Program PWSCF v.5.1.1 starts on 20Jul2015 at 1: 4:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrH2.save/ file Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 12 3 286 159 26 Max 18 13 4 290 174 30 Sum 841 583 181 13813 7911 1359 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 6.3083 a.u. unit-cell volume = 186.0006 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 268.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.308289 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.444058 celldm(5)= -0.444058 celldm(6)= -0.111885 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.111885 0.993721 0.000000 ) a(3) = ( -0.444058 -0.496861 0.745615 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.112592 0.670587 ) b(2) = ( 0.000000 1.006318 0.670587 ) b(3) = ( 0.000000 0.000000 1.341174 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8b6e13b1b49db219b5566974d4b37ab4 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 12.00 91.22400 Zr( 1.00) H 1.00 1.00790 H( 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 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 497 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020121 k( 2) = ( 0.0000000 0.0000000 0.0104779), wk = 0.0020121 k( 3) = ( 0.0000000 0.0000000 0.0209558), wk = 0.0020121 k( 4) = ( 0.0000000 0.0000000 0.0314338), wk = 0.0020121 k( 5) = ( 0.0000000 0.0000000 0.0419117), wk = 0.0020121 k( 6) = ( 0.0000000 0.0000000 0.0523896), wk = 0.0020121 k( 7) = ( 0.0000000 0.0000000 0.0628675), wk = 0.0020121 k( 8) = ( 0.0000000 0.0000000 0.0733454), wk = 0.0020121 k( 9) = ( 0.0000000 0.0000000 0.0838234), wk = 0.0020121 k( 10) = ( 0.0000000 0.0000000 0.0943013), wk = 0.0020121 k( 11) = ( 0.0000000 0.0000000 0.1047792), wk = 0.0020121 k( 12) = ( 0.0000000 0.0000000 0.1152571), wk = 0.0020121 k( 13) = ( 0.0000000 0.0000000 0.1257351), wk = 0.0020121 k( 14) = ( 0.0000000 0.0000000 0.1362130), wk = 0.0020121 k( 15) = ( 0.0000000 0.0000000 0.1466909), wk = 0.0020121 k( 16) = ( 0.0000000 0.0000000 0.1571688), wk = 0.0020121 k( 17) = ( 0.0000000 0.0000000 0.1676467), wk = 0.0020121 k( 18) = ( 0.0000000 0.0000000 0.1781247), wk = 0.0020121 k( 19) = ( 0.0000000 0.0000000 0.1886026), wk = 0.0020121 k( 20) = ( 0.0000000 0.0000000 0.1990805), wk = 0.0020121 k( 21) = ( 0.0000000 0.0000000 0.2095584), wk = 0.0020121 k( 22) = ( 0.0000000 0.0000000 0.2200363), wk = 0.0020121 k( 23) = ( 0.0000000 0.0000000 0.2305143), wk = 0.0020121 k( 24) = ( 0.0000000 0.0000000 0.2409922), wk = 0.0020121 k( 25) = ( 0.0000000 0.0000000 0.2514701), wk = 0.0020121 k( 26) = ( 0.0000000 0.0000000 0.2619480), wk = 0.0020121 k( 27) = ( 0.0000000 0.0000000 0.2724260), wk = 0.0020121 k( 28) = ( 0.0000000 0.0000000 0.2829039), wk = 0.0020121 k( 29) = ( 0.0000000 0.0000000 0.2933818), wk = 0.0020121 k( 30) = ( 0.0000000 0.0000000 0.3038597), wk = 0.0020121 k( 31) = ( 0.0000000 0.0000000 0.3143376), wk = 0.0020121 k( 32) = ( 0.0000000 0.0000000 0.3248156), wk = 0.0020121 k( 33) = ( 0.0000000 0.0000000 0.3352935), wk = 0.0020121 k( 34) = ( 0.0000000 0.0000000 0.3457714), wk = 0.0020121 k( 35) = ( 0.0000000 0.0000000 0.3562493), wk = 0.0020121 k( 36) = ( 0.0000000 0.0000000 0.3667272), wk = 0.0020121 k( 37) = ( 0.0000000 0.0000000 0.3772052), wk = 0.0020121 k( 38) = ( 0.0000000 0.0000000 0.3876831), wk = 0.0020121 k( 39) = ( 0.0000000 0.0000000 0.3981610), wk = 0.0020121 k( 40) = ( 0.0000000 0.0000000 0.4086389), wk = 0.0020121 k( 41) = ( 0.0000000 0.0000000 0.4191168), wk = 0.0020121 k( 42) = ( 0.0000000 0.0000000 0.4295948), wk = 0.0020121 k( 43) = ( 0.0000000 0.0000000 0.4400727), wk = 0.0020121 k( 44) = ( 0.0000000 0.0000000 0.4505506), wk = 0.0020121 k( 45) = ( 0.0000000 0.0000000 0.4610285), wk = 0.0020121 k( 46) = ( 0.0000000 0.0000000 0.4715065), wk = 0.0020121 k( 47) = ( 0.0000000 0.0000000 0.4819844), wk = 0.0020121 k( 48) = ( 0.0000000 0.0000000 0.4924623), wk = 0.0020121 k( 49) = ( 0.0000000 0.0000000 0.5029402), wk = 0.0020121 k( 50) = ( 0.0000000 0.0000000 0.5134181), wk = 0.0020121 k( 51) = ( 0.0000000 0.0000000 0.5238961), wk = 0.0020121 k( 52) = ( 0.0000000 0.0000000 0.5343740), wk = 0.0020121 k( 53) = ( 0.0000000 0.0000000 0.5448519), wk = 0.0020121 k( 54) = ( 0.0000000 0.0000000 0.5553298), wk = 0.0020121 k( 55) = ( 0.0000000 0.0000000 0.5658077), wk = 0.0020121 k( 56) = ( 0.0000000 0.0000000 0.5762857), wk = 0.0020121 k( 57) = ( 0.0000000 0.0000000 0.5867636), wk = 0.0020121 k( 58) = ( 0.0000000 0.0000000 0.5972415), wk = 0.0020121 k( 59) = ( 0.0000000 0.0000000 0.6077194), wk = 0.0020121 k( 60) = ( 0.0000000 0.0000000 0.6181973), wk = 0.0020121 k( 61) = ( 0.0000000 0.0000000 0.6286753), wk = 0.0020121 k( 62) = ( 0.0000000 0.0000000 0.6391532), wk = 0.0020121 k( 63) = ( 0.0000000 0.0000000 0.6496311), wk = 0.0020121 k( 64) = ( 0.0000000 0.0000000 0.6601090), wk = 0.0020121 k( 65) = ( 0.0000000 0.0000000 0.6705870), wk = 0.0020121 k( 66) = ( 0.0000000 0.0000000 0.6705870), wk = 0.0020121 k( 67) = ( -0.0078248 0.0069932 0.6705870), wk = 0.0020121 k( 68) = ( -0.0156495 0.0139864 0.6705870), wk = 0.0020121 k( 69) = ( -0.0234742 0.0209796 0.6705870), wk = 0.0020121 k( 70) = ( -0.0312990 0.0279728 0.6705870), wk = 0.0020121 k( 71) = ( -0.0391238 0.0349659 0.6705870), wk = 0.0020121 k( 72) = ( -0.0469485 0.0419591 0.6705870), wk = 0.0020121 k( 73) = ( -0.0547733 0.0489523 0.6705870), wk = 0.0020121 k( 74) = ( -0.0625980 0.0559455 0.6705870), wk = 0.0020121 k( 75) = ( -0.0704228 0.0629387 0.6705870), wk = 0.0020121 k( 76) = ( -0.0782475 0.0699319 0.6705870), wk = 0.0020121 k( 77) = ( -0.0860723 0.0769251 0.6705870), wk = 0.0020121 k( 78) = ( -0.0938970 0.0839183 0.6705870), wk = 0.0020121 k( 79) = ( -0.1017218 0.0909115 0.6705870), wk = 0.0020121 k( 80) = ( -0.1095465 0.0979046 0.6705870), wk = 0.0020121 k( 81) = ( -0.1173713 0.1048978 0.6705870), wk = 0.0020121 k( 82) = ( -0.1251960 0.1118910 0.6705870), wk = 0.0020121 k( 83) = ( -0.1330208 0.1188842 0.6705870), wk = 0.0020121 k( 84) = ( -0.1408455 0.1258774 0.6705870), wk = 0.0020121 k( 85) = ( -0.1486703 0.1328706 0.6705870), wk = 0.0020121 k( 86) = ( -0.1564950 0.1398638 0.6705870), wk = 0.0020121 k( 87) = ( -0.1643198 0.1468570 0.6705870), wk = 0.0020121 k( 88) = ( -0.1721445 0.1538502 0.6705870), wk = 0.0020121 k( 89) = ( -0.1799693 0.1608433 0.6705870), wk = 0.0020121 k( 90) = ( -0.1877940 0.1678365 0.6705870), wk = 0.0020121 k( 91) = ( -0.1956188 0.1748297 0.6705870), wk = 0.0020121 k( 92) = ( -0.2034435 0.1818229 0.6705870), wk = 0.0020121 k( 93) = ( -0.2112683 0.1888161 0.6705870), wk = 0.0020121 k( 94) = ( -0.2190930 0.1958093 0.6705870), wk = 0.0020121 k( 95) = ( -0.2269178 0.2028025 0.6705870), wk = 0.0020121 k( 96) = ( -0.2347425 0.2097957 0.6705870), wk = 0.0020121 k( 97) = ( -0.2425673 0.2167889 0.6705870), wk = 0.0020121 k( 98) = ( -0.2503920 0.2237820 0.6705870), wk = 0.0020121 k( 99) = ( -0.2582168 0.2307752 0.6705870), wk = 0.0020121 k( 100) = ( -0.2660415 0.2377684 0.6705870), wk = 0.0020121 k( 101) = ( -0.2738663 0.2447616 0.6705870), wk = 0.0020121 k( 102) = ( -0.2816910 0.2517548 0.6705870), wk = 0.0020121 k( 103) = ( -0.2895158 0.2587480 0.6705870), wk = 0.0020121 k( 104) = ( -0.2973405 0.2657412 0.6705870), wk = 0.0020121 k( 105) = ( -0.3051653 0.2727344 0.6705870), wk = 0.0020121 k( 106) = ( -0.3129900 0.2797276 0.6705870), wk = 0.0020121 k( 107) = ( -0.3129900 0.2797276 0.6705870), wk = 0.0020121 k( 108) = ( -0.3184903 0.2846433 0.6632101), wk = 0.0020121 k( 109) = ( -0.3239906 0.2895591 0.6558333), wk = 0.0020121 k( 110) = ( -0.3294909 0.2944748 0.6484564), wk = 0.0020121 k( 111) = ( -0.3349912 0.2993906 0.6410796), wk = 0.0020121 k( 112) = ( -0.3404915 0.3043064 0.6337027), wk = 0.0020121 k( 113) = ( -0.3459918 0.3092221 0.6263259), wk = 0.0020121 k( 114) = ( -0.3514921 0.3141379 0.6189490), wk = 0.0020121 k( 115) = ( -0.3569924 0.3190536 0.6115722), wk = 0.0020121 k( 116) = ( -0.3624927 0.3239694 0.6041953), wk = 0.0020121 k( 117) = ( -0.3679930 0.3288852 0.5968185), wk = 0.0020121 k( 118) = ( -0.3734933 0.3338009 0.5894416), wk = 0.0020121 k( 119) = ( -0.3789936 0.3387167 0.5820648), wk = 0.0020121 k( 120) = ( -0.3844939 0.3436324 0.5746879), wk = 0.0020121 k( 121) = ( -0.3899941 0.3485482 0.5673111), wk = 0.0020121 k( 122) = ( -0.3954944 0.3534640 0.5599342), wk = 0.0020121 k( 123) = ( -0.4009947 0.3583797 0.5525574), wk = 0.0020121 k( 124) = ( -0.4064950 0.3632955 0.5451805), wk = 0.0020121 k( 125) = ( -0.4064950 0.3632955 0.5451805), wk = 0.0020121 k( 126) = ( -0.4009266 0.3583188 0.5377123), wk = 0.0020121 k( 127) = ( -0.3953582 0.3533422 0.5302441), wk = 0.0020121 k( 128) = ( -0.3897897 0.3483655 0.5227758), wk = 0.0020121 k( 129) = ( -0.3842213 0.3433889 0.5153076), wk = 0.0020121 k( 130) = ( -0.3786529 0.3384122 0.5078394), wk = 0.0020121 k( 131) = ( -0.3730845 0.3334356 0.5003712), wk = 0.0020121 k( 132) = ( -0.3675160 0.3284589 0.4929029), wk = 0.0020121 k( 133) = ( -0.3619476 0.3234823 0.4854347), wk = 0.0020121 k( 134) = ( -0.3563792 0.3185056 0.4779665), wk = 0.0020121 k( 135) = ( -0.3508108 0.3135290 0.4704983), wk = 0.0020121 k( 136) = ( -0.3452423 0.3085523 0.4630300), wk = 0.0020121 k( 137) = ( -0.3396739 0.3035757 0.4555618), wk = 0.0020121 k( 138) = ( -0.3341055 0.2985990 0.4480936), wk = 0.0020121 k( 139) = ( -0.3285371 0.2936224 0.4406253), wk = 0.0020121 k( 140) = ( -0.3229687 0.2886457 0.4331571), wk = 0.0020121 k( 141) = ( -0.3174002 0.2836691 0.4256889), wk = 0.0020121 k( 142) = ( -0.3118318 0.2786924 0.4182207), wk = 0.0020121 k( 143) = ( -0.3062634 0.2737158 0.4107524), wk = 0.0020121 k( 144) = ( -0.3006950 0.2687391 0.4032842), wk = 0.0020121 k( 145) = ( -0.2951265 0.2637625 0.3958160), wk = 0.0020121 k( 146) = ( -0.2895581 0.2587858 0.3883478), wk = 0.0020121 k( 147) = ( -0.2839897 0.2538092 0.3808795), wk = 0.0020121 k( 148) = ( -0.2784213 0.2488325 0.3734113), wk = 0.0020121 k( 149) = ( -0.2728528 0.2438559 0.3659431), wk = 0.0020121 k( 150) = ( -0.2672844 0.2388792 0.3584749), wk = 0.0020121 k( 151) = ( -0.2617160 0.2339026 0.3510066), wk = 0.0020121 k( 152) = ( -0.2561476 0.2289259 0.3435384), wk = 0.0020121 k( 153) = ( -0.2505791 0.2239493 0.3360702), wk = 0.0020121 k( 154) = ( -0.2450107 0.2189726 0.3286020), wk = 0.0020121 k( 155) = ( -0.2394423 0.2139960 0.3211337), wk = 0.0020121 k( 156) = ( -0.2338738 0.2090193 0.3136655), wk = 0.0020121 k( 157) = ( -0.2283054 0.2040427 0.3061973), wk = 0.0020121 k( 158) = ( -0.2227370 0.1990660 0.2987291), wk = 0.0020121 k( 159) = ( -0.2171686 0.1940894 0.2912608), wk = 0.0020121 k( 160) = ( -0.2116001 0.1891127 0.2837926), wk = 0.0020121 k( 161) = ( -0.2060317 0.1841361 0.2763244), wk = 0.0020121 k( 162) = ( -0.2004633 0.1791594 0.2688561), wk = 0.0020121 k( 163) = ( -0.1948949 0.1741828 0.2613879), wk = 0.0020121 k( 164) = ( -0.1893265 0.1692061 0.2539197), wk = 0.0020121 k( 165) = ( -0.1837580 0.1642295 0.2464515), wk = 0.0020121 k( 166) = ( -0.1781896 0.1592528 0.2389832), wk = 0.0020121 k( 167) = ( -0.1726212 0.1542762 0.2315150), wk = 0.0020121 k( 168) = ( -0.1670527 0.1492995 0.2240468), wk = 0.0020121 k( 169) = ( -0.1614843 0.1443229 0.2165786), wk = 0.0020121 k( 170) = ( -0.1559159 0.1393462 0.2091103), wk = 0.0020121 k( 171) = ( -0.1503475 0.1343696 0.2016421), wk = 0.0020121 k( 172) = ( -0.1447790 0.1293929 0.1941739), wk = 0.0020121 k( 173) = ( -0.1392106 0.1244163 0.1867057), wk = 0.0020121 k( 174) = ( -0.1336422 0.1194396 0.1792374), wk = 0.0020121 k( 175) = ( -0.1280738 0.1144630 0.1717692), wk = 0.0020121 k( 176) = ( -0.1225053 0.1094863 0.1643010), wk = 0.0020121 k( 177) = ( -0.1169369 0.1045097 0.1568327), wk = 0.0020121 k( 178) = ( -0.1113685 0.0995330 0.1493645), wk = 0.0020121 k( 179) = ( -0.1058001 0.0945563 0.1418963), wk = 0.0020121 k( 180) = ( -0.1002317 0.0895797 0.1344281), wk = 0.0020121 k( 181) = ( -0.0946632 0.0846030 0.1269598), wk = 0.0020121 k( 182) = ( -0.0890948 0.0796264 0.1194916), wk = 0.0020121 k( 183) = ( -0.0835264 0.0746497 0.1120234), wk = 0.0020121 k( 184) = ( -0.0779579 0.0696731 0.1045552), wk = 0.0020121 k( 185) = ( -0.0723895 0.0646964 0.0970869), wk = 0.0020121 k( 186) = ( -0.0668211 0.0597198 0.0896187), wk = 0.0020121 k( 187) = ( -0.0612527 0.0547431 0.0821505), wk = 0.0020121 k( 188) = ( -0.0556842 0.0497665 0.0746823), wk = 0.0020121 k( 189) = ( -0.0501158 0.0447898 0.0672140), wk = 0.0020121 k( 190) = ( -0.0445474 0.0398132 0.0597458), wk = 0.0020121 k( 191) = ( -0.0389790 0.0348365 0.0522776), wk = 0.0020121 k( 192) = ( -0.0334105 0.0298599 0.0448094), wk = 0.0020121 k( 193) = ( -0.0278421 0.0248832 0.0373411), wk = 0.0020121 k( 194) = ( -0.0222737 0.0199066 0.0298729), wk = 0.0020121 k( 195) = ( -0.0167053 0.0149299 0.0224047), wk = 0.0020121 k( 196) = ( -0.0111369 0.0099533 0.0149365), wk = 0.0020121 k( 197) = ( -0.0055684 0.0049766 0.0074682), wk = 0.0020121 k( 198) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020121 k( 199) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020121 k( 200) = ( 0.0070422 0.0078796 -0.0000000), wk = 0.0020121 k( 201) = ( 0.0140845 0.0157593 -0.0000000), wk = 0.0020121 k( 202) = ( 0.0211268 0.0236389 -0.0000000), wk = 0.0020121 k( 203) = ( 0.0281690 0.0315186 -0.0000000), wk = 0.0020121 k( 204) = ( 0.0352113 0.0393983 -0.0000000), wk = 0.0020121 k( 205) = ( 0.0422535 0.0472779 -0.0000000), wk = 0.0020121 k( 206) = ( 0.0492958 0.0551575 0.0000000), wk = 0.0020121 k( 207) = ( 0.0563380 0.0630372 0.0000000), wk = 0.0020121 k( 208) = ( 0.0633803 0.0709168 -0.0000000), wk = 0.0020121 k( 209) = ( 0.0704225 0.0787965 -0.0000000), wk = 0.0020121 k( 210) = ( 0.0774648 0.0866761 -0.0000000), wk = 0.0020121 k( 211) = ( 0.0845070 0.0945558 -0.0000000), wk = 0.0020121 k( 212) = ( 0.0915493 0.1024355 -0.0000000), wk = 0.0020121 k( 213) = ( 0.0985916 0.1103151 -0.0000000), wk = 0.0020121 k( 214) = ( 0.1056338 0.1181947 -0.0000000), wk = 0.0020121 k( 215) = ( 0.1126761 0.1260744 0.0000000), wk = 0.0020121 k( 216) = ( 0.1197183 0.1339540 -0.0000000), wk = 0.0020121 k( 217) = ( 0.1267606 0.1418337 -0.0000000), wk = 0.0020121 k( 218) = ( 0.1338028 0.1497133 -0.0000000), wk = 0.0020121 k( 219) = ( 0.1408451 0.1575930 -0.0000000), wk = 0.0020121 k( 220) = ( 0.1478873 0.1654726 -0.0000000), wk = 0.0020121 k( 221) = ( 0.1549296 0.1733523 -0.0000000), wk = 0.0020121 k( 222) = ( 0.1619718 0.1812319 -0.0000000), wk = 0.0020121 k( 223) = ( 0.1690141 0.1891116 -0.0000000), wk = 0.0020121 k( 224) = ( 0.1760563 0.1969912 -0.0000000), wk = 0.0020121 k( 225) = ( 0.1830986 0.2048709 -0.0000000), wk = 0.0020121 k( 226) = ( 0.1901409 0.2127505 -0.0000000), wk = 0.0020121 k( 227) = ( 0.1971831 0.2206302 -0.0000000), wk = 0.0020121 k( 228) = ( 0.2042253 0.2285098 -0.0000000), wk = 0.0020121 k( 229) = ( 0.2112676 0.2363895 -0.0000000), wk = 0.0020121 k( 230) = ( 0.2183099 0.2442691 -0.0000000), wk = 0.0020121 k( 231) = ( 0.2253521 0.2521488 -0.0000000), wk = 0.0020121 k( 232) = ( 0.2323944 0.2600284 -0.0000000), wk = 0.0020121 k( 233) = ( 0.2394366 0.2679081 -0.0000000), wk = 0.0020121 k( 234) = ( 0.2464789 0.2757877 -0.0000000), wk = 0.0020121 k( 235) = ( 0.2535211 0.2836674 -0.0000000), wk = 0.0020121 k( 236) = ( 0.2605634 0.2915470 -0.0000000), wk = 0.0020121 k( 237) = ( 0.2676056 0.2994267 -0.0000000), wk = 0.0020121 k( 238) = ( 0.2746479 0.3073063 -0.0000000), wk = 0.0020121 k( 239) = ( 0.2816901 0.3151860 -0.0000000), wk = 0.0020121 k( 240) = ( 0.2887324 0.3230656 -0.0000000), wk = 0.0020121 k( 241) = ( 0.2957746 0.3309453 -0.0000000), wk = 0.0020121 k( 242) = ( 0.3028169 0.3388249 -0.0000000), wk = 0.0020121 k( 243) = ( 0.3098592 0.3467046 -0.0000000), wk = 0.0020121 k( 244) = ( 0.3169014 0.3545842 -0.0000000), wk = 0.0020121 k( 245) = ( 0.3239437 0.3624639 -0.0000000), wk = 0.0020121 k( 246) = ( 0.3309859 0.3703435 -0.0000000), wk = 0.0020121 k( 247) = ( 0.3380282 0.3782232 -0.0000000), wk = 0.0020121 k( 248) = ( 0.3450704 0.3861028 -0.0000000), wk = 0.0020121 k( 249) = ( 0.3521127 0.3939825 -0.0000000), wk = 0.0020121 k( 250) = ( 0.3591549 0.4018621 -0.0000000), wk = 0.0020121 k( 251) = ( 0.3661972 0.4097418 -0.0000000), wk = 0.0020121 k( 252) = ( 0.3732394 0.4176214 0.0000000), wk = 0.0020121 k( 253) = ( 0.3802817 0.4255011 -0.0000000), wk = 0.0020121 k( 254) = ( 0.3873239 0.4333807 0.0000000), wk = 0.0020121 k( 255) = ( 0.3943662 0.4412604 -0.0000000), wk = 0.0020121 k( 256) = ( 0.4014085 0.4491400 0.0000000), wk = 0.0020121 k( 257) = ( 0.4084507 0.4570197 -0.0000000), wk = 0.0020121 k( 258) = ( 0.4154930 0.4648993 -0.0000000), wk = 0.0020121 k( 259) = ( 0.4225352 0.4727790 -0.0000000), wk = 0.0020121 k( 260) = ( 0.4295775 0.4806586 -0.0000000), wk = 0.0020121 k( 261) = ( 0.4366197 0.4885383 -0.0000000), wk = 0.0020121 k( 262) = ( 0.4436620 0.4964179 -0.0000000), wk = 0.0020121 k( 263) = ( 0.4507042 0.5042976 -0.0000000), wk = 0.0020121 k( 264) = ( 0.4577465 0.5121772 -0.0000000), wk = 0.0020121 k( 265) = ( 0.4647887 0.5200569 -0.0000000), wk = 0.0020121 k( 266) = ( 0.4718310 0.5279365 -0.0000000), wk = 0.0020121 k( 267) = ( 0.4788732 0.5358162 -0.0000000), wk = 0.0020121 k( 268) = ( 0.4859155 0.5436958 -0.0000000), wk = 0.0020121 k( 269) = ( 0.4929577 0.5515755 -0.0000000), wk = 0.0020121 k( 270) = ( 0.5000000 0.5594551 -0.0000000), wk = 0.0020121 k( 271) = ( 0.5000000 0.5594551 -0.0000000), wk = 0.0020121 k( 272) = ( 0.4944997 0.5643709 0.0073768), wk = 0.0020121 k( 273) = ( 0.4889994 0.5692867 0.0147537), wk = 0.0020121 k( 274) = ( 0.4834991 0.5742024 0.0221305), wk = 0.0020121 k( 275) = ( 0.4779988 0.5791182 0.0295074), wk = 0.0020121 k( 276) = ( 0.4724985 0.5840339 0.0368842), wk = 0.0020121 k( 277) = ( 0.4669982 0.5889497 0.0442611), wk = 0.0020121 k( 278) = ( 0.4614979 0.5938654 0.0516379), wk = 0.0020121 k( 279) = ( 0.4559977 0.5987812 0.0590148), wk = 0.0020121 k( 280) = ( 0.4504974 0.6036970 0.0663916), wk = 0.0020121 k( 281) = ( 0.4449971 0.6086127 0.0737685), wk = 0.0020121 k( 282) = ( 0.4394968 0.6135285 0.0811453), wk = 0.0020121 k( 283) = ( 0.4339965 0.6184442 0.0885222), wk = 0.0020121 k( 284) = ( 0.4284962 0.6233600 0.0958990), wk = 0.0020121 k( 285) = ( 0.4229959 0.6282758 0.1032759), wk = 0.0020121 k( 286) = ( 0.4174956 0.6331915 0.1106527), wk = 0.0020121 k( 287) = ( 0.4119953 0.6381073 0.1180296), wk = 0.0020121 k( 288) = ( 0.4064950 0.6430230 0.1254064), wk = 0.0020121 k( 289) = ( 0.4064950 0.6430230 0.1254064), wk = 0.0020121 k( 290) = ( 0.3976582 0.6399825 0.1299692), wk = 0.0020121 k( 291) = ( 0.3888213 0.6369420 0.1345320), wk = 0.0020121 k( 292) = ( 0.3799845 0.6339015 0.1390947), wk = 0.0020121 k( 293) = ( 0.3711476 0.6308610 0.1436575), wk = 0.0020121 k( 294) = ( 0.3623108 0.6278204 0.1482202), wk = 0.0020121 k( 295) = ( 0.3534739 0.6247799 0.1527830), wk = 0.0020121 k( 296) = ( 0.3446371 0.6217394 0.1573458), wk = 0.0020121 k( 297) = ( 0.3358002 0.6186989 0.1619085), wk = 0.0020121 k( 298) = ( 0.3269634 0.6156584 0.1664713), wk = 0.0020121 k( 299) = ( 0.3181265 0.6126179 0.1710341), wk = 0.0020121 k( 300) = ( 0.3092897 0.6095773 0.1755968), wk = 0.0020121 k( 301) = ( 0.3004528 0.6065368 0.1801596), wk = 0.0020121 k( 302) = ( 0.2916160 0.6034963 0.1847223), wk = 0.0020121 k( 303) = ( 0.2827791 0.6004558 0.1892851), wk = 0.0020121 k( 304) = ( 0.2739423 0.5974153 0.1938479), wk = 0.0020121 k( 305) = ( 0.2651055 0.5943748 0.1984106), wk = 0.0020121 k( 306) = ( 0.2562686 0.5913342 0.2029734), wk = 0.0020121 k( 307) = ( 0.2474318 0.5882937 0.2075361), wk = 0.0020121 k( 308) = ( 0.2385949 0.5852532 0.2120989), wk = 0.0020121 k( 309) = ( 0.2297581 0.5822127 0.2166617), wk = 0.0020121 k( 310) = ( 0.2209212 0.5791722 0.2212244), wk = 0.0020121 k( 311) = ( 0.2120844 0.5761317 0.2257872), wk = 0.0020121 k( 312) = ( 0.2032475 0.5730911 0.2303500), wk = 0.0020121 k( 313) = ( 0.1944107 0.5700506 0.2349127), wk = 0.0020121 k( 314) = ( 0.1855738 0.5670101 0.2394755), wk = 0.0020121 k( 315) = ( 0.1767370 0.5639696 0.2440382), wk = 0.0020121 k( 316) = ( 0.1679001 0.5609291 0.2486010), wk = 0.0020121 k( 317) = ( 0.1590633 0.5578885 0.2531638), wk = 0.0020121 k( 318) = ( 0.1502264 0.5548480 0.2577265), wk = 0.0020121 k( 319) = ( 0.1413896 0.5518075 0.2622893), wk = 0.0020121 k( 320) = ( 0.1325527 0.5487670 0.2668521), wk = 0.0020121 k( 321) = ( 0.1237159 0.5457265 0.2714148), wk = 0.0020121 k( 322) = ( 0.1148790 0.5426860 0.2759776), wk = 0.0020121 k( 323) = ( 0.1060422 0.5396454 0.2805403), wk = 0.0020121 k( 324) = ( 0.0972053 0.5366049 0.2851031), wk = 0.0020121 k( 325) = ( 0.0883685 0.5335644 0.2896659), wk = 0.0020121 k( 326) = ( 0.0795316 0.5305239 0.2942286), wk = 0.0020121 k( 327) = ( 0.0706948 0.5274834 0.2987914), wk = 0.0020121 k( 328) = ( 0.0618579 0.5244429 0.3033541), wk = 0.0020121 k( 329) = ( 0.0530211 0.5214023 0.3079169), wk = 0.0020121 k( 330) = ( 0.0441842 0.5183618 0.3124797), wk = 0.0020121 k( 331) = ( 0.0353474 0.5153213 0.3170424), wk = 0.0020121 k( 332) = ( 0.0265105 0.5122808 0.3216052), wk = 0.0020121 k( 333) = ( 0.0176737 0.5092403 0.3261679), wk = 0.0020121 k( 334) = ( 0.0088369 0.5061998 0.3307307), wk = 0.0020121 k( 335) = ( 0.0000000 0.5031592 0.3352935), wk = 0.0020121 k( 336) = ( 0.0000000 0.5031592 0.3352935), wk = 0.0020121 k( 337) = ( 0.0055556 0.4981941 0.3427444), wk = 0.0020121 k( 338) = ( 0.0111111 0.4932289 0.3501954), wk = 0.0020121 k( 339) = ( 0.0166667 0.4882638 0.3576464), wk = 0.0020121 k( 340) = ( 0.0222222 0.4832987 0.3650973), wk = 0.0020121 k( 341) = ( 0.0277778 0.4783335 0.3725483), wk = 0.0020121 k( 342) = ( 0.0333333 0.4733684 0.3799993), wk = 0.0020121 k( 343) = ( 0.0388889 0.4684032 0.3874502), wk = 0.0020121 k( 344) = ( 0.0444444 0.4634381 0.3949012), wk = 0.0020121 k( 345) = ( 0.0500000 0.4584729 0.4023522), wk = 0.0020121 k( 346) = ( 0.0555556 0.4535078 0.4098031), wk = 0.0020121 k( 347) = ( 0.0611111 0.4485426 0.4172541), wk = 0.0020121 k( 348) = ( 0.0666667 0.4435775 0.4247051), wk = 0.0020121 k( 349) = ( 0.0722222 0.4386123 0.4321560), wk = 0.0020121 k( 350) = ( 0.0777778 0.4336472 0.4396070), wk = 0.0020121 k( 351) = ( 0.0833333 0.4286820 0.4470580), wk = 0.0020121 k( 352) = ( 0.0888889 0.4237169 0.4545089), wk = 0.0020121 k( 353) = ( 0.0944444 0.4187517 0.4619599), wk = 0.0020121 k( 354) = ( 0.1000000 0.4137866 0.4694109), wk = 0.0020121 k( 355) = ( 0.1055556 0.4088214 0.4768618), wk = 0.0020121 k( 356) = ( 0.1111111 0.4038563 0.4843128), wk = 0.0020121 k( 357) = ( 0.1166667 0.3988911 0.4917638), wk = 0.0020121 k( 358) = ( 0.1222222 0.3939260 0.4992147), wk = 0.0020121 k( 359) = ( 0.1277778 0.3889608 0.5066657), wk = 0.0020121 k( 360) = ( 0.1333333 0.3839957 0.5141167), wk = 0.0020121 k( 361) = ( 0.1388889 0.3790305 0.5215676), wk = 0.0020121 k( 362) = ( 0.1444444 0.3740654 0.5290186), wk = 0.0020121 k( 363) = ( 0.1500000 0.3691002 0.5364696), wk = 0.0020121 k( 364) = ( 0.1555556 0.3641351 0.5439205), wk = 0.0020121 k( 365) = ( 0.1611111 0.3591699 0.5513715), wk = 0.0020121 k( 366) = ( 0.1666667 0.3542048 0.5588225), wk = 0.0020121 k( 367) = ( 0.1722222 0.3492396 0.5662734), wk = 0.0020121 k( 368) = ( 0.1777778 0.3442745 0.5737244), wk = 0.0020121 k( 369) = ( 0.1833333 0.3393093 0.5811754), wk = 0.0020121 k( 370) = ( 0.1888889 0.3343442 0.5886263), wk = 0.0020121 k( 371) = ( 0.1944444 0.3293791 0.5960773), wk = 0.0020121 k( 372) = ( 0.2000000 0.3244139 0.6035283), wk = 0.0020121 k( 373) = ( 0.2055556 0.3194487 0.6109792), wk = 0.0020121 k( 374) = ( 0.2111111 0.3144836 0.6184302), wk = 0.0020121 k( 375) = ( 0.2166667 0.3095185 0.6258812), wk = 0.0020121 k( 376) = ( 0.2222222 0.3045533 0.6333321), wk = 0.0020121 k( 377) = ( 0.2277778 0.2995882 0.6407831), wk = 0.0020121 k( 378) = ( 0.2333333 0.2946230 0.6482341), wk = 0.0020121 k( 379) = ( 0.2388889 0.2896579 0.6556850), wk = 0.0020121 k( 380) = ( 0.2444444 0.2846927 0.6631360), wk = 0.0020121 k( 381) = ( 0.2500000 0.2797276 0.6705870), wk = 0.0020121 k( 382) = ( 0.2500000 0.2797276 0.6705870), wk = 0.0020121 k( 383) = ( 0.2547170 0.2850054 0.6626667), wk = 0.0020121 k( 384) = ( 0.2594340 0.2902833 0.6547464), wk = 0.0020121 k( 385) = ( 0.2641509 0.2955612 0.6468262), wk = 0.0020121 k( 386) = ( 0.2688679 0.3008391 0.6389059), wk = 0.0020121 k( 387) = ( 0.2735849 0.3061170 0.6309856), wk = 0.0020121 k( 388) = ( 0.2783019 0.3113948 0.6230654), wk = 0.0020121 k( 389) = ( 0.2830189 0.3166727 0.6151451), wk = 0.0020121 k( 390) = ( 0.2877359 0.3219506 0.6072248), wk = 0.0020121 k( 391) = ( 0.2924528 0.3272285 0.5993046), wk = 0.0020121 k( 392) = ( 0.2971698 0.3325063 0.5913843), wk = 0.0020121 k( 393) = ( 0.3018868 0.3377842 0.5834640), wk = 0.0020121 k( 394) = ( 0.3066038 0.3430621 0.5755438), wk = 0.0020121 k( 395) = ( 0.3113207 0.3483400 0.5676235), wk = 0.0020121 k( 396) = ( 0.3160377 0.3536179 0.5597032), wk = 0.0020121 k( 397) = ( 0.3207547 0.3588957 0.5517830), wk = 0.0020121 k( 398) = ( 0.3254717 0.3641736 0.5438627), wk = 0.0020121 k( 399) = ( 0.3301887 0.3694515 0.5359424), wk = 0.0020121 k( 400) = ( 0.3349057 0.3747294 0.5280222), wk = 0.0020121 k( 401) = ( 0.3396226 0.3800073 0.5201019), wk = 0.0020121 k( 402) = ( 0.3443396 0.3852851 0.5121816), wk = 0.0020121 k( 403) = ( 0.3490566 0.3905630 0.5042614), wk = 0.0020121 k( 404) = ( 0.3537736 0.3958409 0.4963411), wk = 0.0020121 k( 405) = ( 0.3584906 0.4011188 0.4884209), wk = 0.0020121 k( 406) = ( 0.3632075 0.4063967 0.4805006), wk = 0.0020121 k( 407) = ( 0.3679245 0.4116745 0.4725803), wk = 0.0020121 k( 408) = ( 0.3726415 0.4169524 0.4646601), wk = 0.0020121 k( 409) = ( 0.3773585 0.4222303 0.4567398), wk = 0.0020121 k( 410) = ( 0.3820755 0.4275082 0.4488195), wk = 0.0020121 k( 411) = ( 0.3867925 0.4327860 0.4408993), wk = 0.0020121 k( 412) = ( 0.3915094 0.4380639 0.4329790), wk = 0.0020121 k( 413) = ( 0.3962264 0.4433418 0.4250587), wk = 0.0020121 k( 414) = ( 0.4009434 0.4486197 0.4171385), wk = 0.0020121 k( 415) = ( 0.4056604 0.4538976 0.4092182), wk = 0.0020121 k( 416) = ( 0.4103774 0.4591754 0.4012979), wk = 0.0020121 k( 417) = ( 0.4150943 0.4644533 0.3933777), wk = 0.0020121 k( 418) = ( 0.4198113 0.4697312 0.3854574), wk = 0.0020121 k( 419) = ( 0.4245283 0.4750091 0.3775371), wk = 0.0020121 k( 420) = ( 0.4292453 0.4802869 0.3696169), wk = 0.0020121 k( 421) = ( 0.4339623 0.4855648 0.3616966), wk = 0.0020121 k( 422) = ( 0.4386793 0.4908427 0.3537763), wk = 0.0020121 k( 423) = ( 0.4433962 0.4961206 0.3458561), wk = 0.0020121 k( 424) = ( 0.4481132 0.5013985 0.3379358), wk = 0.0020121 k( 425) = ( 0.4528302 0.5066763 0.3300155), wk = 0.0020121 k( 426) = ( 0.4575472 0.5119542 0.3220953), wk = 0.0020121 k( 427) = ( 0.4622641 0.5172321 0.3141750), wk = 0.0020121 k( 428) = ( 0.4669811 0.5225100 0.3062547), wk = 0.0020121 k( 429) = ( 0.4716981 0.5277879 0.2983345), wk = 0.0020121 k( 430) = ( 0.4764151 0.5330657 0.2904142), wk = 0.0020121 k( 431) = ( 0.4811321 0.5383436 0.2824939), wk = 0.0020121 k( 432) = ( 0.4858491 0.5436215 0.2745737), wk = 0.0020121 k( 433) = ( 0.4905660 0.5488994 0.2666534), wk = 0.0020121 k( 434) = ( 0.4952830 0.5541773 0.2587331), wk = 0.0020121 k( 435) = ( 0.5000000 0.5594551 0.2508129), wk = 0.0020121 k( 436) = ( 0.5000000 0.5594551 0.2508129), wk = 0.0020121 k( 437) = ( 0.5000000 0.5594551 0.2403623), wk = 0.0020121 k( 438) = ( 0.5000000 0.5594551 0.2299118), wk = 0.0020121 k( 439) = ( 0.5000000 0.5594551 0.2194613), wk = 0.0020121 k( 440) = ( 0.5000000 0.5594551 0.2090107), wk = 0.0020121 k( 441) = ( 0.5000000 0.5594551 0.1985602), wk = 0.0020121 k( 442) = ( 0.5000000 0.5594551 0.1881097), wk = 0.0020121 k( 443) = ( 0.5000000 0.5594551 0.1776591), wk = 0.0020121 k( 444) = ( 0.5000000 0.5594551 0.1672086), wk = 0.0020121 k( 445) = ( 0.5000000 0.5594551 0.1567580), wk = 0.0020121 k( 446) = ( 0.5000000 0.5594551 0.1463075), wk = 0.0020121 k( 447) = ( 0.5000000 0.5594551 0.1358570), wk = 0.0020121 k( 448) = ( 0.5000000 0.5594551 0.1254064), wk = 0.0020121 k( 449) = ( 0.5000000 0.5594551 0.1149559), wk = 0.0020121 k( 450) = ( 0.5000000 0.5594551 0.1045054), wk = 0.0020121 k( 451) = ( 0.5000000 0.5594551 0.0940548), wk = 0.0020121 k( 452) = ( 0.5000000 0.5594551 0.0836043), wk = 0.0020121 k( 453) = ( 0.5000000 0.5594551 0.0731538), wk = 0.0020121 k( 454) = ( 0.5000000 0.5594551 0.0627032), wk = 0.0020121 k( 455) = ( 0.5000000 0.5594551 0.0522527), wk = 0.0020121 k( 456) = ( 0.5000000 0.5594551 0.0418022), wk = 0.0020121 k( 457) = ( 0.5000000 0.5594551 0.0313516), wk = 0.0020121 k( 458) = ( 0.5000000 0.5594551 0.0209011), wk = 0.0020121 k( 459) = ( 0.5000000 0.5594551 0.0104505), wk = 0.0020121 k( 460) = ( 0.5000000 0.5594551 -0.0000000), wk = 0.0020121 k( 461) = ( 0.0000000 0.0000000 0.6705870), wk = 0.0020121 k( 462) = ( 0.0069444 0.0077702 0.6705870), wk = 0.0020121 k( 463) = ( 0.0138889 0.0155404 0.6705870), wk = 0.0020121 k( 464) = ( 0.0208333 0.0233106 0.6705870), wk = 0.0020121 k( 465) = ( 0.0277778 0.0310808 0.6705870), wk = 0.0020121 k( 466) = ( 0.0347222 0.0388510 0.6705870), wk = 0.0020121 k( 467) = ( 0.0416667 0.0466213 0.6705870), wk = 0.0020121 k( 468) = ( 0.0486111 0.0543915 0.6705870), wk = 0.0020121 k( 469) = ( 0.0555556 0.0621617 0.6705870), wk = 0.0020121 k( 470) = ( 0.0625000 0.0699319 0.6705870), wk = 0.0020121 k( 471) = ( 0.0694444 0.0777021 0.6705870), wk = 0.0020121 k( 472) = ( 0.0763889 0.0854723 0.6705870), wk = 0.0020121 k( 473) = ( 0.0833333 0.0932425 0.6705870), wk = 0.0020121 k( 474) = ( 0.0902778 0.1010127 0.6705870), wk = 0.0020121 k( 475) = ( 0.0972222 0.1087829 0.6705870), wk = 0.0020121 k( 476) = ( 0.1041667 0.1165532 0.6705870), wk = 0.0020121 k( 477) = ( 0.1111111 0.1243234 0.6705870), wk = 0.0020121 k( 478) = ( 0.1180556 0.1320936 0.6705870), wk = 0.0020121 k( 479) = ( 0.1250000 0.1398638 0.6705870), wk = 0.0020121 k( 480) = ( 0.1319444 0.1476340 0.6705870), wk = 0.0020121 k( 481) = ( 0.1388889 0.1554042 0.6705870), wk = 0.0020121 k( 482) = ( 0.1458333 0.1631744 0.6705870), wk = 0.0020121 k( 483) = ( 0.1527778 0.1709446 0.6705870), wk = 0.0020121 k( 484) = ( 0.1597222 0.1787148 0.6705870), wk = 0.0020121 k( 485) = ( 0.1666667 0.1864850 0.6705870), wk = 0.0020121 k( 486) = ( 0.1736111 0.1942553 0.6705870), wk = 0.0020121 k( 487) = ( 0.1805556 0.2020255 0.6705870), wk = 0.0020121 k( 488) = ( 0.1875000 0.2097957 0.6705870), wk = 0.0020121 k( 489) = ( 0.1944444 0.2175659 0.6705870), wk = 0.0020121 k( 490) = ( 0.2013889 0.2253361 0.6705870), wk = 0.0020121 k( 491) = ( 0.2083333 0.2331063 0.6705870), wk = 0.0020121 k( 492) = ( 0.2152778 0.2408765 0.6705870), wk = 0.0020121 k( 493) = ( 0.2222222 0.2486467 0.6705870), wk = 0.0020121 k( 494) = ( 0.2291667 0.2564169 0.6705870), wk = 0.0020121 k( 495) = ( 0.2361111 0.2641871 0.6705870), wk = 0.0020121 k( 496) = ( 0.2430556 0.2719574 0.6705870), wk = 0.0020121 k( 497) = ( 0.2500000 0.2797276 0.6705870), wk = 0.0020121 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020121 k( 2) = ( 0.0000000 0.0000000 0.0078125), wk = 0.0020121 k( 3) = ( 0.0000000 0.0000000 0.0156250), wk = 0.0020121 k( 4) = ( 0.0000000 0.0000000 0.0234375), wk = 0.0020121 k( 5) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0020121 k( 6) = ( 0.0000000 0.0000000 0.0390625), wk = 0.0020121 k( 7) = ( 0.0000000 0.0000000 0.0468750), wk = 0.0020121 k( 8) = ( 0.0000000 0.0000000 0.0546875), wk = 0.0020121 k( 9) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0020121 k( 10) = ( 0.0000000 0.0000000 0.0703125), wk = 0.0020121 k( 11) = ( 0.0000000 0.0000000 0.0781250), wk = 0.0020121 k( 12) = ( 0.0000000 0.0000000 0.0859375), wk = 0.0020121 k( 13) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0020121 k( 14) = ( 0.0000000 0.0000000 0.1015625), wk = 0.0020121 k( 15) = ( 0.0000000 0.0000000 0.1093750), wk = 0.0020121 k( 16) = ( 0.0000000 0.0000000 0.1171875), wk = 0.0020121 k( 17) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0020121 k( 18) = ( 0.0000000 0.0000000 0.1328125), wk = 0.0020121 k( 19) = ( 0.0000000 0.0000000 0.1406250), wk = 0.0020121 k( 20) = ( 0.0000000 0.0000000 0.1484375), wk = 0.0020121 k( 21) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0020121 k( 22) = ( 0.0000000 0.0000000 0.1640625), wk = 0.0020121 k( 23) = ( 0.0000000 0.0000000 0.1718750), wk = 0.0020121 k( 24) = ( 0.0000000 0.0000000 0.1796875), wk = 0.0020121 k( 25) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0020121 k( 26) = ( 0.0000000 0.0000000 0.1953125), wk = 0.0020121 k( 27) = ( 0.0000000 0.0000000 0.2031250), wk = 0.0020121 k( 28) = ( 0.0000000 0.0000000 0.2109375), wk = 0.0020121 k( 29) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0020121 k( 30) = ( 0.0000000 0.0000000 0.2265625), wk = 0.0020121 k( 31) = ( 0.0000000 0.0000000 0.2343750), wk = 0.0020121 k( 32) = ( 0.0000000 0.0000000 0.2421875), wk = 0.0020121 k( 33) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0020121 k( 34) = ( 0.0000000 0.0000000 0.2578125), wk = 0.0020121 k( 35) = ( 0.0000000 0.0000000 0.2656250), wk = 0.0020121 k( 36) = ( 0.0000000 0.0000000 0.2734375), wk = 0.0020121 k( 37) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0020121 k( 38) = ( 0.0000000 0.0000000 0.2890625), wk = 0.0020121 k( 39) = ( 0.0000000 0.0000000 0.2968750), wk = 0.0020121 k( 40) = ( 0.0000000 0.0000000 0.3046875), wk = 0.0020121 k( 41) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0020121 k( 42) = ( 0.0000000 0.0000000 0.3203125), wk = 0.0020121 k( 43) = ( 0.0000000 0.0000000 0.3281250), wk = 0.0020121 k( 44) = ( 0.0000000 0.0000000 0.3359375), wk = 0.0020121 k( 45) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0020121 k( 46) = ( 0.0000000 0.0000000 0.3515625), wk = 0.0020121 k( 47) = ( 0.0000000 0.0000000 0.3593750), wk = 0.0020121 k( 48) = ( 0.0000000 0.0000000 0.3671875), wk = 0.0020121 k( 49) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0020121 k( 50) = ( 0.0000000 0.0000000 0.3828125), wk = 0.0020121 k( 51) = ( 0.0000000 0.0000000 0.3906250), wk = 0.0020121 k( 52) = ( 0.0000000 0.0000000 0.3984375), wk = 0.0020121 k( 53) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0020121 k( 54) = ( 0.0000000 0.0000000 0.4140625), wk = 0.0020121 k( 55) = ( 0.0000000 0.0000000 0.4218750), wk = 0.0020121 k( 56) = ( 0.0000000 0.0000000 0.4296875), wk = 0.0020121 k( 57) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0020121 k( 58) = ( 0.0000000 0.0000000 0.4453125), wk = 0.0020121 k( 59) = ( 0.0000000 0.0000000 0.4531250), wk = 0.0020121 k( 60) = ( 0.0000000 0.0000000 0.4609375), wk = 0.0020121 k( 61) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0020121 k( 62) = ( 0.0000000 0.0000000 0.4765625), wk = 0.0020121 k( 63) = ( 0.0000000 0.0000000 0.4843750), wk = 0.0020121 k( 64) = ( 0.0000000 0.0000000 0.4921875), wk = 0.0020121 k( 65) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0020121 k( 66) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0020121 k( 67) = ( -0.0078248 0.0078247 0.5000000), wk = 0.0020121 k( 68) = ( -0.0156495 0.0156495 0.5000000), wk = 0.0020121 k( 69) = ( -0.0234742 0.0234742 0.5000000), wk = 0.0020121 k( 70) = ( -0.0312990 0.0312990 0.5000000), wk = 0.0020121 k( 71) = ( -0.0391238 0.0391238 0.5000000), wk = 0.0020121 k( 72) = ( -0.0469485 0.0469485 0.5000000), wk = 0.0020121 k( 73) = ( -0.0547733 0.0547733 0.5000000), wk = 0.0020121 k( 74) = ( -0.0625980 0.0625980 0.5000000), wk = 0.0020121 k( 75) = ( -0.0704228 0.0704228 0.5000000), wk = 0.0020121 k( 76) = ( -0.0782475 0.0782475 0.5000000), wk = 0.0020121 k( 77) = ( -0.0860723 0.0860723 0.5000000), wk = 0.0020121 k( 78) = ( -0.0938970 0.0938970 0.5000000), wk = 0.0020121 k( 79) = ( -0.1017218 0.1017218 0.5000000), wk = 0.0020121 k( 80) = ( -0.1095465 0.1095465 0.5000000), wk = 0.0020121 k( 81) = ( -0.1173713 0.1173713 0.5000000), wk = 0.0020121 k( 82) = ( -0.1251960 0.1251960 0.5000000), wk = 0.0020121 k( 83) = ( -0.1330208 0.1330208 0.5000000), wk = 0.0020121 k( 84) = ( -0.1408455 0.1408455 0.5000000), wk = 0.0020121 k( 85) = ( -0.1486703 0.1486703 0.5000000), wk = 0.0020121 k( 86) = ( -0.1564950 0.1564950 0.5000000), wk = 0.0020121 k( 87) = ( -0.1643198 0.1643198 0.5000000), wk = 0.0020121 k( 88) = ( -0.1721445 0.1721445 0.5000000), wk = 0.0020121 k( 89) = ( -0.1799693 0.1799693 0.5000000), wk = 0.0020121 k( 90) = ( -0.1877940 0.1877940 0.5000000), wk = 0.0020121 k( 91) = ( -0.1956188 0.1956188 0.5000000), wk = 0.0020121 k( 92) = ( -0.2034435 0.2034435 0.5000000), wk = 0.0020121 k( 93) = ( -0.2112683 0.2112683 0.5000000), wk = 0.0020121 k( 94) = ( -0.2190930 0.2190930 0.5000000), wk = 0.0020121 k( 95) = ( -0.2269178 0.2269178 0.5000000), wk = 0.0020121 k( 96) = ( -0.2347425 0.2347425 0.5000000), wk = 0.0020121 k( 97) = ( -0.2425673 0.2425673 0.5000000), wk = 0.0020121 k( 98) = ( -0.2503920 0.2503920 0.5000000), wk = 0.0020121 k( 99) = ( -0.2582168 0.2582168 0.5000000), wk = 0.0020121 k( 100) = ( -0.2660415 0.2660415 0.5000000), wk = 0.0020121 k( 101) = ( -0.2738663 0.2738663 0.5000000), wk = 0.0020121 k( 102) = ( -0.2816910 0.2816910 0.5000000), wk = 0.0020121 k( 103) = ( -0.2895158 0.2895158 0.5000000), wk = 0.0020121 k( 104) = ( -0.2973405 0.2973405 0.5000000), wk = 0.0020121 k( 105) = ( -0.3051653 0.3051653 0.5000000), wk = 0.0020121 k( 106) = ( -0.3129900 0.3129900 0.5000000), wk = 0.0020121 k( 107) = ( -0.3129900 0.3129900 0.5000000), wk = 0.0020121 k( 108) = ( -0.3184903 0.3184903 0.4944997), wk = 0.0020121 k( 109) = ( -0.3239906 0.3239906 0.4889994), wk = 0.0020121 k( 110) = ( -0.3294909 0.3294909 0.4834991), wk = 0.0020121 k( 111) = ( -0.3349912 0.3349912 0.4779988), wk = 0.0020121 k( 112) = ( -0.3404915 0.3404915 0.4724985), wk = 0.0020121 k( 113) = ( -0.3459918 0.3459918 0.4669982), wk = 0.0020121 k( 114) = ( -0.3514921 0.3514921 0.4614980), wk = 0.0020121 k( 115) = ( -0.3569924 0.3569924 0.4559977), wk = 0.0020121 k( 116) = ( -0.3624927 0.3624927 0.4504974), wk = 0.0020121 k( 117) = ( -0.3679930 0.3679930 0.4449971), wk = 0.0020121 k( 118) = ( -0.3734933 0.3734933 0.4394968), wk = 0.0020121 k( 119) = ( -0.3789936 0.3789936 0.4339965), wk = 0.0020121 k( 120) = ( -0.3844939 0.3844938 0.4284962), wk = 0.0020121 k( 121) = ( -0.3899941 0.3899941 0.4229959), wk = 0.0020121 k( 122) = ( -0.3954944 0.3954944 0.4174956), wk = 0.0020121 k( 123) = ( -0.4009947 0.4009947 0.4119953), wk = 0.0020121 k( 124) = ( -0.4064950 0.4064950 0.4064950), wk = 0.0020121 k( 125) = ( -0.4064950 0.4064950 0.4064950), wk = 0.0020121 k( 126) = ( -0.4009266 0.4009266 0.4009266), wk = 0.0020121 k( 127) = ( -0.3953582 0.3953582 0.3953582), wk = 0.0020121 k( 128) = ( -0.3897897 0.3897897 0.3897897), wk = 0.0020121 k( 129) = ( -0.3842213 0.3842213 0.3842213), wk = 0.0020121 k( 130) = ( -0.3786529 0.3786529 0.3786529), wk = 0.0020121 k( 131) = ( -0.3730845 0.3730845 0.3730845), wk = 0.0020121 k( 132) = ( -0.3675160 0.3675160 0.3675160), wk = 0.0020121 k( 133) = ( -0.3619476 0.3619476 0.3619476), wk = 0.0020121 k( 134) = ( -0.3563792 0.3563792 0.3563792), wk = 0.0020121 k( 135) = ( -0.3508108 0.3508108 0.3508108), wk = 0.0020121 k( 136) = ( -0.3452423 0.3452423 0.3452423), wk = 0.0020121 k( 137) = ( -0.3396739 0.3396739 0.3396739), wk = 0.0020121 k( 138) = ( -0.3341055 0.3341055 0.3341055), wk = 0.0020121 k( 139) = ( -0.3285371 0.3285371 0.3285371), wk = 0.0020121 k( 140) = ( -0.3229687 0.3229687 0.3229687), wk = 0.0020121 k( 141) = ( -0.3174002 0.3174002 0.3174002), wk = 0.0020121 k( 142) = ( -0.3118318 0.3118318 0.3118318), wk = 0.0020121 k( 143) = ( -0.3062634 0.3062634 0.3062634), wk = 0.0020121 k( 144) = ( -0.3006950 0.3006950 0.3006950), wk = 0.0020121 k( 145) = ( -0.2951265 0.2951265 0.2951265), wk = 0.0020121 k( 146) = ( -0.2895581 0.2895581 0.2895581), wk = 0.0020121 k( 147) = ( -0.2839897 0.2839897 0.2839897), wk = 0.0020121 k( 148) = ( -0.2784213 0.2784212 0.2784213), wk = 0.0020121 k( 149) = ( -0.2728528 0.2728528 0.2728528), wk = 0.0020121 k( 150) = ( -0.2672844 0.2672844 0.2672844), wk = 0.0020121 k( 151) = ( -0.2617160 0.2617160 0.2617160), wk = 0.0020121 k( 152) = ( -0.2561476 0.2561476 0.2561476), wk = 0.0020121 k( 153) = ( -0.2505791 0.2505791 0.2505791), wk = 0.0020121 k( 154) = ( -0.2450107 0.2450107 0.2450107), wk = 0.0020121 k( 155) = ( -0.2394423 0.2394423 0.2394423), wk = 0.0020121 k( 156) = ( -0.2338738 0.2338738 0.2338738), wk = 0.0020121 k( 157) = ( -0.2283054 0.2283054 0.2283054), wk = 0.0020121 k( 158) = ( -0.2227370 0.2227370 0.2227370), wk = 0.0020121 k( 159) = ( -0.2171686 0.2171686 0.2171686), wk = 0.0020121 k( 160) = ( -0.2116001 0.2116001 0.2116001), wk = 0.0020121 k( 161) = ( -0.2060317 0.2060317 0.2060317), wk = 0.0020121 k( 162) = ( -0.2004633 0.2004633 0.2004633), wk = 0.0020121 k( 163) = ( -0.1948949 0.1948949 0.1948949), wk = 0.0020121 k( 164) = ( -0.1893265 0.1893264 0.1893264), wk = 0.0020121 k( 165) = ( -0.1837580 0.1837580 0.1837580), wk = 0.0020121 k( 166) = ( -0.1781896 0.1781896 0.1781896), wk = 0.0020121 k( 167) = ( -0.1726212 0.1726212 