secs Computing kpt #: 327 total cpu time spent up to now is 156.9 secs Computing kpt #: 328 total cpu time spent up to now is 157.3 secs Computing kpt #: 329 total cpu time spent up to now is 157.7 secs Computing kpt #: 330 total cpu time spent up to now is 158.1 secs Computing kpt #: 331 total cpu time spent up to now is 158.4 secs Computing kpt #: 332 total cpu time spent up to now is 158.8 secs Computing kpt #: 333 total cpu time spent up to now is 159.3 secs Computing kpt #: 334 total cpu time spent up to now is 159.7 secs Computing kpt #: 335 total cpu time spent up to now is 160.1 secs Computing kpt #: 336 total cpu time spent up to now is 160.6 secs Computing kpt #: 337 total cpu time spent up to now is 161.0 secs Computing kpt #: 338 total cpu time spent up to now is 161.4 secs Computing kpt #: 339 total cpu time spent up to now is 161.8 secs Computing kpt #: 340 total cpu time spent up to now is 162.1 secs Computing kpt #: 341 total cpu time spent up to now is 162.5 secs Computing kpt #: 342 total cpu time spent up to now is 162.9 secs Computing kpt #: 343 total cpu time spent up to now is 163.3 secs Computing kpt #: 344 total cpu time spent up to now is 163.7 secs Computing kpt #: 345 total cpu time spent up to now is 164.1 secs Computing kpt #: 346 total cpu time spent up to now is 164.5 secs Computing kpt #: 347 total cpu time spent up to now is 164.9 secs Computing kpt #: 348 total cpu time spent up to now is 165.3 secs Computing kpt #: 349 total cpu time spent up to now is 165.7 secs Computing kpt #: 350 total cpu time spent up to now is 166.1 secs Computing kpt #: 351 total cpu time spent up to now is 166.5 secs Computing kpt #: 352 total cpu time spent up to now is 166.9 secs Computing kpt #: 353 total cpu time spent up to now is 167.2 secs Computing kpt #: 354 total cpu time spent up to now is 167.7 secs Computing kpt #: 355 total cpu time spent up to now is 168.1 secs Computing kpt #: 356 total cpu time spent up to now is 168.5 secs Computing kpt #: 357 total cpu time spent up to now is 168.9 secs Computing kpt #: 358 total cpu time spent up to now is 169.4 secs Computing kpt #: 359 total cpu time spent up to now is 169.9 secs Computing kpt #: 360 total cpu time spent up to now is 170.3 secs Computing kpt #: 361 total cpu time spent up to now is 170.7 secs Computing kpt #: 362 total cpu time spent up to now is 171.2 secs Computing kpt #: 363 total cpu time spent up to now is 171.6 secs Computing kpt #: 364 total cpu time spent up to now is 172.1 secs Computing kpt #: 365 total cpu time spent up to now is 172.6 secs Computing kpt #: 366 total cpu time spent up to now is 173.1 secs Computing kpt #: 367 total cpu time spent up to now is 173.7 secs Computing kpt #: 368 total cpu time spent up to now is 174.2 secs Computing kpt #: 369 total cpu time spent up to now is 174.7 secs Computing kpt #: 370 total cpu time spent up to now is 175.1 secs Computing kpt #: 371 total cpu time spent up to now is 175.6 secs Computing kpt #: 372 total cpu time spent up to now is 176.1 secs Computing kpt #: 373 total cpu time spent up to now is 176.5 secs Computing kpt #: 374 total cpu time spent up to now is 176.9 secs Computing kpt #: 375 total cpu time spent up to now is 177.4 secs Computing kpt #: 376 total cpu time spent up to now is 177.8 secs Computing kpt #: 377 total cpu time spent up to now is 178.2 secs Computing kpt #: 378 total cpu time spent up to now is 178.6 secs Computing kpt #: 379 total cpu time spent up to now is 179.0 secs Computing kpt #: 380 total cpu time spent up to now is 179.5 secs Computing kpt #: 381 total cpu time spent up to now is 179.9 secs ethr = 3.57E-08, avg # of iterations = 28.9 total cpu time spent up to now is 179.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): 0.2527 0.2527 4.9325 4.9325 5.5620 5.5620 8.4967 8.4967 8.5007 8.5007 8.8073 8.8073 9.0447 9.0447 9.9029 9.9029 9.9143 9.9143 9.9960 9.9960 10.7087 10.7087 10.9263 10.9263 11.1892 11.1892 11.2315 11.2315 11.8898 11.8898 12.7293 12.7293 13.1895 13.1895 14.4395 14.4396 k = 0.0000 0.0000 0.0173 ( 2737 PWs) bands (ev): 0.2541 0.2541 4.9322 4.9322 5.5634 5.5634 8.4939 8.4939 8.4996 8.4996 8.8075 8.8075 9.0460 9.0460 9.9007 9.9007 9.9128 9.9128 9.9973 9.9973 10.7091 10.7091 10.9260 10.9260 11.1900 11.1900 11.2322 11.2322 11.8890 11.8890 12.7293 12.7293 13.1801 13.1801 14.4384 14.4384 k = 0.0000 0.0000 0.0346 ( 2729 PWs) bands (ev): 0.2584 0.2584 4.9315 4.9315 5.5677 5.5677 8.4843 8.4843 8.4977 8.4977 8.8081 8.8081 9.0501 9.0501 9.8866 9.8866 9.9159 9.9159 10.0013 10.0013 10.7106 10.7106 10.9252 10.9252 11.1915 11.1915 11.2347 11.2347 11.8863 11.8863 12.7291 12.7291 13.1526 13.1526 14.4336 14.4337 k = 0.0000 0.0000 0.0519 ( 2723 PWs) bands (ev): 0.2656 0.2656 4.9302 4.9302 5.5748 5.5748 8.4681 8.4681 8.4950 8.4950 8.8091 8.8091 9.0565 9.0565 9.8603 9.8603 9.9245 9.9245 10.0079 10.0079 10.7129 10.7129 10.9241 10.9241 11.1914 11.1914 11.2405 11.2405 11.8819 11.8819 12.7289 12.7289 13.1082 13.1082 14.4242 14.4242 k = 0.0000 0.0000 0.0693 ( 2719 PWs) bands (ev): 0.2756 0.2756 4.9285 4.9285 5.5847 5.5847 8.4458 8.4458 8.4914 8.4914 8.8106 8.8106 9.0651 9.0651 9.8238 9.8238 9.9371 9.9371 10.0171 10.0171 10.7161 10.7161 10.9229 10.9229 11.1884 11.1884 11.2503 11.2503 11.8757 11.8757 12.7288 12.7288 13.0492 13.0492 14.4126 14.4126 k = 0.0000 0.0000 0.0866 ( 2719 PWs) bands (ev): 0.2885 0.2885 4.9263 4.9263 5.5974 5.5974 8.4179 8.4179 8.4870 8.4870 8.8126 8.8126 9.0753 9.0753 9.7785 9.7785 9.9530 9.9530 10.0289 10.0289 10.7202 10.7202 10.9215 10.9215 11.1821 11.1821 11.2631 11.2631 11.8679 11.8679 12.7287 12.7287 12.9781 12.9781 14.4019 14.4019 k = 0.0000 0.0000 0.1039 ( 2715 PWs) bands (ev): 0.3042 0.3042 4.9237 4.9237 5.6127 5.6127 8.3850 8.3850 8.4817 8.4817 8.8152 8.8152 9.0870 9.0870 9.7253 9.7253 9.9722 9.9722 10.0430 10.0430 10.7250 10.7250 10.9202 10.9202 11.1731 11.1731 11.2776 11.2776 11.8583 11.8583 12.7288 12.7288 12.8977 12.8977 14.3938 14.3938 k = 0.0000 0.0000 0.1212 ( 2715 PWs) bands (ev): 0.3227 0.3227 4.9208 4.9208 5.6308 5.6308 8.3475 8.3475 8.4757 8.4757 8.8184 8.8184 9.0998 9.0998 9.6653 9.6653 9.9942 9.9942 10.0595 10.0595 10.7304 10.7304 10.9190 10.9190 11.1618 11.1618 11.2923 11.2923 11.8472 11.8472 12.7288 12.7288 12.8109 12.8109 14.3887 14.3887 k = 0.0000 0.0000 0.1385 ( 2715 PWs) bands (ev): 0.3439 0.3439 4.9175 4.9175 5.6515 5.6515 8.3058 8.3058 8.4691 8.4691 8.8224 8.8224 9.1135 9.1135 9.5994 9.5994 10.0188 10.0188 10.0781 10.0781 10.7361 10.7361 10.9178 10.9178 11.1485 11.1485 11.3064 11.3064 11.8343 11.8343 12.7119 12.7119 12.7370 12.7370 14.3869 14.3869 k = 0.0000 0.0000 0.1558 ( 2721 PWs) bands (ev): 0.3679 0.3679 4.9140 4.9140 5.6747 5.6747 8.2603 8.2603 8.4620 8.4620 8.8273 8.8273 9.1278 9.1278 9.5285 9.5285 10.0456 10.0456 10.0989 10.0989 10.7421 10.7421 10.9166 10.9166 11.1333 11.1333 11.3189 11.3189 11.8201 11.8201 12.6220 12.6220 12.7343 12.7343 14.3881 14.3881 k = 0.0000 0.0000 0.1732 ( 2721 PWs) bands (ev): 0.3946 0.3946 4.9102 4.9102 5.7003 5.7003 8.2114 8.2114 8.4546 8.4546 8.8330 8.8330 9.1427 9.1427 9.4534 9.4534 10.0744 10.0744 10.1216 10.1216 10.7480 10.7480 10.9152 10.9152 11.1165 11.1165 11.3294 11.3294 11.8045 11.8045 12.5273 12.5273 12.7367 12.7367 14.3921 14.3922 k = 0.0000 0.0000 0.1905 ( 2729 PWs) bands (ev): 0.4238 0.4238 4.9063 4.9063 5.7282 5.7282 8.1596 8.1596 8.4468 8.4468 8.8396 8.8396 9.1579 9.1579 9.3748 9.3748 10.1046 10.1046 10.1461 10.1461 10.7535 10.7535 10.9136 10.9136 11.0981 11.0981 11.3375 11.3375 11.7875 11.7875 12.4332 12.4332 12.7401 12.7401 14.3987 14.3987 k = 0.0000 0.0000 0.2078 ( 2729 PWs) bands (ev): 0.4557 0.4557 4.9023 4.9023 5.7582 5.7582 8.1052 8.1052 8.4389 8.4389 8.8474 8.8474 9.1732 9.1732 9.2934 9.2934 10.1358 10.1358 10.1723 10.1723 10.7582 10.7582 10.9116 10.9116 11.0784 11.0784 11.3430 11.3430 11.7691 11.7691 12.3412 12.3412 12.7447 12.7447 14.4075 14.4075 k = 0.0000 0.0000 0.2251 ( 2729 PWs) bands (ev): 0.4901 0.4901 4.8982 4.8982 5.7903 5.7903 8.0487 8.0487 8.4310 8.4310 8.8561 8.8561 9.1857 9.1857 9.2125 9.2125 10.1677 10.1677 10.2001 10.2001 10.7618 10.7618 10.9090 10.9090 11.0575 11.0575 11.3459 11.3459 11.7496 11.7496 12.2526 12.2526 12.7501 12.7501 14.4184 14.4184 k = 0.0000 0.0000 0.2424 ( 2721 PWs) bands (ev): 0.5270 0.5270 4.8942 4.8942 5.8242 5.8242 7.9905 7.9905 8.4231 8.4231 8.8660 8.8660 9.1212 9.1212 9.2068 9.2068 10.1996 10.1996 10.2293 10.2293 10.7637 10.7637 10.9056 10.9056 11.0355 11.0355 11.3463 11.3463 11.7290 11.7290 12.1686 12.1686 12.7566 12.7566 14.4311 14.4311 k = 0.0000 0.0000 0.2597 ( 2721 PWs) bands (ev): 0.5662 0.5662 4.8903 4.8903 5.8596 5.8596 7.9311 7.9311 8.4154 8.4154 8.8769 8.8769 9.0342 9.0342 9.2222 9.2222 10.2310 10.2310 10.2598 10.2598 10.7635 10.7635 10.9010 10.9010 11.0128 11.0128 11.3443 11.3443 11.7073 11.7073 12.0902 12.0902 12.7639 12.7639 14.4455 14.4455 k = 0.0000 0.0000 0.2771 ( 2727 PWs) bands (ev): 0.6077 0.6077 4.8866 4.8866 5.8963 5.8963 7.8710 7.8710 8.4079 8.4079 8.8889 8.8889 8.9456 8.9456 9.2381 9.2381 10.2612 10.2612 10.2915 10.2915 10.7607 10.7607 10.8949 10.8949 10.9895 10.9895 11.3403 11.3403 11.6847 11.6847 12.0184 12.0184 12.7720 12.7720 14.4615 14.4615 k = 0.0000 0.0000 0.2944 ( 2727 PWs) bands (ev): 0.6515 0.6515 4.8831 4.8831 5.9340 5.9340 7.8108 7.8108 8.4008 8.4008 8.8554 8.8554 8.9028 8.9028 9.2540 9.2540 10.2896 10.2896 10.3241 10.3241 10.7547 10.7547 10.8869 10.8869 10.9660 10.9660 11.3347 11.3347 11.6613 11.6613 11.9542 11.9542 12.7807 12.7807 14.4789 14.4789 k = 0.0000 0.0000 0.3117 ( 2727 PWs) bands (ev): 0.6974 0.6974 4.8799 4.8799 5.9722 5.9722 7.7512 7.7512 8.3941 8.3941 8.7654 8.7654 8.9171 8.9171 9.2698 9.2698 10.3153 10.3153 10.3577 10.3577 10.7450 10.7450 10.8768 10.8768 10.9428 10.9428 11.3279 11.3279 11.6371 11.6371 11.8983 11.8983 12.7901 12.7901 14.4975 14.4975 k = 0.0000 0.0000 0.3290 ( 2727 PWs) bands (ev): 0.7453 0.7453 4.8771 4.8771 6.0105 6.0105 7.6929 7.6929 8.3879 8.3879 8.6749 8.6749 8.9325 8.9325 9.2854 9.2854 10.3375 10.3375 10.3919 10.3919 10.7313 10.7313 10.8641 10.8641 10.9206 10.9206 11.3204 11.3204 11.6124 11.6124 11.8514 11.8514 12.7999 12.7999 14.5174 14.5174 k = 0.0000 0.0000 0.3463 ( 2743 PWs) bands (ev): 0.7952 0.7952 4.8747 4.8747 6.0483 6.0483 7.6368 7.6368 8.3822 8.3822 8.5844 8.5844 8.9492 8.9492 9.3007 9.3007 10.3552 10.3552 10.4267 10.4267 10.7129 10.7129 10.8488 10.8488 10.8999 10.8999 11.3125 11.3125 11.5871 11.5871 11.8138 11.8138 12.8099 12.8099 14.5384 14.5384 k = 0.0000 0.0000 0.3636 ( 2739 PWs) bands (ev): 0.8468 0.8468 4.8728 4.8728 6.0849 6.0849 7.5837 7.5837 8.3771 8.3771 8.4941 8.4941 8.9670 8.9670 9.3155 9.3155 10.3675 10.3675 10.4618 10.4618 10.6897 10.6897 10.8312 10.8312 10.8815 10.8815 11.3048 11.3048 11.5615 11.5615 11.7857 11.7857 12.8203 12.8203 14.5605 14.5605 k = 0.0000 0.0000 0.3810 ( 2743 PWs) bands (ev): 0.9001 0.9001 4.8714 4.8714 6.1196 6.1196 7.5348 7.5348 8.3722 8.3722 8.4047 8.4047 8.9858 8.9858 9.3299 9.3299 10.3734 10.3734 10.4967 10.4967 10.6620 10.6620 10.8118 10.8118 10.8657 10.8657 11.2976 11.2976 11.5355 11.5355 11.7668 11.7668 12.8307 12.8307 14.5835 14.5835 k = 0.0000 0.0000 0.3983 ( 2747 PWs) bands (ev): 0.9550 0.9550 4.8706 4.8706 6.1513 6.1513 7.4911 7.4911 8.3141 8.3141 8.3698 8.3698 9.0055 9.0055 9.3436 9.3436 10.3724 10.3724 10.5302 10.5302 10.6308 10.6308 10.7910 10.7910 10.8528 10.8528 11.2911 11.2911 11.5094 11.5094 11.7564 11.7564 12.8411 12.8411 14.6074 14.6074 k = 0.0000 0.0000 0.4156 ( 2745 PWs) bands (ev): 1.0112 1.0112 4.8704 4.8704 6.1792 6.1792 7.4539 7.4539 8.2258 8.2258 8.3666 8.3666 9.0262 9.0262 9.3566 9.3566 10.3642 10.3642 10.5542 10.5542 10.6046 10.6046 10.7690 10.7690 10.8431 10.8431 11.2856 11.2856 11.4833 11.4833 11.7540 11.7540 12.8514 12.8514 14.6321 14.6321 k = 0.0000 0.0000 0.4329 ( 2753 PWs) bands (ev): 1.0687 1.0687 4.8709 4.8709 6.2022 6.2022 7.4243 7.4243 8.1382 8.1382 8.3643 8.3643 9.0477 9.0477 9.3686 9.3686 10.3489 10.3489 10.5372 10.5372 10.6145 10.6145 10.7468 10.7468 10.8365 10.8365 11.2810 11.2810 11.4572 11.4572 11.7587 11.7587 12.8615 12.8615 14.6575 14.6575 k = 0.0000 0.0000 0.4502 ( 2753 PWs) bands (ev): 1.1272 1.1272 4.8720 4.8720 6.2195 6.2195 7.4036 7.4036 8.0517 8.0517 8.3629 8.3629 9.0701 9.0701 9.3796 9.3796 10.3271 10.3271 10.4977 10.4977 10.6398 10.6398 10.7274 10.7274 10.8325 10.8325 11.2776 11.2776 11.4313 11.4313 11.7698 11.7698 12.8714 12.8714 14.6836 14.6836 k = 0.0000 0.0000 0.4675 ( 2759 PWs) bands (ev): 1.1866 1.1866 4.8739 4.8739 6.2303 6.2303 7.3926 7.3926 7.9664 7.9664 8.3622 8.3622 9.0932 9.0932 9.3893 9.3893 10.2996 10.2996 10.4535 10.4535 10.6510 10.6510 10.7230 10.7230 10.8303 10.8303 11.2749 11.2749 11.4059 11.4059 11.7863 11.7863 12.8810 12.8810 14.7104 14.7104 k = 0.0000 0.0000 0.4849 ( 2755 PWs) bands (ev): 1.2467 1.2467 4.8765 4.8765 6.2343 6.2343 7.3917 7.3917 7.8825 7.8825 8.3624 8.3624 9.1169 9.1169 9.3977 9.3977 10.2672 10.2672 10.4076 10.4076 10.6363 10.6363 10.7436 10.7436 10.8291 10.8291 11.2730 11.2730 11.3812 11.3812 11.8077 11.8077 12.8904 12.8904 14.7376 14.7376 k = 0.0000 0.0000 0.5022 ( 2751 PWs) bands (ev): 1.3072 1.3072 4.8799 4.8799 6.2318 6.2318 7.4009 7.4009 7.8000 7.8000 8.3633 8.3633 9.1412 9.1412 9.4045 9.4045 10.2307 10.2307 10.3612 10.3612 10.6096 10.6096 10.7749 10.7749 10.8282 10.8282 11.2710 11.2710 11.3578 11.3578 11.8333 11.8333 12.8994 12.8994 14.7653 14.7653 k = 0.0000 0.0000 0.5195 ( 2747 PWs) bands (ev): 1.3681 1.3681 4.8840 4.8840 6.2234 6.2234 7.4198 7.4198 7.7192 7.7192 8.3650 8.3650 9.1659 9.1659 9.4095 9.4095 10.1908 10.1908 10.3148 10.3148 10.5790 10.5790 10.8088 10.8088 10.8270 10.8270 11.2679 11.2679 11.3368 11.3368 11.8627 11.8627 12.9080 12.9080 14.7935 14.7935 k = 0.0000 0.0000 0.5368 ( 2751 PWs) bands (ev): 1.4290 1.4290 4.8889 4.8889 6.2100 6.2100 7.4473 7.4473 7.6401 7.6401 8.3674 8.3674 9.1909 9.1909 9.4124 9.4124 10.1480 10.1480 10.2690 10.2690 10.5464 10.5464 10.8251 10.8251 10.8435 10.8435 11.2616 11.2616 11.3201 11.3201 11.8952 11.8952 12.9162 12.9162 14.8219 14.8219 k = 0.0000 0.0000 0.5541 ( 2751 PWs) bands (ev): 1.4897 1.4897 4.8945 4.8945 6.1929 6.1929 7.4825 7.4825 7.5629 7.5629 8.3706 8.3706 9.2162 9.2162 9.4132 9.4132 10.1030 10.1030 10.2242 10.2242 10.5129 10.5129 10.8224 10.8224 10.8780 10.8780 11.2497 11.2497 11.3103 11.3103 11.9306 11.9306 12.9240 12.9240 14.8504 14.8504 k = 0.0000 0.0000 0.5714 ( 2753 PWs) bands (ev): 1.5500 1.5500 4.9009 4.9009 6.1734 6.1734 7.4872 7.4872 7.5244 7.5244 8.3745 8.3745 9.2416 9.2416 9.4115 9.4115 10.0560 10.0560 10.1808 10.1808 10.4788 10.4788 10.8187 10.8187 10.9121 10.9121 11.2327 11.2327 11.3068 11.3068 11.9686 11.9686 12.9314 12.9314 14.8791 14.8791 k = 0.0000 0.0000 0.5888 ( 2755 PWs) bands (ev): 1.6096 1.6096 4.9080 4.9080 6.1527 6.1527 7.4141 7.4141 7.5710 7.5710 8.3790 8.3790 9.2670 9.2670 9.4073 9.4073 10.0075 10.0075 10.1390 10.1390 10.4444 10.4444 10.8141 10.8141 10.9455 10.9455 11.2130 11.2130 11.3072 11.3072 12.0089 12.0089 12.9384 12.9384 14.9075 14.9075 k = 0.0000 0.0000 0.6061 ( 2753 PWs) bands (ev): 1.6682 1.6682 4.9159 4.9159 6.1320 6.1320 7.3429 7.3429 7.6218 7.6218 8.3842 8.3842 9.2922 9.2922 9.4003 9.4003 9.9579 9.9579 10.0991 10.0991 10.4100 10.4100 10.8086 10.8086 10.9781 10.9781 11.1923 11.1923 11.3097 11.3097 12.0512 12.0512 12.9449 12.9449 14.9352 14.9352 k = 0.0000 0.0000 0.6234 ( 2753 PWs) bands (ev): 1.7257 1.7257 4.9244 4.9244 6.1122 6.1122 7.2738 7.2738 7.6756 7.6756 8.3900 8.3900 9.3170 9.3170 9.3904 9.3904 9.9074 9.9074 10.0612 10.0612 10.3759 10.3759 10.8024 10.8024 11.0097 11.0097 11.1716 11.1716 11.3134 11.3134 12.0953 12.0953 12.9511 12.9511 14.9615 14.9615 k = 0.0000 0.0000 0.6407 ( 2749 PWs) bands (ev): 1.7818 1.7818 4.9335 4.9335 6.0942 6.0942 7.2071 7.2071 7.7315 7.7315 8.3962 8.3962 9.3414 9.3414 9.3774 9.3774 9.8566 9.8566 10.0254 10.0254 10.3421 10.3421 10.7957 10.7957 11.0401 11.0401 11.1513 11.1513 11.3178 11.3178 12.1409 12.1409 12.9570 12.9570 14.9841 14.9841 k = 0.0000 0.0000 0.6580 ( 2745 PWs) bands (ev): 1.8361 1.8361 4.9432 4.9432 6.0787 6.0787 7.1427 7.1427 7.7886 7.7886 8.4030 8.4030 9.3606 9.3606 9.3658 9.3658 9.8057 9.8057 9.9918 9.9918 10.3089 10.3089 10.7886 10.7886 11.0690 11.0690 11.1319 11.1319 11.3227 11.3227 12.1879 12.1879 12.9624 12.9624 14.9980 14.9980 k = 0.0000 0.0000 0.6753 ( 2741 PWs) bands (ev): 1.8886 1.8886 4.9534 4.9534 6.0662 6.0662 7.0807 7.0807 7.8462 7.8462 8.4102 8.4102 9.3422 9.3422 9.3875 9.3875 9.7552 9.7552 9.9603 9.9603 10.2764 10.2764 10.7814 10.7814 11.0947 11.0947 11.1151 11.1151 11.3279 11.3279 12.2360 12.2360 12.9676 12.9676 14.9986 14.9986 k = 0.0000 0.0000 0.6927 ( 2741 PWs) bands (ev): 1.9389 1.9389 4.9641 4.9641 6.0573 6.0573 7.0212 7.0212 7.9035 7.9035 8.4178 8.4178 9.3203 9.3203 9.4083 9.4083 9.7060 9.7060 9.9310 9.9310 10.2447 10.2447 10.7741 10.7741 11.0917 11.0917 11.1264 11.1264 11.3333 11.3333 12.2849 12.2849 12.9723 12.9723 14.9902 14.9902 k = 0.0000 0.0000 0.7100 ( 2741 PWs) bands (ev): 1.9869 1.9869 4.9752 4.9752 6.0523 6.0523 6.9642 6.9642 7.9599 7.9599 8.4256 8.4256 9.2957 9.2957 9.4264 9.4264 9.6590 9.6590 9.9036 9.9036 10.2140 10.2140 10.7671 10.7671 11.0752 11.0752 11.1505 11.1505 11.3388 11.3388 12.3345 12.3345 12.9767 12.9767 14.9778 14.9778 k = 0.0000 0.0000 0.7273 ( 2737 PWs) bands (ev): 2.0323 2.0323 4.9866 4.9866 6.0514 6.0514 6.9098 6.9098 8.0148 8.0148 8.4337 8.4337 9.2687 9.2687 9.4397 9.4397 9.6166 9.6166 9.8782 9.8782 10.1843 10.1843 10.7604 10.7604 11.0590 11.0590 11.1739 11.1739 11.3443 11.3443 12.3843 12.3843 12.9808 12.9808 14.9637 14.9637 k = 0.0000 0.0000 0.7446 ( 2741 PWs) bands (ev): 2.0751 2.0751 4.9982 4.9982 6.0548 6.0548 6.8580 6.8580 8.0674 8.0674 8.4419 8.4419 9.2396 9.2396 9.4437 9.4437 9.5835 9.5835 9.8546 9.8546 10.1558 10.1558 10.7541 10.7541 11.0435 11.0435 11.1958 11.1958 11.3498 11.3498 12.4340 12.4340 12.9846 12.9846 14.9488 14.9488 k = 0.0000 0.0000 0.7619 ( 2734 PWs) bands (ev): 2.1151 2.1151 5.0100 5.0100 6.0624 6.0624 6.8090 6.8090 8.1173 8.1173 8.4503 8.4503 9.2090 9.2090 9.4320 9.4320 9.5662 9.5662 9.8328 9.8328 10.1285 10.1285 10.7485 10.7485 11.0291 11.0291 11.2161 11.2161 11.3553 11.3553 12.4834 12.4834 12.9881 12.9881 14.9338 14.9338 k = 0.0000 0.0000 0.7792 ( 2738 PWs) bands (ev): 2.1523 2.1523 5.0218 5.0218 6.0741 6.0741 6.7626 6.7626 8.1637 8.1637 8.4586 8.4586 9.1774 9.1774 9.4046 9.4046 9.5650 9.5650 9.8125 9.8125 10.1025 10.1025 10.7434 10.7434 11.0156 11.0156 11.2347 11.2347 11.3606 11.3606 12.5320 12.5320 12.9913 12.9913 14.9188 14.9188 k = 0.0000 0.0000 0.7965 ( 2742 PWs) bands (ev): 2.1865 2.1865 5.0336 5.0336 6.0899 6.0899 6.7191 6.7191 8.2059 8.2059 8.4669 8.4669 9.1453 9.1453 9.3687 9.3687 9.5726 9.5726 9.7938 9.7938 10.0779 10.0779 10.7391 10.7391 11.0031 11.0031 11.2517 11.2517 11.3657 11.3657 12.5793 12.5793 12.9942 12.9942 14.9040 14.9040 k = 0.0000 0.0000 0.8139 ( 2752 PWs) bands (ev): 2.2178 2.2178 5.0452 5.0452 6.1094 6.1094 6.6784 6.6784 8.2434 8.2434 8.4750 8.4750 9.1136 9.1136 9.3301 9.3301 9.5836 9.5836 9.7765 9.7765 10.0547 10.0547 10.7354 10.7354 10.9917 10.9917 11.2672 11.2672 11.3706 11.3706 12.6249 12.6249 12.9969 12.9969 14.8886 14.8886 k = 0.0000 0.0000 0.8312 ( 2752 PWs) bands (ev): 2.2462 2.2462 5.0566 5.0566 6.1322 6.1322 6.6406 6.6406 8.2755 8.2755 8.4829 8.4829 9.0831 9.0831 9.2914 9.2914 9.5957 9.5957 9.7607 9.7607 10.0331 10.0331 10.7326 10.7326 10.9812 10.9812 11.2809 11.2809 11.3753 11.3753 12.6685 12.6685 12.9993 12.9993 14.8616 14.8616 k = 0.0000 0.0000 0.8485 ( 2748 PWs) bands (ev): 2.2718 2.2718 5.0675 5.0675 6.1578 6.1578 6.6057 6.6057 8.3017 8.3017 8.4904 8.4904 9.0546 9.0546 9.2539 9.2539 9.6076 9.6076 9.7464 9.7464 10.0129 10.0129 10.7304 10.7304 10.9718 10.9718 11.2932 11.2932 11.3797 11.3797 12.7095 12.7095 13.0015 13.0015 14.8200 14.8200 k = 0.0000 0.0000 0.8658 ( 2756 PWs) bands (ev): 2.2946 2.2946 5.0780 5.0780 6.1856 6.1856 6.5737 6.5737 8.3215 8.3215 8.4975 8.4975 9.0289 9.0289 9.2183 9.2183 9.6188 9.6188 9.7334 9.7334 9.9943 9.9943 10.7288 10.7288 10.9634 10.9634 11.3040 11.3040 11.3839 11.3839 12.7476 12.7476 13.0034 13.0034 14.7821 14.7821 k = 0.0000 0.0000 0.8831 ( 2758 PWs) bands (ev): 2.3147 2.3147 5.0879 5.0879 6.2150 6.2150 6.5446 6.5446 8.3347 8.3347 8.5040 8.5040 9.0068 9.0068 9.1851 9.1851 9.6291 9.6291 9.7219 9.7219 9.9774 9.9774 10.7278 10.7278 10.9559 10.9559 11.3134 11.3134 11.3877 11.3877 12.7823 12.7823 13.0052 13.0052 14.7501 14.7501 k = 0.0000 0.0000 0.9004 ( 2754 PWs) bands (ev): 2.3322 2.3322 5.0971 5.0971 6.2450 6.2450 6.5186 6.5186 8.3416 8.3416 8.5099 8.5099 8.9888 8.9888 9.1547 9.1547 9.6385 9.6385 9.7117 9.7117 9.9622 9.9622 10.7273 10.7273 10.9493 10.9493 11.3215 11.3215 11.3911 11.3911 12.8135 12.8135 13.0067 13.0067 14.7242 14.7242 k = 0.0000 0.0000 0.9178 ( 2746 PWs) bands (ev): 2.3473 2.3473 5.1055 5.1055 6.2749 6.2749 6.4956 6.4956 8.3426 8.3426 8.5151 8.5151 8.9748 8.9748 9.1272 9.1272 9.6467 9.6467 9.7030 9.7030 9.9488 9.9488 10.7273 10.7273 10.9436 10.9436 11.3284 11.3284 11.3942 11.3942 12.8411 12.8411 13.0082 13.0082 14.7038 14.7038 k = 0.0000 0.0000 0.9351 ( 2746 PWs) bands (ev): 2.3601 2.3601 5.1130 5.1130 6.3037 6.3037 6.4755 6.4755 8.3389 8.3389 8.5197 8.5197 8.9647 8.9647 9.1030 9.1030 9.6538 9.6538 9.6955 9.6955 9.9370 9.9370 10.7274 10.7274 10.9388 10.9388 11.3341 11.3341 11.3969 11.3969 12.8647 12.8647 13.0093 13.0093 14.6883 14.6883 k = 0.0000 0.0000 0.9524 ( 2756 PWs) bands (ev): 2.3707 2.3707 5.1196 5.1196 6.3303 6.3303 6.4586 6.4586 8.3319 8.3319 8.5237 8.5237 8.9578 8.9578 9.0822 9.0822 9.6597 9.6597 9.6894 9.6894 9.9269 9.9269 10.7277 10.7277 10.9348 10.9348 11.3386 11.3386 11.3993 11.3993 12.8844 12.8844 13.0103 13.0103 14.6769 14.6769 k = 0.0000 0.0000 0.9697 ( 2754 PWs) bands (ev): 2.3792 2.3792 5.1250 5.1250 6.3538 6.3538 6.4447 6.4447 8.3231 8.3231 8.5269 8.5269 8.9535 8.9535 9.0650 9.0650 9.6646 9.6646 9.6845 9.6845 9.9187 9.9187 10.7281 10.7281 10.9315 10.9315 11.3423 11.3423 11.4012 11.4012 12.9004 12.9004 13.0111 13.0111 14.6688 14.6688 k = 0.0000 0.0000 0.9870 ( 2760 PWs) bands (ev): 2.3857 2.3857 5.1293 5.1293 6.3733 6.3733 6.4339 6.4339 8.3143 8.3143 8.5295 8.5295 8.9510 8.9510 9.0514 9.0514 9.6682 9.6682 9.6808 9.6808 9.9123 9.9123 10.7286 10.7286 10.9290 10.9290 11.3451 11.3451 11.4027 11.4027 12.9126 12.9126 13.0117 13.0117 14.6635 14.6635 k = 0.0000 0.0000 1.0043 ( 2756 PWs) bands (ev): 2.3903 2.3903 5.1324 5.1324 6.3878 6.3878 6.4261 6.4261 8.3068 8.3068 8.5314 8.5314 8.9497 8.9497 9.0417 9.0417 9.6706 9.6706 9.6785 9.6785 9.9078 9.9078 10.7290 10.7290 10.9274 10.9274 11.3470 11.3470 11.4038 11.4038 12.9212 12.9212 13.0121 13.0121 14.6601 14.6601 k = 0.0000 0.0000 1.0217 ( 2752 PWs) bands (ev): 2.3930 2.3930 5.1343 5.1343 6.3969 6.3969 6.4215 6.4215 8.3019 8.3019 8.5325 8.5325 8.9491 8.9491 9.0358 9.0358 9.6717 9.6717 9.6773 9.6773 9.9051 9.9051 10.7294 10.7294 10.9263 10.9263 11.3482 11.3482 11.4044 11.4044 12.9264 12.9264 13.0123 13.0123 14.6583 14.6583 k = 0.0000 0.0000 1.0390 ( 2756 PWs) bands (ev): 2.3939 2.3939 5.1349 5.1349 6.3999 6.3999 6.4199 6.4199 8.3001 8.3001 8.5329 8.5329 8.9490 8.9490 9.0339 9.0339 9.6720 9.6720 9.6770 9.6770 9.9042 9.9042 10.7294 10.7294 10.9259 10.9259 11.3485 11.3485 11.4046 11.4046 12.9281 12.9281 13.0124 13.0124 14.6577 14.6577 k = 0.0000 0.0000 1.0390 ( 2756 PWs) bands (ev): 2.3939 2.3939 5.1349 5.1349 6.3999 6.3999 6.4199 6.4199 8.3001 8.3001 8.5329 8.5329 8.9490 8.9490 9.0339 9.0339 9.6720 9.6720 9.6770 9.6770 9.9042 9.9042 10.7294 10.7294 10.9259 10.9259 11.3485 11.3485 11.4046 11.4046 12.9281 12.9281 13.0124 13.0124 14.6577 14.6577 k =-0.0084 0.0152 1.0390 ( 2752 PWs) bands (ev): 2.3942 2.3942 5.1268 5.1268 6.4011 6.4011 6.4281 6.4281 8.2963 8.2963 8.5313 8.5313 8.9517 8.9517 9.0334 9.0334 9.6707 9.6707 9.6772 9.6772 9.9045 9.9045 10.7300 10.7300 10.9276 10.9276 11.3485 11.3485 11.4058 11.4058 12.9279 12.9279 13.0131 13.0131 14.6566 14.6567 k =-0.0167 0.0305 1.0390 ( 2756 PWs) bands (ev): 2.3949 2.3949 5.1030 5.1030 6.4047 6.4047 6.4521 6.4521 8.2848 8.2848 8.5270 8.5270 8.9594 8.9594 9.0320 9.0320 9.6662 9.6662 9.6785 9.6785 9.9054 9.9054 10.7317 10.7317 10.9326 10.9326 11.3483 11.3483 11.4094 11.4094 12.9272 12.9272 13.0152 13.0152 14.6534 14.6534 k =-0.0251 0.0457 1.0390 ( 2756 PWs) bands (ev): 2.3961 2.3961 5.0653 5.0653 6.4107 6.4107 6.4902 6.4902 8.2658 8.2658 8.5204 8.5204 8.9717 8.9717 9.0297 9.0297 9.6582 9.6582 9.6813 9.6813 9.9067 9.9067 10.7344 10.7344 10.9409 10.9409 11.3480 11.3480 11.4153 11.4153 12.9261 12.9261 13.0188 13.0188 14.6478 14.6478 k =-0.0335 0.0610 1.0390 ( 2770 PWs) bands (ev): 2.3977 2.3977 5.0159 5.0159 6.4191 6.4191 6.5400 6.5400 8.2397 8.2397 8.5124 8.5124 8.9874 8.9874 9.0265 9.0265 9.6473 9.6473 9.6853 9.6853 9.9082 9.9082 10.7383 10.7383 10.9524 10.9524 11.3476 11.3476 11.4236 11.4236 12.9245 12.9245 13.0238 13.0238 14.6397 14.6397 k =-0.0419 0.0762 1.0390 ( 2770 PWs) bands (ev): 2.3997 2.3997 4.9571 4.9571 6.4298 6.4298 6.5992 6.5992 8.2073 8.2073 8.5035 8.5035 9.0054 9.0054 9.0229 9.0229 9.6340 9.6340 9.6904 9.6904 9.9096 9.9096 10.7434 10.7434 10.9671 10.9671 11.3470 11.3470 11.4343 11.4343 12.9225 12.9225 13.0304 13.0304 14.6289 14.6289 k =-0.0502 0.0915 1.0390 ( 2770 PWs) bands (ev): 2.4020 2.4020 4.8910 4.8910 6.4429 6.4429 6.6656 6.6656 8.1692 8.1692 8.4941 8.4941 9.0152 9.0152 9.0285 9.0285 9.6184 9.6184 9.6968 9.6968 9.9106 9.9106 10.7496 10.7496 10.9851 10.9851 11.3464 11.3464 11.4473 11.4473 12.9201 12.9201 13.0387 13.0387 14.6152 14.6152 k =-0.0586 0.1067 1.0390 ( 2772 PWs) bands (ev): 2.4045 2.4045 4.8194 4.8194 6.4583 6.4583 6.7374 6.7374 8.1263 8.1263 8.4844 8.4844 9.0102 9.0102 9.0496 9.0496 9.6011 9.6011 9.7044 9.7044 9.9111 9.9111 10.7570 10.7570 11.0061 11.0061 11.3456 11.3456 11.4626 11.4626 12.9174 12.9174 13.0485 13.0485 14.5984 14.5984 k =-0.0670 0.1220 1.0390 ( 2772 PWs) bands (ev): 2.4071 2.4071 4.7437 4.7437 6.4760 6.4760 6.8130 6.8130 8.0796 8.0796 8.4746 8.4746 9.0034 9.0034 9.0726 9.0726 9.5823 9.5823 9.7132 9.7132 9.9109 9.9109 10.7655 10.7655 11.0302 11.0302 11.3447 11.3447 11.4802 11.4802 12.9143 12.9143 13.0601 13.0601 14.5784 14.5784 k =-0.0753 0.1372 1.0390 ( 2768 PWs) bands (ev): 2.4097 2.4097 4.6651 4.6651 6.4960 6.4960 6.8911 6.8911 8.0299 8.0299 8.4645 8.4645 8.9956 8.9956 9.0964 9.0964 9.5623 9.5623 9.7232 9.7232 9.9097 9.9097 10.7753 10.7753 11.0574 11.0574 11.3438 11.3438 11.5002 11.5002 12.9108 12.9108 13.0735 13.0735 14.5551 14.5551 k =-0.0753 0.1372 1.0390 ( 2768 PWs) bands (ev): 2.4097 2.4097 4.6651 4.6651 6.4960 6.4960 6.8911 6.8911 8.0299 8.0299 8.4645 8.4645 8.9956 8.9956 9.0964 9.0964 9.5623 9.5623 9.7232 9.7232 9.9097 9.9097 10.7753 10.7753 11.0574 11.0574 11.3438 11.3438 11.5002 11.5002 12.9108 12.9108 13.0735 13.0735 14.5551 14.5551 k =-0.0812 0.1480 1.0267 ( 2766 PWs) bands (ev): 2.4111 2.4111 4.6084 4.6084 6.5093 6.5093 6.9476 6.9476 7.9953 7.9953 8.4567 8.4567 8.9905 8.9905 9.1139 9.1139 9.5475 9.5475 9.7312 9.7312 9.9087 9.9087 10.7827 10.7827 11.0781 11.0781 11.3428 11.3428 11.5155 11.5155 12.9074 12.9074 13.0840 13.0840 14.5372 14.5372 k =-0.0871 0.1587 1.0145 ( 2764 PWs) bands (ev): 2.4117 2.4117 4.5511 4.5511 6.5192 6.5192 7.0053 7.0053 7.9638 7.9638 8.4475 8.4475 8.9866 8.9866 9.1324 9.1324 9.5322 9.5322 9.7404 9.7404 9.9080 9.9080 10.7903 10.7903 11.0998 11.0998 11.3412 11.3412 11.5316 11.5316 12.9024 12.9024 13.0957 13.0957 14.5191 14.5191 k =-0.0930 0.1695 1.0022 ( 2764 PWs) bands (ev): 2.4116 2.4116 4.4935 4.4935 6.5251 6.5251 7.0637 7.0637 7.9360 7.9360 8.4369 8.4369 8.9840 8.9840 9.1520 9.1520 9.5165 9.5165 9.7508 9.7508 9.9074 9.9074 10.7981 10.7981 11.1222 11.1222 11.3390 11.3390 11.5486 11.5486 12.8959 12.8959 13.1084 13.1084 14.5010 14.5010 k =-0.0989 0.1802 0.9900 ( 2764 PWs) bands (ev): 2.4108 2.4108 4.4359 4.4359 6.5266 6.5266 7.1227 7.1227 7.9127 7.9127 8.4249 8.4249 8.9826 8.9826 9.1726 9.1726 9.5007 9.5007 9.7625 9.7625 9.9070 9.9070 10.8059 10.8059 11.1448 11.1448 11.3363 11.3363 11.5664 11.5664 12.8879 12.8879 13.1224 13.1224 14.4834 14.4834 k =-0.1048 0.1910 0.9777 ( 2764 PWs) bands (ev): 2.4093 2.4093 4.3786 4.3786 6.5234 6.5234 7.1817 7.1817 7.8943 7.8943 8.4116 8.4116 8.9821 8.9821 9.1945 9.1945 9.4850 9.4850 9.7753 9.7753 9.9066 9.9066 10.8137 10.8137 11.1672 11.1672 11.3330 11.3330 11.5850 11.5850 12.8784 12.8784 13.1376 13.1376 14.4665 14.4665 k =-0.1107 0.2017 0.9654 ( 2761 PWs) bands (ev): 2.4073 2.4073 4.3217 4.3217 6.5153 6.5153 7.2407 7.2407 7.8812 7.8812 8.3971 8.3971 8.9826 8.9826 9.2175 9.2175 9.4695 9.4695 9.7895 9.7895 9.9064 9.9064 10.8213 10.8213 11.1888 11.1888 11.3294 11.3294 11.6043 11.6043 12.8677 12.8677 13.1542 13.1542 14.4504 14.4504 k =-0.1166 0.2125 0.9532 ( 2763 PWs) bands (ev): 2.4046 2.4046 4.2655 4.2655 6.5022 6.5022 7.2992 7.2992 7.8735 7.8735 8.3814 8.3814 8.9838 8.9838 9.2417 9.2417 9.4545 9.4545 9.8049 9.8049 9.9060 9.9060 10.8288 10.8288 11.2089 11.2089 11.3258 11.3258 11.6244 11.6244 12.8555 12.8555 13.1722 13.1722 14.4351 14.4351 k =-0.1225 0.2232 0.9409 ( 2759 PWs) bands (ev): 2.4015 2.4015 4.2102 4.2102 6.4843 6.4843 7.3572 7.3572 7.8712 7.8712 8.3648 8.3648 8.9856 8.9856 9.2673 9.2673 9.4402 9.4402 9.8215 9.8215 9.9057 9.9057 10.8360 10.8360 11.2264 11.2264 11.3229 11.3229 11.6452 11.6452 12.8421 12.8421 13.1916 13.1916 14.4204 14.4204 k =-0.1284 0.2339 0.9287 ( 2753 PWs) bands (ev): 2.3979 2.3979 4.1558 4.1558 6.4619 6.4619 7.4143 7.4143 7.8742 7.8742 8.3473 8.3473 8.9880 8.9880 9.2940 9.2940 9.4269 9.4269 9.8393 9.8393 9.9052 9.9052 10.8429 10.8429 11.2396 11.2396 11.3221 11.3221 11.6668 11.6668 12.8274 12.8274 13.2125 13.2125 14.4058 14.4058 k =-0.1343 0.2447 0.9164 ( 2753 PWs) bands (ev): 2.3939 2.3939 4.1026 4.1026 6.4353 6.4353 7.4703 7.4703 7.8820 7.8820 8.3290 8.3290 8.9906 8.9906 9.3219 9.3219 9.4150 9.4150 9.8582 9.8582 9.9045 9.9045 10.8493 10.8493 11.2467 11.2467 11.3248 11.3248 11.6889 11.6889 12.8115 12.8115 13.2347 13.2347 14.3909 14.3909 k =-0.1402 0.2554 0.9042 ( 2753 PWs) bands (ev): 2.3895 2.3895 4.0507 4.0507 6.4052 6.4052 7.5251 7.5251 7.8944 7.8944 8.3103 8.3103 8.9934 8.9934 9.3503 9.3503 9.4051 9.4051 9.8780 9.8780 9.9037 9.9037 10.8551 10.8551 11.2470 11.2470 11.3315 11.3315 11.7118 11.7118 12.7943 12.7943 13.2582 13.2582 14.3751 14.3751 k =-0.1461 0.2662 0.8919 ( 2757 PWs) bands (ev): 2.3848 2.3848 4.0001 4.0001 6.3720 6.3720 7.5785 7.5785 7.9106 7.9106 8.2911 8.2911 8.9964 8.9964 9.3753 9.3753 9.4013 9.4013 9.8958 9.8958 9.9057 9.9057 10.8605 10.8605 11.2418 11.2418 11.3409 11.3409 11.7354 11.7354 12.7759 12.7759 13.2827 13.2827 14.3581 14.3581 k =-0.1520 0.2769 0.8797 ( 2752 PWs) bands (ev): 2.3799 2.3799 3.9509 3.9509 6.3364 6.3364 7.6303 7.6303 7.9303 7.9303 8.2716 8.2716 8.9993 8.9993 9.3801 9.3801 9.4206 9.4206 9.8981 9.8981 9.9238 9.9238 10.8653 10.8653 11.2327 11.2327 11.3509 11.3509 11.7595 11.7595 12.7563 12.7563 13.3083 13.3083 14.3397 14.3397 k =-0.1579 0.2877 0.8674 ( 2748 PWs) bands (ev): 2.3747 2.3747 3.9034 3.9034 6.2989 6.2989 7.6804 7.6804 7.9528 7.9528 8.2521 8.2521 9.0022 9.0022 9.3759 9.3759 9.4519 9.4519 9.8959 9.8959 9.9468 9.9468 10.8695 10.8695 11.2210 11.2210 11.3606 11.3606 11.7843 11.7843 12.7355 12.7355 13.3346 13.3346 14.3197 14.3197 k =-0.1638 0.2984 0.8551 ( 2740 PWs) bands (ev): 2.3693 2.3693 3.8574 3.8574 6.2601 6.2601 7.7286 7.7286 7.9776 7.9776 8.2327 8.2327 9.0051 9.0051 9.3721 9.3721 9.4857 9.4857 9.8928 9.8928 9.9710 9.9710 10.8730 10.8730 11.2073 11.2073 11.3692 11.3692 11.8097 11.8097 12.7133 12.7133 13.3614 13.3614 14.2979 14.2979 k =-0.1697 0.3091 0.8429 ( 2742 PWs) bands (ev): 2.3638 2.3638 3.8132 3.8132 6.2205 6.2205 7.7747 7.7747 8.0041 8.0041 8.2135 8.2135 9.0079 9.0079 9.3697 9.3697 9.5208 9.5208 