0.1726212), wk = 0.0020121 k( 168) = ( -0.1670527 0.1670527 0.1670527), wk = 0.0020121 k( 169) = ( -0.1614843 0.1614843 0.1614843), wk = 0.0020121 k( 170) = ( -0.1559159 0.1559159 0.1559159), wk = 0.0020121 k( 171) = ( -0.1503475 0.1503475 0.1503475), wk = 0.0020121 k( 172) = ( -0.1447790 0.1447790 0.1447791), wk = 0.0020121 k( 173) = ( -0.1392106 0.1392106 0.1392106), wk = 0.0020121 k( 174) = ( -0.1336422 0.1336422 0.1336422), wk = 0.0020121 k( 175) = ( -0.1280738 0.1280738 0.1280738), wk = 0.0020121 k( 176) = ( -0.1225053 0.1225053 0.1225053), wk = 0.0020121 k( 177) = ( -0.1169369 0.1169369 0.1169369), wk = 0.0020121 k( 178) = ( -0.1113685 0.1113685 0.1113685), wk = 0.0020121 k( 179) = ( -0.1058001 0.1058001 0.1058001), wk = 0.0020121 k( 180) = ( -0.1002317 0.1002317 0.1002317), wk = 0.0020121 k( 181) = ( -0.0946632 0.0946632 0.0946632), wk = 0.0020121 k( 182) = ( -0.0890948 0.0890948 0.0890948), wk = 0.0020121 k( 183) = ( -0.0835264 0.0835264 0.0835264), wk = 0.0020121 k( 184) = ( -0.0779579 0.0779579 0.0779579), wk = 0.0020121 k( 185) = ( -0.0723895 0.0723895 0.0723895), wk = 0.0020121 k( 186) = ( -0.0668211 0.0668211 0.0668211), wk = 0.0020121 k( 187) = ( -0.0612527 0.0612527 0.0612527), wk = 0.0020121 k( 188) = ( -0.0556842 0.0556842 0.0556842), wk = 0.0020121 k( 189) = ( -0.0501158 0.0501158 0.0501158), wk = 0.0020121 k( 190) = ( -0.0445474 0.0445474 0.0445474), wk = 0.0020121 k( 191) = ( -0.0389790 0.0389790 0.0389790), wk = 0.0020121 k( 192) = ( -0.0334105 0.0334105 0.0334105), wk = 0.0020121 k( 193) = ( -0.0278421 0.0278421 0.0278421), wk = 0.0020121 k( 194) = ( -0.0222737 0.0222737 0.0222737), wk = 0.0020121 k( 195) = ( -0.0167053 0.0167053 0.0167053), wk = 0.0020121 k( 196) = ( -0.0111369 0.0111369 0.0111369), wk = 0.0020121 k( 197) = ( -0.0055684 0.0055684 0.0055684), wk = 0.0020121 k( 198) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020121 k( 199) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020121 k( 200) = ( 0.0070422 0.0070422 -0.0070422), wk = 0.0020121 k( 201) = ( 0.0140845 0.0140845 -0.0140845), wk = 0.0020121 k( 202) = ( 0.0211268 0.0211268 -0.0211268), wk = 0.0020121 k( 203) = ( 0.0281690 0.0281690 -0.0281690), wk = 0.0020121 k( 204) = ( 0.0352113 0.0352113 -0.0352113), wk = 0.0020121 k( 205) = ( 0.0422535 0.0422535 -0.0422535), wk = 0.0020121 k( 206) = ( 0.0492958 0.0492958 -0.0492958), wk = 0.0020121 k( 207) = ( 0.0563380 0.0563380 -0.0563380), wk = 0.0020121 k( 208) = ( 0.0633803 0.0633803 -0.0633803), wk = 0.0020121 k( 209) = ( 0.0704225 0.0704225 -0.0704225), wk = 0.0020121 k( 210) = ( 0.0774648 0.0774648 -0.0774648), wk = 0.0020121 k( 211) = ( 0.0845070 0.0845070 -0.0845070), wk = 0.0020121 k( 212) = ( 0.0915493 0.0915493 -0.0915493), wk = 0.0020121 k( 213) = ( 0.0985916 0.0985915 -0.0985915), wk = 0.0020121 k( 214) = ( 0.1056338 0.1056338 -0.1056338), wk = 0.0020121 k( 215) = ( 0.1126761 0.1126761 -0.1126761), wk = 0.0020121 k( 216) = ( 0.1197183 0.1197183 -0.1197183), wk = 0.0020121 k( 217) = ( 0.1267606 0.1267606 -0.1267606), wk = 0.0020121 k( 218) = ( 0.1338028 0.1338028 -0.1338028), wk = 0.0020121 k( 219) = ( 0.1408451 0.1408451 -0.1408451), wk = 0.0020121 k( 220) = ( 0.1478873 0.1478873 -0.1478873), wk = 0.0020121 k( 221) = ( 0.1549296 0.1549296 -0.1549296), wk = 0.0020121 k( 222) = ( 0.1619718 0.1619718 -0.1619718), wk = 0.0020121 k( 223) = ( 0.1690141 0.1690141 -0.1690141), wk = 0.0020121 k( 224) = ( 0.1760563 0.1760563 -0.1760563), wk = 0.0020121 k( 225) = ( 0.1830986 0.1830986 -0.1830986), wk = 0.0020121 k( 226) = ( 0.1901409 0.1901409 -0.1901408), wk = 0.0020121 k( 227) = ( 0.1971831 0.1971831 -0.1971831), wk = 0.0020121 k( 228) = ( 0.2042253 0.2042253 -0.2042253), wk = 0.0020121 k( 229) = ( 0.2112676 0.2112676 -0.2112676), wk = 0.0020121 k( 230) = ( 0.2183099 0.2183099 -0.2183099), wk = 0.0020121 k( 231) = ( 0.2253521 0.2253521 -0.2253521), wk = 0.0020121 k( 232) = ( 0.2323944 0.2323944 -0.2323944), wk = 0.0020121 k( 233) = ( 0.2394366 0.2394366 -0.2394366), wk = 0.0020121 k( 234) = ( 0.2464789 0.2464789 -0.2464789), wk = 0.0020121 k( 235) = ( 0.2535211 0.2535211 -0.2535211), wk = 0.0020121 k( 236) = ( 0.2605634 0.2605634 -0.2605634), wk = 0.0020121 k( 237) = ( 0.2676056 0.2676056 -0.2676056), wk = 0.0020121 k( 238) = ( 0.2746479 0.2746479 -0.2746479), wk = 0.0020121 k( 239) = ( 0.2816901 0.2816901 -0.2816901), wk = 0.0020121 k( 240) = ( 0.2887324 0.2887324 -0.2887324), wk = 0.0020121 k( 241) = ( 0.2957746 0.2957746 -0.2957746), wk = 0.0020121 k( 242) = ( 0.3028169 0.3028169 -0.3028169), wk = 0.0020121 k( 243) = ( 0.3098592 0.3098591 -0.3098592), wk = 0.0020121 k( 244) = ( 0.3169014 0.3169014 -0.3169014), wk = 0.0020121 k( 245) = ( 0.3239437 0.3239437 -0.3239437), wk = 0.0020121 k( 246) = ( 0.3309859 0.3309859 -0.3309859), wk = 0.0020121 k( 247) = ( 0.3380282 0.3380282 -0.3380282), wk = 0.0020121 k( 248) = ( 0.3450704 0.3450704 -0.3450704), wk = 0.0020121 k( 249) = ( 0.3521127 0.3521127 -0.3521127), wk = 0.0020121 k( 250) = ( 0.3591549 0.3591549 -0.3591549), wk = 0.0020121 k( 251) = ( 0.3661972 0.3661972 -0.3661972), wk = 0.0020121 k( 252) = ( 0.3732394 0.3732394 -0.3732394), wk = 0.0020121 k( 253) = ( 0.3802817 0.3802817 -0.3802817), wk = 0.0020121 k( 254) = ( 0.3873239 0.3873239 -0.3873239), wk = 0.0020121 k( 255) = ( 0.3943662 0.3943662 -0.3943662), wk = 0.0020121 k( 256) = ( 0.4014085 0.4014084 -0.4014084), wk = 0.0020121 k( 257) = ( 0.4084507 0.4084507 -0.4084507), wk = 0.0020121 k( 258) = ( 0.4154930 0.4154930 -0.4154930), wk = 0.0020121 k( 259) = ( 0.4225352 0.4225352 -0.4225352), wk = 0.0020121 k( 260) = ( 0.4295775 0.4295775 -0.4295775), wk = 0.0020121 k( 261) = ( 0.4366197 0.4366197 -0.4366197), wk = 0.0020121 k( 262) = ( 0.4436620 0.4436620 -0.4436620), wk = 0.0020121 k( 263) = ( 0.4507042 0.4507042 -0.4507042), wk = 0.0020121 k( 264) = ( 0.4577465 0.4577465 -0.4577465), wk = 0.0020121 k( 265) = ( 0.4647887 0.4647887 -0.4647887), wk = 0.0020121 k( 266) = ( 0.4718310 0.4718310 -0.4718310), wk = 0.0020121 k( 267) = ( 0.4788732 0.4788732 -0.4788732), wk = 0.0020121 k( 268) = ( 0.4859155 0.4859155 -0.4859155), wk = 0.0020121 k( 269) = ( 0.4929577 0.4929577 -0.4929577), wk = 0.0020121 k( 270) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0020121 k( 271) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0020121 k( 272) = ( 0.4944997 0.5055003 -0.4944997), wk = 0.0020121 k( 273) = ( 0.4889994 0.5110006 -0.4889994), wk = 0.0020121 k( 274) = ( 0.4834991 0.5165009 -0.4834991), wk = 0.0020121 k( 275) = ( 0.4779988 0.5220012 -0.4779988), wk = 0.0020121 k( 276) = ( 0.4724985 0.5275015 -0.4724985), wk = 0.0020121 k( 277) = ( 0.4669982 0.5330018 -0.4669982), wk = 0.0020121 k( 278) = ( 0.4614979 0.5385020 -0.4614979), wk = 0.0020121 k( 279) = ( 0.4559977 0.5440023 -0.4559977), wk = 0.0020121 k( 280) = ( 0.4504974 0.5495026 -0.4504974), wk = 0.0020121 k( 281) = ( 0.4449971 0.5550029 -0.4449971), wk = 0.0020121 k( 282) = ( 0.4394968 0.5605032 -0.4394968), wk = 0.0020121 k( 283) = ( 0.4339965 0.5660035 -0.4339965), wk = 0.0020121 k( 284) = ( 0.4284962 0.5715038 -0.4284962), wk = 0.0020121 k( 285) = ( 0.4229959 0.5770041 -0.4229959), wk = 0.0020121 k( 286) = ( 0.4174956 0.5825044 -0.4174956), wk = 0.0020121 k( 287) = ( 0.4119953 0.5880047 -0.4119953), wk = 0.0020121 k( 288) = ( 0.4064950 0.5935050 -0.4064950), wk = 0.0020121 k( 289) = ( 0.4064950 0.5935050 -0.4064950), wk = 0.0020121 k( 290) = ( 0.3976582 0.5914723 -0.3976582), wk = 0.0020121 k( 291) = ( 0.3888213 0.5894396 -0.3888213), wk = 0.0020121 k( 292) = ( 0.3799845 0.5874068 -0.3799845), wk = 0.0020121 k( 293) = ( 0.3711476 0.5853741 -0.3711476), wk = 0.0020121 k( 294) = ( 0.3623108 0.5833414 -0.3623108), wk = 0.0020121 k( 295) = ( 0.3534739 0.5813087 -0.3534739), wk = 0.0020121 k( 296) = ( 0.3446371 0.5792760 -0.3446371), wk = 0.0020121 k( 297) = ( 0.3358002 0.5772432 -0.3358002), wk = 0.0020121 k( 298) = ( 0.3269634 0.5752105 -0.3269634), wk = 0.0020121 k( 299) = ( 0.3181265 0.5731778 -0.3181265), wk = 0.0020121 k( 300) = ( 0.3092897 0.5711451 -0.3092897), wk = 0.0020121 k( 301) = ( 0.3004528 0.5691124 -0.3004528), wk = 0.0020121 k( 302) = ( 0.2916160 0.5670797 -0.2916160), wk = 0.0020121 k( 303) = ( 0.2827791 0.5650469 -0.2827791), wk = 0.0020121 k( 304) = ( 0.2739423 0.5630142 -0.2739423), wk = 0.0020121 k( 305) = ( 0.2651055 0.5609815 -0.2651054), wk = 0.0020121 k( 306) = ( 0.2562686 0.5589488 -0.2562686), wk = 0.0020121 k( 307) = ( 0.2474318 0.5569161 -0.2474317), wk = 0.0020121 k( 308) = ( 0.2385949 0.5548834 -0.2385949), wk = 0.0020121 k( 309) = ( 0.2297581 0.5528506 -0.2297581), wk = 0.0020121 k( 310) = ( 0.2209212 0.5508179 -0.2209212), wk = 0.0020121 k( 311) = ( 0.2120844 0.5487852 -0.2120844), wk = 0.0020121 k( 312) = ( 0.2032475 0.5467525 -0.2032475), wk = 0.0020121 k( 313) = ( 0.1944107 0.5447198 -0.1944107), wk = 0.0020121 k( 314) = ( 0.1855738 0.5426871 -0.1855738), wk = 0.0020121 k( 315) = ( 0.1767370 0.5406543 -0.1767370), wk = 0.0020121 k( 316) = ( 0.1679001 0.5386216 -0.1679001), wk = 0.0020121 k( 317) = ( 0.1590633 0.5365889 -0.1590633), wk = 0.0020121 k( 318) = ( 0.1502264 0.5345562 -0.1502264), wk = 0.0020121 k( 319) = ( 0.1413896 0.5325235 -0.1413896), wk = 0.0020121 k( 320) = ( 0.1325527 0.5304908 -0.1325527), wk = 0.0020121 k( 321) = ( 0.1237159 0.5284580 -0.1237159), wk = 0.0020121 k( 322) = ( 0.1148790 0.5264253 -0.1148790), wk = 0.0020121 k( 323) = ( 0.1060422 0.5243926 -0.1060422), wk = 0.0020121 k( 324) = ( 0.0972053 0.5223599 -0.0972053), wk = 0.0020121 k( 325) = ( 0.0883685 0.5203272 -0.0883685), wk = 0.0020121 k( 326) = ( 0.0795316 0.5182944 -0.0795316), wk = 0.0020121 k( 327) = ( 0.0706948 0.5162617 -0.0706948), wk = 0.0020121 k( 328) = ( 0.0618579 0.5142290 -0.0618579), wk = 0.0020121 k( 329) = ( 0.0530211 0.5121963 -0.0530211), wk = 0.0020121 k( 330) = ( 0.0441842 0.5101636 -0.0441842), wk = 0.0020121 k( 331) = ( 0.0353474 0.5081309 -0.0353474), wk = 0.0020121 k( 332) = ( 0.0265105 0.5060981 -0.0265105), wk = 0.0020121 k( 333) = ( 0.0176737 0.5040654 -0.0176737), wk = 0.0020121 k( 334) = ( 0.0088369 0.5020327 -0.0088369), wk = 0.0020121 k( 335) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0020121 k( 336) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0020121 k( 337) = ( 0.0055556 0.4944444 0.0055556), wk = 0.0020121 k( 338) = ( 0.0111111 0.4888889 0.0111111), wk = 0.0020121 k( 339) = ( 0.0166667 0.4833333 0.0166667), wk = 0.0020121 k( 340) = ( 0.0222222 0.4777778 0.0222222), wk = 0.0020121 k( 341) = ( 0.0277778 0.4722222 0.0277778), wk = 0.0020121 k( 342) = ( 0.0333333 0.4666667 0.0333333), wk = 0.0020121 k( 343) = ( 0.0388889 0.4611111 0.0388889), wk = 0.0020121 k( 344) = ( 0.0444444 0.4555556 0.0444444), wk = 0.0020121 k( 345) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0020121 k( 346) = ( 0.0555556 0.4444444 0.0555556), wk = 0.0020121 k( 347) = ( 0.0611111 0.4388889 0.0611111), wk = 0.0020121 k( 348) = ( 0.0666667 0.4333333 0.0666667), wk = 0.0020121 k( 349) = ( 0.0722222 0.4277778 0.0722222), wk = 0.0020121 k( 350) = ( 0.0777778 0.4222222 0.0777778), wk = 0.0020121 k( 351) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0020121 k( 352) = ( 0.0888889 0.4111111 0.0888889), wk = 0.0020121 k( 353) = ( 0.0944444 0.4055556 0.0944444), wk = 0.0020121 k( 354) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0020121 k( 355) = ( 0.1055556 0.3944444 0.1055556), wk = 0.0020121 k( 356) = ( 0.1111111 0.3888889 0.1111111), wk = 0.0020121 k( 357) = ( 0.1166667 0.3833333 0.1166667), wk = 0.0020121 k( 358) = ( 0.1222222 0.3777778 0.1222222), wk = 0.0020121 k( 359) = ( 0.1277778 0.3722222 0.1277778), wk = 0.0020121 k( 360) = ( 0.1333333 0.3666667 0.1333333), wk = 0.0020121 k( 361) = ( 0.1388889 0.3611111 0.1388889), wk = 0.0020121 k( 362) = ( 0.1444444 0.3555556 0.1444444), wk = 0.0020121 k( 363) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0020121 k( 364) = ( 0.1555556 0.3444444 0.1555556), wk = 0.0020121 k( 365) = ( 0.1611111 0.3388889 0.1611111), wk = 0.0020121 k( 366) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0020121 k( 367) = ( 0.1722222 0.3277778 0.1722222), wk = 0.0020121 k( 368) = ( 0.1777778 0.3222222 0.1777778), wk = 0.0020121 k( 369) = ( 0.1833333 0.3166667 0.1833333), wk = 0.0020121 k( 370) = ( 0.1888889 0.3111111 0.1888889), wk = 0.0020121 k( 371) = ( 0.1944444 0.3055556 0.1944444), wk = 0.0020121 k( 372) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0020121 k( 373) = ( 0.2055556 0.2944444 0.2055556), wk = 0.0020121 k( 374) = ( 0.2111111 0.2888889 0.2111111), wk = 0.0020121 k( 375) = ( 0.2166667 0.2833333 0.2166667), wk = 0.0020121 k( 376) = ( 0.2222222 0.2777778 0.2222222), wk = 0.0020121 k( 377) = ( 0.2277778 0.2722222 0.2277778), wk = 0.0020121 k( 378) = ( 0.2333333 0.2666667 0.2333333), wk = 0.0020121 k( 379) = ( 0.2388889 0.2611111 0.2388889), wk = 0.0020121 k( 380) = ( 0.2444444 0.2555556 0.2444444), wk = 0.0020121 k( 381) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0020121 k( 382) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0020121 k( 383) = ( 0.2547170 0.2547170 0.2393775), wk = 0.0020121 k( 384) = ( 0.2594340 0.2594340 0.2287551), wk = 0.0020121 k( 385) = ( 0.2641509 0.2641509 0.2181326), wk = 0.0020121 k( 386) = ( 0.2688679 0.2688679 0.2075102), wk = 0.0020121 k( 387) = ( 0.2735849 0.2735849 0.1968877), wk = 0.0020121 k( 388) = ( 0.2783019 0.2783019 0.1862653), wk = 0.0020121 k( 389) = ( 0.2830189 0.2830189 0.1756428), wk = 0.0020121 k( 390) = ( 0.2877359 0.2877359 0.1650204), wk = 0.0020121 k( 391) = ( 0.2924528 0.2924528 0.1543979), wk = 0.0020121 k( 392) = ( 0.2971698 0.2971698 0.1437755), wk = 0.0020121 k( 393) = ( 0.3018868 0.3018868 0.1331530), wk = 0.0020121 k( 394) = ( 0.3066038 0.3066038 0.1225306), wk = 0.0020121 k( 395) = ( 0.3113207 0.3113207 0.1119081), wk = 0.0020121 k( 396) = ( 0.3160377 0.3160377 0.1012857), wk = 0.0020121 k( 397) = ( 0.3207547 0.3207547 0.0906632), wk = 0.0020121 k( 398) = ( 0.3254717 0.3254717 0.0800407), wk = 0.0020121 k( 399) = ( 0.3301887 0.3301887 0.0694183), wk = 0.0020121 k( 400) = ( 0.3349057 0.3349057 0.0587958), wk = 0.0020121 k( 401) = ( 0.3396226 0.3396226 0.0481734), wk = 0.0020121 k( 402) = ( 0.3443396 0.3443396 0.0375509), wk = 0.0020121 k( 403) = ( 0.3490566 0.3490566 0.0269285), wk = 0.0020121 k( 404) = ( 0.3537736 0.3537736 0.0163060), wk = 0.0020121 k( 405) = ( 0.3584906 0.3584906 0.0056836), wk = 0.0020121 k( 406) = ( 0.3632075 0.3632075 -0.0049389), wk = 0.0020121 k( 407) = ( 0.3679245 0.3679245 -0.0155613), wk = 0.0020121 k( 408) = ( 0.3726415 0.3726415 -0.0261838), wk = 0.0020121 k( 409) = ( 0.3773585 0.3773585 -0.0368062), wk = 0.0020121 k( 410) = ( 0.3820755 0.3820755 -0.0474287), wk = 0.0020121 k( 411) = ( 0.3867925 0.3867924 -0.0580512), wk = 0.0020121 k( 412) = ( 0.3915094 0.3915094 -0.0686736), wk = 0.0020121 k( 413) = ( 0.3962264 0.3962264 -0.0792961), wk = 0.0020121 k( 414) = ( 0.4009434 0.4009434 -0.0899185), wk = 0.0020121 k( 415) = ( 0.4056604 0.4056604 -0.1005410), wk = 0.0020121 k( 416) = ( 0.4103774 0.4103774 -0.1111634), wk = 0.0020121 k( 417) = ( 0.4150943 0.4150943 -0.1217859), wk = 0.0020121 k( 418) = ( 0.4198113 0.4198113 -0.1324083), wk = 0.0020121 k( 419) = ( 0.4245283 0.4245283 -0.1430308), wk = 0.0020121 k( 420) = ( 0.4292453 0.4292453 -0.1536532), wk = 0.0020121 k( 421) = ( 0.4339623 0.4339623 -0.1642757), wk = 0.0020121 k( 422) = ( 0.4386793 0.4386793 -0.1748981), wk = 0.0020121 k( 423) = ( 0.4433962 0.4433962 -0.1855206), wk = 0.0020121 k( 424) = ( 0.4481132 0.4481132 -0.1961430), wk = 0.0020121 k( 425) = ( 0.4528302 0.4528302 -0.2067655), wk = 0.0020121 k( 426) = ( 0.4575472 0.4575472 -0.2173880), wk = 0.0020121 k( 427) = ( 0.4622641 0.4622641 -0.2280104), wk = 0.0020121 k( 428) = ( 0.4669811 0.4669811 -0.2386329), wk = 0.0020121 k( 429) = ( 0.4716981 0.4716981 -0.2492553), wk = 0.0020121 k( 430) = ( 0.4764151 0.4764151 -0.2598778), wk = 0.0020121 k( 431) = ( 0.4811321 0.4811321 -0.2705002), wk = 0.0020121 k( 432) = ( 0.4858491 0.4858491 -0.2811227), wk = 0.0020121 k( 433) = ( 0.4905660 0.4905660 -0.2917451), wk = 0.0020121 k( 434) = ( 0.4952830 0.4952830 -0.3023676), wk = 0.0020121 k( 435) = ( 0.5000000 0.5000000 -0.3129900), wk = 0.0020121 k( 436) = ( 0.5000000 0.5000000 -0.3129900), wk = 0.0020121 k( 437) = ( 0.5000000 0.5000000 -0.3207821), wk = 0.0020121 k( 438) = ( 0.5000000 0.5000000 -0.3285742), wk = 0.0020121 k( 439) = ( 0.5000000 0.5000000 -0.3363663), wk = 0.0020121 k( 440) = ( 0.5000000 0.5000000 -0.3441584), wk = 0.0020121 k( 441) = ( 0.5000000 0.5000000 -0.3519504), wk = 0.0020121 k( 442) = ( 0.5000000 0.5000000 -0.3597425), wk = 0.0020121 k( 443) = ( 0.5000000 0.5000000 -0.3675346), wk = 0.0020121 k( 444) = ( 0.5000000 0.5000000 -0.3753267), wk = 0.0020121 k( 445) = ( 0.5000000 0.5000000 -0.3831188), wk = 0.0020121 k( 446) = ( 0.5000000 0.5000000 -0.3909109), wk = 0.0020121 k( 447) = ( 0.5000000 0.5000000 -0.3987029), wk = 0.0020121 k( 448) = ( 0.5000000 0.5000000 -0.4064950), wk = 0.0020121 k( 449) = ( 0.5000000 0.5000000 -0.4142871), wk = 0.0020121 k( 450) = ( 0.5000000 0.5000000 -0.4220792), wk = 0.0020121 k( 451) = ( 0.5000000 0.5000000 -0.4298713), wk = 0.0020121 k( 452) = ( 0.5000000 0.5000000 -0.4376633), wk = 0.0020121 k( 453) = ( 0.5000000 0.5000000 -0.4454554), wk = 0.0020121 k( 454) = ( 0.5000000 0.5000000 -0.4532475), wk = 0.0020121 k( 455) = ( 0.5000000 0.5000000 -0.4610396), wk = 0.0020121 k( 456) = ( 0.5000000 0.5000000 -0.4688317), wk = 0.0020121 k( 457) = ( 0.5000000 0.5000000 -0.4766238), wk = 0.0020121 k( 458) = ( 0.5000000 0.5000000 -0.4844158), wk = 0.0020121 k( 459) = ( 0.5000000 0.5000000 -0.4922079), wk = 0.0020121 k( 460) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0020121 k( 461) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0020121 k( 462) = ( 0.0069444 0.0069444 0.4930556), wk = 0.0020121 k( 463) = ( 0.0138889 0.0138889 0.4861111), wk = 0.0020121 k( 464) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0020121 k( 465) = ( 0.0277778 0.0277778 0.4722222), wk = 0.0020121 k( 466) = ( 0.0347222 0.0347222 0.4652778), wk = 0.0020121 k( 467) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0020121 k( 468) = ( 0.0486111 0.0486111 0.4513889), wk = 0.0020121 k( 469) = ( 0.0555556 0.0555556 0.4444444), wk = 0.0020121 k( 470) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0020121 k( 471) = ( 0.0694444 0.0694444 0.4305556), wk = 0.0020121 k( 472) = ( 0.0763889 0.0763889 0.4236111), wk = 0.0020121 k( 473) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0020121 k( 474) = ( 0.0902778 0.0902778 0.4097222), wk = 0.0020121 k( 475) = ( 0.0972222 0.0972222 0.4027778), wk = 0.0020121 k( 476) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0020121 k( 477) = ( 0.1111111 0.1111111 0.3888889), wk = 0.0020121 k( 478) = ( 0.1180556 0.1180556 0.3819444), wk = 0.0020121 k( 479) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0020121 k( 480) = ( 0.1319444 0.1319444 0.3680556), wk = 0.0020121 k( 481) = ( 0.1388889 0.1388889 0.3611111), wk = 0.0020121 k( 482) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0020121 k( 483) = ( 0.1527778 0.1527778 0.3472222), wk = 0.0020121 k( 484) = ( 0.1597222 0.1597222 0.3402778), wk = 0.0020121 k( 485) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0020121 k( 486) = ( 0.1736111 0.1736111 0.3263889), wk = 0.0020121 k( 487) = ( 0.1805556 0.1805556 0.3194444), wk = 0.0020121 k( 488) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0020121 k( 489) = ( 0.1944444 0.1944444 0.3055556), wk = 0.0020121 k( 490) = ( 0.2013889 0.2013889 0.2986111), wk = 0.0020121 k( 491) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0020121 k( 492) = ( 0.2152778 0.2152778 0.2847222), wk = 0.0020121 k( 493) = ( 0.2222222 0.2222222 0.2777778), wk = 0.0020121 k( 494) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0020121 k( 495) = ( 0.2361111 0.2361111 0.2638889), wk = 0.0020121 k( 496) = ( 0.2430556 0.2430556 0.2569444), wk = 0.0020121 k( 497) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0020121 Dense grid: 13813 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 7911 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 22) NL pseudopotentials 0.02 Mb ( 28, 38) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 287) G-vector shells 0.00 Mb ( 132) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 56, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 38, 2, 22) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./ZrH2.save/charge-density.dat Starting wfc are 30 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.9 secs Computing kpt #: 2 total cpu time spent up to now is 41.1 secs Computing kpt #: 3 total cpu time spent up to now is 41.2 secs Computing kpt #: 4 total cpu time spent up to now is 41.3 secs Computing kpt #: 5 total cpu time spent up to now is 41.5 secs Computing kpt #: 6 total cpu time spent up to now is 41.6 secs Computing kpt #: 7 total cpu time spent up to now is 41.7 secs Computing kpt #: 8 total cpu time spent up to now is 41.9 secs Computing kpt #: 9 total cpu time spent up to now is 42.0 secs Computing kpt #: 10 total cpu time spent up to now is 42.2 secs Computing kpt #: 11 total cpu time spent up to now is 42.3 secs Computing kpt #: 12 total cpu time spent up to now is 42.4 secs Computing kpt #: 13 total cpu time spent up to now is 42.6 secs Computing kpt #: 14 total cpu time spent up to now is 42.7 secs Computing kpt #: 15 total cpu time spent up to now is 42.9 secs Computing kpt #: 16 total cpu time spent up to now is 43.0 secs Computing kpt #: 17 total cpu time spent up to now is 43.1 secs Computing kpt #: 18 total cpu time spent up to now is 43.3 secs Computing kpt #: 19 total cpu time spent up to now is 43.4 secs Computing kpt #: 20 total cpu time spent up to now is 43.6 secs Computing kpt #: 21 total cpu time spent up to now is 43.7 secs Computing kpt #: 22 total cpu time spent up to now is 43.9 secs Computing kpt #: 23 total cpu time spent up to now is 44.0 secs Computing kpt #: 24 total cpu time spent up to now is 44.1 secs Computing kpt #: 25 total cpu time spent up to now is 44.3 secs Computing kpt #: 26 total cpu time spent up to now is 44.4 secs Computing kpt #: 27 total cpu time spent up to now is 44.6 secs Computing kpt #: 28 total cpu time spent up to now is 44.7 secs Computing kpt #: 29 total cpu time spent up to now is 44.9 secs Computing kpt #: 30 total cpu time spent up to now is 45.0 secs Computing kpt #: 31 total cpu time spent up to now is 45.2 secs Computing kpt #: 32 total cpu time spent up to now is 45.3 secs Computing kpt #: 33 total cpu time spent up to now is 45.4 secs Computing kpt #: 34 total cpu time spent up to now is 45.6 secs Computing kpt #: 35 total cpu time spent up to now is 45.7 secs Computing kpt #: 36 total cpu time spent up to now is 45.9 secs Computing kpt #: 37 total cpu time spent up to now is 46.0 secs Computing kpt #: 38 total cpu time spent up to now is 46.2 secs Computing kpt #: 39 total cpu time spent up to now is 46.4 secs Computing kpt #: 40 total cpu time spent up to now is 46.5 secs Computing kpt #: 41 total cpu time spent up to now is 46.7 secs Computing kpt #: 42 total cpu time spent up to now is 46.8 secs Computing kpt #: 43 total cpu time spent up to now is 47.0 secs Computing kpt #: 44 total cpu time spent up to now is 47.2 secs Computing kpt #: 45 total cpu time spent up to now is 47.4 secs Computing kpt #: 46 total cpu time spent up to now is 47.5 secs Computing kpt #: 47 total cpu time spent up to now is 47.8 secs Computing kpt #: 48 total cpu time spent up to now is 48.0 secs Computing kpt #: 49 total cpu time spent up to now is 48.2 secs Computing kpt #: 50 total cpu time spent up to now is 48.4 secs Computing kpt #: 51 total cpu time spent up to now is 48.6 secs Computing kpt #: 52 total cpu time spent up to now is 48.8 secs Computing kpt #: 53 total cpu time spent up to now is 49.0 secs Computing kpt #: 54 total cpu time spent up to now is 49.4 secs Computing kpt #: 55 total cpu time spent up to now is 49.6 secs Computing kpt #: 56 total cpu time spent up to now is 49.8 secs Computing kpt #: 57 total cpu time spent up to now is 50.0 secs Computing kpt #: 58 total cpu time spent up to now is 50.2 secs Computing kpt #: 59 total cpu time spent up to now is 50.4 secs Computing kpt #: 60 total cpu time spent up to now is 50.6 secs Computing kpt #: 61 total cpu time spent up to now is 50.8 secs Computing kpt #: 62 total cpu time spent up to now is 51.0 secs Computing kpt #: 63 total cpu time spent up to now is 51.2 secs Computing kpt #: 64 total cpu time spent up to now is 51.4 secs Computing kpt #: 65 total cpu time spent up to now is 51.6 secs Computing kpt #: 66 total cpu time spent up to now is 51.8 secs Computing kpt #: 67 total cpu time spent up to now is 51.9 secs Computing kpt #: 68 total cpu time spent up to now is 52.1 secs Computing kpt #: 69 total cpu time spent up to now is 52.3 secs Computing kpt #: 70 total cpu time spent up to now is 52.5 secs Computing kpt #: 71 total cpu time spent up to now is 52.7 secs Computing kpt #: 72 total cpu time spent up to now is 52.8 secs Computing kpt #: 73 total cpu time spent up to now is 53.1 secs Computing kpt #: 74 total cpu time spent up to now is 53.2 secs Computing kpt #: 75 total cpu time spent up to now is 53.5 secs Computing kpt #: 76 total cpu time spent up to now is 53.8 secs Computing kpt #: 77 total cpu time spent up to now is 54.1 secs Computing kpt #: 78 total cpu time spent up to now is 54.4 secs Computing kpt #: 79 total cpu time spent up to now is 54.7 secs Computing kpt #: 80 total cpu time spent up to now is 55.0 secs Computing kpt #: 81 total cpu time spent up to now is 55.3 secs Computing kpt #: 82 total cpu time spent up to now is 55.6 secs Computing kpt #: 83 total cpu time spent up to now is 55.8 secs Computing kpt #: 84 total cpu time spent up to now is 56.0 secs Computing kpt #: 85 total cpu time spent up to now is 56.2 secs Computing kpt #: 86 total cpu time spent up to now is 56.5 secs Computing kpt #: 87 total cpu time spent up to now is 56.7 secs Computing kpt #: 88 total cpu time spent up to now is 56.9 secs Computing kpt #: 89 total cpu time spent up to now is 57.1 secs Computing kpt #: 90 total cpu time spent up to now is 57.3 secs Computing kpt #: 91 total cpu time spent up to now is 57.5 secs Computing kpt #: 92 total cpu time spent up to now is 57.6 secs Computing kpt #: 93 total cpu time spent up to now is 57.8 secs Computing kpt #: 94 total cpu time spent up to now is 58.0 secs Computing kpt #: 95 total cpu time spent up to now is 58.1 secs Computing kpt #: 96 total cpu time spent up to now is 58.3 secs Computing kpt #: 97 total cpu time spent up to now is 58.5 secs Computing kpt #: 98 total cpu time spent up to now is 58.7 secs Computing kpt #: 99 total cpu time spent up to now is 58.8 secs Computing kpt #: 100 total cpu time spent up to now is 59.0 secs Computing kpt #: 101 total cpu time spent up to now is 59.2 secs Computing kpt #: 102 total cpu time spent up to now is 59.3 secs Computing kpt #: 103 total cpu time spent up to now is 59.5 secs Computing kpt #: 104 total cpu time spent up to now is 59.7 secs Computing kpt #: 105 total cpu time spent up to now is 59.9 secs Computing kpt #: 106 total cpu time spent up to now is 60.1 secs Computing kpt #: 107 total cpu time spent up to now is 60.3 secs Computing kpt #: 108 total cpu time spent up to now is 60.5 secs Computing kpt #: 109 total cpu time spent up to now is 60.7 secs Computing kpt #: 110 total cpu time spent up to now is 60.9 secs Computing kpt #: 111 total cpu time spent up to now is 61.1 secs Computing kpt #: 112 total cpu time spent up to now is 61.3 secs Computing kpt #: 113 total cpu time spent up to now is 61.5 secs Computing kpt #: 114 total cpu time spent up to now is 61.7 secs Computing kpt #: 115 total cpu time spent up to now is 61.9 secs Computing kpt #: 116 total cpu time spent up to now is 62.0 secs Computing kpt #: 117 total cpu time spent up to now is 62.2 secs Computing kpt #: 118 total cpu time spent up to now is 62.4 secs Computing kpt #: 119 total cpu time spent up to now is 62.5 secs Computing kpt #: 120 total cpu time spent up to now is 62.7 secs Computing kpt #: 121 total cpu time spent up to now is 62.9 secs Computing kpt #: 122 total cpu time spent up to now is 63.0 secs Computing kpt #: 123 total cpu time spent up to now is 63.2 secs Computing kpt #: 124 total cpu time spent up to now is 63.4 secs Computing kpt #: 125 total cpu time spent up to now is 63.5 secs Computing kpt #: 126 total cpu time spent up to now is 63.7 secs Computing kpt #: 127 total cpu time spent up to now is 63.9 secs Computing kpt #: 128 total cpu time spent up to now is 64.0 secs Computing kpt #: 129 total cpu time spent up to now is 64.2 secs Computing kpt #: 130 total cpu time spent up to now is 64.4 secs Computing kpt #: 131 total cpu time spent up to now is 64.5 secs Computing kpt #: 132 total cpu time spent up to now is 64.7 secs Computing kpt #: 133 total cpu time spent up to now is 64.9 secs Computing kpt #: 134 total cpu time spent up to now is 65.0 secs Computing kpt #: 135 total cpu time spent up to now is 65.2 secs Computing kpt #: 136 total cpu time spent up to now is 65.4 secs Computing kpt #: 137 total cpu time spent up to now is 65.5 secs Computing kpt #: 138 total cpu time spent up to now is 65.7 secs Computing kpt #: 139 total cpu time spent up to now is 66.0 secs Computing kpt #: 140 total cpu time spent up to now is 66.2 secs Computing kpt #: 141 total cpu time spent up to now is 66.4 secs Computing kpt #: 142 total cpu time spent up to now is 66.6 secs Computing kpt #: 143 total cpu time spent up to now is 66.9 secs Computing kpt #: 144 total cpu time spent up to now is 67.0 secs Computing kpt #: 145 total cpu time spent up to now is 67.2 secs Computing kpt #: 146 total cpu time spent up to now is 67.4 secs Computing kpt #: 147 total cpu time spent up to now is 67.7 secs Computing kpt #: 148 total cpu time spent up to now is 67.9 secs Computing kpt #: 149 total cpu time spent up to now is 68.1 secs Computing kpt #: 150 total cpu time spent up to now is 68.2 secs Computing kpt #: 151 total cpu time spent up to now is 68.4 secs Computing kpt #: 152 total cpu time spent up to now is 68.6 secs Computing kpt #: 153 total cpu time spent up to now is 68.8 secs Computing kpt #: 154 total cpu time spent up to now is 69.0 secs Computing kpt #: 155 total cpu time spent up to now is 69.2 secs Computing kpt #: 156 total cpu time spent up to now is 69.3 secs Computing kpt #: 157 total cpu time spent up to now is 69.5 secs Computing kpt #: 158 total cpu time spent up to now is 69.7 secs Computing kpt #: 159 total cpu time spent up to now is 69.8 secs Computing kpt #: 160 total cpu time spent up to now is 70.0 secs Computing kpt #: 161 total cpu time spent up to now is 70.2 secs Computing kpt #: 162 total cpu time spent up to now is 70.3 secs Computing kpt #: 163 total cpu time spent up to now is 70.5 secs Computing kpt #: 164 total cpu time spent up to now is 70.6 secs Computing kpt #: 165 total cpu time spent up to now is 70.8 secs Computing kpt #: 166 total cpu time spent up to now is 70.9 secs Computing kpt #: 167 total cpu time spent up to now is 71.0 secs Computing kpt #: 168 total cpu time spent up to now is 71.2 secs Computing kpt #: 169 total cpu time spent up to now is 71.3 secs Computing kpt #: 170 total cpu time spent up to now is 71.5 secs Computing kpt #: 171 total cpu time spent up to now is 71.7 secs Computing kpt #: 172 total cpu time spent up to now is 71.8 secs Computing kpt #: 173 total cpu time spent up to now is 72.0 secs Computing kpt #: 174 total cpu time spent up to now is 72.2 secs Computing kpt #: 175 total cpu time spent up to now is 72.4 secs Computing kpt #: 176 total cpu time spent up to now is 72.6 secs Computing kpt #: 177 total cpu time spent up to now is 72.7 secs Computing kpt #: 178 total cpu time spent up to now is 72.8 secs Computing kpt #: 179 total cpu time spent up to now is 73.0 secs Computing kpt #: 180 total cpu time spent up to now is 73.2 secs Computing kpt #: 181 total cpu time spent up to now is 73.3 secs Computing kpt #: 182 total cpu time spent up to now is 73.5 secs Computing kpt #: 183 total cpu time spent up to now is 73.6 secs Computing kpt #: 184 total cpu time spent up to now is 73.8 secs Computing kpt #: 185 total cpu time spent up to now is 73.9 secs Computing kpt #: 186 total cpu time spent up to now is 74.0 secs Computing kpt #: 187 total cpu time spent up to now is 74.2 secs Computing kpt #: 188 total cpu time spent up to now is 74.3 secs Computing kpt #: 189 total cpu time spent up to now is 74.4 secs Computing kpt #: 190 total cpu time spent up to now is 74.6 secs Computing kpt #: 191 total cpu time spent up to now is 74.7 secs Computing kpt #: 192 total cpu time spent up to now is 74.8 secs Computing kpt #: 193 total cpu time spent up to now is 74.9 secs Computing kpt #: 194 total cpu time spent up to now is 75.1 secs Computing kpt #: 195 total cpu time spent up to now is 75.2 secs Computing kpt #: 196 total cpu time spent up to now is 75.3 secs Computing kpt #: 197 total cpu time spent up to now is 75.4 secs Computing kpt #: 198 total cpu time spent up to now is 75.6 secs Computing kpt #: 199 total cpu time spent up to now is 75.7 secs Computing kpt #: 200 total cpu time spent up to now is 75.8 secs Computing kpt #: 201 total cpu time spent up to now is 75.9 secs Computing kpt #: 202 total cpu time spent up to now is 76.1 secs Computing kpt #: 203 total cpu time spent up to now is 76.2 secs Computing kpt #: 204 total cpu time spent up to now is 76.3 secs Computing kpt #: 205 total cpu time spent up to now is 76.4 secs Computing kpt #: 206 total cpu time spent up to now is 76.6 secs Computing kpt #: 207 total cpu time spent up to now is 76.7 secs Computing kpt #: 208 total cpu time spent up to now is 76.8 secs Computing kpt #: 209 total cpu time spent up to now is 76.9 secs Computing kpt #: 210 total cpu time spent up to now is 77.1 secs Computing kpt #: 211 total cpu time spent up to now is 77.2 secs Computing kpt #: 212 total cpu time spent up to now is 77.3 secs Computing kpt #: 213 total cpu time spent up to now is 77.5 secs Computing kpt #: 214 total cpu time spent up to now is 77.7 secs Computing kpt #: 215 total cpu time spent up to now is 77.9 secs Computing kpt #: 216 total cpu time spent up to now is 78.0 secs Computing kpt #: 217 total cpu time spent up to now is 78.2 secs Computing kpt #: 218 total cpu time spent up to now is 78.3 secs Computing kpt #: 219 total cpu time spent up to now is 78.5 secs Computing kpt #: 220 total cpu time spent up to now is 78.7 secs Computing kpt #: 221 total cpu time spent up to now is 78.9 secs Computing kpt #: 222 total cpu time spent up to now is 79.1 secs Computing kpt #: 223 total cpu time spent up to now is 79.2 secs Computing kpt #: 224 total cpu time spent up to now is 79.4 secs Computing kpt #: 225 total cpu time spent up to now is 79.5 secs Computing kpt #: 226 total cpu time spent up to now is 79.6 secs Computing kpt #: 227 total cpu time spent up to now is 79.8 secs Computing kpt #: 228 total cpu time spent up to now is 79.9 secs Computing kpt #: 229 total cpu time spent up to now is 80.1 secs Computing kpt #: 230 total cpu time spent up to now is 80.2 secs Computing kpt #: 231 total cpu time spent up to now is 80.4 secs Computing kpt #: 232 total cpu time spent up to now is 80.5 secs Computing kpt #: 233 total cpu time spent up to now is 80.7 secs Computing kpt #: 234 total cpu time spent up to now is 80.8 secs Computing kpt #: 235 total cpu time spent up to now is 81.0 secs Computing kpt #: 236 total cpu time spent up to now is 81.1 secs Computing kpt #: 237 total cpu time spent up to now is 81.3 secs Computing kpt #: 238 total cpu time spent up to now is 81.4 secs Computing kpt #: 239 total cpu time spent up to now is 81.7 secs Computing kpt #: 240 total cpu time spent up to now is 81.9 secs Computing kpt #: 241 total cpu time spent up to now is 82.0 secs Computing kpt #: 242 total cpu time spent up to now is 82.2 secs Computing kpt #: 243 total cpu time spent up to now is 82.4 secs Computing kpt #: 244 total cpu time spent up to now is 82.5 secs Computing kpt #: 245 total cpu time spent up to now is 82.7 secs Computing kpt #: 246 total cpu time spent up to now is 82.9 secs Computing kpt #: 247 total cpu time spent up to now is 83.0 secs Computing kpt #: 248 total cpu time spent up to now is 83.2 secs Computing kpt #: 249 total cpu time spent up to now is 83.6 secs Computing kpt #: 250 total cpu time spent up to now is 83.8 secs Computing kpt #: 251 total cpu time spent up to now is 84.0 secs Computing kpt #: 252 total cpu time spent up to now is 84.2 secs Computing kpt #: 253 total cpu time spent up to now is 84.4 secs Computing kpt #: 254 total cpu time spent up to now is 84.6 secs Computing kpt #: 255 total cpu time spent up to now is 84.8 secs Computing kpt #: 256 total cpu time spent up to now is 85.0 secs Computing kpt #: 257 total cpu time spent up to now is 85.2 secs Computing kpt #: 258 total cpu time spent up to now is 85.4 secs Computing kpt #: 259 total cpu time spent up to now is 85.6 secs Computing kpt #: 260 total cpu time spent up to now is 85.9 secs Computing kpt #: 261 total cpu time spent up to now is 86.1 secs Computing kpt #: 262 total cpu time spent up to now is 86.3 secs Computing kpt #: 263 total cpu time spent up to now is 86.4 secs Computing kpt #: 264 total cpu time spent up to now is 86.6 secs Computing kpt #: 265 total cpu time spent up to now is 86.8 secs Computing kpt #: 266 total cpu time spent up to now is 87.0 secs Computing kpt #: 267 total cpu time spent up to now is 87.2 secs Computing kpt #: 268 total cpu time spent up to now is 87.4 secs Computing kpt #: 269 total cpu time spent up to now is 87.6 secs Computing kpt #: 270 total cpu time spent up to now is 87.8 secs Computing kpt #: 271 total cpu time spent up to now is 88.1 secs Computing kpt #: 272 total cpu time spent up to now is 88.3 secs Computing kpt #: 273 total cpu time spent up to now is 88.5 secs Computing kpt #: 274 total cpu time spent up to now is 88.7 secs Computing kpt #: 275 total cpu time spent up to now is 88.8 secs Computing kpt #: 276 total cpu time spent up to now is 89.0 secs Computing kpt #: 277 total cpu time spent up to now is 89.2 secs Computing kpt #: 278 total cpu time spent up to now is 89.3 secs Computing kpt #: 279 total cpu time spent up to now is 89.5 secs Computing kpt #: 280 total cpu time spent up to now is 89.7 secs Computing kpt #: 281 total cpu time spent up to now is 89.8 secs Computing kpt #: 282 total cpu time spent up to now is 90.1 secs Computing kpt #: 283 total cpu time spent up to now is 90.3 secs Computing kpt #: 284 total cpu time spent up to now is 90.6 secs Computing kpt #: 285 total cpu time spent up to now is 90.9 secs Computing kpt #: 286 total cpu time spent up to now is 91.1 secs Computing kpt #: 287 total cpu time spent up to now is 91.3 secs Computing kpt #: 288 total cpu time spent up to now is 91.4 secs Computing kpt #: 289 total cpu time spent up to now is 91.6 secs Computing kpt #: 290 total cpu time spent up to now is 91.8 secs Computing kpt #: 291 total cpu time spent up to now is 91.9 secs Computing kpt #: 292 total cpu time spent up to now is 92.1 secs Computing kpt #: 293 total cpu time spent up to now is 92.3 secs Computing kpt #: 294 total cpu time spent up to now is 92.4 secs Computing kpt #: 295 total cpu time spent up to now is 92.6 secs Computing kpt #: 296 total cpu time spent up to now is 92.8 secs Computing kpt #: 297 total cpu time spent up to now is 92.9 secs Computing kpt #: 298 total cpu time spent up to now is 93.2 secs Computing kpt #: 299 total cpu time spent up to now is 93.3 secs Computing kpt #: 300 total cpu time spent up to now is 93.5 secs Computing kpt #: 301 total cpu time spent up to now is 93.7 secs Computing kpt #: 302 total cpu time spent up to now is 93.8 secs Computing kpt #: 303 total cpu time spent up to now is 94.0 secs Computing kpt #: 304 total cpu time spent up to now is 94.2 secs Computing kpt #: 305 total cpu time spent up to now is 94.4 secs Computing kpt #: 306 total cpu time spent up to now is 94.5 secs Computing kpt #: 307 total cpu time spent up to now is 94.7 secs Computing kpt #: 308 total cpu time spent up to now is 94.9 secs Computing kpt #: 309 total cpu time spent up to now is 95.0 secs Computing kpt #: 310 total cpu time spent up to now is 95.2 secs Computing kpt #: 311 total cpu time spent