9.8889 9.8889 9.9962 9.9962 10.8759 10.8759 11.1921 11.1921 11.3764 11.3764 11.8355 11.8355 12.6898 12.6898 13.3883 13.3883 14.2741 14.2741 k =-0.1756 0.3199 0.8306 ( 2742 PWs) bands (ev): 2.3582 2.3582 3.7707 3.7707 6.1806 6.1806 7.8187 7.8187 8.0317 8.0317 8.1949 8.1949 9.0109 9.0109 9.3689 9.3689 9.5570 9.5570 9.8842 9.8842 10.0221 10.0221 10.8782 10.8782 11.1755 11.1755 11.3824 11.3824 11.8618 11.8618 12.6649 12.6649 13.4150 13.4150 14.2479 14.2479 k =-0.1815 0.3306 0.8184 ( 2738 PWs) bands (ev): 2.3526 2.3526 3.7301 3.7301 6.1408 6.1408 7.8602 7.8602 8.0596 8.0596 8.1773 8.1773 9.0140 9.0140 9.3698 9.3698 9.5940 9.5940 9.8786 9.8786 10.0488 10.0488 10.8799 10.8799 11.1577 11.1577 11.3873 11.3873 11.8886 11.8886 12.6386 12.6386 13.4411 13.4411 14.2189 14.2189 k =-0.1874 0.3414 0.8061 ( 2738 PWs) bands (ev): 2.3470 2.3470 3.6914 3.6914 6.1014 6.1014 7.8994 7.8994 8.0863 8.0863 8.1621 8.1621 9.0175 9.0175 9.3722 9.3722 9.6315 9.6315 9.8721 9.8721 10.0761 10.0761 10.8810 10.8810 11.1388 11.1388 11.3914 11.3914 11.9156 11.9156 12.6107 12.6107 13.4663 13.4663 14.1864 14.1864 k =-0.1933 0.3521 0.7939 ( 2730 PWs) bands (ev): 2.3414 2.3414 3.6547 3.6547 6.0628 6.0628 7.9359 7.9359 8.1060 8.1060 8.1548 8.1548 9.0215 9.0215 9.3760 9.3760 9.6693 9.6693 9.8647 9.8647 10.1038 10.1038 10.8816 10.8816 11.1187 11.1187 11.3952 11.3952 11.9429 11.9429 12.5811 12.5811 13.4901 13.4901 14.1501 14.1501 k =-0.1992 0.3629 0.7816 ( 2728 PWs) bands (ev): 2.3360 2.3360 3.6199 3.6199 6.0254 6.0254 7.9697 7.9697 8.1068 8.1068 8.1668 8.1668 9.0262 9.0262 9.3811 9.3811 9.7071 9.7071 9.8564 9.8564 10.1320 10.1320 10.8818 10.8818 11.0975 11.0975 11.3990 11.3990 11.9703 11.9703 12.5499 12.5499 13.5121 13.5121 14.1099 14.1099 k =-0.2051 0.3736 0.7694 ( 2732 PWs) bands (ev): 2.3307 2.3307 3.5872 3.5872 5.9893 5.9893 8.0007 8.0007 8.0958 8.0958 8.1912 8.1912 9.0317 9.0317 9.3873 9.3873 9.7445 9.7445 9.8472 9.8472 10.1605 10.1605 10.8816 10.8816 11.0752 11.0752 11.4036 11.4036 11.9976 11.9976 12.5167 12.5167 13.5321 13.5321 14.0663 14.0663 k =-0.2110 0.3843 0.7571 ( 2735 PWs) bands (ev): 2.3256 2.3256 3.5566 3.5566 5.9549 5.9549 8.0285 8.0285 8.0826 8.0826 8.2182 8.2182 9.0380 9.0380 9.3944 9.3944 9.7811 9.7811 9.8373 9.8373 10.1894 10.1894 10.8811 10.8811 11.0517 11.0517 11.4094 11.4094 12.0248 12.0248 12.4817 12.4817 13.5498 13.5498 14.0201 14.0201 k =-0.2169 0.3951 0.7448 ( 2734 PWs) bands (ev): 2.3207 2.3207 3.5281 3.5281 5.9223 5.9223 8.0511 8.0511 8.0719 8.0719 8.2453 8.2453 9.0451 9.0451 9.4022 9.4022 9.8136 9.8136 9.8297 9.8297 10.2185 10.2185 10.8802 10.8802 11.0270 11.0270 11.4171 11.4171 12.0516 12.0516 12.4447 12.4447 13.5651 13.5651 13.9728 13.9728 k =-0.2228 0.4058 0.7326 ( 2732 PWs) bands (ev): 2.3160 2.3160 3.5018 3.5018 5.8916 5.8916 8.0514 8.0514 8.0812 8.0812 8.2717 8.2717 9.0531 9.0531 9.4108 9.4108 9.8118 9.8118 9.8540 9.8540 10.2480 10.2480 10.8792 10.8792 11.0011 11.0011 11.4271 11.4271 12.0778 12.0778 12.4057 12.4057 13.5777 13.5777 13.9257 13.9257 k =-0.2287 0.4166 0.7203 ( 2731 PWs) bands (ev): 2.3116 2.3116 3.4776 3.4776 5.8632 5.8632 8.0403 8.0403 8.1001 8.1001 8.2968 8.2968 9.0618 9.0618 9.4199 9.4199 9.7997 9.7997 9.8861 9.8861 10.2779 10.2779 10.8780 10.8780 10.9739 10.9739 11.4399 11.4399 12.1031 12.1031 12.3649 12.3649 13.5879 13.5879 13.8801 13.8801 k =-0.2346 0.4273 0.7081 ( 2729 PWs) bands (ev): 2.3076 2.3076 3.4557 3.4557 5.8370 5.8370 8.0292 8.0292 8.1175 8.1175 8.3203 8.3203 9.0710 9.0710 9.4293 9.4293 9.7866 9.7866 9.9164 9.9164 10.3084 10.3084 10.8767 10.8767 10.9455 10.9455 11.4559 11.4559 12.1271 12.1271 12.3224 12.3224 13.5955 13.5955 13.8370 13.8370 k =-0.2405 0.4381 0.6958 ( 2731 PWs) bands (ev): 2.3039 2.3039 3.4361 3.4361 5.8133 5.8133 8.0188 8.0188 8.1326 8.1326 8.3421 8.3421 9.0805 9.0805 9.4391 9.4391 9.7729 9.7729 9.9442 9.9442 10.3395 10.3395 10.8750 10.8750 10.9161 10.9161 11.4752 11.4752 12.1493 12.1493 12.2789 12.2789 13.6008 13.6008 13.7973 13.7973 k =-0.2464 0.4488 0.6836 ( 2729 PWs) bands (ev): 2.3006 2.3006 3.4186 3.4186 5.7922 5.7922 8.0096 8.0096 8.1455 8.1455 8.3618 8.3618 9.0899 9.0899 9.4491 9.4491 9.7590 9.7590 9.9690 9.9690 10.3712 10.3712 10.8717 10.8717 10.8873 10.8873 11.4978 11.4978 12.1681 12.1681 12.2360 12.2360 13.6040 13.6040 13.7616 13.7616 k =-0.2523 0.4595 0.6713 ( 2729 PWs) bands (ev): 2.2976 2.2976 3.4035 3.4035 5.7737 5.7737 8.0014 8.0014 8.1563 8.1563 8.3793 8.3793 9.0990 9.0990 9.4590 9.4590 9.7451 9.7451 9.9905 9.9905 10.4037 10.4037 10.8505 10.8505 10.8753 10.8753 11.5233 11.5233 12.1703 12.1703 12.2073 12.2073 13.6053 13.6053 13.7306 13.7306 k =-0.2582 0.4703 0.6591 ( 2725 PWs) bands (ev): 2.2951 2.2951 3.3907 3.3907 5.7579 5.7579 7.9944 7.9944 8.1651 8.1651 8.3945 8.3945 9.1075 9.1075 9.4687 9.4687 9.7319 9.7319 10.0087 10.0087 10.4368 10.4368 10.8188 10.8188 10.8733 10.8733 11.5512 11.5512 12.1348 12.1348 12.2143 12.2143 13.6050 13.6050 13.7047 13.7047 k =-0.2641 0.4810 0.6468 ( 2723 PWs) bands (ev): 2.2930 2.2930 3.3802 3.3802 5.7449 5.7449 7.9886 7.9886 8.1721 8.1721 8.4071 8.4071 9.1149 9.1149 9.4777 9.4777 9.7195 9.7195 10.0235 10.0235 10.4701 10.4701 10.7860 10.7860 10.8722 10.8722 11.5805 11.5805 12.0926 12.0926 12.2270 12.2270 13.6033 13.6033 13.6840 13.6840 k =-0.2700 0.4918 0.6345 ( 2718 PWs) bands (ev): 2.2914 2.2914 3.3720 3.3720 5.7347 5.7347 7.9842 7.9842 8.1774 8.1774 8.4171 8.4171 9.1210 9.1210 9.4857 9.4857 9.7088 9.7088 10.0349 10.0349 10.5031 10.5031 10.7534 10.7534 10.8713 10.8713 11.6093 11.6093 12.0529 12.0529 12.2380 12.2380 13.6008 13.6008 13.6687 13.6687 k =-0.2759 0.5025 0.6223 ( 2718 PWs) bands (ev): 2.2902 2.2902 3.3661 3.3661 5.7274 5.7274 7.9809 7.9809 8.1811 8.1811 8.4242 8.4242 9.1256 9.1256 9.4921 9.4921 9.7003 9.7003 10.0429 10.0429 10.5343 10.5343 10.7224 10.7224 10.8707 10.8707 11.6348 11.6348 12.0192 12.0192 12.2462 12.2462 13.5980 13.5980 13.6584 13.6584 k =-0.2818 0.5133 0.6100 ( 2716 PWs) bands (ev): 2.2895 2.2895 3.3626 3.3626 5.7230 5.7230 7.9790 7.9790 8.1832 8.1832 8.4285 8.4285 9.1285 9.1285 9.4963 9.4963 9.6949 9.6949 10.0477 10.0477 10.5600 10.5600 10.6969 10.6969 10.8703 10.8703 11.6532 11.6532 11.9960 11.9960 12.2512 12.2512 13.5958 13.5958 13.6527 13.6527 k =-0.2877 0.5240 0.5978 ( 2716 PWs) bands (ev): 2.2893 2.2893 3.3614 3.3614 5.7216 5.7216 7.9783 7.9783 8.1839 8.1839 8.4300 8.4300 9.1295 9.1295 9.4978 9.4978 9.6929 9.6929 10.0493 10.0493 10.5714 10.5714 10.6856 10.6856 10.8702 10.8702 11.6599 11.6599 11.9876 11.9876 12.2530 12.2530 13.5949 13.5949 13.6508 13.6508 k =-0.2877 0.5240 0.5978 ( 2716 PWs) bands (ev): 2.2893 2.2893 3.3614 3.3614 5.7216 5.7216 7.9783 7.9783 8.1839 8.1839 8.4300 8.4300 9.1295 9.1295 9.4978 9.4978 9.6929 9.6929 10.0493 10.0493 10.5714 10.5714 10.6856 10.6856 10.8702 10.8702 11.6599 11.6599 11.9876 11.9876 12.2530 12.2530 13.5949 13.5949 13.6508 13.6508 k =-0.2818 0.5133 0.5856 ( 2708 PWs) bands (ev): 2.2813 2.2813 3.4233 3.4233 5.6979 5.6979 7.9550 7.9550 8.1956 8.1956 8.4034 8.4034 9.1619 9.1619 9.4877 9.4877 9.7274 9.7274 10.0470 10.0470 10.5625 10.5625 10.6449 10.6449 10.8427 10.8427 11.6439 11.6439 11.9356 11.9356 12.2065 12.2065 13.5755 13.5755 13.7116 13.7116 k =-0.2759 0.5026 0.5734 ( 2712 PWs) bands (ev): 2.2674 2.2674 3.4853 3.4853 5.6824 5.6824 7.9270 7.9270 8.2088 8.2088 8.3786 8.3786 9.1940 9.1940 9.4756 9.4756 9.7629 9.7629 10.0458 10.0458 10.5417 10.5417 10.6191 10.6191 10.8179 10.8179 11.6293 11.6293 11.8867 11.8867 12.1609 12.1609 13.5462 13.5462 13.7776 13.7776 k =-0.2701 0.4919 0.5612 ( 2716 PWs) bands (ev): 2.2478 2.2478 3.5474 3.5474 5.6751 5.6751 7.8942 7.8942 8.2235 8.2235 8.3557 8.3557 9.2256 9.2256 9.4616 9.4616 9.7995 9.7995 10.0458 10.0458 10.5053 10.5053 10.6125 10.6125 10.7960 10.7960 11.6163 11.6163 11.8407 11.8407 12.1162 12.1162 13.5146 13.5146 13.8398 13.8398 k =-0.2642 0.4812 0.5490 ( 2716 PWs) bands (ev): 2.2223 2.2223 3.6095 3.6095 5.6759 5.6759 7.8568 7.8568 8.2396 8.2396 8.3347 8.3347 9.2567 9.2567 9.4456 9.4456 9.8372 9.8372 10.0471 10.0471 10.4614 10.4614 10.6172 10.6172 10.7772 10.7772 11.6049 11.6049 11.7972 11.7972 12.0726 12.0726 13.4817 13.4817 13.8957 13.8957 k =-0.2583 0.4705 0.5368 ( 2714 PWs) bands (ev): 2.1914 2.1914 3.6713 3.6713 5.6847 5.6847 7.8151 7.8151 8.2571 8.2571 8.3154 8.3154 9.2872 9.2872 9.4279 9.4279 9.8757 9.8757 10.0497 10.0497 10.4152 10.4152 10.6280 10.6280 10.7617 10.7617 11.5950 11.5950 11.7559 11.7559 12.0299 12.0299 13.4480 13.4480 13.9435 13.9435 k =-0.2524 0.4598 0.5246 ( 2722 PWs) bands (ev): 2.1551 2.1551 3.7328 3.7328 5.7010 5.7010 7.7695 7.7695 8.2761 8.2761 8.2980 8.2980 9.3168 9.3168 9.4087 9.4087 9.9151 9.9151 10.0535 10.0535 10.3683 10.3683 10.6434 10.6434 10.7493 10.7493 11.5867 11.5867 11.7166 11.7166 11.9882 11.9882 13.4135 13.4135 13.9819 13.9819 k =-0.2466 0.4491 0.5124 ( 2724 PWs) bands (ev): 2.1139 2.1139 3.7938 3.7938 5.7246 5.7246 7.7203 7.7203 8.2823 8.2823 8.2965 8.2965 9.3448 9.3448 9.3892 9.3892 9.9553 9.9553 10.0586 10.0586 10.3214 10.3214 10.6624 10.6624 10.7402 10.7402 11.5800 11.5800 11.6792 11.6792 11.9475 11.9475 13.3786 13.3786 14.0097 14.0097 k =-0.2407 0.4385 0.5002 ( 2728 PWs) bands (ev): 2.0682 2.0682 3.8542 3.8542 5.7549 5.7549 7.6682 7.6682 8.2684 8.2684 8.3183 8.3183 9.3568 9.3568 9.3835 9.3835 9.9959 9.9959 10.0651 10.0651 10.2749 10.2749 10.6845 10.6845 10.7346 10.7346 11.5746 11.5746 11.6436 11.6436 11.9079 11.9079 13.3434 13.3434 14.0265 14.0265 k =-0.2348 0.4278 0.4880 ( 2734 PWs) bands (ev): 2.0184 2.0184 3.9139 3.9139 5.7912 5.7912 7.6136 7.6136 8.2563 8.2563 8.3415 8.3415 9.3375 9.3375 9.4073 9.4073 10.0362 10.0362 10.0735 10.0735 10.2289 10.2289 10.7084 10.7084 10.7331 10.7331 11.5698 11.5698 11.6107 11.6107 11.8692 11.8692 13.3080 13.3080 14.0322 14.0322 k =-0.2290 0.4171 0.4758 ( 2734 PWs) bands (ev): 1.9651 1.9651 3.9726 3.9726 5.8329 5.8329 7.5573 7.5573 8.2458 8.2458 8.3662 8.3662 9.3135 9.3135 9.4343 9.4343 10.0703 10.0703 10.0896 10.0896 10.1837 10.1837 10.7260 10.7260 10.7434 10.7434 11.5598 11.5598 11.5862 11.5862 11.8318 11.8318 13.2727 13.2727 14.0274 14.0274 k =-0.2231 0.4064 0.4636 ( 2736 PWs) bands (ev): 1.9087 1.9087 4.0303 4.0303 5.8792 5.8792 7.4998 7.4998 8.2370 8.2370 8.3922 8.3922 9.2883 9.2883 9.4610 9.4610 10.0847 10.0847 10.1240 10.1240 10.1420 10.1420 10.7318 10.7318 10.7704 10.7704 11.5353 11.5353 11.5795 11.5795 11.7954 11.7954 13.2377 13.2377 14.0128 14.0128 k =-0.2172 0.3957 0.4514 ( 2732 PWs) bands (ev): 1.8498 1.8498 4.0868 4.0868 5.9293 5.9293 7.4420 7.4420 8.2298 8.2298 8.4195 8.4195 9.2625 9.2625 9.4873 9.4873 10.0834 10.0834 10.1073 10.1073 10.1689 10.1689 10.7379 10.7379 10.8012 10.8012 11.5059 11.5059 11.5809 11.5809 11.7603 11.7603 13.2030 13.2030 13.9896 13.9896 k =-0.2114 0.3850 0.4392 ( 2736 PWs) bands (ev): 1.7887 1.7887 4.1420 4.1420 5.9821 5.9821 7.3847 7.3847 8.2242 8.2242 8.4483 8.4483 9.2363 9.2363 9.5129 9.5129 10.0461 10.0461 10.1125 10.1125 10.2114 10.2114 10.7461 10.7461 10.8334 10.8334 11.4767 11.4767 11.5856 11.5856 11.7264 11.7264 13.1689 13.1689 13.9591 13.9591 k =-0.2055 0.3743 0.4270 ( 2736 PWs) bands (ev): 1.7259 1.7259 4.1957 4.1957 6.0366 6.0366 7.3290 7.3290 8.2201 8.2201 8.4784 8.4784 9.2101 9.2101 9.5378 9.5378 10.0038 10.0038 10.1238 10.1238 10.2544 10.2544 10.7564 10.7564 10.8661 10.8661 11.4486 11.4486 11.5930 11.5930 11.6938 11.6938 13.1355 13.1355 13.9225 13.9225 k =-0.1996 0.3636 0.4148 ( 2736 PWs) bands (ev): 1.6619 1.6619 4.2478 4.2478 6.0915 6.0915 7.2760 7.2760 8.2175 8.2175 8.5098 8.5098 9.1840 9.1840 9.5619 9.5619 9.9616 9.9616 10.1361 10.1361 10.2976 10.2976 10.7685 10.7685 10.8987 10.8987 11.4223 11.4223 11.6027 11.6027 11.6626 11.6626 13.1029 13.1029 13.8812 13.8812 k =-0.1937 0.3529 0.4026 ( 2738 PWs) bands (ev): 1.5970 1.5970 4.2983 4.2983 6.1450 6.1450 7.2272 7.2272 8.2162 8.2162 8.5426 8.5426 9.1584 9.1584 9.5853 9.5853 9.9199 9.9199 10.1488 10.1488 10.3407 10.3407 10.7822 10.7822 10.9301 10.9301 11.3984 11.3984 11.6147 11.6147 11.6330 11.6330 13.0712 13.0712 13.8366 13.8366 k =-0.1879 0.3422 0.3904 ( 2734 PWs) bands (ev): 1.5315 1.5315 4.3469 4.3469 6.1953 6.1953 7.1846 7.1846 8.2164 8.2164 8.5768 8.5768 9.1333 9.1333 9.6079 9.6079 9.8788 9.8788 10.1619 10.1619 10.3836 10.3836 10.7973 10.7973 10.9595 10.9595 11.3776 11.3776 11.6042 11.6042 11.6301 11.6301 13.0407 13.0407 13.7899 13.7899 k =-0.1820 0.3315 0.3782 ( 2736 PWs) bands (ev): 1.4659 1.4659 4.3937 4.3937 6.2398 6.2398 7.1504 7.1504 8.2178 8.2178 8.6123 8.6123 9.1089 9.1089 9.6295 9.6295 9.8385 9.8385 10.1749 10.1749 10.4262 10.4262 10.8132 10.8132 10.9854 10.9854 11.3611 11.3611 11.5778 11.5778 11.6472 11.6472 13.0114 13.0114 13.7423 13.7423 k =-0.1761 0.3208 0.3660 ( 2732 PWs) bands (ev): 1.4003 1.4003 4.4384 4.4384 6.2757 6.2757 7.1273 7.1273 8.2204 8.2204 8.6492 8.6492 9.0854 9.0854 9.6501 9.6501 9.7991 9.7991 10.1877 10.1877 10.4684 10.4684 10.8297 10.8297 11.0063 11.0063 11.3503 11.3503 11.5531 11.5531 11.6670 11.6670 12.9834 12.9834 13.6950 13.6950 k =-0.1703 0.3101 0.3538 ( 2736 PWs) bands (ev): 1.3352 1.3352 4.4811 4.4811 6.3004 6.3004 7.1179 7.1179 8.2242 8.2242 8.6874 8.6874 9.0628 9.0628 9.6693 9.6693 9.7609 9.7609 10.2001 10.2001 10.5101 10.5101 10.8463 10.8463 11.0205 11.0205 11.3465 11.3465 11.5303 11.5303 11.6894 11.6894 12.9567 12.9567 13.6490 13.6490 k =-0.1644 0.2994 0.3416 ( 2732 PWs) bands (ev): 1.2706 1.2706 4.5217 4.5217 6.3118 6.3118 7.1239 7.1239 8.2291 8.2291 8.7270 8.7270 9.0413 9.0413 9.6844 9.6844 9.7267 9.7267 10.2117 10.2117 10.5510 10.5510 10.8627 10.8627 11.0274 11.0274 11.3506 11.3506 11.5097 11.5097 11.7146 11.7146 12.9315 12.9315 13.6052 13.6052 k =-0.1585 0.2887 0.3294 ( 2728 PWs) bands (ev): 1.2069 1.2069 4.5600 4.5600 6.3096 6.3096 7.1456 7.1456 8.2351 8.2351 8.7678 8.7678 9.0210 9.0210 9.6748 9.6748 9.7170 9.7170 10.2224 10.2224 10.5913 10.5913 10.8782 10.8782 11.0270 11.0270 11.3623 11.3623 11.4915 11.4915 11.7425 11.7425 12.9077 12.9077 13.5646 13.5646 k =-0.1526 0.2780 0.3172 ( 2728 PWs) bands (ev): 1.1442 1.1442 4.5962 4.5962 6.2950 6.2950 7.1816 7.1816 8.2420 8.2420 8.8099 8.8099 9.0019 9.0019 9.6419 9.6419 9.7304 9.7304 10.2318 10.2318 10.6306 10.6306 10.8924 10.8924 11.0206 11.0206 11.3800 11.3800 11.4760 11.4760 11.7733 11.7733 12.8856 12.8856 13.5279 13.5279 k =-0.1468 0.2673 0.3050 ( 2716 PWs) bands (ev): 1.0828 1.0828 4.6301 4.6301 6.2703 6.2703 7.2295 7.2295 8.2498 8.2498 8.8528 8.8528 8.9845 8.9845 9.6067 9.6067 9.7460 9.7460 10.2396 10.2396 10.6688 10.6688 10.9046 10.9046 11.0102 11.0102 11.4009 11.4009 11.4646 11.4646 11.8068 11.8068 12.8650 12.8650 13.4959 13.4959 k =-0.1409 0.2567 0.2928 ( 2716 PWs) bands (ev): 1.0228 1.0228 4.6618 4.6618 6.2381 6.2381 7.2864 7.2864 8.2584 8.2584 8.8956 8.8956 8.9697 8.9697 9.5716 9.5716 9.7612 9.7612 10.2457 10.2457 10.7057 10.7057 10.9141 10.9141 10.9980 10.9980 11.4192 11.4192 11.4612 11.4612 11.8433 11.8433 12.8461 12.8461 13.4692 13.4692 k =-0.1350 0.2460 0.2806 ( 2718 PWs) bands (ev): 0.9643 0.9643 4.6913 4.6913 6.2007 6.2007 7.3498 7.3498 8.2678 8.2678 8.9290 8.9290 8.9668 8.9668 9.5371 9.5371 9.7758 9.7758 10.2497 10.2497 10.7410 10.7410 10.9201 10.9201 10.9861 10.9861 11.4247 11.4247 11.4749 11.4749 11.8826 11.8826 12.8287 12.8287 13.4483 13.4483 k =-0.1292 0.2353 0.2684 ( 2716 PWs) bands (ev): 0.9075 0.9075 4.7186 4.7186 6.1600 6.1600 7.4177 7.4177 8.2779 8.2779 8.9283 8.9283 9.0004 9.0004 9.5032 9.5032 9.7895 9.7895 10.2515 10.2515 10.7739 10.7739 10.9216 10.9216 10.9768 10.9768 11.4216 11.4216 11.5002 11.5002 11.9248 11.9248 12.8130 12.8130 13.4338 13.4338 k =-0.1233 0.2246 0.2562 ( 2720 PWs) bands (ev): 0.8525 0.8525 4.7438 4.7438 6.1174 6.1174 7.4885 7.4885 8.2885 8.2885 8.9170 8.9170 9.0468 9.0468 9.4701 9.4701 9.8023 9.8023 10.2508 10.2508 10.8033 10.8033 10.9195 10.9195 10.9712 10.9712 11.4174 11.4174 11.5288 11.5288 11.9699 11.9699 12.7989 12.7989 13.4260 13.4260 k =-0.1174 0.2139 0.2440 ( 2728 PWs) bands (ev): 0.7995 0.7995 4.7669 4.7669 6.0739 6.0739 7.5609 7.5609 8.2997 8.2997 8.9052 8.9052 9.0958 9.0958 9.4377 9.4377 9.8143 9.8143 10.2475 10.2475 10.8259 10.8259 10.9184 10.9184 10.9681 10.9681 11.4136 11.4136 11.5582 11.5582 12.0179 12.0179 12.7862 12.7862 13.4252 13.4252 k =-0.1115 0.2032 0.2318 ( 2736 PWs) bands (ev): 0.7485 0.7485 4.7880 4.7880 6.0303 6.0303 7.6339 7.6339 8.3114 8.3114 8.8939 8.8939 9.1463 9.1463 9.4063 9.4063 9.8254 9.8254 10.2417 10.2417 10.8371 10.8371 10.9251 10.9251 10.9661 10.9661 11.4103 11.4103 11.5874 11.5874 12.0688 12.0688 12.7751 12.7751 13.4317 13.4317 k =-0.1057 0.1925 0.2196 ( 2736 PWs) bands (ev): 0.6996 0.6996 4.8071 4.8071 5.9873 5.9873 7.7068 7.7068 8.3236 8.3236 8.8834 8.8834 9.1976 9.1976 9.3759 9.3759 9.8356 9.8356 10.2334 10.2334 10.8362 10.8362 10.9415 10.9415 10.9643 10.9643 11.4072 11.4072 11.6160 11.6160 12.1226 12.1226 12.7654 12.7654 13.4457 13.4457 k =-0.0998 0.1818 0.2074 ( 2740 PWs) bands (ev): 0.6529 0.6529 4.8244 4.8244 5.9453 5.9453 7.7789 7.7789 8.3360 8.3360 8.8738 8.8738 9.2491 9.2491 9.3469 9.3469 9.8450 9.8450 10.2228 10.2228 10.8284 10.8284 10.9569 10.9569 10.9687 10.9687 11.4038 11.4038 11.6438 11.6438 12.1791 12.1791 12.7571 12.7571 13.4671 13.4671 k =-0.0939 0.1711 0.1952 ( 2732 PWs) bands (ev): 0.6085 0.6085 4.8400 4.8400 5.9046 5.9046 7.8497 7.8497 8.3487 8.3487 8.8651 8.8651 9.2950 9.2950 9.3250 9.3250 9.8537 9.8537 10.2100 10.2100 10.8178 10.8178 10.9556 10.9556 10.9908 10.9908 11.3998 11.3998 11.6706 11.6706 12.2384 12.2384 12.7502 12.7502 13.4960 13.4960 k =-0.0881 0.1604 0.1830 ( 2728 PWs) bands (ev): 0.5665 0.5665 4.8539 4.8539 5.8655 5.8655 7.9186 7.9186 8.3616 8.3616 8.8571 8.8571 9.2853 9.2853 9.3599 9.3599 9.8615 9.8615 10.1954 10.1954 10.8065 10.8065 10.9519 10.9519 11.0150 11.0150 11.3946 11.3946 11.6961 11.6961 12.3003 12.3003 12.7444 12.7444 13.5322 13.5322 k =-0.0822 0.1497 0.1708 ( 2730 PWs) bands (ev): 0.5269 0.5269 4.8664 4.8664 5.8282 5.8282 7.9852 7.9852 8.3745 8.3745 8.8499 8.8499 9.2597 9.2597 9.4118 9.4118 9.8685 9.8685 10.1792 10.1792 10.7951 10.7951 10.9476 10.9476 11.0387 11.0387 11.3879 11.3879 11.7203 11.7203 12.3646 12.3646 12.7397 12.7397 13.5756 13.5756 k =-0.0763 0.1390 0.1586 ( 2734 PWs) bands (ev): 0.4898 0.4898 4.8773 4.8773 5.7930 5.7930 8.0492 8.0492 8.3875 8.3875 8.8433 8.8433 9.2342 9.2342 9.4644 9.4644 9.8749 9.8749 10.1619 10.1619 10.7841 10.7841 10.9432 10.9432 11.0612 11.0612 11.3794 11.3794 11.7431 11.7431 12.4312 12.4312 12.7360 12.7360 13.6257 13.6257 k =-0.0705 0.1283 0.1464 ( 2730 PWs) bands (ev): 0.4553 0.4553 4.8870 4.8870 5.7599 5.7599 8.1101 8.1101 8.4004 8.4004 8.8375 8.8375 9.2097 9.2097 9.5165 9.5165 9.8805 9.8805 10.1439 10.1439 10.7736 10.7736 10.9388 10.9388 11.0825 11.0825 11.3692 11.3692 11.7644 11.7644 12.4999 12.4999 12.7332 12.7332 13.6824 13.6824 k =-0.0646 0.1176 0.1342 ( 2730 PWs) bands (ev): 0.4233 0.4233 4.8954 4.8954 5.7291 5.7291 8.1677 8.1677 8.4131 8.4131 8.8323 8.8323 9.1862 9.1862 9.5677 9.5677 9.8856 9.8856 10.1254 10.1254 10.7637 10.7637 10.9348 10.9348 11.1023 11.1023 11.3572 11.3572 11.7841 11.7841 12.5704 12.5704 12.7312 12.7312 13.7449 13.7449 k =-0.0587 0.1069 0.1220 ( 2730 PWs) bands (ev): 0.3940 0.3940 4.9028 4.9028 5.7007 5.7007 8.2217 8.2217 8.4255 8.4255 8.8276 8.8276 9.1641 9.1641 9.6174 9.6174 9.8900 9.8900 10.1070 10.1070 10.7546 10.7546 10.9311 10.9311 11.1205 11.1205 11.3435 11.3435 11.8022 11.8022 12.6420 12.6420 12.7300 12.7300 13.8128 13.8128 k =-0.0528 0.0962 0.1098 ( 2722 PWs) bands (ev): 0.3674 0.3674 4.9091 4.9091 5.6747 5.6747 8.2717 8.2717 8.4374 8.4374 8.8236 8.8236 9.1434 9.1434 9.6652 9.6652 9.8939 9.8939 10.0890 10.0890 10.7461 10.7461 10.9281 10.9281 11.1369 11.1369 11.3283 11.3283 11.8187 11.8187 12.7127 12.7127 12.7313 12.7313 13.8852 13.8852 k =-0.0470 0.0856 0.0976 ( 2710 PWs) bands (ev): 0.3435 0.3435 4.9145 4.9145 5.6514 5.6514 8.3173 8.3173 8.4487 8.4487 8.8200 8.8200 9.1242 9.1242 9.7105 9.7105 9.8973 9.8973 10.0717 10.0717 10.7384 10.7384 10.9258 10.9258 11.1516 11.1516 11.3122 11.3122 11.8336 11.8336 12.7276 12.7276 12.7889 12.7889 13.9614 13.9614 k =-0.0411 0.0749 0.0854 ( 2714 PWs) bands (ev): 0.3223 0.3223 4.9190 4.9190 5.6306 5.6306 8.3584 8.3584 8.4593 8.4593 8.8169 8.8169 9.1067 9.1067 9.7526 9.7526 9.9002 9.9002 10.0555 10.0555 10.7316 10.7316 10.9242 10.9242 11.1644 11.1644 11.2954 11.2954 11.8467 11.8467 12.7278 12.7278 12.8608 12.8608 14.0402 14.0402 k =-0.0352 0.0642 0.0732 ( 2714 PWs) bands (ev): 0.3039 0.3039 4.9228 4.9228 5.6125 5.6125 8.3947 8.3947 8.4690 8.4690 8.8143 8.8143 9.0910 9.0910 9.7910 9.7910 9.9027 9.9027 10.0407 10.0407 10.7255 10.7255 10.9233 10.9233 11.1751 11.1751 11.2788 11.2788 11.8581 11.8581 12.7280 12.7280 12.9311 12.9311 14.1201 14.1201 k =-0.0294 0.0535 0.0610 ( 2720 PWs) bands (ev): 0.2883 0.2883 4.9259 4.9259 5.5972 5.5972 8.4258 8.4258 8.4776 8.4776 8.8121 8.8121 9.0774 9.0774 9.8249 9.8249 9.9047 9.9047 10.0277 10.0277 10.7204 10.7204 10.9231 10.9231 11.1835 11.1835 11.2633 11.2633 11.8679 11.8679 12.7282 12.7282 12.9979 12.9979 14.1994 14.1994 k =-0.0235 0.0428 0.0488 ( 2720 PWs) bands (ev): 0.2755 0.2755 4.9283 4.9283 5.5846 5.5846 8.4517 8.4517 8.4850 8.4850 8.8104 8.8104 9.0659 9.0659 9.8537 9.8537 9.9065 9.9065 10.0166 10.0166 10.7162 10.7162 10.9236 10.9236 11.1892 11.1892 11.2500 11.2500 11.8758 11.8758 12.7286 12.7286 13.0592 13.0592 14.2754 14.2754 k =-0.0176 0.0321 0.0366 ( 2720 PWs) bands (ev): 0.2655 0.2655 4.9302 4.9302 5.5747 5.5747 8.4720 8.4720 8.4910 8.4910 8.8090 8.8090 9.0568 9.0568 9.8765 9.8765 9.9082 9.9082 10.0077 10.0077 10.7129 10.7129 10.9244 10.9244 11.1918 11.1918 11.2403 11.2403 11.8820 11.8820 12.7289 12.7289 13.1122 13.1122 14.3444 14.3444 k =-0.0117 0.0214 0.0244 ( 2729 PWs) bands (ev): 0.2584 0.2584 4.9315 4.9315 5.5677 5.5677 8.4864 8.4864 8.4956 8.4956 8.8081 8.8081 9.0501 9.0501 9.8926 9.8926 9.9101 9.9101 10.0013 10.0013 10.7106 10.7106 10.9253 10.9253 11.1916 11.1916 11.2346 11.2346 11.8864 11.8864 12.7291 12.7291 13.1536 13.1536 14.4006 14.4006 k =-0.0059 0.0107 0.0122 ( 2733 PWs) bands (ev): 0.2541 0.2541 4.9322 4.9322 5.5634 5.5634 8.4946 8.4946 8.4990 8.4990 8.8075 8.8075 9.0461 9.0461 9.9008 9.9008 9.9127 9.9127 9.9973 9.9973 10.7091 10.7091 10.9260 10.9260 11.1901 11.1901 11.2322 11.2322 11.8890 11.8890 12.7293 12.7293 13.1803 13.1803 14.4343 14.4343 k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): 0.2527 0.2527 4.9325 4.9325 5.5620 5.5620 8.4967 8.4967 8.5007 8.5007 8.8073 8.8073 9.0447 9.0447 9.9029 9.9029 9.9143 9.9143 9.9960 9.9960 10.7087 10.7087 10.9263 10.9263 11.1892 11.1892 11.2315 11.2315 11.8898 11.8898 12.7293 12.7293 13.1895 13.1895 14.4395 14.4396 k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): 0.2527 0.2527 4.9325 4.9325 5.5620 5.5620 8.4967 8.4967 8.5007 8.5007 8.8073 8.8073 9.0447 9.0447 9.9029 9.9029 9.9143 9.9143 9.9960 9.9960 10.7087 10.7087 10.9263 10.9263 11.1892 11.1892 11.2315 11.2315 11.8898 11.8898 12.7293 12.7293 13.1895 13.1895 14.4395 14.4396 k = 0.0152 0.0083-0.0000 ( 2733 PWs) bands (ev): 0.2541 0.2541 4.9129 4.9129 5.5809 5.5809 8.4963 8.4963 8.5002 8.5002 8.8065 8.8065 9.0449 9.0449 9.9029 9.9029 9.9142 9.9142 9.9896 9.9896 10.7091 10.7091 10.9339 10.9339 11.1904 11.1904 11.2327 11.2327 11.8899 11.8899 12.7293 12.7293 13.1889 13.1889 14.4398 14.4399 k = 0.0303 0.0166-0.0000 ( 2729 PWs) bands (ev): 0.2584 0.2584 4.8599 4.8599 5.6317 5.6317 8.4951 8.4951 8.4988 8.4988 8.8041 8.8041 9.0455 9.0455 9.9030 9.9030 9.9139 9.9139 9.9712 9.9712 10.7104 10.7104 10.9564 10.9564 11.1938 11.1938 11.2361 11.2361 11.8901 11.8901 12.7293 12.7293 13.1873 13.1873 14.4407 14.4407 k = 0.0455 0.0250-0.0000 ( 2729 PWs) bands (ev): 0.2656 0.2656 4.7847 4.7847 5.7031 5.7031 8.4930 8.4930 8.4965 8.4965 8.8003 8.8003 9.0465 9.0465 9.9030 9.9030 9.9135 9.9135 9.9425 9.9425 10.7127 10.7127 10.9917 10.9917 11.1995 11.1995 11.2418 11.2418 11.8904 11.8904 12.7293 12.7293 13.1847 13.1847 14.4419 14.4419 k = 0.0606 0.0333-0.0000 ( 2717 PWs) bands (ev): 0.2757 0.2757 4.6963 4.6963 5.7860 5.7860 8.4902 8.4902 8.4934 8.4934 8.7952 8.7952 9.0480 9.0480 9.9014 9.9014 9.9071 9.9071 9.9128 9.9128 10.7156 10.7156 11.0379 11.0379 11.2075 11.2075 11.2497 11.2497 11.8910 11.8910 12.7294 12.7294 13.1810 13.1810 14.4434 14.4434 k = 0.0758 0.0416-0.0000 ( 2717 PWs) bands (ev): 0.2887 0.2887 4.6001 4.6001 5.8749 5.8749 8.4866 8.4866 8.4894 8.4894 8.7892 8.7892 9.0497 9.0497 9.8619 9.8619 9.9034 9.9034 9.9119 9.9119 10.7195 10.7195 11.0925 11.0925 11.2177 11.2177 11.2600 11.2600 11.8917 11.8917 12.7294 12.7294 13.1763 13.1763 14.4448 14.4449 k = 0.0909 0.0499-0.0000 ( 2709 PWs) bands (ev): 0.3045 0.3045 4.4992 4.4992 5.9665 5.9665 8.4823 8.4823 8.4847 8.4847 8.7827 8.7827 9.0518 9.0518 9.8146 9.8146 9.9032 9.9032 9.9107 9.9107 10.7242 10.7242 11.1537 11.1537 11.2303 11.2303 11.2725 11.2725 11.8925 11.8925 12.7294 12.7294 13.1707 13.1707 14.4461 14.4462 k = 0.1061 0.0582-0.0000 ( 2717 PWs) bands (ev): 0.3231 0.3231 4.3955 4.3955 6.0585 6.0585 8.4773 8.4773 8.4793 8.4793 8.7761 8.7761 9.0543 9.0543 9.7644 9.7644 9.9029 9.9029 9.9092 9.9092 10.7296 10.7296 11.2196 11.2196 11.2450 11.2450 11.2876 11.2876 11.8936 11.8936 12.7294 12.7294 13.1642 13.1642 14.4467 14.4468 k = 0.1212 0.0665-0.0000 ( 2717 PWs) bands (ev): 0.3446 0.3446 4.2899 4.2899 6.1497 6.1497 8.4716 8.4716 8.4734 8.4734 8.7699 8.7699 9.0571 9.0571 9.7127 9.7127 9.9023 9.9023 9.9073 9.9073 10.7358 10.7358 11.2622 11.2622 11.2871 11.2871 11.3069 11.3069 11.8951 11.8951 12.7294 12.7294 13.1568 13.1568 14.4462 14.4462 k = 0.1364 0.0749-0.0000 ( 2717 PWs) bands (ev): 0.3688 0.3688 4.1833 4.1833 6.2389 6.2389 8.4653 8.4653 8.4670 8.4670 8.7647 8.7647 9.0602 9.0602 9.6603 9.6603 9.9014 9.9014 9.9051 9.9051 10.7426 10.7426 11.2816 11.2816 11.3220 11.3220 11.3637 11.3637 11.8971 11.8971 12.7294 12.7294 13.1486 13.1486 14.4444 14.4444 k = 0.1515 0.0832-0.0000 ( 2709 PWs) bands (ev): 0.3958 0.3958 4.0761 4.0761 6.3252 6.3252 8.4584 8.4584 8.4605 8.4605 8.7610 8.7610 9.0636 9.0636 9.6079 9.6079 9.9001 9.9001 9.9026 9.9026 10.7500 10.7500 11.3032 11.3032 11.3443 11.3443 11.4366 11.4366 11.8998 11.8998 12.7294 12.7294 13.1398 13.1398 14.4407 14.4408 k = 0.1667 0.0915-0.0000 ( 2709 PWs) bands (ev): 0.4256 0.4256 3.9687 3.9687 6.4079 6.4079 8.4510 8.4510 8.4537 8.4537 8.7595 8.7595 9.0672 9.0672 9.5560 9.5560 9.8979 9.8979 9.9002 9.9002 10.7580 10.7580 11.3271 11.3271 11.3683 11.3683 11.5103 11.5103 11.9035 11.9035 12.7293 12.7293 13.1303 13.1303 14.4348 14.4349 k = 0.1818 0.0998-0.0000 ( 2709 PWs) bands (ev): 0.4581 0.4581 3.8613 3.8613 6.4862 6.4862 8.4432 8.4432 8.4466 8.4466 8.7606 8.7606 9.0710 9.0710 9.5050 9.5050 9.8948 9.8948 9.8979 9.8979 10.7664 10.7664 11.3530 11.3530 11.3943 11.3943 11.5832 11.5832 11.9091 11.9091 12.7293 12.7293 13.1203 13.1203 14.4264 14.4264 k = 0.1970 0.1081-0.0000 ( 2709 PWs) bands (ev): 0.4933 0.4933 3.7542 3.7542 6.5596 6.5596 8.4352 8.4352 8.4394 8.4394 8.7651 8.7651 9.0750 9.0750 9.4553 9.4553 9.8910 9.8910 9.8954 9.8954 10.7754 10.7754 11.3810 11.3810 11.4224 11.4224 11.6534 11.6534 11.9176 11.9176 12.7293 12.7293 13.1098 13.1098 14.4150 14.4150 k = 0.2121 0.1165-0.0000 ( 2709 PWs) bands (ev): 0.5311 0.5311 3.6476 3.6476 6.6274 6.6274 8.4270 8.4270 8.4320 8.4320 8.7733 8.7733 9.0792 9.0792 9.4071 9.4071 9.8867 9.8867 9.8927 9.8927 10.7847 10.7847 11.4108 11.4108 11.4522 11.4522 11.7178 11.7178 11.9318 11.9318 12.7293 12.7293 13.0990 13.0990 14.4006 14.4006 k = 0.2273 0.1248-0.0000 ( 2709 PWs) bands (ev): 0.5715 0.5715 3.5415 3.5415 6.6894 6.6894 8.4188 8.4188 8.4247 8.4247 8.7856 8.7856 9.0835 9.0835 9.3606 9.3606 9.8820 9.8820 9.8897 9.8897 10.7944 10.7944 11.4424 11.4424 11.4838 11.4838 11.7716 11.7716 11.9560 11.9560 12.7293 12.7293 13.0880 13.0880 14.3829 14.3830 k = 0.2424 0.1331-0.0000 ( 2709 PWs) bands (ev): 0.6145 0.6145 3.4362 3.4362 6.7451 6.7451 8.4106 8.4106 8.4173 8.4173 8.8021 8.8021 9.0879 9.0879 9.3159 9.3159 9.8770 9.8770 9.8863 9.8863 10.8045 10.8045 11.4754 11.4754 11.5170 11.5170 11.8099 11.8099 11.9945 11.9945 12.7293 12.7293 13.0768 13.0768 14.3621 14.3621 k = 0.2576 0.1414-0.0000 ( 2713 PWs) bands (ev): 0.6599 0.6599 3.3317 3.3317 6.7945 6.7945 8.4025 8.4025 8.4101 8.4101 8.8230 8.8230 9.0922 9.0922 9.2734 9.2734 9.8717 9.8717 9.8827 9.8827 10.8148 10.8148 11.5098 11.5098 11.5514 11.5514 11.8335 11.8335 12.0465 12.0465 12.7292 12.7292 13.0655 13.0655 14.3381 14.3381 k = 0.2727 0.1497-0.0000 ( 2712 PWs) bands (ev): 0.7078 0.7078 3.2282 3.2282 6.8375 6.8375 8.3946 8.3946 8.4030 8.4030 8.8480 8.8480 9.0966 9.0966 9.2330 9.2330 9.8663 9.8663 9.8788 9.8788 10.8253 10.8253 11.5453 11.5453 11.5868 11.5868 11.8474 11.8474 12.1063 12.1063 12.7292 12.7292 13.0543 13.0543 14.3113 14.3113 k = 0.2879 0.1580-0.0000 ( 2712 PWs) bands (ev): 0.7580 0.7580 3.1258 3.1258 6.8743 6.8743 8.3869 8.3869 8.3961 8.3961 8.8769 8.8769 9.1009 9.1009 9.1948 9.1948 9.8608 9.8608 9.8748 9.8748 10.8359 10.8359 11.5815 11.5815 11.6228 11.6228 11.8562 11.8562 12.1691 12.1691 12.7292 12.7292 13.0433 13.0433 14.2819 14.2819 k = 0.3030 0.1664-0.0000 ( 2708 PWs) bands (ev): 0.8105 0.8105 3.0246 3.0246 6.9052 6.9052 8.3795 8.3795 8.3896 8.3896 8.9089 8.9089 9.1051 9.1051 9.1591 9.1591 9.8552 9.8552 9.8706 9.8706 10.8466 10.8466 11.6182 11.6182 11.6591 11.6591 11.8625 11.8625 12.2321 12.2321 12.7292 12.7292 13.0325 13.0325 14.2505 14.2505 k = 0.3182 0.1747-0.0000 ( 2720 PWs) bands (ev): 0.8651 0.8651 2.9247 2.9247 6.9307 6.9307 8.3724 8.3724 8.3832 8.3832 8.9435 8.9435 9.1089 9.1089 9.1260 9.1260 9.8497 9.8497 9.8664 9.8664 10.8572 10.8572 11.6551 11.6551 11.6952 11.6952 11.8676 11.8676 12.2935 12.2935 12.7291 12.7291 13.0221 13.0221 14.2173 14.2173 k = 0.3333 0.1830-0.0000 ( 2720 PWs) bands (ev): 0.9218 0.9218 2.8264 2.8264 6.9513 6.9513 8.3658 8.3658 8.3773 8.3773 8.9798 8.9798 9.0940 9.0940 9.1139 9.1139 9.8443 9.8443 9.8623 9.8623 10.8678 10.8678 11.6917 11.6917 11.7303 11.7303 11.8725 11.8725 12.3525 12.3525 12.7291 12.7291 13.0122 13.0122 14.1832 14.1832 k = 0.3485 0.1913-0.0000 ( 2728 PWs) bands (ev): 0.9803 0.9803 2.7298 2.7298 6.9676 6.9676 8.3595 8.3595 8.3717 8.3717 9.0170 9.0170 9.0659 9.0659 9.1174 9.1174 9.8391 9.8391 9.8582 9.8582 10.8782 10.8782 11.7276 11.7276 11.7635 11.7635 11.8780 11.8780 12.4082 12.4082 12.7291 12.7291 13.0028 13.0028 14.1486 14.1486 k = 0.3636 0.1996-0.0000 ( 2720 PWs) bands (ev): 1.0404 1.0404 2.6351 2.6351 6.9803 6.9803 8.3538 8.3538 8.3665 8.3665 9.0402 9.0402 9.0540 9.0540 9.1209 9.1209 9.8342 9.8342 9.8543 9.8543 10.8883 10.8883 11.7624 11.7624 11.7931 11.7931 11.8855 11.8855 12.4603 12.4603 12.7290 12.7290 12.9940 12.9940 14.1142 14.1142 k = 0.3788 0.2080-0.0000 ( 2728 PWs) bands (ev): 1.1019 1.1019 2.5427 2.5427 6.9899 6.9899 8.3485 8.3485 8.3618 8.3618 9.0170 9.0170 9.0901 9.0901 9.1242 9.1242 9.8296 9.8296 9.8506 9.8506 10.8979 10.8979 11.7956 11.7956 11.8172 11.8172 11.8967 11.8967 12.5080 12.5080 12.7289 12.7289 12.9859 12.9859 14.0808 14.0808 k = 0.3939 0.2163-0.0000 ( 2720 PWs) bands (ev): 1.1643 1.1643 2.4529 2.4529 6.9969 6.9969 8.3439 8.3439 8.3576 8.3576 8.9964 8.9964 9.1241 9.1241 9.1273 9.1273 9.8254 9.8254 9.8472 9.8472 10.9069 10.9069 11.8267 11.8267 11.8339 11.8339 11.9130 11.9130 12.5511 12.5511 12.7289 12.7289 12.9787 12.9787 14.0491 14.0491 k = 0.4091 0.2246-0.0000 ( 2724 PWs) bands (ev): 1.2270 1.2270 2.3664 2.3664 7.0020 7.0020 8.3398 8.3398 8.3540 8.3540 8.9786 8.9786 9.1299 9.1299 9.1555 9.1555 9.8217 9.8217 9.8441 9.8441 10.9151 10.9151 11.8440 11.8440 11.8551 11.8551 11.9329 11.9329 12.5891 12.5891 12.7289 12.7289 12.9723 12.9723 14.0197 14.0197 k = 0.4242 0.2329-0.0000 ( 2728 PWs) bands (ev): 1.2892 1.2892 2.2841 2.2841 7.0056 7.0056 8.3363 8.3363 8.3509 8.3509 8.9634 8.9634 9.1322 9.1322 9.1833 9.1833 9.8184 9.8184 9.8415 