up to now is 95.4 secs Computing kpt #: 312 total cpu time spent up to now is 95.6 secs Computing kpt #: 313 total cpu time spent up to now is 95.8 secs Computing kpt #: 314 total cpu time spent up to now is 96.0 secs Computing kpt #: 315 total cpu time spent up to now is 96.2 secs Computing kpt #: 316 total cpu time spent up to now is 96.4 secs Computing kpt #: 317 total cpu time spent up to now is 96.6 secs Computing kpt #: 318 total cpu time spent up to now is 96.8 secs Computing kpt #: 319 total cpu time spent up to now is 97.1 secs Computing kpt #: 320 total cpu time spent up to now is 97.3 secs Computing kpt #: 321 total cpu time spent up to now is 97.5 secs Computing kpt #: 322 total cpu time spent up to now is 97.7 secs Computing kpt #: 323 total cpu time spent up to now is 97.9 secs Computing kpt #: 324 total cpu time spent up to now is 98.0 secs Computing kpt #: 325 total cpu time spent up to now is 98.2 secs Computing kpt #: 326 total cpu time spent up to now is 98.4 secs Computing kpt #: 327 total cpu time spent up to now is 98.6 secs Computing kpt #: 328 total cpu time spent up to now is 98.7 secs Computing kpt #: 329 total cpu time spent up to now is 98.9 secs Computing kpt #: 330 total cpu time spent up to now is 99.1 secs Computing kpt #: 331 total cpu time spent up to now is 99.3 secs Computing kpt #: 332 total cpu time spent up to now is 99.5 secs Computing kpt #: 333 total cpu time spent up to now is 99.7 secs Computing kpt #: 334 total cpu time spent up to now is 99.9 secs Computing kpt #: 335 total cpu time spent up to now is 100.0 secs Computing kpt #: 336 total cpu time spent up to now is 100.2 secs Computing kpt #: 337 total cpu time spent up to now is 100.4 secs Computing kpt #: 338 total cpu time spent up to now is 100.6 secs Computing kpt #: 339 total cpu time spent up to now is 100.8 secs Computing kpt #: 340 total cpu time spent up to now is 100.9 secs Computing kpt #: 341 total cpu time spent up to now is 101.1 secs Computing kpt #: 342 total cpu time spent up to now is 101.3 secs Computing kpt #: 343 total cpu time spent up to now is 101.5 secs Computing kpt #: 344 total cpu time spent up to now is 101.7 secs Computing kpt #: 345 total cpu time spent up to now is 101.9 secs Computing kpt #: 346 total cpu time spent up to now is 102.1 secs Computing kpt #: 347 total cpu time spent up to now is 102.4 secs Computing kpt #: 348 total cpu time spent up to now is 102.6 secs Computing kpt #: 349 total cpu time spent up to now is 102.8 secs Computing kpt #: 350 total cpu time spent up to now is 103.0 secs Computing kpt #: 351 total cpu time spent up to now is 103.3 secs Computing kpt #: 352 total cpu time spent up to now is 103.5 secs Computing kpt #: 353 total cpu time spent up to now is 103.6 secs Computing kpt #: 354 total cpu time spent up to now is 103.8 secs Computing kpt #: 355 total cpu time spent up to now is 104.0 secs Computing kpt #: 356 total cpu time spent up to now is 104.2 secs Computing kpt #: 357 total cpu time spent up to now is 104.3 secs Computing kpt #: 358 total cpu time spent up to now is 104.5 secs Computing kpt #: 359 total cpu time spent up to now is 104.7 secs Computing kpt #: 360 total cpu time spent up to now is 104.8 secs Computing kpt #: 361 total cpu time spent up to now is 105.0 secs Computing kpt #: 362 total cpu time spent up to now is 105.2 secs Computing kpt #: 363 total cpu time spent up to now is 105.3 secs Computing kpt #: 364 total cpu time spent up to now is 105.5 secs Computing kpt #: 365 total cpu time spent up to now is 105.7 secs Computing kpt #: 366 total cpu time spent up to now is 105.9 secs Computing kpt #: 367 total cpu time spent up to now is 106.0 secs Computing kpt #: 368 total cpu time spent up to now is 106.2 secs Computing kpt #: 369 total cpu time spent up to now is 106.4 secs Computing kpt #: 370 total cpu time spent up to now is 106.6 secs Computing kpt #: 371 total cpu time spent up to now is 106.8 secs Computing kpt #: 372 total cpu time spent up to now is 106.9 secs Computing kpt #: 373 total cpu time spent up to now is 107.1 secs Computing kpt #: 374 total cpu time spent up to now is 107.3 secs Computing kpt #: 375 total cpu time spent up to now is 107.5 secs Computing kpt #: 376 total cpu time spent up to now is 107.7 secs Computing kpt #: 377 total cpu time spent up to now is 107.9 secs Computing kpt #: 378 total cpu time spent up to now is 108.2 secs Computing kpt #: 379 total cpu time spent up to now is 108.4 secs Computing kpt #: 380 total cpu time spent up to now is 108.7 secs Computing kpt #: 381 total cpu time spent up to now is 109.0 secs Computing kpt #: 382 total cpu time spent up to now is 109.3 secs Computing kpt #: 383 total cpu time spent up to now is 109.6 secs Computing kpt #: 384 total cpu time spent up to now is 109.9 secs Computing kpt #: 385 total cpu time spent up to now is 110.1 secs Computing kpt #: 386 total cpu time spent up to now is 110.3 secs Computing kpt #: 387 total cpu time spent up to now is 110.6 secs Computing kpt #: 388 total cpu time spent up to now is 110.8 secs Computing kpt #: 389 total cpu time spent up to now is 111.0 secs Computing kpt #: 390 total cpu time spent up to now is 111.2 secs Computing kpt #: 391 total cpu time spent up to now is 111.3 secs Computing kpt #: 392 total cpu time spent up to now is 111.5 secs Computing kpt #: 393 total cpu time spent up to now is 111.7 secs Computing kpt #: 394 total cpu time spent up to now is 111.9 secs Computing kpt #: 395 total cpu time spent up to now is 112.0 secs Computing kpt #: 396 total cpu time spent up to now is 112.2 secs Computing kpt #: 397 total cpu time spent up to now is 112.4 secs Computing kpt #: 398 total cpu time spent up to now is 112.5 secs Computing kpt #: 399 total cpu time spent up to now is 112.7 secs Computing kpt #: 400 total cpu time spent up to now is 112.9 secs Computing kpt #: 401 total cpu time spent up to now is 113.0 secs Computing kpt #: 402 total cpu time spent up to now is 113.2 secs Computing kpt #: 403 total cpu time spent up to now is 113.4 secs Computing kpt #: 404 total cpu time spent up to now is 113.5 secs Computing kpt #: 405 total cpu time spent up to now is 113.7 secs Computing kpt #: 406 total cpu time spent up to now is 113.9 secs Computing kpt #: 407 total cpu time spent up to now is 114.1 secs Computing kpt #: 408 total cpu time spent up to now is 114.3 secs Computing kpt #: 409 total cpu time spent up to now is 114.5 secs Computing kpt #: 410 total cpu time spent up to now is 114.7 secs Computing kpt #: 411 total cpu time spent up to now is 114.8 secs Computing kpt #: 412 total cpu time spent up to now is 115.0 secs Computing kpt #: 413 total cpu time spent up to now is 115.3 secs Computing kpt #: 414 total cpu time spent up to now is 115.5 secs Computing kpt #: 415 total cpu time spent up to now is 115.6 secs Computing kpt #: 416 total cpu time spent up to now is 115.8 secs Computing kpt #: 417 total cpu time spent up to now is 116.0 secs Computing kpt #: 418 total cpu time spent up to now is 116.1 secs Computing kpt #: 419 total cpu time spent up to now is 116.3 secs Computing kpt #: 420 total cpu time spent up to now is 116.5 secs Computing kpt #: 421 total cpu time spent up to now is 116.6 secs Computing kpt #: 422 total cpu time spent up to now is 116.8 secs Computing kpt #: 423 total cpu time spent up to now is 117.0 secs Computing kpt #: 424 total cpu time spent up to now is 117.3 secs Computing kpt #: 425 total cpu time spent up to now is 117.5 secs Computing kpt #: 426 total cpu time spent up to now is 117.7 secs Computing kpt #: 427 total cpu time spent up to now is 117.8 secs Computing kpt #: 428 total cpu time spent up to now is 118.0 secs Computing kpt #: 429 total cpu time spent up to now is 118.2 secs Computing kpt #: 430 total cpu time spent up to now is 118.3 secs Computing kpt #: 431 total cpu time spent up to now is 118.5 secs Computing kpt #: 432 total cpu time spent up to now is 118.7 secs Computing kpt #: 433 total cpu time spent up to now is 118.8 secs Computing kpt #: 434 total cpu time spent up to now is 119.0 secs Computing kpt #: 435 total cpu time spent up to now is 119.2 secs Computing kpt #: 436 total cpu time spent up to now is 119.4 secs Computing kpt #: 437 total cpu time spent up to now is 119.5 secs Computing kpt #: 438 total cpu time spent up to now is 119.7 secs Computing kpt #: 439 total cpu time spent up to now is 119.9 secs Computing kpt #: 440 total cpu time spent up to now is 120.1 secs Computing kpt #: 441 total cpu time spent up to now is 120.3 secs Computing kpt #: 442 total cpu time spent up to now is 120.5 secs Computing kpt #: 443 total cpu time spent up to now is 120.7 secs Computing kpt #: 444 total cpu time spent up to now is 121.0 secs Computing kpt #: 445 total cpu time spent up to now is 121.2 secs Computing kpt #: 446 total cpu time spent up to now is 121.4 secs Computing kpt #: 447 total cpu time spent up to now is 121.7 secs Computing kpt #: 448 total cpu time spent up to now is 121.9 secs Computing kpt #: 449 total cpu time spent up to now is 122.2 secs Computing kpt #: 450 total cpu time spent up to now is 122.4 secs Computing kpt #: 451 total cpu time spent up to now is 122.7 secs Computing kpt #: 452 total cpu time spent up to now is 122.9 secs Computing kpt #: 453 total cpu time spent up to now is 123.1 secs Computing kpt #: 454 total cpu time spent up to now is 123.3 secs Computing kpt #: 455 total cpu time spent up to now is 123.5 secs Computing kpt #: 456 total cpu time spent up to now is 123.7 secs Computing kpt #: 457 total cpu time spent up to now is 123.9 secs Computing kpt #: 458 total cpu time spent up to now is 124.1 secs Computing kpt #: 459 total cpu time spent up to now is 124.3 secs Computing kpt #: 460 total cpu time spent up to now is 124.4 secs Computing kpt #: 461 total cpu time spent up to now is 124.6 secs Computing kpt #: 462 total cpu time spent up to now is 124.8 secs Computing kpt #: 463 total cpu time spent up to now is 125.0 secs Computing kpt #: 464 total cpu time spent up to now is 125.2 secs Computing kpt #: 465 total cpu time spent up to now is 125.4 secs Computing kpt #: 466 total cpu time spent up to now is 125.6 secs Computing kpt #: 467 total cpu time spent up to now is 125.8 secs Computing kpt #: 468 total cpu time spent up to now is 126.1 secs Computing kpt #: 469 total cpu time spent up to now is 126.4 secs Computing kpt #: 470 total cpu time spent up to now is 126.7 secs Computing kpt #: 471 total cpu time spent up to now is 127.0 secs Computing kpt #: 472 total cpu time spent up to now is 127.3 secs Computing kpt #: 473 total cpu time spent up to now is 127.5 secs Computing kpt #: 474 total cpu time spent up to now is 127.8 secs Computing kpt #: 475 total cpu time spent up to now is 128.0 secs Computing kpt #: 476 total cpu time spent up to now is 128.2 secs Computing kpt #: 477 total cpu time spent up to now is 128.4 secs Computing kpt #: 478 total cpu time spent up to now is 128.6 secs Computing kpt #: 479 total cpu time spent up to now is 128.8 secs Computing kpt #: 480 total cpu time spent up to now is 129.0 secs Computing kpt #: 481 total cpu time spent up to now is 129.2 secs Computing kpt #: 482 total cpu time spent up to now is 129.4 secs Computing kpt #: 483 total cpu time spent up to now is 129.6 secs Computing kpt #: 484 total cpu time spent up to now is 129.8 secs Computing kpt #: 485 total cpu time spent up to now is 130.0 secs Computing kpt #: 486 total cpu time spent up to now is 130.3 secs Computing kpt #: 487 total cpu time spent up to now is 130.5 secs Computing kpt #: 488 total cpu time spent up to now is 130.7 secs Computing kpt #: 489 total cpu time spent up to now is 130.9 secs Computing kpt #: 490 total cpu time spent up to now is 131.1 secs Computing kpt #: 491 total cpu time spent up to now is 131.3 secs Computing kpt #: 492 total cpu time spent up to now is 131.6 secs Computing kpt #: 493 total cpu time spent up to now is 131.8 secs Computing kpt #: 494 total cpu time spent up to now is 132.1 secs Computing kpt #: 495 total cpu time spent up to now is 132.4 secs Computing kpt #: 496 total cpu time spent up to now is 132.7 secs Computing kpt #: 497 total cpu time spent up to now is 133.1 secs ethr = 7.14E-11, avg # of iterations = 16.0 total cpu time spent up to now is 133.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 969 PWs) bands (ev): -36.2213 -36.2213 -15.2019 -15.2019 -13.4236 -13.4236 -13.3937 -13.3937 3.3249 3.3249 11.7582 11.7582 12.5356 12.5356 12.5801 12.5801 13.2731 13.2731 14.6128 14.6128 15.7260 15.7260 k = 0.0000 0.0000 0.0105 ( 969 PWs) bands (ev): -36.2213 -36.2213 -15.2021 -15.2021 -13.4238 -13.4238 -13.3939 -13.3939 3.3269 3.3269 11.7278 11.7278 12.5478 12.5478 12.6020 12.6020 13.2740 13.2740 14.6112 14.6112 15.7245 15.7245 k = 0.0000 0.0000 0.0210 ( 969 PWs) bands (ev): -36.2211 -36.2211 -15.2027 -15.2027 -13.4247 -13.4247 -13.3944 -13.3944 3.3327 3.3327 11.6481 11.6481 12.5599 12.5599 12.6806 12.6806 13.2769 13.2769 14.6066 14.6066 15.7202 15.7202 k = 0.0000 0.0000 0.0314 ( 971 PWs) bands (ev): -36.2208 -36.2208 -15.2037 -15.2037 -13.4261 -13.4261 -13.3954 -13.3954 3.3424 3.3424 11.5392 11.5392 12.5700 12.5700 12.7979 12.7979 13.2817 13.2817 14.5986 14.5986 15.7132 15.7132 k = 0.0000 0.0000 0.0419 ( 971 PWs) bands (ev): -36.2204 -36.2204 -15.2050 -15.2050 -13.4282 -13.4282 -13.3967 -13.3967 3.3560 3.3560 11.4150 11.4150 12.5821 12.5821 12.9356 12.9356 13.2886 13.2886 14.5872 14.5872 15.7039 15.7039 k = 0.0000 0.0000 0.0524 ( 971 PWs) bands (ev): -36.2199 -36.2199 -15.2067 -15.2067 -13.4308 -13.4308 -13.3983 -13.3983 3.3734 3.3734 11.2833 11.2833 12.5970 12.5970 13.0850 13.0850 13.2978 13.2978 14.5720 14.5720 15.6928 15.6928 k = 0.0000 0.0000 0.0629 ( 971 PWs) bands (ev): -36.2193 -36.2193 -15.2088 -15.2088 -13.4341 -13.4341 -13.4001 -13.4001 3.3946 3.3946 11.1479 11.1479 12.6150 12.6150 13.2386 13.2386 13.3126 13.3126 14.5526 14.5526 15.6803 15.6803 k = 0.0000 0.0000 0.0733 ( 969 PWs) bands (ev): -36.2185 -36.2185 -15.2113 -15.2113 -13.4380 -13.4380 -13.4023 -13.4023 3.4197 3.4197 11.0111 11.0111 12.6361 12.6361 13.3134 13.3134 13.4139 13.4139 14.5285 14.5285 15.6672 15.6672 k = 0.0000 0.0000 0.0838 ( 973 PWs) bands (ev): -36.2177 -36.2177 -15.2142 -15.2142 -13.4426 -13.4426 -13.4046 -13.4046 3.4485 3.4485 10.8741 10.8741 12.6604 12.6604 13.3303 13.3303 13.5791 13.5791 14.4993 14.4993 15.6541 15.6541 k = 0.0000 0.0000 0.0943 ( 973 PWs) bands (ev): -36.2167 -36.2167 -15.2174 -15.2174 -13.4479 -13.4479 -13.4071 -13.4071 3.4810 3.4810 10.7377 10.7377 12.6879 12.6879 13.3468 13.3468 13.7500 13.7500 14.4645 14.4645 15.6417 15.6417 k = 0.0000 0.0000 0.1048 ( 972 PWs) bands (ev): -36.2156 -36.2156 -15.2210 -15.2210 -13.4538 -13.4538 -13.4098 -13.4098 3.5173 3.5173 10.6024 10.6024 12.7185 12.7185 13.3649 13.3649 13.9243 13.9243 14.4239 14.4239 15.6306 15.6306 k = 0.0000 0.0000 0.1153 ( 984 PWs) bands (ev): -36.2146 -36.2146 -15.2249 -15.2249 -13.4604 -13.4604 -13.4127 -13.4127 3.5571 3.5571 10.4684 10.4684 12.7523 12.7523 13.3847 13.3847 14.1011 14.1011 14.3771 14.3771 15.6215 15.6215 k = 0.0000 0.0000 0.1257 ( 984 PWs) bands (ev): -36.2133 -36.2133 -15.2292 -15.2292 -13.4676 -13.4676 -13.4157 -13.4157 3.6006 3.6006 10.3361 10.3361 12.7892 12.7892 13.4064 13.4064 14.2784 14.2784 14.3261 14.3261 15.6149 15.6149 k = 0.0000 0.0000 0.1362 ( 978 PWs) bands (ev): -36.2119 -36.2119 -15.2337 -15.2337 -13.4753 -13.4753 -13.4189 -13.4189 3.6477 3.6477 10.2057 10.2057 12.8292 12.8292 13.4299 13.4299 14.2631 14.2631 14.4632 14.4632 15.6111 15.6111 k = 0.0000 0.0000 0.1467 ( 978 PWs) bands (ev): -36.2104 -36.2104 -15.2386 -15.2386 -13.4837 -13.4837 -13.4222 -13.4222 3.6982 3.6982 10.0772 10.0772 12.8724 12.8724 13.4552 13.4552 14.1975 14.1975 14.6464 14.6464 15.6105 15.6105 k = 0.0000 0.0000 0.1572 ( 986 PWs) bands (ev): -36.2089 -36.2089 -15.2439 -15.2439 -13.4926 -13.4926 -13.4257 -13.4257 3.7521 3.7521 9.9507 9.9507 12.9186 12.9186 13.4823 13.4823 14.1257 14.1257 14.8314 14.8314 15.6131 15.6131 k = 0.0000 0.0000 0.1676 ( 988 PWs) bands (ev): -36.2073 -36.2073 -15.2494 -15.2494 -13.5019 -13.5019 -13.4293 -13.4293 3.8094 3.8094 9.8264 9.8264 12.9678 12.9678 13.5112 13.5112 14.0482 14.0482 15.0179 15.0179 15.6191 15.6191 k = 0.0000 0.0000 0.1781 ( 986 PWs) bands (ev): -36.2056 -36.2056 -15.2552 -15.2552 -13.5118 -13.5118 -13.4330 -13.4330 3.8701 3.8701 9.7043 9.7043 13.0201 13.0201 13.5418 13.5418 13.9657 13.9657 15.2054 15.2054 15.6289 15.6289 k = 0.0000 0.0000 0.1886 ( 982 PWs) bands (ev): -36.2037 -36.2037 -15.2613 -15.2613 -13.5220 -13.5220 -13.4368 -13.4368 3.9339 3.9339 9.5845 9.5845 13.0752 13.0752 13.5735 13.5735 13.8793 13.8793 15.3924 15.3924 15.6436 15.6436 k = 0.0000 0.0000 0.1991 ( 978 PWs) bands (ev): -36.2018 -36.2018 -15.2676 -15.2676 -13.5327 -13.5327 -13.4408 -13.4408 4.0008 4.0008 9.4670 9.4670 13.1332 13.1332 13.6047 13.6047 13.7910 13.7910 15.5677 15.5677 15.6742 15.6742 k = 0.0000 0.0000 0.2096 ( 982 PWs) bands (ev): -36.1999 -36.1999 -15.2742 -15.2742 -13.5437 -13.5437 -13.4449 -13.4449 4.0708 4.0708 9.3517 9.3517 13.1937 13.1937 13.6232 13.6232 13.7137 13.7137 15.6507 15.6507 15.8008 15.8008 k = 0.0000 0.0000 0.2200 ( 982 PWs) bands (ev): -36.1979 -36.1979 -15.2810 -15.2810 -13.5551 -13.5551 -13.4491 -13.4491 4.1438 4.1438 9.2388 9.2388 13.2560 13.2560 13.5715 13.5715 13.7063 13.7063 15.6780 15.6780 15.9866 15.9866 k = 0.0000 0.0000 0.2305 ( 982 PWs) bands (ev): -36.1958 -36.1958 -15.2881 -15.2881 -13.5667 -13.5667 -13.4534 -13.4534 4.2196 4.2196 9.1283 9.1283 13.3167 13.3167 13.4825 13.4825 13.7398 13.7398 15.7016 15.7016 16.1794 16.1794 k = 0.0000 0.0000 0.2410 ( 978 PWs) bands (ev): -36.1936 -36.1936 -15.2953 -15.2953 -13.5786 -13.5786 -13.4578 -13.4578 4.2983 4.2983 9.0202 9.0202 13.3350 13.3350 13.4309 13.4309 13.7806 13.7806 15.7259 15.7259 16.3744 16.3744 k = 0.0000 0.0000 0.2515 ( 974 PWs) bands (ev): -36.1914 -36.1914 -15.3028 -15.3028 -13.5907 -13.5907 -13.4622 -13.4622 4.3797 4.3797 8.9146 8.9146 13.2496 13.2496 13.4822 13.4822 13.8247 13.8247 15.7515 15.7515 16.5707 16.5707 k = 0.0000 0.0000 0.2619 ( 976 PWs) bands (ev): -36.1891 -36.1891 -15.3104 -15.3104 -13.6029 -13.6029 -13.4668 -13.4668 4.4636 4.4636 8.8114 8.8114 13.1442 13.1442 13.5541 13.5541 13.8714 13.8714 15.7785 15.7785 16.7679 16.7679 k = 0.0000 0.0000 0.2724 ( 976 PWs) bands (ev): -36.1869 -36.1869 -15.3181 -15.3181 -13.6153 -13.6153 -13.4714 -13.4714 4.5501 4.5501 8.7106 8.7106 13.0347 13.0347 13.6312 13.6312 13.9203 13.9203 15.8068 15.8068 16.9657 16.9657 k = 0.0000 0.0000 0.2829 ( 976 PWs) bands (ev): -36.1846 -36.1846 -15.3260 -15.3260 -13.6279 -13.6279 -13.4760 -13.4760 4.6389 4.6389 8.6124 8.6124 12.9231 12.9231 13.7116 13.7116 13.9715 13.9715 15.8363 15.8363 17.1641 17.1641 k = 0.0000 0.0000 0.2934 ( 980 PWs) bands (ev): -36.1823 -36.1823 -15.3340 -15.3340 -13.6405 -13.6405 -13.4807 -13.4807 4.7300 4.7300 8.5166 8.5166 12.8104 12.8104 13.7950 13.7950 14.0249 14.0249 15.8668 15.8668 17.3627 17.3627 k = 0.0000 0.0000 0.3039 ( 980 PWs) bands (ev): -36.1799 -36.1799 -15.3421 -15.3421 -13.6531 -13.6531 -13.4854 -13.4854 4.8233 4.8233 8.4233 8.4233 12.6970 12.6970 13.8810 13.8810 14.0805 14.0805 15.8983 15.8983 17.5615 17.5615 k = 0.0000 0.0000 0.3143 ( 984 PWs) bands (ev): -36.1776 -36.1776 -15.3503 -15.3503 -13.6658 -13.6658 -13.4902 -13.4902 4.9186 4.9186 8.3326 8.3326 12.5831 12.5831 13.9694 13.9694 14.1384 14.1384 15.9306 15.9306 17.7602 17.7602 k = 0.0000 0.0000 0.3248 ( 980 PWs) bands (ev): -36.1751 -36.1751 -15.3585 -15.3585 -13.6784 -13.6784 -13.4950 -13.4950 5.0159 5.0159 8.2444 8.2444 12.4691 12.4691 14.0598 14.0598 14.1989 14.1989 15.9635 15.9635 17.9588 17.9588 k = 0.0000 0.0000 0.3353 ( 980 PWs) bands (ev): -36.1727 -36.1727 -15.3668 -15.3668 -13.6910 -13.6910 -13.4997 -13.4997 5.1149 5.1149 8.1587 8.1587 12.3553 12.3553 14.1517 14.1517 14.2624 14.2624 15.9968 15.9968 18.1570 18.1570 k = 0.0000 0.0000 0.3458 ( 980 PWs) bands (ev): -36.1703 -36.1703 -15.3750 -15.3750 -13.7035 -13.7035 -13.5045 -13.5045 5.2157 5.2157 8.0756 8.0756 12.2417 12.2417 14.2437 14.2437 14.3302 14.3302 16.0305 16.0305 18.3546 18.3546 k = 0.0000 0.0000 0.3562 ( 980 PWs) bands (ev): -36.1679 -36.1679 -15.3833 -15.3833 -13.7159 -13.7159 -13.5092 -13.5092 5.3180 5.3180 7.9951 7.9951 12.1287 12.1287 14.3333 14.3333 14.4048 14.4048 16.0644 16.0644 18.5514 18.5514 k = 0.0000 0.0000 0.3667 ( 976 PWs) bands (ev): -36.1655 -36.1655 -15.3916 -15.3916 -13.7281 -13.7281 -13.5139 -13.5139 5.4217 5.4217 7.9172 7.9172 12.0163 12.0163 14.4169 14.4169 14.4895 14.4895 16.0983 16.0983 18.7472 18.7472 k = 0.0000 0.0000 0.3772 ( 976 PWs) bands (ev): -36.1631 -36.1631 -15.3998 -15.3998 -13.7402 -13.7402 -13.5185 -13.5185 5.5267 5.5267 7.8418 7.8418 11.9047 11.9047 14.4944 14.4944 14.5842 14.5842 16.1322 16.1322 18.9417 18.9417 k = 0.0000 0.0000 0.3877 ( 976 PWs) bands (ev): -36.1608 -36.1608 -15.4079 -15.4079 -13.7520 -13.7520 -13.5231 -13.5231 5.6328 5.6328 7.7690 7.7690 11.7940 11.7940 14.5692 14.5692 14.6858 14.6858 16.1658 16.1658 19.1347 19.1347 k = 0.0000 0.0000 0.3982 ( 980 PWs) bands (ev): -36.1585 -36.1585 -15.4160 -15.4160 -13.7637 -13.7637 -13.5276 -13.5276 5.7399 5.7399 7.6988 7.6988 11.6843 11.6843 14.6434 14.6434 14.7916 14.7916 16.1990 16.1990 19.3260 19.3260 k = 0.0000 0.0000 0.4086 ( 980 PWs) bands (ev): -36.1562 -36.1562 -15.4240 -15.4240 -13.7751 -13.7751 -13.5321 -13.5321 5.8478 5.8478 7.6312 7.6312 11.5757 11.5757 14.7182 14.7182 14.9006 14.9006 16.2318 16.2318 19.5151 19.5151 k = 0.0000 0.0000 0.4191 ( 984 PWs) bands (ev): -36.1540 -36.1540 -15.4318 -15.4318 -13.7862 -13.7862 -13.5365 -13.5365 5.9564 5.9564 7.5662 7.5662 11.4683 11.4683 14.7939 14.7939 15.0120 15.0120 16.2638 16.2638 19.7020 19.7020 k = 0.0000 0.0000 0.4296 ( 980 PWs) bands (ev): -36.1518 -36.1518 -15.4395 -15.4395 -13.7971 -13.7971 -13.5407 -13.5407 6.0654 6.0654 7.5038 7.5038 11.3622 11.3622 14.8708 14.8708 15.1255 15.1255 16.2951 16.2951 19.8862 19.8862 k = 0.0000 0.0000 0.4401 ( 980 PWs) bands (ev): -36.1496 -36.1496 -15.4470 -15.4470 -13.8076 -13.8076 -13.5449 -13.5449 6.1749 6.1749 7.4441 7.4441 11.2574 11.2574 14.9487 14.9487 15.2409 15.2409 16.3256 16.3256 20.0674 20.0674 k = 0.0000 0.0000 0.4506 ( 982 PWs) bands (ev): -36.1476 -36.1476 -15.4544 -15.4544 -13.8178 -13.8178 -13.5489 -13.5489 6.2845 6.2845 7.3869 7.3869 11.1539 11.1539 15.0278 15.0278 15.3579 15.3579 16.3550 16.3550 20.2452 20.2452 k = 0.0000 0.0000 0.4610 ( 982 PWs) bands (ev): -36.1455 -36.1455 -15.4615 -15.4615 -13.8277 -13.8277 -13.5529 -13.5529 6.3940 6.3940 7.3324 7.3324 11.0518 11.0518 15.1078 15.1078 15.4763 15.4763 16.3833 16.3833 20.4192 20.4192 k = 0.0000 0.0000 0.4715 ( 978 PWs) bands (ev): -36.1435 -36.1435 -15.4685 -15.4685 -13.8372 -13.8372 -13.5567 -13.5567 6.5033 6.5033 7.2806 7.2806 10.9513 10.9513 15.1887 15.1887 15.5959 15.5959 16.4104 16.4104 20.5892 20.5892 k = 0.0000 0.0000 0.4820 ( 978 PWs) bands (ev): -36.1416 -36.1416 -15.4751 -15.4751 -13.8462 -13.8462 -13.5603 -13.5603 6.6122 6.6122 7.2314 7.2314 10.8523 10.8523 15.2703 15.2703 15.7164 15.7164 16.4363 16.4363 20.7545 20.7545 k = 0.0000 0.0000 0.4925 ( 974 PWs) bands (ev): -36.1397 -36.1397 -15.4816 -15.4816 -13.8549 -13.8549 -13.5638 -13.5638 6.7204 6.7204 7.1848 7.1848 10.7549 10.7549 15.3523 15.3523 15.8376 15.8376 16.4608 16.4608 20.9149 20.9149 k = 0.0000 0.0000 0.5029 ( 974 PWs) bands (ev): -36.1380 -36.1380 -15.4877 -15.4877 -13.8632 -13.8632 -13.5672 -13.5672 6.8277 6.8277 7.1408 7.1408 10.6591 10.6591 15.4346 15.4346 15.9591 15.9591 16.4839 16.4839 21.0688 21.0688 k = 0.0000 0.0000 0.5134 ( 974 PWs) bands (ev): -36.1363 -36.1363 -15.4936 -15.4936 -13.8710 -13.8710 -13.5704 -13.5704 6.9338 6.9338 7.0995 7.0995 10.5650 10.5650 15.5169 15.5169 16.0803 16.0803 16.5057 16.5057 21.0523 21.0523 k = 0.0000 0.0000 0.5239 ( 974 PWs) bands (ev): -36.1347 -36.1347 -15.4992 -15.4992 -13.8784 -13.8784 -13.5734 -13.5734 7.0384 7.0384 7.0609 7.0609 10.4729 10.4729 15.5987 15.5987 16.2009 16.2009 16.5262 16.5262 20.9058 20.9058 k = 0.0000 0.0000 0.5344 ( 972 PWs) bands (ev): -36.1332 -36.1332 -15.5044 -15.5044 -13.8854 -13.8854 -13.5762 -13.5762 7.0249 7.0249 7.1413 7.1413 10.3827 10.3827 15.6798 15.6798 16.3198 16.3198 16.5460 16.5460 20.7634 20.7634 k = 0.0000 0.0000 0.5449 ( 972 PWs) bands (ev): -36.1318 -36.1318 -15.5093 -15.5093 -13.8918 -13.8918 -13.5788 -13.5788 6.9916 6.9916 7.2419 7.2419 10.2947 10.2947 15.7597 15.7597 16.4347 16.4347 16.5668 16.5668 20.6262 20.6262 k = 0.0000 0.0000 0.5553 ( 976 PWs) bands (ev): -36.1306 -36.1306 -15.5139 -15.5139 -13.8978 -13.8978 -13.5813 -13.5813 6.9609 6.9609 7.3400 7.3400 10.2091 10.2091 15.8377 15.8377 16.5321 16.5321 16.6013 16.6013 20.4948 20.4948 k = 0.0000 0.0000 0.5658 ( 976 PWs) bands (ev): -36.1294 -36.1294 -15.5181 -15.5181 -13.9033 -13.9033 -13.5836 -13.5836 6.9328 6.9328 7.4348 7.4348 10.1263 10.1263 15.9134 15.9134 16.5742 16.5742 16.6866 16.6866 20.3702 20.3702 k = 0.0000 0.0000 0.5763 ( 976 PWs) bands (ev): -36.1283 -36.1283 -15.5220 -15.5220 -13.9083 -13.9083 -13.5856 -13.5856 6.9075 6.9075 7.5260 7.5260 10.0467 10.0467 15.9861 15.9861 16.5917 16.5917 16.7912 16.7912 20.2530 20.2530 k = 0.0000 0.0000 0.5868 ( 972 PWs) bands (ev): -36.1273 -36.1273 -15.5255 -15.5255 -13.9128 -13.9128 -13.5875 -13.5875 6.8848 6.8848 7.6127 7.6127 9.9708 9.9708 16.0550 16.0550 16.6041 16.6041 16.8944 16.8944 20.1442 20.1442 k = 0.0000 0.0000 0.5972 ( 974 PWs) bands (ev): -36.1264 -36.1264 -15.5285 -15.5285 -13.9168 -13.9168 -13.5891 -13.5891 6.8648 6.8648 7.6941 7.6941 9.8994 9.8994 16.1190 16.1190 16.6142 16.6142 16.9922 16.9922 20.0446 20.0446 k = 0.0000 0.0000 0.6077 ( 974 PWs) bands (ev): -36.1256 -36.1256 -15.5312 -15.5312 -13.9202 -13.9202 -13.5906 -13.5906 6.8474 6.8474 7.7691 7.7691 9.8334 9.8334 16.1775 16.1775 16.6225 16.6225 17.0826 17.0826 19.9551 19.9551 k = 0.0000 0.0000 0.6182 ( 974 PWs) bands (ev): -36.1250 -36.1250 -15.5335 -15.5335 -13.9232 -13.9232 -13.5918 -13.5918 6.8327 6.8327 7.8365 7.8365 9.7739 9.7739 16.2292 16.2292 16.6294 16.6294 17.1637 17.1637 19.8770 19.8770 k = 0.0000 0.0000 0.6287 ( 970 PWs) bands (ev): -36.1244 -36.1244 -15.5354 -15.5354 -13.9256 -13.9256 -13.5928 -13.5928 6.8207 6.8207 7.8948 7.8948 9.7221 9.7221 16.2734 16.2734 16.6349 16.6349 17.2337 17.2337 19.8112 19.8112 k = 0.0000 0.0000 0.6392 ( 974 PWs) bands (ev): -36.1241 -36.1241 -15.5369 -15.5369 -13.9274 -13.9274 -13.5936 -13.5936 6.8114 6.8114 7.9424 7.9424 9.6796 9.6796 16.3088 16.3088 16.6392 16.6392 17.2906 17.2906 19.7587 19.7587 k = 0.0000 0.0000 0.6496 ( 978 PWs) bands (ev): -36.1238 -36.1238 -15.5379 -15.5379 -13.9288 -13.9288 -13.5941 -13.5941 6.8046 6.8046 7.9780 7.9780 9.6478 9.6478 16.3348 16.3348 16.6423 16.6423 17.3328 17.3328 19.7205 19.7205 k = 0.0000 0.0000 0.6601 ( 978 PWs) bands (ev): -36.1236 -36.1236 -15.5386 -15.5386 -13.9296 -13.9296 -13.5945 -13.5945 6.8006 6.8006 8.0000 8.0000 9.6281 9.6281 16.3507 16.3507 16.6441 16.6441 17.3587 17.3587 19.6972 19.6972 k = 0.0000 0.0000 0.6706 ( 978 PWs) bands (ev): -36.1236 -36.1236 -15.5388 -15.5388 -13.9299 -13.9299 -13.5946 -13.5946 6.7993 6.7993 8.0074 8.0074 9.6215 9.6215 16.3560 16.3560 16.6447 16.6447 17.3674 17.3674 19.6894 19.6894 k = 0.0000 0.0000 0.6706 ( 978 PWs) bands (ev): -36.1236 -36.1236 -15.5388 -15.5388 -13.9299 -13.9299 -13.5946 -13.5946 6.7993 6.7993 8.0074 8.0074 9.6215 9.6215 16.3560 16.3560 16.6447 16.6447 17.3674 17.3674 19.6894 19.6894 k =-0.0078 0.0070 0.6706 ( 978 PWs) bands (ev): -36.1236 -36.1236 -15.5388 -15.5388 -13.9298 -13.9298 -13.5948 -13.5948 6.8005 6.8005 8.0058 8.0058 9.6233 9.6233 16.3581 16.3581 16.6352 16.6352 17.3671 17.3671 19.6952 19.6952 k =-0.0156 0.0140 0.6706 ( 978 PWs) bands (ev): -36.1235 -36.1235 -15.5387 -15.5387 -13.9297 -13.9297 -13.5953 -13.5953 6.8043 6.8043 8.0009 8.0009 9.6288 9.6288 16.3642 16.3642 16.6072 16.6072 17.3662 17.3662 19.7119 19.7119 k =-0.0235 0.0210 0.6706 ( 978 PWs) bands (ev): -36.1234 -36.1234 -15.5387 -15.5387 -13.9296 -13.9296 -13.5963 -13.5963 6.8105 6.8105 7.9928 7.9928 9.6379 9.6379 16.3739 16.3739 16.5619 16.5619 17.3647 17.3647 19.7384 19.7384 k =-0.0313 0.0280 0.6706 ( 978 PWs) bands (ev): -36.1233 -36.1233 -15.5386 -15.5386 -13.9294 -13.9294 -13.5975 -13.5975 6.8191 6.8191 7.9815 7.9815 9.6507 9.6507 16.3860 16.3860 16.5024 16.5024 17.3626 17.3626 19.7725 19.7725 k =-0.0391 0.0350 0.6706 ( 974 PWs) bands (ev): -36.1231 -36.1231 -15.5385 -15.5385 -13.9291 -13.9291 -13.5992 -13.5992 6.8302 6.8302 7.9671 7.9671 9.6670 9.6670 16.3866 16.3866 16.4441 16.4441 17.3600 17.3600 19.8119 19.8119 k =-0.0469 0.0420 0.6706 ( 974 PWs) bands (ev): -36.1229 -36.1229 -15.5384 -15.5384 -13.9288 -13.9288 -13.6012 -13.6012 6.8438 6.8438 7.9496 7.9496 9.6868 9.6868 16.3213 16.3213 16.4433 16.4433 17.3569 17.3569 19.8540 19.8540 k =-0.0548 0.0490 0.6706 ( 972 PWs) bands (ev): -36.1227 -36.1227 -15.5383 -15.5383 -13.9284 -13.9284 -13.6035 -13.6035 6.8597 6.8597 7.9292 7.9292 9.7101 9.7101 16.2252 16.2252 16.4670 16.4670 17.3533 17.3533 19.8963 19.8963 k =-0.0626 0.0559 0.6706 ( 972 PWs) bands (ev): -36.1224 -36.1224 -15.5382 -15.5382 -13.9280 -13.9280 -13.6062 -13.6062 6.8780 6.8780 7.9059 7.9059 9.7368 9.7368 16.1181 16.1181 16.4971 16.4971 17.3493 17.3493 19.9366 19.9366 k =-0.0704 0.0629 0.6706 ( 968 PWs) bands (ev): -36.1221 -36.1221 -15.5381 -15.5381 -13.9275 -13.9275 -13.6092 -13.6092 6.8987 6.8987 7.8799 7.8799 9.7667 9.7667 16.0036 16.0036 16.5316 16.5316 17.3447 17.3447 19.9732 19.9732 k =-0.0782 0.0699 0.6706 ( 972 PWs) bands (ev): -36.1218 -36.1218 -15.5380 -15.5380 -13.9269 -13.9269 -13.6126 -13.6126 6.9217 6.9217 7.8511 7.8511 9.7998 9.7998 15.8835 15.8835 16.5699 16.5699 17.3398 17.3398 20.0048 20.0048 k =-0.0861 0.0769 0.6706 ( 976 PWs) bands (ev): -36.1215 -36.1215 -15.5379 -15.5379 -13.9263 -13.9263 -13.6162 -13.6162 6.9469 6.9469 7.8199 7.8199 9.8359 9.8359 15.7595 15.7595 16.6118 16.6118 17.3344 17.3344 20.0293 20.0293 k =-0.0939 0.0839 0.6706 ( 976 PWs) bands (ev): -36.1211 -36.1211 -15.5378 -15.5378 -13.9256 -13.9256 -13.6201 -13.6201 6.9744 6.9744 7.7863 7.7863 9.8749 9.8749 15.6328 15.6328 16.6570 16.6570 17.3285 17.3285 20.0338 20.0338 k =-0.1017 0.0909 0.6706 ( 976 PWs) bands (ev): -36.1207 -36.1207 -15.5377 -15.5377 -13.9248 -13.9248 -13.6243 -13.6243 7.0040 7.0040 7.7504 7.7504 9.9165 9.9165 15.5046 15.5046 16.7055 16.7055 17.3223 17.3223 19.9703 19.9703 k =-0.1095 0.0979 0.6706 ( 980 PWs) bands (ev): -36.1203 -36.1203 -15.5376 -15.5376 -13.9239 -13.9239 -13.6288 -13.6288 7.0357 7.0357 7.7125 7.7125 9.9606 9.9606 15.3758 15.3758 16.7568 16.7568 17.3157 17.3157 19.8854 19.8854 k =-0.1174 0.1049 0.6706 ( 980 PWs) bands (ev): -36.1199 -36.1199 -15.5376 -15.5376 -13.9230 -13.9230 -13.6334 -13.6334 7.0695 7.0695 7.6727 7.6727 10.0070 10.0070 15.2473 15.2473 16.8109 16.8109 17.3088 17.3088 19.7979 19.7979 k =-0.1252 0.1119 0.6706 ( 980 PWs) bands (ev): -36.1194 -36.1194 -15.5375 -15.5375 -13.9220 -13.9220 -13.6384 -13.6384 7.1052 7.1052 7.6312 7.6312 10.0553 10.0553 15.1200 15.1200 16.8675 16.8675 17.3016 17.3016 19.7096 19.7096 k =-0.1330 0.1189 0.6706 ( 988 PWs) bands (ev): -36.1190 -36.1190 -15.5376 -15.5376 -13.9210 -13.9210 -13.6435 -13.6435 7.1427 7.1427 7.5881 7.5881 10.1052 10.1052 14.9946 14.9946 16.9263 16.9263 17.2941 17.2941 19.6210 19.6210 k =-0.1408 0.1259 0.6706 ( 980 PWs) bands (ev): -36.1183 -36.1183 -15.5376 -15.5376 -13.9198 -13.9198 -13.6487 -13.6487 7.1820 7.1820 7.5438 7.5438 10.1564 10.1564 14.8720 14.8720 16.9871 16.9871 17.2867 17.2867 19.5325 19.5325 k =-0.1487 0.1329 0.6706 ( 984 PWs) bands (ev): -36.1178 -36.1178 -15.5377 -15.5377 -13.9187 -13.9187 -13.6542 -13.6542 7.2226 7.2226 7.4986 7.4986 10.2086 10.2086 14.7529 14.7529 17.0492 17.0492 17.2794 17.2794 19.4442 19.4442 k =-0.1565 0.1399 0.6706 ( 984 PWs) bands (ev): -36.1172 -36.1172 -15.5378 -15.5378 -13.9174 -13.9174 -13.6597 -13.6597 7.2637 7.2637 7.4535 7.4535 10.2611 10.2611 14.6380 14.6380 17.1118 17.1118 17.2730 17.2730 19.3563 19.3563 k =-0.1643 0.1469 0.6706 ( 984 PWs) bands (ev): -36.1167 -36.1167 -15.5380 -15.5380 -13.9161 -13.9161 -13.6654 -13.6654 7.3020 7.3020 7.4118 7.4118 10.3136 10.3136 14.5282 14.5282 17.1719 17.1719 17.2705 17.2705 19.2688 19.2688 k =-0.1721 0.1539 0.6706 ( 984 PWs) bands (ev): -36.1160 -36.1160 -15.5382 -15.5382 -13.9148 -13.9148 -13.6711 -13.6711 7.3175 7.3175 7.3936 7.3936 10.3654 10.3654 14.4242 14.4242 17.2151 17.2151 17.2860 17.2860 19.1820 19.1820 k =-0.1800 0.1608 0.6706 ( 984 PWs) bands (ev): -36.1154 -36.1154 -15.5385 -15.5385 -13.9134 -13.9134 -13.6769 -13.6769 7.2864 7.2864 7.4228 7.4228 10.4158 10.4158 14.3268 14.3268 17.2241 17.2241 17.3364 17.3364 19.0958 19.0958 k =-0.1878 0.1678 0.6706 ( 976 PWs) bands (ev): -36.1147 -36.1147 -15.5388 -15.5388 -13.9120 -13.9120 -13.6827 -13.6827 7.2403 7.2403 7.4680 7.4680 10.4642 10.4642 14.2371 14.2371 17.2195 17.2195 17.4011 17.4011 19.0104 19.0104 k =-0.1956 0.1748 0.6706 ( 980 PWs) bands (ev): -36.1141 -36.1141 -15.5393 -15.5393 -13.9106 -13.9106 -13.6885 -13.6885 7.1908 7.1908 7.5172 7.5172 10.5098 10.5098 14.1557 14.1557 17.2116 17.2116 17.4696 17.4696 18.9257 18.9257 k =-0.2034 0.1818 0.6706 ( 980 PWs) bands (ev): -36.1134 -36.1134 -15.5397 -15.5397 -13.9091 -13.9091 -13.6943 -13.6943 7.1401 7.1401 7.5686 7.5686 10.5518 10.5518 14.0837 14.0837 17.2025 17.2025 17.5396 17.5396 18.8420 18.8420 k =-0.2113 0.1888 0.6706 ( 980 PWs) bands (ev): -36.1127 -36.1127 -15.5403 -15.5403 -13.9077 -13.9077 -13.7000 -13.7000 7.0888 7.0888 7.6216 7.6216 10.5893 10.5893 14.0220 14.0220 17.1928 17.1928 17.6102 17.6102 18.7592 18.7592 k =-0.2191 0.1958 0.6706 ( 980 PWs) bands (ev): -36.1120 -36.1120 -15.5409 -15.5409 -13.9064 -13.9064 -13.7056 -13.7056 7.0372 7.0372 7.6757 7.6757 10.6216 10.6216 13.9714 13.9714 17.1827 17.1827 17.6811 17.6811 18.6775 18.6775 k =-0.2269 0.2028 0.6706 ( 984 PWs) bands (ev): -36.1114 -36.1114 -15.5415 -15.5415 -13.9051 -13.9051 -13.7110 -13.7110 6.9854 6.9854 7.7310 7.7310 10.6478 10.6478 13.9328 13.9328 17.1724 17.1724 17.7519 17.7519 18.5968 18.5968 k =-0.2347 0.2098 0.6706 ( 984 PWs) bands (ev): -36.1107 -36.1107 -15.5423 -15.5423 -13.9039 -13.9039 -13.7163 -13.7163 6.9338 6.9338 7.7871 7.7871 10.6673 10.6673 13.9068 13.9068 17.1620 17.1620 17.8223 17.8223 18.5172 18.5172 k =-0.2426 0.2168 0.6706 ( 976 PWs) bands (ev): -36.1099 -36.1099 -15.5431 -15.5431 -13.9028 -13.9028 -13.7213 -13.7213 6.8824 6.8824 7.8441 7.8441 10.6797 10.6797 13.8940 13.8940 17.1514 17.1514 17.8920 17.8920 18.4391 18.4391 k =-0.2504 0.2238 0.6706 ( 976 PWs) bands (ev): -36.1092 -36.1092 -15.5439 -15.5439 -13.9019 -13.9019 -13.7261 -13.7261 6.8314 6.8314 7.9016 7.9016 10.6846 10.6846 13.8946 13.8946 17.1408 17.1408 17.9607 17.9607 18.3623 18.3623 k =-0.2582 0.2308 0.6706 ( 976 PWs) bands (ev): -36.1085 -36.1085 -15.5448 -15.5448 -13.9011 -13.9011 -13.7306 -13.7306 6.7808 6.7808 7.9596 7.9596 10.6820 10.6820 13.9087 13.9087 17.1302 17.1302 18.0277 18.0277 18.2874 18.2874 k =-0.2660 0.2378 0.6706 ( 978 PWs) bands (ev): -36.1078 -36.1078 -15.5458 -15.5458 -13.9005 -13.9005 -13.7348 -13.7348 6.7308 6.7308 8.0180 8.0180 10.6721 10.6721 13.9361 13.9361 17.1196 17.1196 18.0907 18.0907 18.2167 18.2167 k =-0.2739 0.2448 0.6706 ( 980 PWs) bands (ev): -36.1072 -36.1072 -15.5469 -15.5469 -13.9001 -13.9001 -13.7386 -13.7386 6.6815 6.6815 8.0765 8.0765 10.6551 10.6551 13.9764 13.9764 17.1090 17.1090 18.1168 18.1168 18.1828 18.1828 k =-0.2817 0.2518 0.6706 ( 984 PWs) bands (ev): -36.1065 -36.1065 -15.5479 -15.5479 -13.9000 -13.9000 -13.7420 -13.7420 6.6329 6.6329 8.1352 8.1352 10.6317 10.6317 14.0289 14.0289 17.0984 17.0984 18.0585 18.0585 18.2332 18.2332 k =-0.2895 0.2587 0.6706 ( 984 PWs) bands (ev): -36.1059 -36.1059 -15.5491 -15.5491 -13.9002 -13.9002 -13.7449 -13.7449 6.5853 6.5853 8.1939 8.1939 10.6026 10.6026 14.0929 14.0929 17.0880 17.0880 17.9903 17.9903 18.2931 18.2931 k =-0.2973 0.2657 0.6706 ( 982 PWs) bands (ev): -36.1052 -36.1052 -15.5502 -15.5502 -13.9006 -13.9006 -13.7475 -13.7475 6.5386 6.5386 8.2523 8.2523 10.5686 10.5686 14.1675 14.1675 17.0777 17.0777 17.9222 17.9222 18.3525 18.3525 k =-0.3052 0.2727 0.6706 ( 982 PWs) bands (ev): -36.1045 -36.1045 -15.5514 -15.5514 -13.9013 -13.9013 -13.7496 -13.7496 6.4930 6.4930 8.3104 8.3104 10.5303 10.5303 14.2518 14.2518 17.0674 17.0674 17.8554 17.8554 18.4103 18.4103 k =-0.3130 0.2797 0.6706 ( 982 PWs) bands (ev): -36.1039 -36.1039 -15.5527 -15.5527 -13.9023 -13.9023 -13.7513 -13.7513 6.4486 6.4486 8.3680 8.3680 10.4887 10.4887 14.3448 14.3448 17.0574 17.0574 17.7901 17.7901 18.4659 18.4659 k =-0.3130 0.2797 0.6706 ( 982 PWs) bands (ev): -36.1039 -36.1039 -15.5527 -15.5527 -13.9023 -13.9023 -13.7513 -13.7513 6.4486 6.4486 8.3680 8.3680 10.4887 10.4887 14.3448 14.3448 17.0574 17.0574 17.7901 17.7901 18.4659 18.4659 k =-0.3185 0.2846 0.6632 ( 983 PWs) bands (ev): -36.1034 -36.1034 -15.5535 -15.5535 -13.9031 -13.9031 -13.7521 -13.7521 6.4179 6.4179 8.4079 8.4079 10.4586 10.4586 14.4153 14.4153 17.0426 17.0426 17.7535 17.7535 18.4923 18.4923 k =-0.3240 0.2896 0.6558 ( 979 PWs) bands (ev): -36.1030 -36.1030 -15.5543 -15.5543 -13.9040 -13.9040 -13.7527 -13.7527 6.3880 6.3880 8.4471 8.4471 10.4290 10.4290 14.4899 14.4899 17.0128 17.0128 17.7336 17.7336 18.4933 18.4933 k =-0.3295 0.2945 0.6485 ( 978 PWs) bands (ev): -36.1026 -36.1026 -15.5550 -15.5550 -13.9049 -13.9049 -13.7530 -13.7530 6.3588 6.3588 8.4853 8.4853 10.4001 10.4001 14.5681 14.5681 16.9707 16.9707 17.7278 17.7278 18.4688 18.4688 k =-0.3350 0.2994 0.6411 ( 978 PWs) bands (ev): -36.1023 -36.1023 -15.5557 -15.5557 -13.9059 -13.9059 -13.7531 -13.7531 6.3307 6.3307 8.5222 8.5222 10.3722 10.3722 14.6492 14.6492 16.9202 16.9202 17.7326 17.7326 18.4219 18.4219 k =-0.3405 0.3043 0.6337 ( 978 PWs) bands (ev): -36.1020 -36.1020 -15.5563 -15.5563 -13.9068 -13.9068 -13.7531 -13.7531 6.3038 6.3038 8.5577 8.5577 10.3456 10.3456 14.7325 14.7325 16.8651 16.8651 17.7444 17.7444 18.3577 18.3577 k =-0.3460 0.3092 0.6263 ( 978 PWs) bands (ev): -36.1017 -36.1017 -15.5569 -15.5569 -13.9078 -13.9078 -13.7528 -13.7528 6.2784 6.2784 8.5914 8.5914 10.3203 10.3203 14.8172 14.8172 16.8082 16.8082 17.7604 17.7604 18.2813 18.2813 k =-0.3515 0.3141 0.6189 ( 978 PWs) bands (ev): -36.1014 -36.1014 -15.5574 -15.5574 -13.9088 -13.9088 -13.7524 -13.7524 6.2546 6.2546 8.6231 8.6231 10.2967 10.2967 14.9025 14.9025 16.7519 16.7519 17.7786 17.7786 18.1971 18.1971 k =-0.3570 0.3191 0.6116 ( 974 PWs) bands (ev): -36.1012 -36.1012 -15.5578 -15.5578 -13.9097 -13.9097 -13.7520 -13.7520 6.2326 6.2326 8.6527 8.6527 10.2749 10.2749 14.9874 14.9874 16.6979 16.6979 17.7973 17.7973 18.1089 18.1089 k =-0.3625 0.3240 0.6042 ( 974 PWs) bands (ev): -36.1010 -36.1010 -15.5582 -15.5582 -13.9106 -13.9106 -13.7515 -13.7515 6.2125 6.2125 8.6798 8.6798 10.2550 10.2550 15.0708 15.0708 16.6474 16.6474 17.8155 17.8155 18.0198 18.0198 k =-0.3680 0.3289 0.5968 ( 974 PWs) bands (ev): -36.1008 -36.1008 -15.5586 -15.5586 -13.9114 -13.9114 -13.7510 -13.7510 6.1944 6.1944 8.7043 8.7043 10.2371 10.2371 15.1512 15.1512 16.6012 16.6012 17.8316 17.8316 17.9332 17.9332 k =-0.3735 0.3338 0.5894 ( 976 PWs) bands (ev): -36.1007 -36.1007 -15.5589 -15.5589 -13.9121 -13.9121 -13.7505 -13.7505 6.1785 6.1785 8.7260 8.7260 10.2214 10.2214 15.2272 15.2272 16.5600 16.5600 17.8314 17.8314 17.8654 17.8654 k =-0.3790 0.3387 0.5821 ( 976 PWs) bands (ev): -36.1006 -36.1006 -15.5592 -15.5592 -13.9127 -13.9127 -13.7500 -13.7500 6.1649 6.1649 8.7446 8.7446 10.2080 10.2080 15.2970 15.2970 16.5245 16.5245 17.7660 17.7660 17.8673 17.8673 k =-0.3845 0.3436 0.5747 ( 975 PWs) bands (ev): -36.1005 -36.1005 -15.5594 -15.5594 -13.9133 -13.9133 -13.7496 -13.7496 6.1537 6.1537 8.7601 8.7601 10.1970 10.1970 15.3586 15.3586 16.4950 16.4950 17.6989 17.6989 17.8778 17.8778 k =-0.3900 0.3485 0.5673 ( 977 PWs) bands (ev): -36.1004 -36.1004 -15.5596 -15.5596 -13.9137 -13.9137 -13.7493 -13.7493 6.1449 6.1449 8.7723 8.7723 10.1883 10.1883 15.4097 15.4097 16.4718 16.4718 17.6425 17.6425 17.8867 17.8867 k =-0.3955 0.3535 0.5599 ( 979 PWs) bands (ev): -36.1004 -36.1004 -15.5597 -15.5597 -13.9140 -13.9140 -13.7490 -13.7490 6.1385 6.1385 8.7811 8.7811 10.1821 10.1821 15.4481 15.4481 16.4550 16.4550 17.6000 17.6000 17.8933 17.8933 k =-0.4010 0.3584 0.5526 ( 981 PWs) bands (ev): -36.1004 -36.1004 -15.5598 -15.5598 -13.9142 -13.9142 -13.7489 -13.7489 6.1347 6.1347 8.7863 8.7863 10.1783 10.1783 15.4721 15.4721 16.4449 16.4449 17.5736 17.5736 17.8973 17.8973 k =-0.4065 0.3633 0.5452 ( 983 PWs) bands (ev): -36.1004 -36.1004 -15.5598 -15.5598 -13.9142 -13.9142 -13.7489 -13.7489 6.1334 6.1334 8.7881 8.7881 10.1771 10.1771 15.4801 15.4801 16.4416 16.4416 17.5646 17.5646 17.8986 17.8986 k =-0.4065 0.3633 0.5452 ( 983 PWs) bands (ev): -36.1004 -36.1004 -15.5598 -15.5598 -13.9142 -13.9142 -13.7489 -13.7489 6.1334 6.1334 8.7881 8.7881 10.1771 10.1771 15.4801 15.4801 16.4416 16.4416 17.5646 17.5646 17.8986 17.8986 k =-0.4009 0.3583 0.5377 ( 979 PWs) bands (ev): -36.1010 -36.1010 -15.5581 -15.5581 -13.9114 -13.9114 -13.7488 -13.7488 6.1573 6.1573 8.7481 8.7481 10.2286 10.2286 15.3852 15.3852 16.3862 16.3862 17.4602 17.4602 18.0039 18.0039 k =-0.3954 0.3533 0.5302 ( 979 PWs) bands (ev): -36.1018 -36.1018 -15.5562 -15.5562 -13.9087 -13.9087 -13.7484 -13.7484 6.1809 6.1809 8.7077 8.7077 10.2822 10.2822 15.2922 15.2922 16.3285 16.3285 17.3600 17.3600 18.1126 18.1126 k =-0.3898 0.3484 0.5228 ( 975 PWs) bands (ev): -36.1025 -36.1025 -15.5543 -15.5543 -13.9059 -13.9059 -13.7477 -13.7477 6.2040 6.2040 8.6674 8.6674 10.3375 10.3375 15.2012 15.2012 16.2686 16.2686 17.2650 17.2650 18.2244 18.2244 k =-0.3842 0.3434 0.5153 ( 971 PWs) bands (ev): -36.1033 -36.1033 -15.5523 -15.5523 -13.9031 -13.9031 -13.7465 -13.7465 6.2264 6.2264 8.6272 8.6272 10.3944 10.3944 15.1124 15.1124 16.2067 16.2067 17.1757 17.1757 18.3387 18.3387 k =-0.3787 0.3384 0.5078 ( 971 PWs) bands (ev): -36.1042 -36.1042 -15.5501 -15.5501 -13.9003 -13.9003 -13.7450 -13.7450 6.2477 6.2477 8.5874 8.5874 10.4527 10.4527 15.0260 15.0260 16.1429 16.1429 17.0926 17.0926 18.4552 18.4552 k =-0.3731 0.3334 0.5004 ( 971 PWs) bands (ev): -36.1051 -36.1051 -15.5478 -15.5478 -13.8975 -13.8975 -13.7431 -13.7431 6.2677 6.2677 8.5482 8.5482 10.5122 10.5122 14.9419 14.9419 16.0773 16.0773 17.0163 17.0163 18.5734 18.5734 k =-0.3675 0.3285 0.4929 ( 975 PWs) bands (ev): -36.1062 -36.1062 -15.5454 -15.5454 -13.8947 -13.8947 -13.7407 -13.7407 6.2862 6.2862 8.5098 8.5098 10.5727 10.5727 14.8604 14.8604 16.0100 16.0100 16.9471 16.9471 18.6927 18.6927 k =-0.3619 0.3235 0.4854 ( 975 PWs) bands (ev): -36.1072 -36.1072 -15.5429 -15.5429 -13.8919 -13.8919 -13.7379 -13.7379 6.3028 6.3028 8.4723 8.4723 10.6339 10.6339 14.7816 14.7816 15.9413 15.9413 16.8855 16.8855 18.8129 18.8129 k =-0.3564 0.3185 0.4780 ( 975 PWs) bands (ev): -36.1084 -36.1084 -15.5403 -15.5403 -13.8890 -13.8890 -13.7346 -13.7346 6.3173 6.3173 8.4360 8.4360 10.6957 10.6957 14.7054 14.7054 15.8712 15.8712 16.8317 16.8317 18.9332 18.9332 k =-0.3508 0.3135 0.4705 ( 987 PWs) bands (ev): -36.1097 -36.1097 -15.5375 -15.5375 -13.8862 -13.8862 -13.7310 -13.7310 6.3293 6.3293 8.4010 8.4010 10.7579 10.7579 14.6319 14.6319 15.7998 15.7998 16.7859 16.7859 19.0531 19.0531 k =-0.3452 0.3086 0.4630 ( 983 PWs) bands (ev): -36.1109 -36.1109 -15.5345 -15.5345 -13.8833 -13.8833 -13.7269 -13.7269 6.3387 6.3387 8.3675 8.3675 10.8204 10.8204 14.5613 14.5613 15.7274 15.7274 16.7485 16.7485 19.1721 19.1721 k =-0.3397 0.3036 0.4556 ( 983 PWs) bands (ev): -36.1122 -36.1122 -15.5315 -15.5315 -13.8802 -13.8802 -13.7223 -13.7223 6.3453 6.3453 8.3356 8.3356 10.8829 10.8829 14.4936 14.4936 15.6539 15.6539 16.7194 16.7194 19.2894 19.2894 k =-0.3341 0.2986 0.4481 ( 979 PWs) bands (ev): -36.1135 -36.1135 -15.5282 -15.5282 -13.8771 -13.8771 -13.7174 -13.7174 6.3487 6.3487 8.3054 8.3054 10.9454 10.9454 14.4288 14.4288 15.5796 15.5796 16.6986 16.6986 19.4043 19.4043 k =-0.3285 0.2936 0.4406 ( 979 PWs) bands (ev): -36.1149 -36.1149 -15.5249 -15.5249 -13.8738 -13.8738 -13.7122 -13.7122 6.3487 6.3487 8.2772 8.2772 11.0078 11.0078 14.3669 14.3669 15.5046 15.5046 16.6858 16.6858 19.5158 19.5158 k =-0.3230 0.2886 0.4332 ( 983 PWs) bands (ev): -36.1164 -36.1164 -15.5213 -15.5213 -13.8704 -13.8704 -13.7066 -13.7066 6.3451 6.3451 8.2509 8.2509 11.0700 11.0700 14.3079 14.3079 15.4289 15.4289 16.6806 16.6806 19.6231 19.6231 k =-0.3174 0.2837 0.4257 ( 983 PWs) bands (ev): -36.1179 -36.1179 -15.5176 -15.5176 -13.8667 -13.8667 -13.7007 -13.7007 6.3378 6.3378 8.2268 8.2268 11.1321 11.1321 14.2520 14.2520 15.3527 15.3527 16.6826 16.6826 19.7253 19.7253 k =-0.3118 0.2787 0.4182 ( 979 PWs) bands (ev): -36.1195 -36.1195 -15.5137 -15.5137 -13.8629 -13.8629 -13.6945 -13.6945 6.3265 6.3265 8.2050 8.2050 11.1941 11.1941 14.1991 14.1991 15.2761 15.2761 16.6911 16.6911 19.8212 19.8212 k =-0.3063 0.2737 0.4108 ( 977 PWs) bands (ev): -36.1211 -36.1211 -15.5096 -15.5096 -13.8588 -13.8588 -13.6880 -13.6880 6.3112 6.3112 8.1855 8.1855 11.2561 11.2561 14.1493 14.1493 15.1992 15.1992 16.7051 16.7051 19.9095 19.9095 k =-0.3007 0.2687 0.4033 ( 971 PWs) bands (ev): -36.1228 -36.1228 -15.5053 -15.5053 -13.8544 -13.8544 -13.6813 -13.6813 6.2917 6.2917 8.1685 8.1685 11.3180 11.3180 14.1025 14.1025 15.1222 15.1222 16.7235 16.7235 19.9889 19.9889 k =-0.2951 0.2638 0.3958 ( 973 PWs) bands (ev): -36.1246 -36.1246 -15.5008 -15.5008 -13.8498 -13.8498 -13.6744 -13.6744 6.2679 6.2679 8.1540 8.1540 11.3801 11.3801 14.0587 14.0587 15.0451 15.0451 16.7448 16.7448 20.0574 20.0574 k =-0.2896 0.2588 0.3883 ( 973 PWs) bands (ev): -36.1264 -36.1264 -15.4962 -15.4962 -13.8448 -13.8448 -13.6673 -13.6673 6.2399 6.2399 8.1422 8.1422 11.4424 11.4424 14.0181 14.0181 14.9680 14.9680 16.7676 16.7676 20.1074 20.1074 k =-0.2840 0.2538 0.3809 ( 981 PWs) bands (ev): -36.1284 -36.1284 -15.4913 -15.4913 -13.8396 -13.8396 -13.6600 -13.6600 6.2076 6.2076 8.1331 8.1331 11.5051 11.5051 13.9804 13.9804 14.8910 14.8910 16.7899 16.7899 20.0708 20.0708 k =-0.2784 0.2488 0.3734 ( 981 PWs) bands (ev): -36.1303 -36.1303 -15.4862 -15.4862 -13.8340 -13.8340 -13.6527 -13.6527 6.1711 6.1711 8.1268 8.1268 11.5684 11.5684 13.9459 13.9459 14.8143 14.8143 16.8098 16.8098 20.0213 20.0213 k =-0.2729 0.2439 0.3659 ( 977 PWs) bands (ev): -36.1323 -36.1323 -15.4809 -15.4809 -13.8281 -13.8281 -13.6452 -13.6452 6.1305 6.1305 8.1235 8.1235 11.6323 11.6323 13.9144 13.9144 14.7379 14.7379 16.8255 16.8255 19.9855 19.9855 k =-0.2673 0.2389 0.3585 ( 973 PWs) bands (ev): -36.1343 -36.1343 -15.4755 -15.4755 -13.8218 -13.8218 -13.6376 -13.6376 6.0857 6.0857 8.1231 8.1231 11.6970 11.6970 13.8860 13.8860 14.6619 14.6619 16.8348 16.8348 19.9658 19.9658 k =-0.2617 0.2339 0.3510 ( 965 PWs) bands (ev): -36.1363 -36.1363 -15.4698 -15.4698 -13.8152 -13.8152 -13.6299 -13.6299 6.0371 6.0371 8.1257 8.1257 11.7626 11.7626 13.8606 13.8606 14.5865 14.5865 16.8364 16.8364 19.9637 19.9637 k =-0.2561 0.2289 0.3435 ( 965 PWs) bands (ev): -36.1384 -36.1384 -15.4639 -15.4639 -13.8083 -13.8083 -13.6222 -13.6222 5.9846 5.9846 8.1314 8.1314 11.8292 11.8292 13.8382 13.8382 14.5115 14.5115 16.8287 16.8287 19.9801 19.9801 k =-0.2506 0.2239 0.3361 ( 965 PWs) bands (ev): -36.1406 -36.1406 -15.4578 -15.4578 -13.8010 -13.8010 -13.6145 -13.6145 5.9286 5.9286 8.1403 8.1403 11.8967 11.8967 13.8188 13.8188 14.4373 14.4373 16.8110 16.8110 20.0155 20.0155 k =-0.2450 0.2190 0.3286 ( 965 PWs) bands (ev): -36.1428 -36.1428 -15.4515 -15.4515 -13.7933 -13.7933 -13.6067 -13.6067 5.8691 5.8691 8.1523 8.1523 11.9653 11.9653 13.8024 13.8024 14.3638 14.3638 16.7831 16.7831 20.0287 20.0287 k =-0.2394 0.2140 0.3211 ( 965 PWs) bands (ev): -36.1451 -36.1451 -15.4451 -15.4451 -13.7853 -13.7853 -13.5989 -13.5989 5.8065 5.8065 8.1676 8.1676 12.0349 12.0349 13.7889 13.7889 14.2911 14.2911 16.7453 16.7453 19.9428 19.9428 k =-0.2339 0.2090 0.3137 ( 971 PWs) bands (ev): -36.1475 -36.1475 -15.4384 -15.4384 -13.7770 -13.7770 -13.5912 -13.5912 5.7409 5.7409 8.1861 8.1861 12.1054 12.1054 13.7782 13.7782 14.2193 14.2193 16.6982 16.6982 19.8419 19.8419 k =-0.2283 0.2040 0.3062 ( 975 PWs) bands (ev): -36.1499 -36.1499 -15.4316 -15.4316 -13.7684 -13.7684 -13.5835 -13.5835 5.6725 5.6725 8.2080 8.2080 12.1768 12.1768 13.7704 13.7704 14.1485 14.1485 16.6430 16.6430 19.7271 19.7271 k =-0.2227 0.1991 0.2987 ( 975 PWs) bands (ev): -36.1523 -36.1523 -15.4246 -15.4246 -13.7594 -13.7594 -13.5758 -13.5758 5.6017 5.6017 8.2333 8.2333 12.2490 12.2490 13.7653 13.7653 14.0788 14.0788 16.5809 16.5809 19.6000 19.6000 k =-0.2172 0.1941 0.2913 ( 977 PWs) bands (ev): -36.1547 -36.1547 -15.4175 -15.4175 -13.7502 -13.7502 -13.5682 -13.5682 5.5287 5.5287 8.2620 8.2620 12.3219 12.3219 13.7628 13.7628 14.0103 14.0103 16.5131 16.5131 19.4618 19.4618 k =-0.2116 0.1891 0.2838 ( 975 PWs) bands (ev): -36.1571 -36.1571 -15.4102 -15.4102 -13.7406 -13.7406 -13.5606 -13.5606 5.4538 5.4538 8.2942 8.2942 12.3952 12.3952 13.7627 13.7627 13.9434 13.9434 16.4409 16.4409 19.3139 19.3139 k =-0.2060 0.1841 0.2763 ( 975 PWs) bands (ev): -36.1596 -36.1596 -15.4028 -15.4028 -13.7308 -13.7308 -13.5532 -13.5532 5.3772 5.3772 8.3298 8.3298 12.4687 12.4687 13.7642 13.7642 13.8787 13.8787 16.3656 16.3656 19.1571 19.1571 k =-0.2005 0.1792 0.2689 ( 975 PWs) bands (ev): -36.1620 -36.1620 -15.3953 -15.3953 -13.7207 -13.7207 -13.5458 -13.5458 5.2992 5.2992 8.3689 8.3689 12.5421 12.5421 13.7631 13.7631 13.8204 13.8204 16.2883 16.2883 18.9927 18.9927 k =-0.1949 0.1742 0.2614 ( 971 PWs) bands (ev): -36.1644 -36.1644 -15.3877 -15.3877 -13.7103 -13.7103 -13.5385 -13.5385 5.2201 5.2201 8.4116 8.4116 12.6152 12.6152 13.7333 13.7333 13.7948 13.7948 16.2101 16.2101 18.8218 18.8218 k =-0.1893 0.1692 0.2539 ( 967 PWs) bands (ev): -36.1669 -36.1669 -15.3800 -15.3800 -13.6997 -13.6997 -13.5314 -13.5314 5.1400 5.1400 8.4578 8.4578 12.6877 12.6877 13.6769 13.6769 13.7996 13.7996 16.1320 16.1320 18.6451 18.6451 k =-0.1838 0.1642 0.2465 ( 967 PWs) bands (ev): -36.1693 -36.1693 -15.3722 -15.3722 -13.6890 -13.6890 -13.5244 -13.5244 5.0593 5.0593 8.5076 8.5076 12.7590 12.7590 13.6174 13.6174 13.8113 13.8113 16.0548 16.0548 18.4636 18.4636 k =-0.1782 0.1593 0.2390 ( 967 PWs) bands (ev): -36.1718 -36.1718 -15.3644 -15.3644 -13.6780 -13.6780 -13.5175 -13.5175 4.9782 4.9782 8.5609 8.5609 12.8289 12.8289 13.5584 13.5584 13.8262 13.8262 15.9794 15.9794 18.2779 18.2779 k =-0.1726 0.1543 0.2315 ( 971 PWs) bands (ev): -36.1743 -36.1743 -15.3566 -15.3566 -13.6669 -13.6669 -13.5107 -13.5107 4.8970 4.8970 8.6179 8.6179 12.8968 12.8968 13.5007 13.5007 13.8437 13.8437 15.9064 15.9064 18.0887 18.0887 k =-0.1671 0.1493 0.2240 ( 971 PWs) bands (ev): -36.1768 -36.1768 -15.3488 -15.3488 -13.6556 -13.6556 -13.5042 -13.5042 4.8158 4.8158 8.6784 8.6784 12.9621 12.9621 13.4445 13.4445 13.8635 13.8635 15.8368 15.8368 17.8965 17.8965 k =-0.1615 0.1443 0.2166 ( 971 PWs) bands (ev): -36.1792 -36.1792 -15.3410 -15.3410 -13.6443 -13.6443 -13.4977 -13.4977 4.7350 4.7350 8.7425 8.7425 13.0241 13.0241 13.3903 13.3903 13.8853 13.8853 15.7712 15.7712 17.7020 17.7020 k =-0.1559 0.1393 0.2091 ( 971 PWs) bands (ev): -36.1816 -36.1816 -15.3332 -15.3332 -13.6329 -13.6329 -13.4914 -13.4914 4.6547 4.6547 8.8102 8.8102 13.0819 13.0819 13.3385 13.3385 13.9091 13.9091 15.7102 15.7102 17.5055 17.5055 k =-0.1503 0.1344 0.2016 ( 971 PWs) bands (ev): -36.1840 -36.1840 -15.3255 -15.3255 -13.6214 -13.6214 -13.4853 -13.4853 4.5752 4.5752 8.8814 8.8814 13.1331 13.1331 13.2910 13.2910 13.9346 13.9346 15.6543 15.6543 17.3074 17.3074 k =-0.1448 0.1294 0.1942 ( 975 PWs) bands (ev): -36.1864 -36.1864 -15.3178 -15.3178 -13.6099 -13.6099 -13.4794 -13.4794 4.4966 4.4966 8.9563 8.9563 13.1682 13.1682 13.2567 13.2567 13.9618 13.9618 15.6043 15.6043 17.1082 17.1082 k =-0.1392 0.1244 0.1867 ( 975 PWs) bands (ev): -36.1887 -36.1887 -15.3103 -15.3103 -13.5984 -13.5984 -13.4737 -13.4737 4.4192 4.4192 9.0347 9.0347 13.1594 13.1594 13.2631 13.2631 13.9904 13.9904 15.5605 15.5605 16.9082 16.9082 k =-0.1336 0.1194 0.1792 ( 975 PWs) bands (ev): -36.1910 -36.1910 -15.3028 -15.3028 -13.5870 -13.5870 -13.4681 -13.4681 4.3432 4.3432 9.1167 9.1167 13.1219 13.1219 13.2946 13.2946 14.0204 14.0204 15.5233 15.5233 16.7077 16.7077 k =-0.1281 0.1145 0.1718 ( 975 PWs) bands (ev): -36.1932 -36.1932 -15.2955 -15.2955 -13.5757 -13.5757 -13.4627 -13.4627 4.2688 4.2688 9.2023 9.2023 13.0797 13.0797 13.3268 13.3268 14.0514 14.0514 15.4929 15.4929 16.5071 16.5071 k =-0.1225 0.1095 0.1643 ( 971 PWs) bands (ev): -36.1953 -36.1953 -15.2884 -15.2884 -13.5645 -13.5645 -13.4576 -13.4576 4.1962 4.1962 9.2913 9.2913 13.0374 13.0374 13.3549 13.3549 14.0835 14.0835 15.4696 15.4696 16.3066 16.3066 k =-0.1169 0.1045 0.1568 ( 975 PWs) bands (ev): -36.1975 -36.1975 -15.2814 -15.2814 -13.5534 -13.5534 -13.4526 -13.4526 4.1254 4.1254 9.3839 9.3839 12.9963 12.9963 13.3777 13.3777 14.1163 14.1163 15.4530 15.4530 16.1066 16.1066 k =-0.1114 0.0995 0.1494 ( 973 PWs) bands (ev): -36.1995 -36.1995 -15.2747 -15.2747 -13.5426 -13.5426 -13.4478 -13.4478 4.0568 4.0568 9.4800 9.4800 12.9566 12.9566 13.3950 13.3950 14.1496 14.1496 15.4427 15.4427 15.9076 15.9076 k =-0.1058 0.0946 0.1419 ( 973 PWs) bands (ev): -36.2015 -36.2015 -15.2681 -15.2681 -13.5320 -13.5320 -13.4432 -13.4432 3.9904 3.9904 9.5795 9.5795 12.9186 12.9186 13.4069 13.4069 14.1834 14.1834 15.4371 15.4371 15.7111 15.7111 k =-0.1002 0.0896 0.1344 ( 973 PWs) bands (ev): -36.2034 -36.2034 -15.2618 -15.2618 -13.5216 -13.5216 -13.4387 -13.4387 3.9265 3.9265 9.6824 9.6824 12.8823 12.8823 13.4136 13.4136 14.2172 14.2172 15.4244 15.4244 15.5285 15.5285 k =-0.0947 0.0846 0.1270 ( 973 PWs) bands (ev): -36.2052 -36.2052 -15.2557 -15.2557 -13.5116 -13.5116 -13.4345 -13.4345 3.8651 3.8651 9.7886 9.7886 12.8477 12.8477 13.4157 13.4157 14.2510 14.2510 15.2967 15.2967 15.4671 15.4671 k =-0.0891 0.0796 0.1195 ( 973 PWs) bands (ev): -36.2069 -36.2069 -15.2499 -15.2499 -13.5020 -13.5020 -13.4305 -13.4305 3.8065 3.8065 9.8982 9.8982 12.8151 12.8151 13.4138 13.4138 14.2845 14.2845 15.1071 15.1071 15.4734 15.4734 k =-0.0835 0.0746 0.1120 ( 973 PWs) bands (ev): -36.2086 -36.2086 -15.2443 -15.2443 -13.4928 -13.4928 -13.4267 -13.4267 3.7507 3.7507 10.0110 10.0110 12.7842 12.7842 13.4084 13.4084 14.3174 14.3174 14.9145 14.9145 15.4879 15.4879 k =-0.0780 0.0697 0.1046 ( 973 PWs) bands (ev): -36.2102 -36.2102 -15.2391 -15.2391 -13.4840 -13.4840 -13.4230 -13.4230 3.6979 3.6979 10.1270 10.1270 12.7553 12.7553 13.4003 13.4003 14.3494 14.3494 14.7228 14.7228 15.5063 15.5063 k =-0.0724 0.0647 0.0971 ( 975 PWs) bands (ev): -36.2117 -36.2117 -15.2341 -15.2341 -13.4757 -13.4757 -13.4195 -13.4195 3.6481 3.6481 10.2460 10.2460 12.7283 12.7283 13.3900 13.3900 14.3791 14.3791 14.5339 14.5339 15.5270 15.5270 k =-0.0668 0.0597 0.0896 ( 977 PWs) bands (ev): -36.2131 -36.2131 -15.2295 -15.2295 -13.4679 -13.4679 -13.4163 -13.4163 3.6016 3.6016 10.3680 10.3680 12.7032 12.7032 13.3782 13.3782 14.3360 14.3360 14.4185 14.4185 15.5491 15.5491 k =-0.0613 0.0547 0.0822 ( 981 PWs) bands (ev): -36.2145 -36.2145 -15.2252 -15.2252 -13.4607 -13.4607 -13.4131 -13.4131 3.5584 3.5584 10.4928 10.4928 12.6801 12.6801 13.3655 13.3655 14.1538 14.1538 14.4431 14.4431 15.5718 15.5718 k =-0.0557 0.0498 0.0747 ( 981 PWs) bands (ev): -36.2156 -36.2156 -15.2212 -15.2212 -13.4541 -13.4541 -13.4102 -13.4102 3.5187 3.5187 10.6202 10.6202 12.6589 12.6589 13.3523 13.3523 13.9704 13.9704 14.4698 14.4698 15.5945 15.5945 k =-0.0501 0.0448 0.0672 ( 983 PWs) bands (ev): -36.2168 -36.2168 -15.2176 -15.2176 -13.4481 -13.4481 -13.4074 -13.4074 3.4824 3.4824 10.7501 10.7501 12.6397 12.6397 13.3390 13.3390 13.7896 13.7896 14.4951 14.4951 15.6166 15.6166 k =-0.0445 0.0398 0.0597 ( 975 PWs) bands (ev): -36.2176 -36.2176 -15.2144 -15.2144 -13.4428 -13.4428 -13.4049 -13.4049 3.4498 3.4498 10.8819 10.8819 12.6225 12.6225 13.3258 13.3258 13.6122 13.6122 14.5185 14.5185 15.6375 15.6375 k =-0.0390 0.0348 0.0523 ( 975 PWs) bands (ev): -36.2185 -36.2185 -15.2115 -15.2115 -13.4382 -13.4382 -13.4025 -13.4025 3.4208 3.4208 11.0152 11.0152 12.6072 12.6072 13.3121 13.3121 13.4400 13.4400 14.5397 14.5397 15.6569 15.6569 k =-0.0334 0.0299 0.0448 ( 973 PWs) bands (ev): -36.2192 -36.2192 -15.2090 -15.2090 -13.4342 -13.4342 -13.4003 -13.4003 3.3955 3.3955 11.1493 11.1493 12.5940 12.5940 13.2578 13.2578 13.3139 13.3139 14.5585 14.5585 15.6744 15.6744 k =-0.0278 0.0249 0.0373 ( 971 PWs) bands (ev): -36.2199 -36.2199 -15.2068 -15.2068 -13.4309 -13.4309 -13.3984 -13.3984 3.3740 3.3740 11.2827 11.2827 12.5826 12.5826 13.1012 13.1012 13.2975 13.2975 14.5748 14.5748 15.6897 15.6897 k =-0.0223 0.0199 0.0299 ( 971 PWs) bands (ev): -36.2204 -36.2204 -15.2051 -15.2051 -13.4282 -13.4282 -13.3968 -13.3968 3.3564 3.3564 11.4134 11.4134 12.5732 12.5732 12.9470 12.9470 13.2885 13.2885 14.5882 14.5882 15.7025 15.7025 k =-0.0167 0.0149 0.0224 ( 969 PWs) bands (ev): -36.2208 -36.2208 -15.2037 -15.2037 -13.4261 -13.4261 -13.3954 -13.3954 3.3427 3.3427 11.5374 11.5374 12.5654 12.5654 12.8049 12.8049 13.2818 13.2818 14.5989 14.5989 15.7127 15.7127 k =-0.0111 0.0100 0.0149 ( 969 PWs) bands (ev): -36.2211 -36.2211 -15.2027 -15.2027 -13.4247 -13.4247 -13.3945 -13.3945 3.3328 3.3328 11.6468 11.6468 12.5583 12.5583 12.6837 12.6837 13.2770 13.2770 14.6066 14.6066 15.7200 15.7200 k =-0.0056 0.0050 0.0075 ( 969 PWs) bands (ev): -36.2213 -36.2213 -15.2021 -15.2021 -13.4238 -13.4238 -13.3939 -13.3939 3.3269 3.3269 11.7274 11.7274 12.5479 12.5479 12.6023 12.6023 13.2741 13.2741 14.6112 14.6112 15.7245 15.7245 k = 0.0000 0.0000 0.0000 ( 969 PWs) bands (ev): -36.2213 -36.2213 -15.2019 -15.2019 -13.4236 -13.4236 -13.3937 -13.3937 3.3249 3.3249 11.7582 11.7582 12.5356 12.5356 12.5801 12.5801 13.2731 13.2731 14.6128 14.6128 15.7260 15.7260 k = 0.0000 0.0000 0.0000 ( 969 PWs) bands (ev): -36.2213 -36.2213 -15.2019 -15.2019 -13.4236 -13.4236 -13.3937 -13.3937 3.3249 3.3249 11.7582 11.7582 12.5356 12.5356 12.5801 12.5801 13.2731 13.2731 14.6128 14.6128 15.7260 15.7260 k = 0.0070 0.0079-0.0000 ( 973 PWs) bands (ev): -36.2213 -36.2213 -15.2021 -15.2021 -13.4237 -13.4237 -13.3940 -13.3940 3.3268 3.3268 11.7386 11.7386 12.5364 12.5364 12.5810 12.5810 13.2943 13.2943 14.6136 14.6136 15.7249 15.7249 k = 0.0141 0.0158-0.0000 ( 973 PWs) bands (ev): -36.2211 -36.2211 -15.2027 -15.2027 -13.4242 -13.4242 -13.3949 -13.3949 3.3325 3.3325 11.6831 11.6831 12.5390 12.5390 12.5839 12.5839 13.3551 13.3551 14.6162 14.6162 15.7219 15.7219 k = 0.0211 0.0236-0.0000 ( 973 PWs) bands (ev): -36.2208 -36.2208 -15.2036 -15.2036 -13.4250 -13.4250 -13.3965 -13.3965 3.3420 3.3420 11.5988 11.5988 12.5433 12.5433 12.5885 12.5885 13.4482 13.4482 14.6206 14.6206 15.7168 15.7168 k = 0.0282 0.0315-0.0000 ( 973 PWs) bands (ev): -36.2204 -36.2204 -15.2050 -15.2050 -13.4261 -13.4261 -13.3988 -13.3988 3.3553 3.3553 11.4937 11.4937 12.5492 12.5492 12.5949 12.5949 13.5658 13.5658 14.6267 14.6267 15.7096 15.7096 k = 0.0352 0.0394-0.0000 ( 973 PWs) bands (ev): -36.2198 -36.2198 -15.2067 -15.2067 -13.4274 -13.4274 -13.4016 -13.4016 3.3723 3.3723 11.3743 11.3743 12.5569 12.5569 12.6031 12.6031 13.7013 13.7013 14.6346 14.6346 15.7001 15.7001 k = 0.0423 0.0473-0.0000 ( 973 PWs) bands (ev): -36.2192 -36.2192 -15.2087 -15.2087 -13.4292 -13.4292 -13.4051 -13.4051 3.3931 3.3931 11.2454 11.2454 12.5663 12.5663 12.6129 12.6129 13.8498 13.8498 14.6443 14.6443 15.6882 15.6882 k = 0.0493 0.0552 0.0000 ( 973 PWs) bands (ev): -36.2184 -36.2184 -15.2112 -15.2112 -13.4312 -13.4312 -13.4092 -13.4092 3.4176 3.4176 11.1104 11.1104 12.5775 12.5775 12.6246 12.6246 14.0079 14.0079 14.6558 14.6558 15.6738 15.6738 k = 0.0563 0.0630 0.0000 ( 973 PWs) bands (ev): -36.2174 -36.2174 -15.2140 -15.2140 -13.4335 -13.4335 -13.4139 -13.4139 3.4458 3.4458 10.9716 10.9716 12.5904 12.5904 12.6380 12.6380 14.1730 14.1730 14.6695 14.6695 15.6565 15.6565 k = 0.0634 0.0709-0.0000 ( 973 PWs) bands (ev): -36.2164 -36.2164 -15.2171 -15.2171 -13.4360 -13.4360 -13.4191 -13.4191 3.4776 3.4776 10.8305 10.8305 12.6050 12.6050 12.6532 12.6532 14.3429 14.3429 14.6858 14.6858 15.6362 15.6362 k = 0.0704 0.0788-0.0000 ( 973 PWs) bands (ev): -36.2153 -36.2153 -15.2206 -15.2206 -13.4389 -13.4389 -13.4250 -13.4250 3.5131 3.5131 10.6883 10.6883 12.6214 12.6214 12.6703 12.6703 14.5140 14.5140 14.7072 14.7072 15.6126 15.6126 k = 0.0775 0.0867-0.0000 ( 965 PWs) bands (ev): -36.2139 -36.2139 -15.2245 -15.2245 -13.4421 -13.4421 -13.4313 -13.4313 3.5523 3.5523 10.5457 10.5457 12.6396 12.6396 12.6892 12.6892 14.6631 14.6631 14.7560 14.7560 15.5855 15.5855 k = 0.0845 0.0946-0.0000 ( 965 PWs) bands (ev): -36.2125 -36.2125 -15.2287 -15.2287 -13.4455 -13.4455 -13.4382 -13.4382 3.5949 3.5949 10.4034 10.4034 12.6596 12.6596 12.7099 12.7099 14.7194 14.7194 14.9025 14.9025 15.5546 15.5546 k = 0.0915 0.1024-0.0000 ( 973 PWs) bands (ev): -36.2112 -36.2112 -15.2332 -15.2332 -13.4493 -13.4493 -13.4456 -13.4456 3.6411 3.6411 10.2617 10.2617 12.6814 12.6814 12.7325 12.7325 14.7462 14.7462 15.0827 15.0827 15.5195 15.5195 k = 0.0986 0.1103-0.0000 ( 