9.8415 10.9224 10.9224 11.8499 11.8499 11.8803 11.8803 11.9536 11.9536 12.6217 12.6217 12.7286 12.7286 12.9668 12.9668 13.9934 13.9934 k = 0.4394 0.2412-0.0000 ( 2720 PWs) bands (ev): 1.3494 1.3494 2.2075 2.2075 7.0079 7.0079 8.3334 8.3334 8.3483 8.3483 8.9510 8.9510 9.1341 9.1341 9.2071 9.2071 9.8157 9.8157 9.8392 9.8392 10.9288 10.9288 11.8535 11.8535 11.9018 11.9018 11.9727 11.9727 12.6487 12.6487 12.7286 12.7286 12.9623 12.9623 13.9708 13.9708 k = 0.4545 0.2495-0.0000 ( 2720 PWs) bands (ev): 1.4051 1.4051 2.1390 2.1390 7.0094 7.0094 8.3311 8.3311 8.3463 8.3463 8.9413 8.9413 9.1356 9.1356 9.2261 9.2261 9.8136 9.8136 9.8374 9.8374 10.9338 10.9338 11.8557 11.8557 11.9191 11.9191 11.9888 11.9888 12.6700 12.6700 12.7286 12.7286 12.9588 12.9588 13.9525 13.9525 k = 0.4697 0.2579-0.0000 ( 2720 PWs) bands (ev): 1.4525 1.4525 2.0824 2.0824 7.0103 7.0103 8.3295 8.3295 8.3448 8.3448 8.9343 8.9343 9.1366 9.1366 9.2400 9.2400 9.8121 9.8121 9.8361 9.8361 10.9375 10.9375 11.8570 11.8570 11.9318 11.9318 12.0008 12.0008 12.6853 12.6853 12.7286 12.7286 12.9562 12.9562 13.9391 13.9391 k = 0.4848 0.2662-0.0000 ( 2720 PWs) bands (ev): 1.4857 1.4857 2.0438 2.0438 7.0108 7.0108 8.3285 8.3285 8.3439 8.3439 8.9302 8.9302 9.1373 9.1373 9.2485 9.2485 9.8111 9.8111 9.8354 9.8354 10.9398 10.9398 11.8577 11.8577 11.9396 11.9396 12.0083 12.0083 12.6945 12.6945 12.7286 12.7286 12.9547 12.9547 13.9309 13.9309 k = 0.5000 0.2745-0.0000 ( 2740 PWs) bands (ev): 1.4978 1.4978 2.0299 2.0299 7.0109 7.0109 8.3281 8.3281 8.3435 8.3435 8.9288 8.9288 9.1375 9.1375 9.2512 9.2512 9.8108 9.8108 9.8351 9.8351 10.9406 10.9406 11.8579 11.8579 11.9421 11.9421 12.0107 12.0107 12.6975 12.6975 12.7286 12.7286 12.9542 12.9542 13.9280 13.9280 k = 0.5000 0.2745-0.0000 ( 2740 PWs) bands (ev): 1.4978 1.4978 2.0299 2.0299 7.0109 7.0109 8.3281 8.3281 8.3435 8.3435 8.9288 8.9288 9.1375 9.1375 9.2512 9.2512 9.8108 9.8108 9.8351 9.8351 10.9406 10.9406 11.8579 11.8579 11.9421 11.9421 12.0107 12.0107 12.6975 12.6975 12.7286 12.7286 12.9542 12.9542 13.9280 13.9280 k = 0.4941 0.2852 0.0123 ( 2726 PWs) bands (ev): 1.4989 1.4989 2.0311 2.0311 7.0112 7.0112 8.3282 8.3282 8.3437 8.3437 8.9235 8.9235 9.1379 9.1379 9.2520 9.2520 9.8108 9.8108 9.8358 9.8358 10.9371 10.9371 11.8570 11.8570 11.9422 11.9422 12.0106 12.0106 12.6984 12.6984 12.7300 12.7300 12.9564 12.9564 13.9265 13.9265 k = 0.4882 0.2960 0.0245 ( 2714 PWs) bands (ev): 1.5024 1.5024 2.0346 2.0346 7.0120 7.0120 8.3278 8.3278 8.3443 8.3443 8.9080 8.9080 9.1391 9.1391 9.2543 9.2543 9.8071 9.8071 9.8413 9.8413 10.9270 10.9270 11.8542 11.8542 11.9412 11.9412 12.0113 12.0113 12.7009 12.7009 12.7334 12.7334 12.9638 12.9638 13.9208 13.9208 k = 0.4823 0.3067 0.0368 ( 2718 PWs) bands (ev): 1.5081 1.5081 2.0405 2.0405 7.0133 7.0133 8.3261 8.3261 8.3463 8.3463 8.8827 8.8827 9.1410 9.1410 9.2581 9.2581 9.7960 9.7960 9.8550 9.8550 10.9105 10.9105 11.8491 11.8491 11.9366 11.9366 12.0159 12.0159 12.7046 12.7046 12.7358 12.7358 12.9789 12.9789 13.9090 13.9090 k = 0.4764 0.3175 0.0490 ( 2718 PWs) bands (ev): 1.5161 1.5161 2.0488 2.0488 7.0150 7.0150 8.3227 8.3227 8.3503 8.3503 8.8488 8.8488 9.1437 9.1437 9.2633 9.2633 9.7784 9.7784 9.8753 9.8753 10.8884 10.8884 11.8419 11.8419 11.9264 11.9264 12.0270 12.0270 12.7086 12.7086 12.7349 12.7349 13.0041 13.0041 13.8904 13.8904 k = 0.4705 0.3282 0.0613 ( 2722 PWs) bands (ev): 1.5264 1.5264 2.0594 2.0594 7.0168 7.0168 8.3176 8.3176 8.3563 8.3563 8.8074 8.8074 9.1471 9.1471 9.2698 9.2698 9.7553 9.7553 9.9005 9.9005 10.8615 10.8615 11.8323 11.8323 11.9112 11.9112 12.0444 12.0444 12.7087 12.7087 12.7327 12.7327 13.0410 13.0410 13.8655 13.8655 k = 0.4646 0.3390 0.0735 ( 2718 PWs) bands (ev): 1.5389 1.5389 2.0723 2.0723 7.0187 7.0187 8.3111 8.3111 8.3641 8.3641 8.7595 8.7595 9.1513 9.1513 9.2775 9.2775 9.7276 9.7276 9.9294 9.9294 10.8306 10.8306 11.8203 11.8203 11.8924 11.8924 12.0672 12.0672 12.6969 12.6969 12.7367 12.7367 13.0892 13.0892 13.8352 13.8352 k = 0.4587 0.3497 0.0858 ( 2722 PWs) bands (ev): 1.5535 1.5535 2.0876 2.0876 7.0202 7.0202 8.3034 8.3034 8.3735 8.3735 8.7063 8.7063 9.1562 9.1562 9.2863 9.2863 9.6955 9.6955 9.9611 9.9611 10.7965 10.7965 11.8059 11.8059 11.8712 11.8712 12.0940 12.0940 12.6748 12.6748 12.7463 12.7463 13.1473 13.1473 13.7999 13.7999 k = 0.4528 0.3604 0.0980 ( 2720 PWs) bands (ev): 1.5703 1.5703 2.1052 2.1052 7.0210 7.0210 8.2949 8.2949 8.3845 8.3845 8.6490 8.6490 9.1620 9.1620 9.2961 9.2961 9.6598 9.6598 9.9949 9.9949 10.7602 10.7602 11.7890 11.7890 11.8486 11.8486 12.1242 12.1242 12.6460 12.6460 12.7590 12.7590 13.2137 13.2137 13.7605 13.7605 k = 0.4469 0.3712 0.1103 ( 2718 PWs) bands (ev): 1.5891 1.5891 2.1250 2.1250 7.0208 7.0208 8.2856 8.2856 8.3968 8.3968 8.5886 8.5886 9.1685 9.1685 9.3068 9.3068 9.6207 9.6207 10.0301 10.0301 10.7224 10.7224 11.7698 11.7698 11.8249 11.8249 12.1570 12.1570 12.6122 12.6122 12.7741 12.7741 13.2872 13.2872 13.7173 13.7173 k = 0.4410 0.3819 0.1226 ( 2716 PWs) bands (ev): 1.6100 1.6100 2.1471 2.1471 7.0188 7.0188 8.2757 8.2757 8.4105 8.4105 8.5263 8.5263 9.1759 9.1759 9.3182 9.3182 9.5788 9.5788 10.0662 10.0662 10.6839 10.6839 11.7483 11.7483 11.8003 11.8003 12.1918 12.1918 12.5747 12.5747 12.7916 12.7916 13.3666 13.3666 13.6709 13.6709 k = 0.4351 0.3927 0.1348 ( 2724 PWs) bands (ev): 1.6327 1.6327 2.1714 2.1714 7.0146 7.0146 8.2654 8.2654 8.4240 8.4240 8.4647 8.4647 9.1839 9.1839 9.3301 9.3301 9.5345 9.5345 10.1026 10.1026 10.6454 10.6454 11.7248 11.7248 11.7749 11.7749 12.2283 12.2283 12.5342 12.5342 12.8115 12.8115 13.4508 13.4508 13.6219 13.6219 k = 0.4292 0.4034 0.1471 ( 2720 PWs) bands (ev): 1.6574 1.6574 2.1980 2.1980 7.0073 7.0073 8.2548 8.2548 8.3963 8.3963 8.4459 8.4459 9.1929 9.1929 9.3424 9.3424 9.4882 9.4882 10.1390 10.1390 10.6075 10.6075 11.6994 11.6994 11.7485 11.7485 12.2661 12.2661 12.4915 12.4915 12.8340 12.8340 13.5364 13.5364 13.5737 13.5737 k = 0.4233 0.4142 0.1593 ( 2720 PWs) bands (ev): 1.6837 1.6837 2.2267 2.2267 6.9961 6.9961 8.2440 8.2440 8.3360 8.3360 8.4626 8.4626 9.2026 9.2026 9.3548 9.3548 9.4405 9.4405 10.1745 10.1745 10.5711 10.5711 11.6724 11.6724 11.7209 11.7209 12.3048 12.3048 12.4473 12.4473 12.8590 12.8590 13.5146 13.5146 13.6347 13.6347 k = 0.4174 0.4249 0.1716 ( 2720 PWs) bands (ev): 1.7118 1.7118 2.2575 2.2575 6.9801 6.9801 8.2332 8.2332 8.2775 8.2775 8.4818 8.4818 9.2130 9.2130 9.3655 9.3655 9.3935 9.3935 10.2083 10.2083 10.5369 10.5369 11.6437 11.6437 11.6920 11.6920 12.3434 12.3434 12.4029 12.4029 12.8867 12.8867 13.4601 13.4601 13.7299 13.7299 k = 0.4115 0.4356 0.1838 ( 2718 PWs) bands (ev): 1.7413 1.7413 2.2904 2.2904 6.9584 6.9584 8.2225 8.2225 8.2230 8.2230 8.5023 8.5023 9.2241 9.2241 9.3384 9.3384 9.3837 9.3837 10.2392 10.2392 10.5064 10.5064 11.6136 11.6136 11.6617 11.6617 12.3517 12.3517 12.3889 12.3889 12.9170 12.9170 13.4040 13.4040 13.8263 13.8263 k = 0.4056 0.4464 0.1961 ( 2720 PWs) bands (ev): 1.7722 1.7722 2.3254 2.3254 6.9301 6.9301 8.1736 8.1736 8.2120 8.2120 8.5242 8.5242 9.2353 9.2353 9.2896 9.2896 9.3957 9.3957 10.2649 10.2649 10.4815 10.4815 11.5819 11.5819 11.6299 11.6299 12.3077 12.3077 12.4276 12.4276 12.9495 12.9495 13.3468 13.3468 13.9009 13.9009 k = 0.3997 0.4571 0.2083 ( 2716 PWs) bands (ev): 1.8044 1.8044 2.3624 2.3624 6.8946 6.8946 8.1305 8.1305 8.2019 8.2019 8.5473 8.5473 9.2306 9.2306 9.2563 9.2563 9.4084 9.4084 10.2819 10.2819 10.4657 10.4657 11.5488 11.5488 11.5967 11.5967 12.2621 12.2621 12.4687 12.4687 12.9838 12.9838 13.2889 13.2889 13.9096 13.9096 k = 0.3938 0.4679 0.2206 ( 2716 PWs) bands (ev): 1.8377 1.8377 2.4014 2.4014 6.8517 6.8517 8.0944 8.0944 8.1922 8.1922 8.5716 8.5716 9.1836 9.1836 9.2661 9.2661 9.4209 9.4209 10.2867 10.2867 10.4621 10.4621 11.5141 11.5141 11.5620 11.5620 12.2169 12.2169 12.5107 12.5107 13.0188 13.0188 13.2306 13.2306 13.8718 13.8718 k = 0.3879 0.4786 0.2329 ( 2714 PWs) bands (ev): 1.8718 1.8718 2.4423 2.4423 6.8013 6.8013 8.0653 8.0653 8.1831 8.1831 8.5970 8.5970 9.1330 9.1330 9.2804 9.2804 9.4332 9.4332 10.2794 10.2794 10.4706 10.4706 11.4779 11.4779 11.5259 11.5259 12.1725 12.1725 12.5535 12.5535 13.0523 13.0523 13.1721 13.1721 13.7535 13.7535 k = 0.3820 0.4894 0.2451 ( 2710 PWs) bands (ev): 1.9066 1.9066 2.4850 2.4850 6.7439 6.7439 8.0433 8.0433 8.1747 8.1747 8.6235 8.6235 9.0824 9.0824 9.2960 9.2960 9.4451 9.4451 10.2640 10.2640 10.4868 10.4868 11.4401 11.4401 11.4885 11.4885 12.1293 12.1293 12.5971 12.5971 13.0801 13.0801 13.1138 13.1138 13.6431 13.6431 k = 0.3761 0.5001 0.2574 ( 2718 PWs) bands (ev): 1.9419 1.9419 2.5295 2.5295 6.6803 6.6803 8.0277 8.0277 8.1670 8.1670 8.6509 8.6509 9.0322 9.0322 9.3127 9.3127 9.4564 9.4564 10.2446 10.2446 10.5063 10.5063 11.4006 11.4006 11.4499 11.4499 12.0875 12.0875 12.6414 12.6414 13.0550 13.0550 13.0949 13.0949 13.5529 13.5529 k = 0.3702 0.5108 0.2696 ( 2724 PWs) bands (ev): 1.9773 1.9773 2.5757 2.5757 6.6116 6.6116 8.0177 8.0177 8.1600 8.1600 8.6792 8.6792 8.9826 8.9826 9.3303 9.3303 9.4672 9.4672 10.2239 10.2239 10.5261 10.5261 11.3595 11.3595 11.4103 11.4103 12.0473 12.0473 12.6862 12.6862 12.9971 12.9971 13.0831 13.0831 13.4966 13.4966 k = 0.3643 0.5216 0.2819 ( 2730 PWs) bands (ev): 2.0127 2.0127 2.6237 2.6237 6.5390 6.5390 8.0126 8.0126 8.1540 8.1540 8.7084 8.7084 8.9340 8.9340 9.3490 9.3490 9.4772 9.4772 10.2032 10.2032 10.5448 10.5448 11.3168 11.3168 11.3699 11.3699 12.0087 12.0087 12.7297 12.7297 12.9398 12.9398 13.0394 13.0394 13.4820 13.4820 k = 0.3584 0.5323 0.2941 ( 2726 PWs) bands (ev): 2.0477 2.0477 2.6732 2.6732 6.4635 6.4635 8.0112 8.0112 8.1491 8.1491 8.7384 8.7384 8.8864 8.8864 9.3687 9.3687 9.4865 9.4865 10.1832 10.1832 10.5612 10.5612 11.2726 11.2726 11.3289 11.3289 11.9719 11.9719 12.7656 12.7656 12.8835 12.8835 12.9783 12.9783 13.5011 13.5011 k = 0.3526 0.5431 0.3064 ( 2730 PWs) bands (ev): 2.0820 2.0820 2.7242 2.7242 6.3865 6.3865 8.0126 8.0126 8.1451 8.1451 8.7691 8.7691 8.8399 8.8399 9.3894 9.3894 9.4948 9.4948 10.1642 10.1642 10.5749 10.5749 11.2270 11.2270 11.2873 11.2873 11.9369 11.9369 12.7690 12.7690 12.8284 12.8284 12.9383 12.9383 13.5402 13.5402 k = 0.3467 0.5538 0.3186 ( 2730 PWs) bands (ev): 2.1152 2.1152 2.7767 2.7767 6.3091 6.3091 8.0158 8.0158 8.1423 8.1423 8.7946 8.7946 8.8005 8.8005 9.4112 9.4112 9.5022 9.5022 10.1466 10.1466 10.5857 10.5857 11.1801 11.1801 11.2458 11.2458 11.9036 11.9036 12.7169 12.7169 12.7713 12.7713 12.9551 12.9551 13.5904 13.5904 k = 0.3408 0.5646 0.3309 ( 2734 PWs) bands (ev): 2.1469 2.1469 2.8306 2.8306 6.2323 6.2323 8.0200 8.0200 8.1406 8.1406 8.7508 8.7508 8.8323 8.8323 9.4340 9.4340 9.5085 9.5085 10.1303 10.1303 10.5933 10.5933 11.1321 11.1321 11.2041 11.2041 11.8721 11.8721 12.6376 12.6376 12.7147 12.7147 13.0024 13.0024 13.6469 13.6469 k = 0.3349 0.5753 0.3432 ( 2734 PWs) bands (ev): 2.1766 2.1766 2.8857 2.8857 6.1573 6.1573 8.0242 8.0242 8.1401 8.1401 8.7085 8.7085 8.8647 8.8647 9.4578 9.4578 9.5137 9.5137 10.1156 10.1156 10.5978 10.5978 11.0831 11.0831 11.1627 11.1627 11.8422 11.8422 12.5522 12.5522 12.6597 12.6597 13.0605 13.0605 13.7070 13.7070 k = 0.3290 0.5860 0.3554 ( 2734 PWs) bands (ev): 2.2040 2.2040 2.9421 2.9421 6.0849 6.0849 8.0277 8.0277 8.1409 8.1409 8.6677 8.6677 8.8974 8.8974 9.4826 9.4826 9.5178 9.5178 10.1024 10.1024 10.5995 10.5995 11.0335 11.0335 11.1218 11.1218 11.8141 11.8141 12.4675 12.4675 12.6057 12.6057 13.1242 13.1242 13.7655 13.7655 k = 0.3231 0.5968 0.3677 ( 2732 PWs) bands (ev): 2.2285 2.2285 2.9995 2.9995 6.0161 6.0161 8.0298 8.0298 8.1430 8.1430 8.6285 8.6285 8.9304 8.9304 9.5070 9.5070 9.5220 9.5220 10.0906 10.0906 10.5988 10.5988 10.9833 10.9833 11.0815 11.0815 11.7875 11.7875 12.3860 12.3860 12.5526 12.5526 13.1917 13.1917 13.7626 13.7626 k = 0.3172 0.6075 0.3799 ( 2724 PWs) bands (ev): 2.2497 2.2497 3.0580 3.0580 5.9517 5.9517 8.0298 8.0298 8.1464 8.1464 8.5910 8.5910 8.9636 8.9636 9.5181 9.5181 9.5392 9.5392 10.0804 10.0804 10.5961 10.5961 10.9328 10.9328 11.0423 11.0423 11.7625 11.7625 12.3085 12.3085 12.5005 12.5005 13.2621 13.2621 13.7421 13.7421 k = 0.3113 0.6183 0.3922 ( 2728 PWs) bands (ev): 2.2671 2.2671 3.1173 3.1173 5.8925 5.8925 8.0270 8.0270 8.1511 8.1511 8.5552 8.5552 8.9969 8.9969 9.5183 9.5183 9.5668 9.5668 10.0715 10.0715 10.5920 10.5920 10.8821 10.8821 11.0042 11.0042 11.7390 11.7390 12.2355 12.2355 12.4491 12.4491 13.3346 13.3346 13.7195 13.7195 k = 0.3054 0.6290 0.4044 ( 2724 PWs) bands (ev): 2.2802 2.2802 3.1774 3.1774 5.8393 5.8393 8.0210 8.0210 8.1572 8.1572 8.5212 8.5212 9.0303 9.0303 9.5161 9.5161 9.5964 9.5964 10.0639 10.0639 10.5871 10.5871 10.8316 10.8316 10.9678 10.9678 11.7170 11.7170 12.1671 12.1671 12.3987 12.3987 13.4085 13.4085 13.6954 13.6954 k = 0.2995 0.6398 0.4167 ( 2716 PWs) bands (ev): 2.2885 2.2885 3.2382 3.2382 5.7928 5.7928 8.0111 8.0111 8.1647 8.1647 8.4890 8.4890 9.0635 9.0635 9.5120 9.5120 9.6273 9.6273 10.0578 10.0578 10.5820 10.5820 10.7815 10.7815 10.9331 10.9331 11.6965 11.6965 12.1032 12.1032 12.3493 12.3493 13.4825 13.4825 13.6705 13.6705 k = 0.2936 0.6505 0.4289 ( 2712 PWs) bands (ev): 2.2916 2.2916 3.2996 3.2996 5.7534 5.7534 7.9970 7.9970 8.1736 8.1736 8.4585 8.4585 9.0967 9.0967 9.5059 9.5059 9.6595 9.6595 10.0529 10.0529 10.5769 10.5769 10.7324 10.7324 10.9005 10.9005 11.6775 11.6775 12.0434 12.0434 12.3007 12.3007 13.5538 13.5538 13.6468 13.6468 k = 0.2877 0.6613 0.4412 ( 2716 PWs) bands (ev): 2.2893 2.2893 3.3614 3.3614 5.7216 5.7216 7.9783 7.9783 8.1839 8.1839 8.4300 8.4300 9.1295 9.1295 9.4978 9.4978 9.6929 9.6929 10.0493 10.0493 10.5714 10.5714 10.6856 10.6856 10.8702 10.8702 11.6599 11.6599 11.9876 11.9876 12.2530 12.2530 13.5949 13.5949 13.6508 13.6508 k = 0.2877 0.6613 0.4412 ( 2716 PWs) bands (ev): 2.2893 2.2893 3.3614 3.3614 5.7216 5.7216 7.9783 7.9783 8.1839 8.1839 8.4300 8.4300 9.1295 9.1295 9.4978 9.4978 9.6929 9.6929 10.0493 10.0493 10.5714 10.5714 10.6856 10.6856 10.8702 10.8702 11.6599 11.6599 11.9876 11.9876 12.2530 12.2530 13.5949 13.5949 13.6508 13.6508 k = 0.2717 0.6574 0.4456 ( 2716 PWs) bands (ev): 2.2859 2.2859 3.3845 3.3845 5.7145 5.7145 7.9602 7.9602 8.1968 8.1968 8.4197 8.4197 9.1419 9.1419 9.4910 9.4910 9.7054 9.7054 10.0519 10.0519 10.5688 10.5688 10.6697 10.6697 10.8600 10.8600 11.6531 11.6531 11.9455 11.9455 12.2604 12.2604 13.5914 13.5914 13.6692 13.6692 k = 0.2557 0.6536 0.4499 ( 2722 PWs) bands (ev): 2.2800 2.2800 3.4090 3.4090 5.7132 5.7132 7.9251 7.9251 8.2232 8.2232 8.4089 8.4089 9.1557 9.1557 9.4774 9.4774 9.7187 9.7187 10.0616 10.0616 10.5653 10.5653 10.6545 10.6545 10.8500 10.8500 11.6448 11.6448 11.8741 11.8741 12.2998 12.2998 13.5854 13.5854 13.6891 13.6891 k = 0.2397 0.6498 0.4542 ( 2723 PWs) bands (ev): 2.2722 2.2722 3.4342 3.4342 5.7177 5.7177 7.8796 7.8796 8.2567 8.2567 8.3976 8.3976 9.1706 9.1706 9.4576 9.4576 9.7328 9.7328 10.0777 10.0777 10.5605 10.5605 10.6404 10.6404 10.8401 10.8401 11.6349 11.6349 11.7924 11.7924 12.3525 12.3525 13.5796 13.5796 13.7084 13.7084 k = 0.2237 0.6460 0.4586 ( 2721 PWs) bands (ev): 2.2630 2.2630 3.4593 3.4593 5.7280 5.7280 7.8274 7.8274 8.2940 8.2940 8.3862 8.3862 9.1860 9.1860 9.4326 9.4326 9.7475 9.7475 10.0993 10.0993 10.5536 10.5536 10.6284 10.6284 10.8303 10.8303 11.6231 11.6231 11.7087 11.7087 12.4105 12.4105 13.5749 13.5749 13.7265 13.7265 k = 0.2078 0.6422 0.4629 ( 2725 PWs) bands (ev): 2.2529 2.2529 3.4835 3.4835 5.7442 5.7442 7.7705 7.7705 8.3330 8.3330 8.3749 8.3749 9.2018 9.2018 9.4034 9.4034 9.7629 9.7629 10.1253 10.1253 10.5441 10.5441 10.6191 10.6191 10.8208 10.8208 11.6031 11.6031 11.6325 11.6325 12.4704 12.4704 13.5715 13.5715 13.7434 13.7434 k = 0.1918 0.6384 0.4673 ( 2727 PWs) bands (ev): 2.2424 2.2424 3.5065 3.5065 5.7660 5.7660 7.7101 7.7101 8.3627 8.3627 8.3744 8.3744 9.2175 9.2175 9.3710 9.3710 9.7788 9.7788 10.1549 10.1549 10.5320 10.5320 10.6127 10.6127 10.8115 10.8115 11.5364 11.5364 11.6040 11.6040 12.5304 12.5304 13.5696 13.5696 13.7594 13.7594 k = 0.1758 0.6346 0.4716 ( 2731 PWs) bands (ev): 2.2317 2.2317 3.5279 3.5279 5.7931 5.7931 7.6470 7.6470 8.3527 8.3527 8.4147 8.4147 9.2327 9.2327 9.3363 9.3363 9.7951 9.7951 10.1871 10.1871 10.5179 10.5179 10.6087 10.6087 10.8025 10.8025 11.4581 11.4581 11.5891 11.5891 12.5896 12.5896 13.5690 13.5690 13.7745 13.7745 k = 0.1598 0.6308 0.4760 ( 2730 PWs) bands (ev): 2.2213 2.2213 3.5474 3.5474 5.8252 5.8252 7.5820 7.5820 8.3426 8.3426 8.4560 8.4560 9.2465 9.2465 9.3005 9.3005 9.8117 9.8117 10.2214 10.2214 10.5025 10.5025 10.6066 10.6066 10.7939 10.7939 11.3817 11.3817 11.5750 11.5750 12.6469 12.6469 13.5696 13.5696 13.7890 13.7890 k = 0.1438 0.6269 0.4803 ( 2734 PWs) bands (ev): 2.2113 2.2113 3.5647 3.5647 5.8615 5.8615 7.5158 7.5158 8.3331 8.3331 8.4978 8.4978 9.2493 9.2493 9.2734 9.2734 9.8282 9.8282 10.2571 10.2571 10.4866 10.4866 10.6059 10.6059 10.7856 10.7856 11.3082 11.3082 11.5611 11.5611 12.7017 12.7017 13.5713 13.5713 13.8032 13.8032 k = 0.1279 0.6231 0.4847 ( 2737 PWs) bands (ev): 2.2019 2.2019 3.5800 3.5800 5.9014 5.9014 7.4493 7.4493 8.3244 8.3244 8.5398 8.5398 9.2169 9.2169 9.2794 9.2794 9.8445 9.8445 10.2935 10.2935 10.4708 10.4708 10.6062 10.6062 10.7779 10.7779 11.2380 11.2380 11.5476 11.5476 12.7529 12.7529 13.5739 13.5739 13.8170 13.8170 k = 0.1119 0.6193 0.4890 ( 2741 PWs) bands (ev): 2.1932 2.1932 3.5932 3.5932 5.9438 5.9438 7.3836 7.3836 8.3165 8.3165 8.5820 8.5820 9.1773 9.1773 9.2906 9.2906 9.8603 9.8603 10.3300 10.3300 10.4560 10.4560 10.6073 10.6073 10.7708 10.7708 11.1713 11.1713 11.5349 11.5349 12.8000 12.8000 13.5769 13.5769 13.8305 13.8305 k = 0.0959 0.6155 0.4934 ( 2737 PWs) bands (ev): 2.1855 2.1855 3.6043 3.6043 5.9874 5.9874 7.3200 7.3200 8.3095 8.3095 8.6245 8.6245 9.1364 9.1364 9.3012 9.3012 9.8753 9.8753 10.3652 10.3652 10.4432 10.4432 10.6091 10.6091 10.7645 10.7645 11.1084 11.1084 11.5231 11.5231 12.8422 12.8422 13.5803 13.5803 13.8435 13.8435 k = 0.0799 0.6117 0.4977 ( 2739 PWs) bands (ev): 2.1789 2.1789 3.6135 3.6135 6.0307 6.0307 7.2598 7.2598 8.3036 8.3036 8.6671 8.6671 9.0948 9.0948 9.3105 9.3105 9.8891 9.8891 10.3940 10.3940 10.4371 10.4371 10.6118 10.6118 10.7591 10.7591 11.0496 11.0496 11.5125 11.5125 12.8789 12.8789 13.5837 13.5837 13.8558 13.8558 k = 0.0639 0.6079 0.5021 ( 2741 PWs) bands (ev): 2.1733 2.1733 3.6208 3.6208 6.0717 6.0717 7.2051 7.2051 8.2986 8.2986 8.7098 8.7098 9.0527 9.0527 9.3184 9.3184 9.9012 9.9012 10.4021 10.4021 10.4513 10.4513 10.6155 10.6155 10.7548 10.7548 10.9955 10.9955 11.5034 11.5034 12.9096 12.9096 13.5869 13.5869 13.8670 13.8670 k = 0.0479 0.6041 0.5064 ( 2739 PWs) bands (ev): 2.1689 2.1689 3.6264 3.6264 6.1081 6.1081 7.1582 7.1582 8.2947 8.2947 8.7526 8.7526 9.0103 9.0103 9.3246 9.3246 9.9112 9.9112 10.3970 10.3970 10.4770 10.4770 10.6203 10.6203 10.7521 10.7521 10.9473 10.9473 11.4961 11.4961 12.9339 12.9339 13.5896 13.5896 13.8765 13.8765 k = 0.0320 0.6003 0.5108 ( 2743 PWs) bands (ev): 2.1657 2.1657 3.6303 3.6303 6.1370 6.1370 7.1217 7.1217 8.2919 8.2919 8.7954 8.7954 8.9677 8.9677 9.3291 9.3291 9.9188 9.9188 10.3910 10.3910 10.4996 10.4996 10.6262 10.6262 10.7510 10.7510 10.9072 10.9072 11.4908 11.4908 12.9515 12.9515 13.5917 13.5917 13.8839 13.8839 k = 0.0160 0.5964 0.5151 ( 2740 PWs) bands (ev): 2.1638 2.1638 3.6326 3.6326 6.1558 6.1558 7.0985 7.0985 8.2902 8.2902 8.8380 8.8380 8.9252 8.9252 9.3318 9.3318 9.9234 9.9234 10.3870 10.3870 10.5144 10.5144 10.6317 10.6317 10.7515 10.7515 10.8792 10.8792 11.4875 11.4875 12.9621 12.9621 13.5930 13.5930 13.8885 13.8885 k = 0.0000 0.5926 0.5195 ( 2740 PWs) bands (ev): 2.1632 2.1632 3.6334 3.6334 6.1623 6.1623 7.0904 7.0904 8.2897 8.2897 8.8742 8.8742 8.8891 8.8891 9.3327 9.3327 9.9250 9.9250 10.3857 10.3857 10.5196 10.5196 10.6341 10.6341 10.7520 10.7520 10.8687 10.8687 11.4865 11.4865 12.9656 12.9656 13.5935 13.5935 13.8901 13.8901 k = 0.0000 0.5926 0.5195 ( 2740 PWs) bands (ev): 2.1632 2.1632 3.6334 3.6334 6.1623 6.1623 7.0904 7.0904 8.2897 8.2897 8.8742 8.8742 8.8891 8.8891 9.3327 9.3327 9.9250 9.9250 10.3857 10.3857 10.5196 10.5196 10.6341 10.6341 10.7520 10.7520 10.8687 10.8687 11.4865 11.4865 12.9656 12.9656 13.5935 13.5935 13.8901 13.8901 k = 0.0060 0.5818 0.5319 ( 2746 PWs) bands (ev): 2.1635 2.1635 3.6347 3.6347 6.1636 6.1636 7.0896 7.0896 8.2890 8.2890 8.8745 8.8745 8.8896 8.8896 9.3304 9.3304 9.9242 9.9242 10.3819 10.3819 10.5216 10.5216 10.6353 10.6353 10.7551 10.7551 10.8643 10.8643 11.4905 11.4905 12.9654 12.9654 13.5707 13.5707 13.9156 13.9156 k = 0.0119 0.5709 0.5442 ( 2746 PWs) bands (ev): 2.1645 2.1645 3.6386 3.6386 6.1674 6.1674 7.0873 7.0873 8.2869 8.2869 8.8754 8.8754 8.8914 8.8914 9.3237 9.3237 9.9216 9.9216 10.3713 10.3713 10.5275 10.5275 10.6388 10.6388 10.7642 10.7642 10.8517 10.8517 11.5024 11.5024 12.9650 12.9650 13.5176 13.5176 13.9774 13.9774 k = 0.0179 0.5601 0.5566 ( 2746 PWs) bands (ev): 2.1661 2.1661 3.6451 3.6451 6.1738 6.1738 7.0833 7.0833 8.2835 8.2835 8.8768 8.8768 8.8943 8.8943 9.3127 9.3127 9.9175 9.9175 10.3550 10.3550 10.5366 10.5366 10.6447 10.6447 10.7775 10.7775 10.8327 10.8327 11.5207 11.5207 12.9642 12.9642 13.4531 13.4531 14.0563 14.0563 k = 0.0238 0.5493 0.5690 ( 2744 PWs) bands (ev): 2.1683 2.1683 3.6542 3.6542 6.1826 6.1826 7.0777 7.0777 8.2791 8.2791 8.8787 8.8787 8.8981 8.8981 9.2975 9.2975 9.9120 9.9120 10.3344 10.3344 10.5483 10.5483 10.6527 10.6527 10.7882 10.7882 10.8149 10.8149 11.5439 11.5439 12.9631 12.9631 13.3858 13.3858 14.1437 14.1437 k = 0.0298 0.5384 0.5813 ( 2744 PWs) bands (ev): 2.1712 2.1712 3.6658 3.6658 6.1938 6.1938 7.0704 7.0704 8.2739 8.2739 8.8810 8.8810 8.9029 8.9029 9.2785 9.2785 9.9053 9.9053 10.3105 10.3105 10.5621 10.5621 10.6617 10.6617 10.7715 10.7715 10.8244 10.8244 11.5702 11.5702 12.9616 12.9616 13.3196 13.3196 14.2359 14.2359 k = 0.0357 0.5276 0.5937 ( 2744 PWs) bands (ev): 2.1746 2.1746 3.6801 3.6801 6.2074 6.2074 7.0615 7.0615 8.2682 8.2682 8.8835 8.8835 8.9085 8.9085 9.2560 9.2560 9.8976 9.8976 10.2843 10.2843 10.5771 10.5771 10.6691 10.6691 10.7459 10.7459 10.8459 10.8459 11.5981 11.5981 12.9598 12.9598 13.2563 13.2563 14.3307 14.3307 k = 0.0417 0.5167 0.6061 ( 2740 PWs) bands (ev): 2.1786 2.1786 3.6968 3.6968 6.2233 6.2233 7.0510 7.0510 8.2623 8.2623 8.8860 8.8860 8.9147 8.9147 9.2303 9.2303 9.8891 9.8891 10.2566 10.2566 10.5916 10.5916 10.6667 10.6667 10.7305 10.7305 10.8698 10.8698 11.6260 11.6260 12.9577 12.9577 13.1970 13.1970 14.4259 14.4259 k = 0.0476 0.5059 0.6184 ( 2742 PWs) bands (ev): 2.1832 2.1832 3.7161 3.7161 6.2413 6.2413 7.0388 7.0388 8.2564 8.2564 8.8884 8.8884 8.9214 8.9214 9.2019 9.2019 9.8801 9.8801 10.2278 10.2278 10.5990 10.5990 10.6536 10.6536 10.7338 10.7338 10.8947 10.8947 11.6528 11.6528 12.9551 12.9551 13.1424 13.1424 14.4920 14.4920 k = 0.0536 0.4950 0.6308 ( 2742 PWs) bands (ev): 2.1884 2.1884 3.7379 3.7379 6.2613 6.2613 7.0249 7.0249 8.2510 8.2510 8.8904 8.8904 8.9285 8.9285 9.1713 9.1713 9.8708 9.8708 10.1984 10.1984 10.5834 10.5834 10.6545 10.6545 10.7474 10.7474 10.9199 10.9199 11.6772 11.6772 12.9522 12.9522 13.0932 13.0932 14.5009 14.5009 k = 0.0595 0.4842 0.6432 ( 2744 PWs) bands (ev): 2.1940 2.1940 3.7621 3.7621 6.2832 6.2832 7.0093 7.0093 8.2464 8.2464 8.8920 8.8920 8.9355 8.9355 9.1389 9.1389 9.8612 9.8612 10.1688 10.1688 10.5508 10.5508 10.6696 10.6696 10.7646 10.7646 10.9452 10.9452 11.6985 11.6985 12.9488 12.9488 13.0500 13.0500 14.5046 14.5046 k = 0.0655 0.4734 0.6555 ( 2744 PWs) bands (ev): 2.2001 2.2001 3.7888 3.7888 6.3068 6.3068 6.9922 6.9922 8.2426 8.2426 8.8929 8.8929 8.9419 8.9419 9.1057 9.1057 9.8516 9.8516 10.1391 10.1391 10.5134 10.5134 10.6886 10.6886 10.7834 10.7834 10.9703 10.9703 11.7157 11.7157 12.9449 12.9449 13.0132 13.0132 14.5067 14.5067 k = 0.0714 0.4625 0.6679 ( 2738 PWs) bands (ev): 2.2067 2.2067 3.8178 3.8178 6.3319 6.3319 6.9735 6.9735 8.2401 8.2401 8.8931 8.8931 8.9464 8.9464 9.0731 9.0731 9.8420 9.8420 10.1097 10.1097 10.4748 10.4748 10.7087 10.7087 10.8028 10.8028 10.9950 10.9950 11.7284 11.7284 12.9405 12.9405 12.9830 12.9830 14.5065 14.5065 k = 0.0774 0.4517 0.6803 ( 2730 PWs) bands (ev): 2.2136 2.2136 3.8492 3.8492 6.3583 6.3583 6.9534 6.9534 8.2388 8.2388 8.8925 8.8925 8.9459 8.9459 9.0446 9.0446 9.8324 9.8324 10.0807 10.0807 10.4360 10.4360 10.7288 10.7288 10.8222 10.8222 11.0193 11.0193 11.7362 11.7362 12.9352 12.9352 12.9601 12.9601 14.5025 14.5025 k = 0.0833 0.4408 0.6927 ( 2736 PWs) bands (ev): 2.2210 2.2210 3.8829 3.8829 6.3857 6.3857 6.9320 6.9320 8.2391 8.2391 8.8908 8.8908 8.9348 8.9348 9.0258 9.0258 9.8230 9.8230 10.0524 10.0524 10.3976 10.3976 10.7483 10.7483 10.8413 10.8413 11.0430 11.0430 11.7389 11.7389 12.9282 12.9282 12.9448 12.9448 14.4921 14.4921 k = 0.0893 0.4300 0.7050 ( 2734 PWs) bands (ev): 2.2286 2.2286 3.9188 3.9188 6.4139 6.4139 6.9093 6.9093 8.2409 8.2409 8.8872 8.8872 8.9111 8.9111 9.0198 9.0198 9.8137 9.8137 10.0249 10.0249 10.3601 10.3601 10.7668 10.7668 10.8598 10.8598 11.0661 11.0661 11.7367 11.7367 12.9203 12.9203 12.9361 12.9361 14.4732 14.4732 k = 0.0952 0.4191 0.7174 ( 2742 PWs) bands (ev): 2.2366 2.2366 3.9569 3.9569 6.4424 6.4424 6.8856 6.8856 8.2443 8.2443 8.8708 8.8708 8.8907 8.8907 9.0218 9.0218 9.8045 9.8045 9.9984 9.9984 10.3236 10.3236 10.7841 10.7841 10.8773 10.8773 11.0885 11.0885 11.7298 11.7298 12.9141 12.9141 12.9308 12.9308 14.4461 14.4461 k = 0.1012 0.4083 0.7298 ( 2738 PWs) bands (ev): 2.2448 2.2448 3.9971 3.9971 6.4710 6.4710 6.8610 6.8610 8.2494 8.2494 8.8355 8.8355 8.8847 8.8847 9.0272 9.0272 9.7954 9.7954 9.9730 9.9730 10.2883 10.2883 10.7998 10.7998 10.8936 10.8936 11.1103 11.1103 11.7190 11.7190 12.9105 12.9105 12.9275 12.9275 14.4143 14.4143 k = 0.1071 0.3975 0.7421 ( 2734 PWs) bands (ev): 2.2532 2.2532 4.0393 4.0393 6.4993 6.4993 6.8356 6.8356 8.2561 8.2561 8.7968 8.7968 8.8799 8.8799 9.0336 9.0336 9.7865 9.7865 9.9490 9.9490 10.2543 10.2543 10.8138 10.8138 10.9085 10.9085 11.1314 11.1314 11.7047 11.7047 12.9083 12.9083 12.9265 12.9265 14.3818 14.3818 k = 0.1131 0.3866 0.7545 ( 2734 PWs) bands (ev): 2.2617 2.2617 4.0835 4.0835 6.5269 6.5269 6.8097 6.8097 8.2644 8.2644 8.7576 8.7576 8.8747 8.8747 9.0400 9.0400 9.7776 9.7776 9.9265 9.9265 10.2217 10.2217 10.8259 10.8259 10.9218 10.9218 11.1518 11.1518 11.6877 11.6877 12.9064 12.9064 12.9282 12.9282 14.3512 14.3512 k = 0.1190 0.3758 0.7669 ( 2736 PWs) bands (ev): 2.2703 2.2703 4.1295 4.1295 6.5532 6.5532 6.7834 6.7834 8.2742 8.2742 8.7188 8.7188 8.8691 8.8691 9.0457 9.0457 9.7688 9.7688 9.9057 9.9057 10.1905 10.1905 10.8361 10.8361 10.9333 10.9333 11.1714 11.1714 11.6686 11.6686 12.9043 12.9043 12.9325 12.9325 14.3240 14.3240 k = 0.1250 0.3649 0.7792 ( 2734 PWs) bands (ev): 2.2790 2.2790 4.1773 4.1773 6.5778 6.5778 6.7570 6.7570 8.2855 8.2855 8.6812 8.6812 8.8631 8.8631 9.0504 9.0504 9.7601 9.7601 9.8867 9.8867 10.1608 10.1608 10.8443 10.8443 10.9428 10.9428 11.1904 11.1904 11.6481 11.6481 12.9024 12.9024 12.9383 12.9383 14.3009 14.3009 k = 0.1310 0.3541 0.7916 ( 2738 PWs) bands (ev): 2.2877 2.2877 4.2267 4.2267 6.6001 6.6001 6.7306 6.7306 8.2980 8.2980 8.6454 8.6454 8.8568 8.8568 9.0537 9.0537 9.7515 9.7515 9.8695 9.8695 10.1325 10.1325 10.8506 10.8506 10.9502 10.9502 11.2084 11.2084 11.6268 11.6268 12.9009 12.9009 12.9448 12.9448 14.2821 14.2821 k = 0.1369 0.3433 0.8040 ( 2732 PWs) bands (ev): 2.2964 2.2964 4.2777 4.2777 6.6194 6.6194 6.7045 6.7045 8.3118 8.3118 8.6120 8.6120 8.8501 8.8501 9.0554 9.0554 9.7430 9.7430 9.8544 9.8544 10.1057 10.1057 10.8551 10.8551 10.9554 10.9554 11.2256 11.2256 11.6052 11.6052 12.9002 12.9002 12.9515 12.9515 14.2677 14.2677 k = 0.1429 0.3324 0.8163 ( 2730 PWs) bands (ev): 2.3050 2.3050 4.3300 4.3300 6.6349 6.6349 6.6794 6.6794 8.3266 8.3266 8.5816 8.5816 8.8432 8.8432 9.0551 9.0551 9.7348 9.7348 9.8414 9.8414 10.0803 10.0803 10.8579 10.8579 10.9584 10.9584 11.2419 11.2419 11.5838 11.5838 12.9004 12.9004 12.9578 12.9578 14.2577 14.2577 k = 0.1488 0.3216 0.8287 ( 2734 PWs) bands (ev): 2.3134 2.3134 4.3835 4.3835 6.6417 6.6417 6.6597 6.6597 8.3423 8.3423 8.5546 8.5546 8.8362 8.8362 9.0527 9.0527 9.7268 9.7268 9.8305 9.8305 10.0563 10.0563 10.8592 10.8592 10.9590 10.9590 11.2571 11.2571 11.5628 11.5628 12.9015 12.9015 12.9634 12.9634 14.2518 14.2518 k = 0.1548 0.3107 0.8411 ( 2736 PWs) bands (ev): 2.3216 2.3216 4.4381 4.4381 6.6247 6.6247 6.6602 6.6602 8.3588 8.3588 8.5317 8.5317 8.8291 8.8291 9.0481 9.0481 9.7192 9.7192 9.8216 9.8216 10.0336 10.0336 10.8593 10.8593 10.9575 10.9575 11.2712 11.2712 11.5426 11.5426 12.9036 12.9036 12.9682 12.9682 14.2497 14.2497 k = 0.1607 0.2999 0.8534 ( 2738 PWs) bands (ev): 2.3296 2.3296 4.4934 4.4934 6.6017 6.6017 6.6629 6.6629 8.3759 8.3759 8.5131 8.5131 8.8219 8.8219 9.0412 9.0412 9.7121 9.7121 9.8148 9.8148 10.0121 10.0121 10.8583 10.8583 10.9537 10.9537 11.2843 11.2843 11.5235 11.5235 12.9066 12.9066 12.9720 12.9720 14.2512 14.2512 k = 0.1667 0.2890 0.8658 ( 2744 PWs) bands (ev): 2.3373 2.3373 4.5494 4.5494 6.5789 6.5789 6.6614 6.6614 8.3933 8.3933 8.4994 8.4994 8.8148 8.8148 9.0320 9.0320 9.7055 9.7055 9.8099 9.8099 9.9918 9.9918 10.8563 10.8563 10.9479 10.9479 11.2961 11.2961 11.5056 11.5056 12.9105 12.9105 12.9750 12.9750 14.2558 14.2558 k = 0.1726 0.2782 0.8782 ( 2746 PWs) bands (ev): 2.3447 2.3447 4.6056 4.6056 6.5570 6.5570 6.6553 6.6553 8.4108 8.4108 8.4906 8.4906 8.8078 8.8078 9.0205 9.0205 9.6997 9.6997 9.8067 9.8067 9.9726 9.9726 10.8538 10.8538 10.9403 10.9403 11.3068 11.3068 11.4890 11.4890 12.9151 12.9151 12.9772 12.9772 14.2632 14.2632 k = 0.1786 0.2674 0.8906 ( 2742 PWs) bands (ev): 2.3518 2.3518 4.6618 4.6618 6.5362 6.5362 6.6444 6.6444 8.4283 8.4283 8.4869 8.4869 8.8009 8.8009 9.0069 9.0069 9.6946 9.6946 9.8050 9.8050 9.9543 9.9543 10.8509 10.8509 10.9312 10.9312 11.3163 11.3163 11.4738 11.4738 12.9205 12.9205 12.9786 12.9786 14.2728 14.2728 k = 0.1845 0.2565 0.9029 ( 2738 PWs) bands (ev): 2.3584 2.3584 4.7176 4.7176 6.5166 6.5166 6.6291 6.6291 8.4456 8.4456 8.4882 8.4882 8.7942 8.7942 8.9912 8.9912 9.6905 9.6905 9.8046 9.8046 9.9370 9.9370 10.8477 10.8477 10.9207 10.9207 11.3247 11.3247 11.4601 11.4601 12.9262 12.9262 12.9795 12.9795 14.2844 14.2844 k = 0.1905 0.2457 0.9153 ( 2740 PWs) bands (ev): 2.3646 2.3646 4.7726 4.7726 6.4983 6.4983 6.6099 6.6099 8.4624 8.4624 8.4943 8.4943 8.7876 8.7876 8.9735 8.9735 9.6872 9.6872 9.8052 9.8052 9.9206 9.9206 10.8443 10.8443 10.9093 10.9093 11.3320 11.3320 11.4477 11.4477 12.9323 12.9323 12.9798 12.9798 14.2972 14.2972 k = 0.1964 0.2348 0.9277 ( 2744 PWs) bands (ev): 2.3703 2.3703 4.8262 4.8262 6.4815 6.4815 6.5873 6.5873 8.4787 8.4787 8.5045 8.5045 8.7814 8.7814 8.9540 8.9540 9.6849 9.6849 9.8066 9.8066 9.9051 9.9051 10.8410 10.8410 10.8974 10.8974 11.3382 11.3382 11.4368 11.4368 12.9384 12.9384 12.9797 12.9797 14.3110 14.3110 k = 0.2024 0.2240 0.9400 ( 2746 PWs) bands (ev): 2.3755 2.3755 4.8778 4.8778 6.4661 6.4661 6.5624 6.5624 8.4946 8.4946 8.5182 8.5182 8.7754 8.7754 8.9330 8.9330 9.6837 9.6837 9.8085 9.8085 9.8904 9.8904 10.8378 10.8378 10.8854 10.8854 11.3434 11.3434 11.4272 11.4272 12.9446 12.9446 12.9795 12.9795 14.3250 14.3250 k = 0.2083 0.2131 0.9524 ( 2744 PWs) bands (ev): 2.3801 2.3801 4.9268 4.9268 6.4523 6.4523 6.5361 6.5361 8.5099 8.5099 8.5349 8.5349 8.7697 8.7697 8.9106 8.9106 9.6833 9.6833 9.8107 9.8107 9.8767 9.8767 10.8349 10.8349 10.8736 10.8736 11.3477 11.3477 11.4190 11.4190 12.9504 12.9504 12.9792 12.9792 14.3389 14.3389 k = 0.2143 0.2023 0.9648 ( 2744 PWs) bands (ev): 2.3842 2.3842 4.9722 4.9722 6.4400 6.4400 6.5096 6.5096 8.5241 8.5241 8.5542 8.5542 8.7644 8.7644 8.8869 8.8869 9.6839 9.6839 9.8131 9.8131 9.8640 9.8640 10.8323 10.8323 10.8624 10.8624 11.3513 11.3513 11.4120 11.4120 12.9558 12.9558 12.9788 12.9788 14.3520 14.3520 k = 0.2202 0.1915 0.9771 ( 2740 PWs) bands (ev): 2.3877 2.3877 5.0133 5.0133 6.4292 6.4292 6.4844 6.4844 8.5366 8.5366 8.5760 8.5760 8.7594 8.7594 8.8625 8.8625 9.6851 9.6851 9.8153 9.8153 9.8526 9.8526 10.8300 10.8300 10.8523 10.8523 11.3541 11.3541 11.4062 11.4062 12.9605 12.9605 12.9785 12.9785 14.3640 14.3640 k = 0.2262 0.1806 0.9895 ( 2738 PWs) bands (ev): 2.3906 2.3906 5.0489 5.0489 6.4196 6.4196 6.4619 6.4619 8.5473 8.5473 8.5997 8.5997 8.7546 8.7546 8.8376 8.8376 9.6869 9.6869 9.8172 9.8172 9.8427 9.8427 10.8280 10.8280 10.8435 10.8435 11.3563 11.3563 11.4015 11.4015 12.9644 12.9644 12.9784 12.9784 14.3745 14.3745 k = 0.2321 0.1698 1.0019 ( 2736 PWs) bands (ev): 2.3929 2.3929 5.0781 5.0781 6.4111 6.4111 6.4437 6.4437 8.5558 8.5558 8.6244 8.6244 8.7499 8.7499 8.8132 8.8132 9.6888 9.6888 9.8185 9.8185 9.8348 9.8348 10.8264 10.8264 10.8363 10.8363 11.3578 11.3578 11.3979 11.3979 12.9673 12.9673 12.9786 12.9786 14.3829 14.3829 k = 0.2381 0.1589 1.0142 ( 2738 PWs) bands (ev): 2.3945 2.3945 5.0998 5.0998 6.4035 6.4035 6.4310 6.4310 8.5621 8.5621 8.6491 8.6491 8.7441 8.7441 8.7911 8.7911 9.6906 9.6906 9.8188 9.8188 9.8294 9.8294 10.8253 10.8253 10.8311 10.8311 11.3589 11.3589 11.3954 11.3954 12.9691 12.9691 12.9790 12.9790 14.3892 14.3892 k = 0.2440 0.1481 1.0266 ( 2742 PWs) bands (ev): 2.3955 2.3955 5.1132 5.1132 6.3979 6.3979 6.4241 6.4241 8.5659 8.5659 8.6713 8.6713 8.7355 8.7355 8.7756 8.7756 9.6918 9.6918 9.8181 9.8181 9.8269 9.8269 10.8244 10.8244 10.8280 10.8280 11.3595 11.3595 11.3938 11.3938 12.9700 12.9700 12.9793 12.9793 14.3930 14.3930 k = 0.2500 0.1372 1.0390 ( 2748 PWs) bands (ev): 2.3958 2.3958 5.1178 5.1178 6.3958 6.3958 6.4219 6.4219 8.5672 8.5672 8.6825 8.6825 8.7289 8.7289 8.7704 8.7704 9.6922 9.6922 9.8175 9.8175 9.8263 9.8263 10.8241 10.8241 10.8270 10.8270 11.3597 11.3597 11.3933 11.3933 12.9702 12.9702 12.9795 12.9795 14.3943 14.3943 k = 0.2500 0.1372 1.0390 ( 2748 PWs) bands (ev): 2.3958 2.3958 5.1178 5.1178 6.3958 6.3958 6.4219 6.4219 8.5672 8.5672 8.6825 8.6825 8.7289 8.7289 8.7704 8.7704 9.6922 9.6922 9.8175 9.8175 9.8263 9.8263 10.8241 10.8241 10.8270 10.8270 11.3597 11.3597 11.3933 11.3933 12.9702 12.9702 12.9795 12.9795 14.3943 14.3943 k = 0.2632 0.1445 1.0307 ( 2743 PWs) bands (ev): 2.3957 2.3957 5.1168 5.1168 6.3965 6.3965 6.4223 6.4223 8.5608 8.5608 8.6841 8.6841 8.7248 8.7248 8.7794 8.7794 9.6920 9.6920 9.8129 9.8129 9.8307 9.8307 10.8176 10.8176 10.8338 10.8338 11.3596 11.3596 11.3936 11.3936 12.9688 12.9688 12.9807 12.9807 14.3956 14.3956 k = 0.2763 0.1517 1.0225 ( 2747 PWs) bands (ev): 2.3956 2.3956 5.1137 5.1137 6.3983 6.3983 6.4241 6.4241 8.5439 8.5439 8.6805 8.6805 8.7291 8.7291 8.7960 8.7960 9.6913 9.6913 9.8050 9.8050 9.8382 9.8382 10.8100 10.8100 10.8426 10.8426 11.3591 11.3591 11.3944 11.3944 12.9660 12.9660 12.9832 12.9832 14.3992 14.3992 k = 0.2895 0.1589 1.0143 ( 2747 PWs) bands (ev): 2.3953 2.3953 5.1080 5.1080 6.4013 6.4013 6.4276 6.4276 8.5199 8.5199 8.6690 8.6690 8.7462 8.7462 8.8145 8.8145 9.6899 9.6899 9.7967 9.7967 9.8459 9.8459 10.8027 10.8027 10.8519 10.8519 11.3583 11.3583 11.3957 11.3957 12.9626 12.9626 12.9862 12.9862 14.4049 14.4049 k = 0.3026 0.1661 1.0060 ( 2753 PWs) bands (ev): 2.3951 2.3951 5.0995 5.0995 6.4051 6.4051 6.4338 6.4338 8.4917 8.4917 8.6550 8.6550 8.7688 8.7688 8.8336 8.8336 9.6878 9.6878 9.7883 9.7883 9.8533 9.8533 10.7958 10.7958 10.8617 10.8617 11.3574 11.3574 11.3977 11.3977 12.9590 12.9590 12.9894 12.9894 14.4126 14.4126 k = 0.3158 0.1734 0.9978 ( 2757 PWs) bands (ev): 2.3949 2.3949 5.0879 5.0879 6.4092 6.4092 6.4435 6.4435 8.4610 8.4610 8.6404 8.6404 8.7938 8.7938 8.8528 8.8528 9.6849 9.6849 9.7799 9.7799 9.8605 9.8605 10.7893 10.7893 10.8720 10.8720 11.3563 11.3563 11.4003 11.4003 12.9553 12.9553 12.9929 12.9929 14.4220 14.4220 k = 0.3289 0.1806 0.9895 ( 2755 PWs) bands (ev): 2.3949 2.3949 5.0731 5.0731 6.4133 6.4133 6.4573 6.4573 8.4288 8.4288 8.6257 8.6257 8.8195 8.8195 8.8717 8.8717 9.6812 9.6812 9.7716 9.7716 9.8674 9.8674 10.7834 10.7834 10.8830 10.8830 11.3551 11.3551 11.4035 11.4035 12.9515 12.9515 12.9967 12.9967 14.4329 14.4329 k = 0.3421 0.1878 0.9813 ( 2757 PWs) bands (ev): 2.3950 2.3950 5.0551 5.0551 6.4174 6.4174 6.4750 6.4750 8.3958 8.3958 8.6110 8.6110 8.8454 8.8454 8.8902 8.8902 9.6766 9.6766 9.7634 9.7634 9.8738 9.8738 10.7781 10.7781 10.8944 10.8944 11.3538 11.3538 11.4075 11.4075 12.9476 12.9476 13.0007 13.0007 14.4452 14.4452 k = 0.3553 0.1950 0.9731 ( 2763 PWs) bands (ev): 2.3953 2.3953 5.0340 5.0340 6.4217 6.4217 6.4967 6.4967 8.3625 8.3625 8.5962 8.5962 8.8711 8.8711 8.9081 8.9081 9.6710 9.6710 9.7555 9.7555 9.8798 9.8798 10.7735 10.7735 10.9063 10.9063 11.3525 11.3525 11.4121 11.4121 12.9438 12.9438 13.0052 13.0052 14.4584 14.4584 k = 0.3684 0.2023 0.9648 ( 2759 PWs) bands (ev): 2.3958 2.3958 5.0099 5.0099 6.4263 6.4263 6.5220 6.5220 8.3291 8.3291 8.5814 8.5814 8.8962 8.8962 8.9252 8.9252 9.6645 9.6645 9.7480 9.7480 9.8854 9.8854 10.7696 10.7696 10.9188 10.9188 11.3512 11.3512 11.4174 11.4174 12.9400 12.9400 13.0100 13.0100 14.4726 14.4726 k = 0.3816 0.2095 0.9566 ( 2755 PWs) bands (ev): 2.3966 2.3966 4.9829 4.9829 6.4313 6.4313 6.5507 6.5507 8.2958 8.2958 8.5666 8.5666 8.9204 8.9204 8.9416 8.9416 9.6569 9.6569 9.7409 9.7409 9.8904 9.8904 10.7664 10.7664 10.9317 10.9317 11.3501 11.3501 11.4233 11.4233 12.9363 12.9363 13.0152 13.0152 14.4872 14.4872 k = 0.3947 0.2167 0.9483 ( 2753 PWs) bands (ev): 2.3975 2.3975 4.9534 4.9534 6.4367 6.4367 6.5824 6.5824 8.2629 8.2629 8.5519 8.5519 8.9428 8.9428 8.9577 8.9577 9.6485 9.6485 9.7345 9.7345 9.8949 9.8949 10.7641 10.7641 10.9450 10.9450 11.3490 11.3490 11.4299 11.4299 12.9326 12.9326 13.0208 13.0208 14.5022 14.5022 k = 0.4079 0.2239 0.9401 ( 2754 PWs) bands (ev): 2.3987 2.3987 4.9217 4.9217 6.4425 6.4425 6.6168 6.6168 8.2306 8.2306 8.5376 8.5376 8.9615 8.9615 8.9752 8.9752 9.6390 9.6390 9.7288 9.7288 9.8988 9.8988 10.7625 10.7625 10.9586 10.9586 11.3480 11.3480 11.4371 11.4371 12.9291 12.9291 13.0268 13.0268 14.5169 14.5169 k = 0.4211 0.2312 0.9318 ( 2760 PWs) bands (ev): 2.4001 2.4001 4.8880 4.8880 6.4489 6.4489 6.6533 6.6533 8.1988 8.1988 8.5236 8.5236 8.9751 8.9751 8.9949 8.9949 9.6288 9.6288 9.7241 9.7241 9.9022 9.9022 10.7618 10.7618 10.9725 10.9725 11.3471 11.3471 11.4449 11.4449 12.9257 12.9257 13.0330 13.0330 14.5311 14.5311 k = 0.4342 0.2384 0.9236 ( 2760 PWs) bands (ev): 2.4017 2.4017 4.8528 4.8528 6.4557 6.4557 6.6915 6.6915 8.1678 8.1678 8.5104 8.5104 8.9852 8.9852 9.0151 9.0151 9.6179 9.6179 9.7205 9.7205 9.9048 9.9048 10.7619 10.7619 10.9866 10.9866 11.3462 11.3462 11.4532 11.4532 12.9226 12.9226 13.0395 13.0395 14.5439 14.5439 k = 0.4474 0.2456 0.9154 ( 2762 PWs) bands (ev): 2.4033 2.4033 4.8163 4.8163 6.4631 6.4631 6.7309 6.7309 8.1376 8.1376 8.4980 8.4980 8.9928 8.9928 9.0346 9.0346 9.6065 9.6065 9.7182 9.7182 9.9069 9.9069 10.7629 10.7629 11.0008 11.0008 11.3455 11.3455 11.4621 11.4621 12.9196 12.9196 13.0462 13.0462 14.5547 14.5547 k = 0.4605 0.2528 0.9071 ( 2768 PWs) bands (ev): 2.4050 2.4050 4.7790 4.7790 6.4710 6.4710 6.7710 6.7710 8.1085 8.1085 8.4869 8.4869 8.9978 8.9978 9.0528 9.0528 9.5950 9.5950 9.7172 9.7172 9.9083 9.9083 10.7648 10.7648 11.0150 11.0150 11.3448 11.3448 11.4714 11.4714 12.9168 12.9168 13.0530 13.0530 14.5624 14.5624 k = 0.4737 0.2601 0.8989 ( 2772 PWs) bands (ev): 2.4067 2.4067 4.7410 4.7410 6.4795 6.4795 6.8112 6.8112 8.0805 8.0805 8.4772 8.4772 9.0002 9.0002 9.0695 9.0695 9.5834 9.5834 9.7179 9.7179 9.9091 9.9091 10.7676 10.7676 11.0291 11.0291 11.3442 11.3442 11.4810 11.4810 12.9144 12.9144 13.0600 13.0600 14.5659 14.5659 k = 0.4868 0.2673 0.8906 ( 2774 PWs) bands (ev): 2.4083 2.4083 4.7029 4.7029 6.4885 6.4885 6.8508 6.8508 8.0538 8.0538 8.4692 8.4692 9.0002 9.0002 9.0844 9.0844 9.5723 9.5723 9.7203 9.7203 9.9092 9.9092 10.7712 10.7712 11.0431 11.0431 11.3436 11.3436 11.4908 11.4908 12.9122 12.9122 13.0669 13.0669 14.5639 14.5639 k = 0.5000 0.2745 0.8824 ( 2768 PWs) bands (ev): 2.4097 2.4097 4.6649 4.6649 6.4982 6.4982 6.8892 6.8892 8.0287 8.0287 8.4633 8.4633 8.9976 8.9976 9.0970 9.0970 9.5620 9.5620 9.7245 9.7245 9.9087 9.9087 10.7757 10.7757 11.0568 11.0568 11.3432 11.3432 11.5008 11.5008 12.9103 12.9103 13.0738 13.0738 14.5555 14.5555 k = 0.5000 0.2745 0.8824 ( 2768 PWs) bands (ev): 2.4097 2.4097 4.6649 4.6649 6.4982 6.4982 6.8892 6.8892 8.0287 8.0287 8.4633 8.4633 8.9976 8.9976 9.0970 9.0970 9.5620 9.5620 9.7245 9.7245 9.9087 9.9087 10.7757 10.7757 11.0568 11.0568 11.3432 11.3432 11.5008 11.5008 12.9103 12.9103 13.0738 13.0738 14.5555 14.5555 k = 0.5000 0.2745 0.8651 ( 2770 PWs) bands (ev): 2.4121 2.4121 4.5845 4.5845 6.5203 6.5203 6.9685 6.9685 7.9771 7.9771 8.4533 8.4533 8.9889 8.9889 9.1214 9.1214 9.5412 9.5412 9.7356 9.7356 9.9066 9.9066 10.7865 10.7865 11.0867 11.0867 11.3421 11.3421 11.5229 11.5229 12.9065 12.9065 13.0889 13.0889 14.5289 14.5289 k = 0.5000 0.2745 0.8478 ( 2766 PWs) bands (ev): 2.4142 2.4142 4.5028 4.5028 6.5445 6.5445 7.0485 7.0485 7.9239 7.9239 8.4432 8.4432 8.9794 8.9794 9.1463 9.1463 9.5197 9.5197 9.7479 9.7479 9.9034 9.9034 10.7985 10.7985 11.1194 11.1194 11.3410 11.3410 11.5473 11.5473 12.9024 12.9024 13.1060 13.1060 14.4988 14.4988 k = 0.5000 0.2745 0.8305 ( 2762 PWs) bands (ev): 2.4160 2.4160 4.4202 4.4202 6.5708 6.5708 7.1286 7.1286 7.8700 7.8700 8.4331 8.4331 8.9691 8.9691 9.1717 9.1717 9.4979 9.4979 9.7614 9.7614 9.8992 9.8992 10.8116 10.8116 11.1549 11.1549 11.3397 11.3397 11.5738 11.5738 12.8980 12.8980 13.1250 13.1250 14.4654 14.4654 k = 0.5000 0.2745 0.8132 ( 2758 PWs) bands (ev): 2.4171 2.4171 4.3371 4.3371 6.5993 6.5993 7.2080 7.2080 7.8158 7.8158 8.4231 8.4231 8.9579 8.9579 9.1976 9.1976 9.4758 9.4758 9.7761 9.7761 9.8937 9.8937 10.8259 10.8259 11.1930 11.1930 11.3384 11.3384 11.6026 11.6026 12.8934 12.8934 13.1461 13.1461 14.4286 14.4286 k = 0.5000 0.2745 0.7959 ( 2758 PWs) bands (ev): 2.4175 2.4175 4.2538 4.2538 6.6298 6.6298 7.2863 7.2863 7.7620 7.7620 8.4133 8.4133 8.9460 8.9460 9.2239 9.2239 9.4539 9.4539 9.7920 9.7920 9.8872 9.8872 10.8412 10.8412 11.2337 11.2337 11.3370 11.3370 11.6334 11.6334 12.8884 12.8884 13.1692 13.1692 14.3886 14.3886 k = 0.5000 0.2745 0.7786 ( 2758 PWs) bands (ev): 2.4169 2.4169 4.1708 4.1708 6.6622 6.6622 7.3630 7.3630 7.7091 7.7091 8.4039 8.4039 8.9334 8.9334 9.2507 9.2507 9.4322 9.4322 9.8091 9.8091 9.8794 9.8794 10.8577 10.8577 11.2769 11.2769 11.3356 11.3356 11.6664 11.6664 12.8834 12.8834 13.1944 13.1944 14.3455 14.3455 k = 0.5000 0.2745 0.7613 ( 2762 PWs) bands (ev): 2.4153 2.4153 4.0881 4.0881 6.6966 6.6966 7.4376 7.4376 7.6575 7.6575 8.3950 8.3950 8.9200 8.9200 9.2778 9.2778 9.4112 9.4112 9.8274 9.8274 9.8706 9.8706 10.8753 10.8753 11.3219 11.3219 11.3346 11.3346 11.7015 11.7015 12.8779 12.8779 13.2218 13.2218 14.2995 14.2995 k = 0.5000 0.2745 0.7440 ( 2762 PWs) bands (ev): 2.4125 2.4125 4.0060 4.0060 6.7329 6.7329 7.5095 7.5095 7.6080 7.6080 8.3868 8.3868 8.9060 8.9060 9.3053 9.3053 9.3912 9.3912 9.8468 9.8468 9.8607 9.8607 10.8940 10.8940 11.3321 11.3321 11.3709 11.3709 11.7387 11.7387 12.8724 12.8724 13.2511 13.2511 14.2506 14.2506 k = 0.5000 0.2745 0.7267 ( 2762 PWs) bands (ev): 2.4082 2.4082 3.9246 3.9246 6.7709 6.7709 7.5558 7.5558 7.5835 7.5835 8.3795 8.3795 8.8914 8.8914 9.3315 9.3315 9.3739 9.3739 9.8498 9.8498 9.8674 9.8674 10.9138 10.9138 11.3307 11.3307 11.4210 11.4210 11.7778 11.7778 12.8666 12.8666 13.2824 13.2824 14.1991 14.1991 k = 0.5000 0.2745 0.7094 ( 2758 PWs) bands (ev): 2.4024 2.4024 3.8441 3.8441 6.8107 6.8107 7.5130 7.5130 7.6472 7.6472 8.3732 8.3732 8.8761 8.8761 9.3428 9.3428 9.3734 9.3734 9.8379 9.8379 9.8891 9.8891 10.9346 10.9346 11.3291 11.3291 11.4734 11.4734 11.8190 11.8190 12.8606 12.8606 13.3156 13.3156 14.1451 14.1451 k = 0.5000 0.2745 0.6921 ( 2770 PWs) bands (ev): 2.3949 2.3949 3.7646 3.7646 6.8522 6.8522 7.4703 7.4703 7.7100 7.7100 8.3681 8.3681 8.8603 8.8603 9.3301 9.3301 9.3987 9.3987 9.8250 9.8250 9.9117 9.9117 10.9564 10.9564 11.3277 11.3277 11.5278 11.5278 11.8620 11.8620 12.8546 12.8546 13.3503 13.3503 14.0888 14.0888 k = 0.5000 0.2745 0.6748 ( 2766 PWs) bands (ev): 2.3857 2.3857 3.6862 3.6862 6.8954 6.8954 7.4302 7.4302 7.7695 7.7695 8.3646 8.3646 8.8440 8.8440 9.3150 9.3150 9.4285 9.4285 9.8113 9.8113 9.9354 9.9354 10.9792 10.9792 11.3262 11.3262 11.5842 11.5842 11.9072 11.9072 12.8485 12.8485 13.3864 13.3864 14.0305 14.0306 k = 0.5000 0.2745 0.6575 ( 2766 PWs) bands (ev): 2.3745 2.3745 3.6090 3.6090 6.9401 6.9401 7.3930 7.3930 7.8251 7.8251 8.3629 8.3629 8.8273 8.8273 9.3007 9.3007 9.4597 9.4597 9.7968 9.7968 9.9600 9.9600 11.0029 11.0029 11.3250 11.3250 11.6426 11.6426 11.9541 11.9541 12.8423 12.8423 13.4236 13.4236 13.9704 13.9704 k = 0.5000 0.2745 0.6402 ( 2758 PWs) bands (ev): 2.3614 2.3614 3.5330 3.5330 6.9862 6.9862 7.3588 7.3588 7.8768 7.8768 8.3631 8.3631 8.8102 8.8102 9.2878 9.2878 9.4919 9.4919 9.7816 9.7816 9.9854 9.9854 11.0274 11.0274 11.3239 11.3239 11.7028 11.7028 12.0030 12.0030 12.8361 12.8361 13.4615 13.4615 13.9087 13.9087 k = 0.5000 0.2745 0.6229 ( 2756 PWs) bands (ev): 2.3463 2.3463 3.4584 3.4584 7.0338 7.0338 7.3277 7.3277 7.9243 7.9243 8.3656 8.3656 8.7927 8.7927 9.2764 9.2764 9.5251 9.5251 9.7658 9.7658 10.0114 10.0114 11.0528 11.0528 11.3232 11.3232 11.7646 11.7646 12.0536 12.0536 12.8298 12.8298 13.4997 13.4997 13.8456 13.8456 k = 0.5000 0.2745 0.6056 ( 2752 PWs) bands (ev): 2.3292 2.3292 3.3853 3.3853 7.0827 7.0827 7.2995 7.2995 7.9677 7.9677 8.3706 8.3706 8.7750 8.7750 9.2666 9.2666 9.5589 9.5589 9.7494 9.7494 10.0379 10.0379 11.0790 11.0790 11.3228 11.3228 11.8279 11.8279 12.1059 12.1059 12.8236 12.8236 13.5378 13.5378 13.7813 13.7813 k = 0.5000 0.2745 0.5883 ( 2748 PWs) bands (ev): 2.3101 2.3101 3.3136 3.3136 7.1328 7.1328 7.2744 7.2744 8.0070 8.0070 8.3784 8.3784 8.7570 8.7570 9.2585 9.2585 9.5935 9.5935 9.7327 9.7327 10.0648 10.0648 11.1057 11.1057 11.3229 11.3229 11.8926 11.8926 12.1599 12.1599 12.8175 12.8175 13.5751 13.5751 13.7163 13.7163 k = 0.5000 0.2745 0.5710 ( 2748 PWs) bands (ev): 2.2890 2.2890 3.2434 3.2434 7.1836 7.1836 7.2524 7.2524 8.0422 8.0422 8.3892 8.3892 8.7388 8.7388 9.2518 9.2518 9.6286 9.6286 9.7161 9.7161 10.0917 10.0917 11.1329 11.1329 11.3237 11.3237 11.9584 11.9584 12.2155 12.2155 12.8113 12.8113 13.6098 13.6098 13.6521 13.6521 k = 0.5000 0.2745 0.5537 ( 2744 PWs) bands (ev): 2.2660 2.2660 3.1748 3.1748 7.2241 7.2241 7.2445 7.2445 8.0734 8.0734 8.4032 8.4032 8.7204 8.7204 9.2466 9.2466 9.6622 9.6622 9.7013 9.7013 10.1186 10.1186 11.1607 11.1607 11.3254 11.3254 12.0253 12.0253 12.2727 12.2727 12.8053 12.8053 13.5813 13.5813 13.6491 13.6491 k = 0.5000 0.2745 0.5364 ( 2748 PWs) bands (ev): 2.2412 2.2412 3.1079 3.1079 7.2119 7.2119 7.2927 7.2927 8.1010 8.1010 8.4207 8.4207 8.7020 8.7020 9.2426 9.2426 9.6727 9.6727 9.7102 9.7102 10.1451 10.1451 11.1886 11.1886 11.3282 11.3282 12.0928 12.0928 12.3313 12.3313 12.7993 12.7993 13.5154 13.5154 13.6813 13.6813 k = 0.5000 0.2745 0.5191 ( 2746 PWs) bands (ev): 2.2147 2.2147 3.0427 3.0427 7.1967 7.1967 7.3470 7.3470 8.1251 8.1251 8.4420 8.4420 8.6836 8.6836 9.2396 9.2396 9.6577 9.6577 9.7451 9.7451 10.1709 10.1709 11.2166 11.2166 11.3324 11.3324 12.1609 12.1609 12.3912 12.3912 12.7936 12.7936 13.4488 13.4488 13.7118 13.7118 k = 0.5000 0.2745 0.5018 ( 2742 PWs) bands (ev): 2.1867 2.1867 2.9792 2.9792 7.1829 7.1829 7.4026 7.4026 8.1460 8.1460 8.4671 8.4671 8.6652 8.6652 9.2375 9.2375 9.6400 9.6400 9.7836 9.7836 10.1957 10.1957 11.2443 11.2443 11.3387 11.3387 12.2290 12.2290 12.4525 12.4525 12.7880 12.7880 13.3824 13.3824 13.7392 13.7392 k = 0.5000 0.2745 0.4845 ( 2732 PWs) bands (ev): 2.1573 2.1573 2.9174 2.9174 7.1705 7.1705 7.4592 7.4592 8.1640 8.1640 8.4961 8.4961 8.6468 8.6468 9.2361 9.2361 9.6218 9.6218 9.8233 9.8233 10.2190 10.2190 11.2712 11.2712 11.3475 11.3475 12.2967 12.2967 12.5149 12.5149 12.7826 12.7826 13.3166 13.3166 13.7580 13.7580 k = 0.5000 0.2745 0.4672 ( 2724 PWs) bands (ev): 2.1267 2.1267 2.8575 2.8575 7.1594 7.1594 7.5167 7.5167 8.1796 8.1796 8.5292 8.5292 8.6287 8.6287 9.2350 9.2350 9.6034 9.6034 9.8641 9.8641 10.2406 10.2406 11.2964 11.2964 11.3600 11.3600 12.3634 12.3634 12.5782 12.5782 12.7775 12.7775 13.2519 13.2519 13.7292 13.7292 k = 0.5000 0.2745 0.4499 ( 2724 PWs) bands (ev): 2.0950 2.0950 2.7994 2.7994 7.1494 7.1494 7.5750 7.5750 8.1930 8.1930 8.5662 8.5662 8.6109 8.6109 9.2340 9.2340 9.5848 9.5848 9.9057 9.9057 10.2600 10.2600 11.3190 11.3190 11.3768 11.3768 12.4283 12.4283 12.6423 12.6423 12.7726 12.7726 13.1889 13.1889 13.6799 13.6799 k = 0.5000 0.2745 0.4326 ( 2720 PWs) bands (ev): 2.0626 2.0626 2.7433 2.7433 7.1401 7.1401 7.6340 7.6340 8.2046 8.2046 8.5916 8.5916 8.6089 8.6089 9.2330 9.2330 9.5664 9.5664 9.9482 9.9482 10.2767 10.2767 11.3393 11.3393 11.3984 11.3984 12.4900 12.4900 12.7067 12.7067 12.7684 12.7684 13.1288 13.1288 13.6285 13.6285 k = 0.5000 0.2745 0.4152 ( 2728 PWs) bands (ev): 2.0295 2.0295 2.6890 2.6890 7.1315 7.1315 7.6937 7.6937 8.2146 8.2146 8.5749 8.5749 8.6531 8.6531 9.2316 9.2316 9.5480 9.5480 9.9915 9.9915 10.2903 10.2903 11.3583 11.3583 11.4234 11.4234 12.5468 12.5468 12.7589 12.7589 12.7766 12.7766 13.0732 13.0732 13.5764 13.5764 k = 0.5000 0.2745 0.3979 ( 2732 PWs) bands (ev): 1.9960 1.9960 2.6367 2.6367 7.1233 7.1233 7.7540 7.7540 8.2234 8.2234 8.5578 8.5578 8.7018 8.7018 9.2300 9.2300 9.5298 9.5298 10.0357 10.0357 10.3006 10.3006 11.3777 11.3777 11.4504 11.4504 12.5954 12.5954 12.7577 12.7577 12.8376 12.8376 13.0258 13.0258 13.5241 13.5241 k = 0.5000 0.2745 0.3806 ( 2732 PWs) bands (ev): 1.9622 1.9622 2.5864 2.5864 7.1155 7.1155 7.8148 7.8148 8.2312 8.2312 8.5410 8.5410 8.7541 8.7541 9.2280 9.2280 9.5117 9.5117 10.0807 10.0807 10.3073 10.3073 11.3984 11.3984 11.4785 11.4785 12.6311 12.6311 12.7530 12.7530 12.8974 12.8974 12.9948 12.9948 13.4718 13.4718 k = 0.5000 0.2745 0.3633 ( 2724 PWs) bands (ev): 1.9285 1.9285 2.5381 2.5381 7.1080 7.1080 7.8761 7.8761 8.2382 8.2382 8.5247 8.5247 8.8096 8.8096 9.2255 9.2255 9.4939 9.4939 10.1264 10.1264 10.3101 10.3101 11.4210 11.4210 11.5071 11.5071 12.6473 12.6473 12.7469 12.7469 12.9363 12.9363 13.0035 13.0035 13.4197 13.4197 k = 0.5000 0.2745 0.3460 ( 2732 PWs) bands (ev): 1.8950 1.8950 2.4918 2.4918 7.1007 7.1007 7.9378 7.9378 8.2447 8.2447 8.5087 8.5087 8.8679 8.8679 9.2224 9.2224 9.4763 9.4763 10.1728 10.1728 10.3088 10.3088 11.4456 11.4456 11.5356 11.5356 12.6395 12.6395 12.7405 12.7405 12.9527 12.9527 13.0559 13.0559 13.3680 13.3680 k = 0.5000 0.2745 0.3287 ( 2730 PWs) bands (ev): 1.8618 1.8618 2.4476 2.4476 7.0936 7.0936 7.9997 7.9997 8.2509 8.2509 8.4933 8.4933 8.9287 8.9287 9.2189 9.2189 9.4589 9.4589 10.2198 10.2198 10.3035 10.3035 11.4723 11.4723 11.5640 11.5640 12.6107 12.6107 12.7356 12.7356 12.9740 12.9740 13.1189 13.1189 13.3171 13.3171 k = 0.5000 0.2745 0.3114 ( 2730 PWs) bands (ev): 1.8292 1.8292 2.4055 2.4055 7.0865 7.0865 8.0619 8.0619 8.2567 8.2567 8.4784 8.4784 8.9914 8.9914 9.2148 9.2148 9.4419 9.4419 10.2666 10.2666 10.2949 10.2949 11.5008 11.5008 11.5921 11.5921 12.5694 12.5694 12.7321 12.7321 13.0000 13.0000 13.1835 13.1835 13.2674 13.2674 k = 0.5000 0.2745 0.2941 ( 2726 PWs) bands (ev): 1.7974 1.7974 2.3656 2.3656 7.0797 7.0797 8.1242 8.1242 8.2624 8.2624 8.4641 8.4641 9.0555 9.0555 9.2104 9.2104 9.4251 9.4251 10.2786 10.2786 10.3177 10.3177 11.5310 11.5310 11.6197 11.6197 12.5220 12.5220 12.7292 12.7292 13.0260 13.0260 13.2153 13.2153 13.2516 13.2516 k = 0.5000 0.2745 0.2768 ( 2726 PWs) bands (ev): 1.7665 1.7665 2.3277 2.3277 7.0730 7.0730 8.1864 8.1864 8.2681 8.2681 8.4505 8.4505 9.1201 9.1201 9.2060 9.2060 9.4087 9.4087 10.2618 10.2618 10.3659 10.3659 11.5624 11.5624 11.6467 11.6467 12.4721 12.4721 12.7265 12.7265 13.0488 13.0488 13.1691 13.1691 13.3145 13.3145 k = 0.5000 0.2745 0.2595 ( 2722 PWs) bands (ev): 1.7367 1.7367 2.2921 2.2921 7.0665 7.0665 8.2482 8.2482 8.2742 8.2742 8.4376 8.4376 9.1805 9.1805 9.2060 9.2060 9.3928 9.3928 10.2409 10.2409 10.4150 10.4150 11.5947 11.5947 11.6731 11.6731 12.4217 12.4217 12.7240 12.7240 13.0664 13.0664 13.1235 13.1235 13.3778 13.3778 k = 0.5000 0.2745 0.2422 ( 2720 PWs) bands (ev): 1.7081 1.7081 2.2586 2.2586 7.0601 7.0601 8.2786 8.2786 8.3111 8.3111 8.4255 8.4255 9.1914 9.1914 9.2550 9.2550 9.3772 9.3772 10.2165 10.2165 10.4644 10.4644 11.6273 11.6273 11.6989 11.6989 12.3718 12.3718 12.7217 12.7217 13.0708 13.0708 13.0867 13.0867 13.4398 13.4398 k = 0.5000 0.2745 0.2249 ( 2716 PWs) bands (ev): 1.6809 1.6809 2.2274 2.2274 7.0541 7.0541 8.2845 8.2845 8.3714 8.3714 8.4148 8.4148 9.1867 9.1867 9.3186 9.3186 9.3623 9.3623 10.1890 10.1890 10.5137 10.5137 11.6596 11.6596 11.7243 11.7243 12.3232 12.3232 12.7196 12.7196 13.0333 13.0333 13.0878 13.0878 13.4999 13.4999 k = 0.5000 0.2745 0.2076 ( 2710 PWs) bands (ev): 1.6552 1.6552 2.1984 2.1984 7.0482 7.0482 8.2902 8.2902 8.4007 8.4007 8.4356 8.4356 9.1813 9.1813 9.3475 9.3475 9.3820 9.3820 10.1588 10.1588 10.5628 10.5628 11.6908 11.6908 11.7493 11.7493 12.2764 12.2764 12.7176 12.7176 12.9927 12.9927 13.0884 13.0884 13.5578 13.5578 k = 0.5000 0.2745 0.1903 ( 2710 PWs) bands (ev): 1.6311 1.6311 2.1717 2.1717 7.0427 7.0427 8.2957 8.2957 8.3918 8.3918 8.4944 8.4944 9.1756 9.1756 9.3338 9.3338 9.4431 9.4431 10.1263 10.1263 10.6111 10.6111 11.7202 11.7202 11.7744 11.7744 12.2319 12.2319 12.7158 12.7158 12.9540 12.9540 13.0842 13.0842 13.6132 13.6132 k = 0.5000 0.2745 0.1730 ( 2722 PWs) bands (ev): 1.6088 1.6088 2.1472 2.1472 7.0375 7.0375 8.3011 8.3011 8.3829 8.3829 8.5529 8.5529 9.1700 9.1700 9.3208 9.3208 9.5017 9.5017 10.0920 10.0920 10.6584 10.6584 11.7467 11.7467 11.7997 11.7997 12.1901 12.1901 12.7141 12.7141 12.9172 12.9172 13.0757 13.0757 13.6655 13.6655 k = 0.5000 0.2745 0.1557 ( 2720 PWs) bands (ev): 1.5883 1.5883 2.1250 2.1250 7.0327 7.0327 8.3063 8.3063 8.3746 8.3746 8.6101 8.6101 9.1646 9.1646 9.3085 9.3085 9.5571 9.5571 10.0565 10.0565 10.7042 10.7042 11.7701 11.7701 11.8254 11.8254 12.1514 12.1514 12.7125 12.7125 12.8831 12.8831 13.0638 13.0638 13.7143 13.7143 k = 0.5000 0.2745 0.1384 ( 2722 PWs) bands (ev): 1.5697 1.5697 2.1051 2.1051 7.0283 7.0283 8.3112 8.3112 8.3672 8.3672 8.6652 8.6652 9.1595 9.1595 9.2972 9.2972 9.6087 9.6087 10.0203 10.0203 10.7478 10.7478 11.7901 11.7901 11.8509 11.8509 12.1163 12.1163 12.7111 12.7111 12.8516 12.8516 13.0492 13.0492 13.7593 13.7593 k = 0.5000 0.2745 0.1211 ( 2720 PWs) bands (ev): 1.5531 1.5531 2.0875 2.0875 7.0244 7.0244 8.3158 8.3158 8.3607 8.3607 8.7177 8.7177 9.1547 9.1547 9.2869 9.2869 9.6558 9.6558 9.9842 9.9842 10.7886 10.7886 11.8070 11.8070 11.8751 11.8751 12.0853 12.0853 12.7097 12.7097 12.8230 12.8230 13.0331 13.0331 13.8000 13.8000 k = 0.5000 0.2745 0.1038 ( 2724 PWs) bands (ev): 1.5386 1.5386 2.0723 2.0723 7.0208 7.0208 8.3198 8.3198 8.3551 8.3551 8.7668 8.7668 9.1504 9.1504 9.2778 9.2778 9.6979 9.6979 9.9492 9.9492 10.8260 10.8260 11.8212 11.8212 11.8972 11.8972 12.0588 12.0588 12.7083 12.7083 12.7976 12.7976 13.0163 13.0163 13.8360 13.8360 k = 0.5000 0.2745 0.0865 ( 2728 PWs) bands (ev): 1.5262 1.5262 2.0593 2.0593 7.0178 7.0178 8.3231 8.3231 8.3506 8.3506 8.8115 8.8115 9.1466 9.1466 9.2699 9.2699 9.7344 9.7344 9.9162 9.9162 10.8592 10.8592 11.8329 11.8329 11.9158 11.9158 12.0375 12.0375 12.7067 12.7067 12.7757 12.7757 12.9999 12.9999 13.8667 13.8667 k = 0.5000 0.2745 0.0692 ( 2720 PWs) bands (ev): 1.5160 1.5160 2.0487 2.0487 7.0154 7.0154 8.3256 8.3256 8.3473 8.3473 8.8509 8.8509 9.1434 9.1434 9.2633 9.2633 9.7647 9.7647 9.8865 9.8865 10.8875 10.8875 11.8423 11.8423 11.9299 11.9299 12.0223 12.0223 12.7050 12.7050 12.7578 12.7578 12.9849 12.9849 13.8916 13.8916 k = 0.5000 0.2745 0.0519 ( 2716 PWs) bands (ev): 1.5081 1.5081 2.0405 2.0405 7.0135 7.0135 8.3272 8.3272 8.3452 8.3452 8.8835 8.8835 9.1409 9.1409 9.2581 9.2581 9.7883 9.7883 9.8619 9.8619 10.9102 10.9102 11.8494 11.8494 11.9383 11.9383 12.0137 12.0137 12.7028 12.7028 12.7443 12.7443 12.9722 12.9722 13.9099 13.9099 k = 0.5000 0.2745 0.0346 ( 2716 PWs) bands (ev): 1.5024 1.5024 2.0346 2.0346 7.0121 7.0121 8.3280 8.3280 8.3441 8.3441 8.9082 8.9082 9.1390 9.1390 9.2543 9.2543 9.8039 9.8039 9.8443 9.8443 10.9269 10.9269 11.8542 11.8542 11.9417 11.9417 12.0107 12.0107 12.7004 12.7004 12.7352 12.7352 12.9624 12.9624 13.9212 13.9212 k = 0.5000 0.2745 0.0173 ( 2728 PWs) bands (ev): 1.4989 1.4989 2.0311 2.0311 7.0112 7.0112 8.3281 8.3281 8.3437 8.3437 8.9235 8.9235 9.1379 9.1379 9.2520 9.2520 9.8103 9.8103 9.8362 9.8362 10.9371 10.9371 11.8570 11.8570 11.9422 11.9422 12.0105 12.0105 12.6983 12.6983 12.7301 12.7301 12.9563 12.9563 13.9266 13.9266 k = 0.5000 0.2745-0.0000 ( 2740 PWs) bands (ev): 1.4978 1.4978 2.0299 2.0299 7.0109 7.0109 8.3281 8.3281 8.3435 8.3435 8.9288 8.9288 9.1375 9.1375 9.2512 9.2512 9.8108 9.8108 9.8351 9.8351 10.9406 10.9406 11.8579 11.8579 11.9421 11.9421 12.0107 12.0107 12.6975 12.6975 12.7286 12.7286 12.9542 12.9542 13.9280 13.9280 k = 0.0000 0.0000 1.0390 ( 2756 PWs) bands (ev): 2.3939 2.3939 5.1349 5.1349 6.3999 6.3999 6.4199 6.4199 8.3001 8.3001 8.5329 8.5329 8.9490 8.9490 9.0339 9.0339 9.6720 9.6720 9.6770 9.6770 9.9042 9.9042 10.7294 10.7294 10.9259 10.9259 11.3485 11.3485 11.4046 11.4046 12.9281 12.9281 13.0124 13.0124 14.6577 14.6577 k = 0.0147 0.0081 1.0390 ( 2752 PWs) bands (ev): 2.3939 2.3939 5.1348 5.1348 6.3999 6.3999 6.4199 6.4199 8.3015 8.3015 8.5337 8.5337 8.9476 8.9476 9.0323 9.0323 9.6724 9.6724 9.6778 9.6778 9.9039 9.9039 10.7298 10.7298 10.9255 10.9255 11.3486 11.3486 11.4046 11.4046 12.9283 12.9283 13.0123 13.0123 14.6551 14.6551 k = 0.0294 0.0161 1.0390 ( 2748 PWs) bands (ev): 2.3940 2.3940 5.1344 5.1344 6.3998 6.3998 6.4200 6.4200 8.3056 8.3056 8.5363 8.5363 8.9435 8.9435 9.0278 9.0278 9.6733 9.6733 9.6802 9.6802 9.9030 9.9030 10.7310 10.7310 10.9242 10.9242 11.3488 11.3488 11.4043 11.4043 12.9290 12.9290 13.0118 13.0118 14.6473 14.6473 k = 0.0441 0.0242 1.0390 ( 2752 PWs) bands (ev): 2.3941 2.3941 5.1336 5.1336 6.3996 6.3996 6.4201 6.4201 8.3123 8.3123 8.5405 8.5405 8.9367 8.9367 9.0204 9.0204 9.6745 9.6745 9.6844 9.6844 9.9016 9.9016 10.7330 10.7330 10.9221 10.9221 11.3492 11.3492 11.4039 11.4039 12.9301 12.9301 13.0111 13.0111 14.6348 14.6349 k = 0.0588 0.0323 1.0390 ( 2750 PWs) bands (ev): 2.3942 2.3942 5.1327 5.1327 6.3993 6.3993 6.4203 6.4203 8.3217 8.3217 8.5463 8.5463 8.9273 8.9273 9.0102 9.0102 9.6758 9.6758 9.6903 9.6903 9.8996 9.8996 10.7358 10.7358 10.9191 10.9191 11.3497 11.3497 11.4034 11.4034 12.9316 12.9316 13.0101 13.0101 14.6182 14.6182 k = 0.0735 0.0404 1.0390 ( 2746 PWs) bands (ev): 2.3943 2.3943 5.1315 5.1315 6.3990 6.3990 6.4205 6.4205 8.3335 8.3335 8.5538 8.5538 8.9155 8.9155 8.9976 8.9976 9.6773 9.6773 9.6976 9.6976 9.8971 9.8971 10.7392 10.7392 10.9153 10.9153 11.3504 11.3504 11.4027 11.4027 12.9335 12.9335 13.0089 13.0089 14.5983 14.5984 k = 0.0882 0.0484 1.0390 ( 2754 PWs) bands (ev): 2.3944 2.3944 5.1301 5.1301 6.3986 6.3986 6.4207 6.4207 8.3478 8.3478 8.5629 8.5629 8.9012 8.9012 8.9828 8.9828 9.6788 9.6788 9.7061 9.7061 9.8940 9.8940 10.7435 10.7435 10.9107 10.9107 11.3511 11.3511 11.4019 11.4019 12.9357 12.9357 13.0074 13.0074 14.5760 14.5760 k = 0.1029 0.0565 1.0390 ( 2764 PWs) bands (ev): 2.3946 2.3946 5.1286 5.1286 6.3982 6.3982 6.4209 6.4209 8.3642 8.3642 8.5734 8.5734 8.8848 8.8848 8.9661 8.9661 9.6805 9.6805 9.7155 9.7155 9.8903 9.8903 10.7484 10.7484 10.9053 10.9053 11.3519 11.3519 11.4010 11.4010 12.9383 12.9383 13.0056 13.0056 14.5522 14.5522 k = 0.1176 0.0646 1.0390 ( 2768 PWs) bands (ev): 2.3948 2.3948 5.1271 5.1271 6.3978 6.3978 6.4211 6.4211 8.3827 8.3827 8.5855 8.5855 8.8663 8.8663 8.9478 8.9478 9.6823 9.6823 9.7255 9.7255 9.8861 9.8861 10.7540 10.7540 10.8993 10.8993 11.3529 11.3529 11.4000 11.4000 12.9411 12.9411 13.0035 13.0035 14.5278 14.5278 k = 0.1324 0.0727 1.0390 ( 2764 PWs) bands (ev): 2.3950 2.3950 5.1255 5.1255 6.3974 6.3974 6.4213 6.4213 8.4031 8.4031 8.5990 8.5990 8.8461 8.8461 8.9282 8.9282 9.6840 9.6840 9.7361 9.7361 9.8813 9.8813 10.7602 10.7602 10.8927 10.8927 11.3539 11.3539 11.3989 11.3989 12.9443 12.9443 13.0013 13.0013 14.5037 14.5037 k = 0.1471 0.0807 1.0390 ( 2764 PWs) bands (ev): 2.3951 2.3951 5.1239 5.1239 6.3970 6.3970 6.4215 6.4215 8.4250 8.4250 8.6138 8.6138 8.8243 8.8243 8.9075 8.9075 9.6857 9.6857 9.7470 9.7470 9.8759 9.8759 10.7670 10.7670 10.8856 10.8856 11.3549 11.3549 11.3979 11.3979 12.9476 12.9476 12.9987 12.9987 14.4807 14.4807 k = 0.1618 0.0888 1.0390 ( 2772 PWs) bands (ev): 2.3953 2.3953 5.1224 5.1224 6.3967 6.3967 6.4216 6.4216 8.4482 8.4482 8.6298 8.6298 8.8012 8.8012 8.8860 8.8860 9.6873 9.6873 9.7581 9.7581 9.8699 9.8699 10.7743 10.7743 10.8779 10.8779 11.3560 11.3560 11.3968 11.3968 12.9512 12.9512 12.9959 12.9959 14.4594 14.4594 k = 0.1765 0.0969 1.0390 ( 2768 PWs) bands (ev): 2.3954 2.3954 5.1211 5.1211 6.3964 6.3964 6.4218 6.4218 8.4723 8.4723 8.6469 8.6469 8.7772 8.7772 8.8640 8.8640 9.6887 9.6887 9.7691 9.7691 9.8635 9.8635 10.7820 10.7820 10.8699 10.8699 11.3571 11.3571 11.3958 11.3958 12.9548 12.9548 12.9929 12.9929 14.4405 14.4405 k = 0.1912 0.1050 1.0390 ( 2758 PWs) bands (ev): 2.3956 2.3956 5.1199 5.1199 6.3962 6.3962 6.4219 6.4219 8.4968 8.4968 8.6649 8.6649 8.7528 8.7528 8.8418 8.8418 9.6899 9.6899 9.7800 9.7800 9.8564 9.8564 10.7902 10.7902 10.8615 10.8615 11.3580 11.3580 11.3950 11.3950 12.9586 12.9586 12.9898 12.9898 14.4243 14.4243 k = 0.2059 0.1130 1.0390 ( 2754 PWs) bands (ev): 2.3957 2.3957 5.1190 5.1190 6.3960 6.3960 6.4220 6.4220 8.5209 8.5209 8.6836 8.6836 8.7289 8.7289 8.8198 8.8198 9.6909 9.6909 9.7907 9.7907 9.8489 9.8489 10.7986 10.7986 10.8528 10.8528 11.3588 11.3588 11.3943 11.3943 12.9623 12.9623 12.9867 12.9867 14.4114 14.4114 k = 0.2206 0.1211 1.0390 ( 2748 PWs) bands (ev): 2.3958 2.3958 5.1183 5.1183 6.3959 6.3959 6.4220 6.4220 8.5431 8.5431 8.7015 8.7015 8.7078 8.7078 8.7984 8.7984 9.6917 9.6917 9.8010 9.8010 9.8408 9.8408 10.8074 10.8074 10.8439 10.8439 11.3593 11.3593 11.3938 11.3938 12.9659 12.9659 12.9835 12.9835 14.4020 14.4020 k = 0.2353 0.1292 1.0390 ( 2744 PWs) bands (ev): 2.3958 2.3958 5.1179 5.1179 6.3958 6.3958 6.4220 6.4220 8.5604 8.5604 8.6893 8.6893 8.7203 8.7203 8.7795 8.7795 9.6921 9.6921 9.8107 9.8107 9.8326 9.8326 10.8162 10.8162 10.8349 10.8349 11.3597 11.3597 11.3934 11.3934 12.9689 12.9689 12.9807 12.9807 14.3962 14.3962 k = 0.2500 0.1372 1.0390 ( 2748 PWs) bands (ev): 2.3958 2.3958 5.1178 5.1178 6.3958 6.3958 6.4219 6.4219 8.5672 8.5672 8.6825 8.6825 8.7289 8.7289 8.7704 8.7704 9.6922 9.6922 9.8175 9.8175 9.8263 9.8263 10.8241 10.8241 10.8270 10.8270 11.3597 11.3597 11.3933 11.3933 12.9702 12.9702 12.9795 12.9795 14.3943 14.3943 Writing output data file ZrxFeSix2.save init_run : 0.20s CPU 0.35s WALL ( 1 calls) electrons : 174.72s CPU 177.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 174.71s CPU 177.35s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 381 calls) cegterg : 156.98s CPU 158.95s WALL ( 765 calls) Called by sum_band: Called by *egterg: h_psi : 108.14s CPU 109.75s WALL ( 12167 calls) s_psi : 5.41s CPU 5.55s WALL ( 12167 calls) g_psi : 0.20s CPU 0.18s WALL ( 11021 calls) cdiaghg : 47.37s CPU 47.97s WALL ( 11402 calls) cegterg:over : 3.70s CPU 3.71s WALL ( 11021 calls) cegterg:upda : 2.68s CPU 2.72s WALL ( 11021 calls) cegterg:last : 1.71s CPU 1.64s WALL ( 1917 calls) cdiaghg:chol : 2.61s CPU 2.55s WALL ( 11402 calls) cdiaghg:inve : 1.20s CPU 1.22s WALL ( 11402 calls) cdiaghg:para : 2.61s CPU 2.80s WALL ( 22804 calls) Called by h_psi: h_psi:vloc : 96.52s CPU 97.89s WALL ( 12167 calls) h_psi:vnl : 11.47s CPU 11.71s WALL ( 12167 calls) add_vuspsi : 6.24s CPU 6.44s WALL ( 12167 calls) General routines calbec : 5.20s CPU 5.24s WALL ( 12167 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 91.28s CPU 92.24s WALL ( 875944 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.25s WALL ( 762 calls) Parallel routines fft_scatter : 31.12s CPU 31.74s WALL ( 875967 calls) PWSCF : 3m 6.45s CPU 3m25.94s WALL This run was terminated on: 18:20:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=