973 PWs) bands (ev): -36.2096 -36.2096 -15.2380 -15.2380 -13.4539 -13.4539 -13.4528 -13.4528 3.6906 3.6906 10.1210 10.1210 12.7051 12.7051 12.7570 12.7570 14.7707 14.7707 15.2693 15.2693 15.4801 15.4801 k = 0.1056 0.1182-0.0000 ( 973 PWs) bands (ev): -36.2079 -36.2079 -15.2431 -15.2431 -13.4620 -13.4620 -13.4573 -13.4573 3.7436 3.7436 9.9815 9.9815 12.7306 12.7306 12.7834 12.7834 14.7957 14.7957 15.4360 15.4360 15.4590 15.4590 k = 0.1127 0.1261 0.0000 ( 973 PWs) bands (ev): -36.2061 -36.2061 -15.2485 -15.2485 -13.4707 -13.4707 -13.4618 -13.4618 3.7999 3.7999 9.8435 9.8435 12.7580 12.7580 12.8117 12.8117 14.8217 14.8217 15.3871 15.3871 15.6509 15.6509 k = 0.1197 0.1340-0.0000 ( 965 PWs) bands (ev): -36.2041 -36.2041 -15.2542 -15.2542 -13.4799 -13.4799 -13.4665 -13.4665 3.8594 3.8594 9.7071 9.7071 12.7873 12.7873 12.8420 12.8420 14.8491 14.8491 15.3331 15.3331 15.8447 15.8447 k = 0.1268 0.1418-0.0000 ( 965 PWs) bands (ev): -36.2022 -36.2022 -15.2602 -15.2602 -13.4895 -13.4895 -13.4714 -13.4714 3.9222 3.9222 9.5724 9.5724 12.8185 12.8185 12.8743 12.8743 14.8777 14.8777 15.2738 15.2738 16.0398 16.0398 k = 0.1338 0.1497-0.0000 ( 965 PWs) bands (ev): -36.2001 -36.2001 -15.2664 -15.2664 -13.4995 -13.4995 -13.4765 -13.4765 3.9881 3.9881 9.4396 9.4396 12.8517 12.8517 12.9085 12.9085 14.9078 14.9078 15.2092 15.2092 16.2361 16.2361 k = 0.1408 0.1576-0.0000 ( 965 PWs) bands (ev): -36.1980 -36.1980 -15.2728 -15.2728 -13.5098 -13.5098 -13.4819 -13.4819 4.0571 4.0571 9.3086 9.3086 12.8868 12.8868 12.9447 12.9447 14.9391 14.9391 15.1392 15.1392 16.4335 16.4335 k = 0.1479 0.1655-0.0000 ( 965 PWs) bands (ev): -36.1958 -36.1958 -15.2795 -15.2795 -13.5204 -13.5204 -13.4874 -13.4874 4.1291 4.1291 9.1798 9.1798 12.9239 12.9239 12.9830 12.9830 14.9719 14.9719 15.0637 15.0637 16.6316 16.6316 k = 0.1549 0.1734-0.0000 ( 957 PWs) bands (ev): -36.1934 -36.1934 -15.2864 -15.2864 -13.5313 -13.5313 -13.4931 -13.4931 4.2041 4.2041 9.0529 9.0529 12.9630 12.9630 13.0233 13.0233 14.9829 14.9829 15.0059 15.0059 16.8305 16.8305 k = 0.1620 0.1812-0.0000 ( 957 PWs) bands (ev): -36.1911 -36.1911 -15.2935 -15.2935 -13.5424 -13.5424 -13.4990 -13.4990 4.2819 4.2819 8.9283 8.9283 13.0041 13.0041 13.0657 13.0657 14.8968 14.8968 15.0412 15.0412 17.0298 17.0298 k = 0.1690 0.1891-0.0000 ( 957 PWs) bands (ev): -36.1886 -36.1886 -15.3008 -15.3008 -13.5538 -13.5538 -13.5050 -13.5050 4.3624 4.3624 8.8058 8.8058 13.0472 13.0472 13.1102 13.1102 14.8057 14.8057 15.0778 15.0778 17.2295 17.2295 k = 0.1761 0.1970-0.0000 ( 953 PWs) bands (ev): -36.1861 -36.1861 -15.3083 -15.3083 -13.5654 -13.5654 -13.5112 -13.5112 4.4456 4.4456 8.6855 8.6855 13.0923 13.0923 13.1568 13.1568 14.7099 14.7099 15.1156 15.1156 17.4293 17.4293 k = 0.1831 0.2049-0.0000 ( 953 PWs) bands (ev): -36.1836 -36.1836 -15.3159 -15.3159 -13.5771 -13.5771 -13.5175 -13.5175 4.5314 4.5314 8.5675 8.5675 13.1396 13.1396 13.2055 13.2055 14.6094 14.6094 15.1545 15.1545 17.6291 17.6291 k = 0.1901 0.2128-0.0000 ( 961 PWs) bands (ev): -36.1811 -36.1811 -15.3236 -15.3236 -13.5890 -13.5890 -13.5240 -13.5240 4.6198 4.6198 8.4517 8.4517 13.1888 13.1888 13.2563 13.2563 14.5047 14.5047 15.1946 15.1946 17.8288 17.8288 k = 0.1972 0.2206-0.0000 ( 953 PWs) bands (ev): -36.1784 -36.1784 -15.3315 -15.3315 -13.6010 -13.6010 -13.5305 -13.5305 4.7105 4.7105 8.3383 8.3383 13.2402 13.2402 13.3094 13.3094 14.3963 14.3963 15.2357 15.2357 18.0282 18.0282 k = 0.2042 0.2285-0.0000 ( 953 PWs) bands (ev): -36.1757 -36.1757 -15.3395 -15.3395 -13.6131 -13.6131 -13.5372 -13.5372 4.8036 4.8036 8.2273 8.2273 13.2935 13.2935 13.3646 13.3646 14.2845 14.2845 15.2778 15.2778 18.2270 18.2270 k = 0.2113 0.2364-0.0000 ( 957 PWs) bands (ev): -36.1730 -36.1730 -15.3476 -15.3476 -13.6253 -13.6253 -13.5439 -13.5439 4.8988 4.8988 8.1187 8.1187 13.3487 13.3487 13.4220 13.4220 14.1698 14.1698 15.3209 15.3209 18.4252 18.4252 k = 0.2183 0.2443-0.0000 ( 961 PWs) bands (ev): -36.1704 -36.1704 -15.3557 -15.3557 -13.6375 -13.6375 -13.5507 -13.5507 4.9962 4.9962 8.0126 8.0126 13.4057 13.4057 13.4816 13.4816 14.0528 14.0528 15.3648 15.3648 18.6227 18.6227 k = 0.2254 0.2521-0.0000 ( 961 PWs) bands (ev): -36.1676 -36.1676 -15.3639 -15.3639 -13.6497 -13.6497 -13.5576 -13.5576 5.0957 5.0957 7.9088 7.9088 13.4639 13.4639 13.5434 13.5434 13.9345 13.9345 15.4096 15.4096 18.8190 18.8190 k = 0.2324 0.2600-0.0000 ( 965 PWs) bands (ev): -36.1649 -36.1649 -15.3721 -15.3721 -13.6619 -13.6619 -13.5645 -13.5645 5.1971 5.1971 7.8075 7.8075 13.5214 13.5214 13.6074 13.6074 13.8171 13.8171 15.4552 15.4552 19.0141 19.0141 k = 0.2394 0.2679-0.0000 ( 965 PWs) bands (ev): -36.1621 -36.1621 -15.3804 -15.3804 -13.6741 -13.6741 -13.5714 -13.5714 5.3003 5.3003 7.7087 7.7087 13.5665 13.5665 13.6737 13.6737 13.7127 13.7127 15.5015 15.5015 19.2077 19.2077 k = 0.2465 0.2758-0.0000 ( 977 PWs) bands (ev): -36.1595 -36.1595 -15.3886 -15.3886 -13.6862 -13.6862 -13.5783 -13.5783 5.4052 5.4052 7.6122 7.6122 13.5276 13.5276 13.6932 13.6932 13.7422 13.7422 15.5485 15.5485 19.3997 19.3997 k = 0.2535 0.2837-0.0000 ( 977 PWs) bands (ev): -36.1567 -36.1567 -15.3969 -15.3969 -13.6982 -13.6982 -13.5853 -13.5853 5.5118 5.5118 7.5183 7.5183 13.4164 13.4164 13.7474 13.7474 13.8129 13.8129 15.5960 15.5960 19.5899 19.5899 k = 0.2606 0.2915-0.0000 ( 977 PWs) bands (ev): -36.1539 -36.1539 -15.4051 -15.4051 -13.7101 -13.7101 -13.5922 -13.5922 5.6198 5.6198 7.4270 7.4270 13.2939 13.2939 13.8146 13.8146 13.8860 13.8860 15.6439 15.6439 19.7781 19.7781 k = 0.2676 0.2994-0.0000 ( 977 PWs) bands (ev): -36.1511 -36.1511 -15.4133 -15.4133 -13.7219 -13.7219 -13.5991 -13.5991 5.7293 5.7293 7.3382 7.3382 13.1687 13.1687 13.8864 13.8864 13.9612 13.9612 15.6923 15.6923 19.9641 19.9641 k = 0.2746 0.3073-0.0000 ( 977 PWs) bands (ev): -36.1484 -36.1484 -15.4214 -15.4214 -13.7335 -13.7335 -13.6060 -13.6060 5.8401 5.8401 7.2520 7.2520 13.0426 13.0426 13.9614 13.9614 14.0388 14.0388 15.7410 15.7410 20.1476 20.1476 k = 0.2817 0.3152-0.0000 ( 977 PWs) bands (ev): -36.1456 -36.1456 -15.4295 -15.4295 -13.7450 -13.7450 -13.6128 -13.6128 5.9520 5.9520 7.1683 7.1683 12.9163 12.9163 14.0390 14.0390 14.1185 14.1185 15.7899 15.7899 20.3285 20.3285 k = 0.2887 0.3231-0.0000 ( 977 PWs) bands (ev): -36.1429 -36.1429 -15.4374 -15.4374 -13.7563 -13.7563 -13.6196 -13.6196 6.0649 6.0649 7.0871 7.0871 12.7902 12.7902 14.1191 14.1191 14.2005 14.2005 15.8389 15.8389 20.5065 20.5065 k = 0.2958 0.3309-0.0000 ( 977 PWs) bands (ev): -36.1402 -36.1402 -15.4453 -15.4453 -13.7673 -13.7673 -13.6262 -13.6262 6.1789 6.1789 7.0086 7.0086 12.6645 12.6645 14.2016 14.2016 14.2848 14.2848 15.8879 15.8879 20.6813 20.6813 k = 0.3028 0.3388-0.0000 ( 977 PWs) bands (ev): -36.1376 -36.1376 -15.4530 -15.4530 -13.7782 -13.7782 -13.6328 -13.6328 6.2936 6.2936 6.9326 6.9326 12.5396 12.5396 14.2864 14.2864 14.3712 14.3712 15.9369 15.9369 20.8529 20.8529 k = 0.3099 0.3467-0.0000 ( 977 PWs) bands (ev): -36.1349 -36.1349 -15.4606 -15.4606 -13.7888 -13.7888 -13.6393 -13.6393 6.4090 6.4090 6.8593 6.8593 12.4156 12.4156 14.3735 14.3735 14.4598 14.4598 15.9858 15.9858 21.0208 21.0208 k = 0.3169 0.3546-0.0000 ( 977 PWs) bands (ev): -36.1324 -36.1324 -15.4680 -15.4680 -13.7992 -13.7992 -13.6457 -13.6457 6.5250 6.5250 6.7885 6.7885 12.2927 12.2927 14.4628 14.4628 14.5506 14.5506 16.0343 16.0343 21.1849 21.1849 k = 0.3239 0.3625-0.0000 ( 977 PWs) bands (ev): -36.1298 -36.1298 -15.4753 -15.4753 -13.8093 -13.8093 -13.6519 -13.6519 6.6415 6.6415 6.7204 6.7204 12.1709 12.1709 14.5543 14.5543 14.6435 14.6435 16.0825 16.0825 21.3450 21.3450 k = 0.3310 0.3703-0.0000 ( 977 PWs) bands (ev): -36.1274 -36.1274 -15.4824 -15.4824 -13.8190 -13.8190 -13.6580 -13.6580 6.6549 6.6549 6.7583 6.7583 12.0504 12.0504 14.6480 14.6480 14.7385 14.7385 16.1301 16.1301 21.5008 21.5008 k = 0.3380 0.3782-0.0000 ( 977 PWs) bands (ev): -36.1250 -36.1250 -15.4893 -15.4893 -13.8285 -13.8285 -13.6639 -13.6639 6.5920 6.5920 6.8754 6.8754 11.9313 11.9313 14.7438 14.7438 14.8356 14.8356 16.1772 16.1772 21.6520 21.6520 k = 0.3451 0.3861-0.0000 ( 981 PWs) bands (ev): -36.1227 -36.1227 -15.4960 -15.4960 -13.8377 -13.8377 -13.6697 -13.6697 6.5317 6.5317 6.9925 6.9925 11.8135 11.8135 14.8416 14.8416 14.9346 14.9346 16.2235 16.2235 21.7980 21.7980 k = 0.3521 0.3940-0.0000 ( 989 PWs) bands (ev): -36.1205 -36.1205 -15.5025 -15.5025 -13.8466 -13.8466 -13.6753 -13.6753 6.4741 6.4741 7.1095 7.1095 11.6972 11.6972 14.9414 14.9414 15.0354 15.0354 16.2689 16.2689 21.8770 21.8770 k = 0.3592 0.4019-0.0000 ( 985 PWs) bands (ev): -36.1183 -36.1183 -15.5088 -15.5088 -13.8551 -13.8551 -13.6807 -13.6807 6.4191 6.4191 7.2266 7.2266 11.5825 11.5825 15.0432 15.0432 15.1382 15.1382 16.3134 16.3134 21.6859 21.6859 k = 0.3662 0.4097-0.0000 ( 985 PWs) bands (ev): -36.1161 -36.1161 -15.5148 -15.5148 -13.8633 -13.8633 -13.6859 -13.6859 6.3668 6.3668 7.3433 7.3433 11.4693 11.4693 15.1469 15.1469 15.2427 15.2427 16.3568 16.3568 21.4966 21.4966 k = 0.3732 0.4176 0.0000 ( 985 PWs) bands (ev): -36.1141 -36.1141 -15.5206 -15.5206 -13.8711 -13.8711 -13.6910 -13.6910 6.3171 6.3171 7.4596 7.4596 11.3575 11.3575 15.2522 15.2522 15.3487 15.3487 16.3990 16.3990 21.3093 21.3093 k = 0.3803 0.4255-0.0000 ( 989 PWs) bands (ev): -36.1122 -36.1122 -15.5261 -15.5261 -13.8785 -13.8785 -13.6958 -13.6958 6.2700 6.2700 7.5754 7.5754 11.2473 11.2473 15.3592 15.3592 15.4563 15.4563 16.4398 16.4398 21.1244 21.1244 k = 0.3873 0.4334 0.0000 ( 989 PWs) bands (ev): -36.1104 -36.1104 -15.5314 -15.5314 -13.8856 -13.8856 -13.7003 -13.7003 6.2257 6.2257 7.6906 7.6906 11.1385 11.1385 15.4676 15.4676 15.5651 15.5651 16.4792 16.4792 20.9420 20.9420 k = 0.3944 0.4413-0.0000 ( 989 PWs) bands (ev): -36.1086 -36.1086 -15.5364 -15.5364 -13.8922 -13.8922 -13.7047 -13.7047 6.1840 6.1840 7.8051 7.8051 11.0312 11.0312 15.5772 15.5772 15.6749 15.6749 16.5171 16.5171 20.7625 20.7625 k = 0.4014 0.4491 0.0000 ( 989 PWs) bands (ev): -36.1069 -36.1069 -15.5411 -15.5411 -13.8985 -13.8985 -13.7088 -13.7088 6.1450 6.1450 7.9187 7.9187 10.9253 10.9253 15.6879 15.6879 15.7855 15.7855 16.5532 16.5532 20.5861 20.5861 k = 0.4085 0.4570-0.0000 ( 989 PWs) bands (ev): -36.1054 -36.1054 -15.5455 -15.5455 -13.9044 -13.9044 -13.7126 -13.7126 6.1086 6.1086 8.0314 8.0314 10.8208 10.8208 15.7993 15.7993 15.8966 15.8966 16.5876 16.5876 20.4133 20.4133 k = 0.4155 0.4649-0.0000 ( 989 PWs) bands (ev): -36.1039 -36.1039 -15.5496 -15.5496 -13.9099 -13.9099 -13.7162 -13.7162 6.0750 6.0750 8.1429 8.1429 10.7175 10.7175 15.9111 15.9111 16.0077 16.0077 16.6202 16.6202 20.2445 20.2445 k = 0.4225 0.4728-0.0000 ( 989 PWs) bands (ev): -36.1025 -36.1025 -15.5534 -15.5534 -13.9149 -13.9149 -13.7196 -13.7196 6.0440 6.0440 8.2533 8.2533 10.6156 10.6156 16.0228 16.0228 16.1182 16.1182 16.6508 16.6508 20.0801 20.0801 k = 0.4296 0.4807-0.0000 ( 981 PWs) bands (ev): -36.1012 -36.1012 -15.5569 -15.5569 -13.9195 -13.9195 -13.7226 -13.7226 6.0158 6.0158 8.3623 8.3623 10.5150 10.5150 16.1339 16.1339 16.2275 16.2275 16.6795 16.6795 19.9209 19.9209 k = 0.4366 0.4885-0.0000 ( 981 PWs) bands (ev): -36.1000 -36.1000 -15.5601 -15.5601 -13.9237 -13.9237 -13.7254 -13.7254 5.9902 5.9902 8.4697 8.4697 10.4156 10.4156 16.2434 16.2434 16.3345 16.3345 16.7063 16.7063 19.7675 19.7675 k = 0.4437 0.4964-0.0000 ( 981 PWs) bands (ev): -36.0990 -36.0990 -15.5630 -15.5630 -13.9275 -13.9275 -13.7279 -13.7279 5.9673 5.9673 8.5754 8.5754 10.3177 10.3177 16.3506 16.3506 16.4380 16.4380 16.7315 16.7315 19.6211 19.6211 k = 0.4507 0.5043-0.0000 ( 993 PWs) bands (ev): -36.0983 -36.0983 -15.5655 -15.5655 -13.9308 -13.9308 -13.7302 -13.7302 5.9470 5.9470 8.6789 8.6789 10.2213 10.2213 16.4541 16.4541 16.5359 16.5359 16.7556 16.7556 19.4828 19.4828 k = 0.4577 0.5122-0.0000 ( 993 PWs) bands (ev): -36.0975 -36.0975 -15.5677 -15.5677 -13.9337 -13.9337 -13.7321 -13.7321 5.9294 5.9294 8.7798 8.7798 10.1269 10.1269 16.5524 16.5524 16.6247 16.6247 16.7806 16.7806 19.3543 19.3543 k = 0.4648 0.5201-0.0000 ( 994 PWs) bands (ev): -36.0968 -36.0968 -15.5696 -15.5696 -13.9362 -13.9362 -13.7338 -13.7338 5.9146 5.9146 8.8773 8.8773 10.0350 10.0350 16.6433 16.6433 16.6977 16.6977 16.8112 16.8112 19.2378 19.2378 k = 0.4718 0.5279-0.0000 ( 994 PWs) bands (ev): -36.0963 -36.0963 -15.5711 -15.5711 -13.9382 -13.9382 -13.7351 -13.7351 5.9025 5.9025 8.9700 8.9700 9.9471 9.9471 16.7245 16.7245 16.7458 16.7458 16.8539 16.8539 19.1357 19.1357 k = 0.4789 0.5358-0.0000 ( 994 PWs) bands (ev): -36.0958 -36.0958 -15.5723 -15.5723 -13.9398 -13.9398 -13.7362 -13.7362 5.8930 5.8930 9.0554 9.0554 9.8655 9.8655 16.7715 16.7715 16.7928 16.7928 16.9034 16.9034 19.0511 19.0511 k = 0.4859 0.5437-0.0000 ( 994 PWs) bands (ev): -36.0955 -36.0955 -15.5732 -15.5732 -13.9409 -13.9409 -13.7369 -13.7369 5.8863 5.8863 9.1287 9.1287 9.7950 9.7950 16.7852 16.7852 16.8450 16.8450 16.9464 16.9464 18.9873 18.9873 k = 0.4930 0.5516-0.0000 ( 994 PWs) bands (ev): -36.0953 -36.0953 -15.5737 -15.5737 -13.9416 -13.9416 -13.7374 -13.7374 5.8822 5.8822 9.1813 9.1813 9.7442 9.7442 16.7923 16.7923 16.8779 16.8779 16.9746 16.9746 18.9475 18.9475 k = 0.5000 0.5595-0.0000 ( 1002 PWs) bands (ev): -36.0954 -36.0954 -15.5739 -15.5739 -13.9418 -13.9418 -13.7375 -13.7375 5.8808 5.8808 9.2010 9.2010 9.7250 9.7250 16.7945 16.7945 16.8890 16.8890 16.9843 16.9843 18.9338 18.9338 k = 0.5000 0.5595-0.0000 ( 1002 PWs) bands (ev): -36.0954 -36.0954 -15.5739 -15.5739 -13.9418 -13.9418 -13.7375 -13.7375 5.8808 5.8808 9.2010 9.2010 9.7250 9.7250 16.7945 16.7945 16.8890 16.8890 16.9843 16.9843 18.9338 18.9338 k = 0.4945 0.5644 0.0074 ( 994 PWs) bands (ev): -36.0953 -36.0953 -15.5738 -15.5738 -13.9417 -13.9417 -13.7376 -13.7376 5.8819 5.8819 9.1993 9.1993 9.7266 9.7266 16.7865 16.7865 16.8900 16.8900 16.9844 16.9844 18.9353 18.9353 k = 0.4890 0.5693 0.0148 ( 994 PWs) bands (ev): -36.0954 -36.0954 -15.5737 -15.5737 -13.9414 -13.9414 -13.7378 -13.7378 5.8851 5.8851 9.1940 9.1940 9.7316 9.7316 16.7622 16.7622 16.8919 16.8919 16.9858 16.9858 18.9346 18.9346 k = 0.4835 0.5742 0.0221 ( 994 PWs) bands (ev): -36.0954 -36.0954 -15.5734 -15.5734 -13.9408 -13.9408 -13.7382 -13.7382 5.8904 5.8904 9.1853 9.1853 9.7398 9.7398 16.7222 16.7222 16.8920 16.8920 16.9924 16.9924 18.9200 18.9200 k = 0.4780 0.5791 0.0295 ( 994 PWs) bands (ev): -36.0956 -36.0956 -15.5731 -15.5731 -13.9400 -13.9400 -13.7388 -13.7388 5.8976 5.8976 9.1733 9.1733 9.7514 9.7514 16.6679 16.6679 16.8870 16.8870 17.0081 17.0081 18.8831 18.8831 k = 0.4725 0.5840 0.0369 ( 990 PWs) bands (ev): -36.0957 -36.0957 -15.5726 -15.5726 -13.9390 -13.9390 -13.7394 -13.7394 5.9070 5.9070 9.1580 9.1580 9.7661 9.7661 16.6015 16.6015 16.8759 16.8759 17.0343 17.0343 18.8247 18.8247 k = 0.4670 0.5889 0.0443 ( 990 PWs) bands (ev): -36.0958 -36.0958 -15.5721 -15.5721 -13.9379 -13.9379 -13.7402 -13.7402 5.9182 5.9182 9.1396 9.1396 9.7841 9.7841 16.5254 16.5254 16.8592 16.8592 17.0700 17.0700 18.7495 18.7495 k = 0.4615 0.5939 0.0516 ( 982 PWs) bands (ev): -36.0960 -36.0960 -15.5715 -15.5715 -13.9365 -13.9365 -13.7411 -13.7411 5.9313 5.9313 9.1183 9.1183 9.8053 9.8053 16.4418 16.4418 16.8380 16.8380 17.1141 17.1141 18.6616 18.6616 k = 0.4560 0.5988 0.0590 ( 982 PWs) bands (ev): -36.0962 -36.0962 -15.5707 -15.5707 -13.9349 -13.9349 -13.7420 -13.7420 5.9460 5.9460 9.0942 9.0942 9.8296 9.8296 16.3526 16.3526 16.8127 16.8127 17.1658 17.1658 18.5644 18.5644 k = 0.4505 0.6037 0.0664 ( 982 PWs) bands (ev): -36.0965 -36.0965 -15.5699 -15.5699 -13.9331 -13.9331 -13.7430 -13.7430 5.9624 5.9624 9.0675 9.0675 9.8570 9.8570 16.2594 16.2594 16.7838 16.7838 17.2245 17.2245 18.4602 18.4602 k = 0.4450 0.6086 0.0738 ( 980 PWs) bands (ev): -36.0968 -36.0968 -15.5690 -15.5690 -13.9312 -13.9312 -13.7440 -13.7440 5.9802 5.9802 9.0384 9.0384 9.8874 9.8874 16.1635 16.1635 16.7515 16.7515 17.2898 17.2898 18.3512 18.3512 k = 0.4395 0.6135 0.0811 ( 980 PWs) bands (ev): -36.0972 -36.0972 -15.5679 -15.5679 -13.9291 -13.9291 -13.7450 -13.7450 5.9995 5.9995 9.0072 9.0072 9.9208 9.9208 16.0659 16.0659 16.7159 16.7159 17.3610 17.3610 18.2390 18.2390 k = 0.4340 0.6184 0.0885 ( 980 PWs) bands (ev): -36.0976 -36.0976 -15.5668 -15.5668 -13.9269 -13.9269 -13.7460 -13.7460 6.0199 6.0199 8.9741 8.9741 9.9570 9.9570 15.9673 15.9673 16.6773 16.6773 17.4380 17.4380 18.1250 18.1250 k = 0.4285 0.6234 0.0959 ( 984 PWs) bands (ev): -36.0982 -36.0982 -15.5656 -15.5656 -13.9245 -13.9245 -13.7469 -13.7469 6.0413 6.0413 8.9392 8.9392 9.9959 9.9959 15.8685 15.8685 16.6356 16.6356 17.5203 17.5203 18.0105 18.0105 k = 0.4230 0.6283 0.1033 ( 984 PWs) bands (ev): -36.0987 -36.0987 -15.5643 -15.5643 -13.9221 -13.9221 -13.7477 -13.7477 6.0636 6.0636 8.9030 8.9030 10.0376 10.0376 15.7700 15.7700 16.5911 16.5911 17.6074 17.6074 17.8968 17.8968 k = 0.4175 0.6332 0.1107 ( 984 PWs) bands (ev): -36.0992 -36.0992 -15.5629 -15.5629 -13.9195 -13.9195 -13.7483 -13.7483 6.0865 6.0865 8.8656 8.8656 10.0817 10.0817 15.6722 15.6722 16.5438 16.5438 17.6972 17.6972 17.7865 17.7865 k = 0.4120 0.6381 0.1180 ( 984 PWs) bands (ev): -36.0998 -36.0998 -15.5614 -15.5614 -13.9169 -13.9169 -13.7487 -13.7487 6.1098 6.1098 8.8272 8.8272 10.1283 10.1283 15.5755 15.5755 16.4940 16.4940 17.6705 17.6705 17.7994 17.7994 k = 0.4065 0.6430 0.1254 ( 983 PWs) bands (ev): -36.1004 -36.1004 -15.5598 -15.5598 -13.9142 -13.9142 -13.7489 -13.7489 6.1334 6.1334 8.7881 8.7881 10.1771 10.1771 15.4801 15.4801 16.4416 16.4416 17.5646 17.5646 17.8986 17.8986 k = 0.4065 0.6430 0.1254 ( 983 PWs) bands (ev): -36.1004 -36.1004 -15.5598 -15.5598 -13.9142 -13.9142 -13.7489 -13.7489 6.1334 6.1334 8.7881 8.7881 10.1771 10.1771 15.4801 15.4801 16.4416 16.4416 17.5646 17.5646 17.8986 17.8986 k = 0.3977 0.6400 0.1300 ( 975 PWs) bands (ev): -36.1007 -36.1007 -15.5587 -15.5587 -13.9125 -13.9125 -13.7487 -13.7487 6.1486 6.1486 8.7598 8.7598 10.2122 10.2122 15.4165 15.4165 16.4125 16.4125 17.4907 17.4907 17.9723 17.9723 k = 0.3888 0.6369 0.1345 ( 977 PWs) bands (ev): -36.1013 -36.1013 -15.5574 -15.5574 -13.9107 -13.9107 -13.7481 -13.7481 6.1648 6.1648 8.7242 8.7242 10.2548 10.2548 15.3431 15.3431 16.3910 16.3910 17.4109 17.4109 18.0547 18.0547 k = 0.3800 0.6339 0.1391 ( 979 PWs) bands (ev): -36.1019 -36.1019 -15.5560 -15.5560 -13.9088 -13.9088 -13.7470 -13.7470 6.1817 6.1817 8.6830 8.6830 10.3038 10.3038 15.2613 15.2613 16.3769 16.3769 17.3329 17.3329 18.1379 18.1379 k = 0.3711 0.6309 0.1437 ( 979 PWs) bands (ev): -36.1026 -36.1026 -15.5544 -15.5544 -13.9069 -13.9069 -13.7455 -13.7455 6.1992 6.1992 8.6374 8.6374 10.3581 10.3581 15.1723 15.1723 16.3691 16.3691 17.2592 17.2592 18.2193 18.2193 k = 0.3623 0.6278 0.1482 ( 979 PWs) bands (ev): -36.1033 -36.1033 -15.5527 -15.5527 -13.9050 -13.9050 -13.7434 -13.7434 6.2170 6.2170 8.5886 8.5886 10.4168 10.4168 15.0777 15.0777 16.3668 16.3668 17.1904 17.1904 18.2977 18.2977 k = 0.3535 0.6248 0.1528 ( 981 PWs) bands (ev): -36.1041 -36.1041 -15.5509 -15.5509 -13.9032 -13.9032 -13.7408 -13.7408 6.2347 6.2347 8.5377 8.5377 10.4790 10.4790 14.9788 14.9788 16.3691 16.3691 17.1269 17.1269 18.3726 18.3726 k = 0.3446 0.6217 0.1573 ( 980 PWs) bands (ev): -36.1050 -36.1050 -15.5489 -15.5489 -13.9015 -13.9015 -13.7376 -13.7376 6.2521 6.2521 8.4857 8.4857 10.5443 10.5443 14.8768 14.8768 16.3752 16.3752 17.0687 17.0687 18.4435 18.4435 k = 0.3358 0.6187 0.1619 ( 980 PWs) bands (ev): -36.1059 -36.1059 -15.5469 -15.5469 -13.8998 -13.8998 -13.7339 -13.7339 6.2689 6.2689 8.4336 8.4336 10.6121 10.6121 14.7726 14.7726 16.3844 16.3844 17.0157 17.0157 18.5102 18.5102 k = 0.3270 0.6157 0.1665 ( 979 PWs) bands (ev): -36.1068 -36.1068 -15.5448 -15.5448 -13.8983 -13.8983 -13.7295 -13.7295 6.2845 6.2845 8.3821 8.3821 10.6820 10.6820 14.6670 14.6670 16.3962 16.3962 16.9677 16.9677 18.5728 18.5728 k = 0.3181 0.6126 0.1710 ( 981 PWs) bands (ev): -36.1079 -36.1079 -15.5427 -15.5427 -13.8969 -13.8969 -13.7247 -13.7247 6.2986 6.2986 8.3320 8.3320 10.7537 10.7537 14.5607 14.5607 16.4101 16.4101 16.9243 16.9243 18.6312 18.6312 k = 0.3093 0.6096 0.1756 ( 981 PWs) bands (ev): -36.1089 -36.1089 -15.5405 -15.5405 -13.8957 -13.8957 -13.7193 -13.7193 6.3107 6.3107 8.2842 8.2842 10.8270 10.8270 14.4544 14.4544 16.4258 16.4258 16.8854 16.8854 18.6854 18.6854 k = 0.3005 0.6065 0.1802 ( 985 PWs) bands (ev): -36.1101 -36.1101 -15.5383 -15.5383 -13.8946 -13.8946 -13.7133 -13.7133 6.3204 6.3204 8.2392 8.2392 10.9019 10.9019 14.3485 14.3485 16.4429 16.4429 16.8503 16.8503 18.7356 18.7356 k = 0.2916 0.6035 0.1847 ( 983 PWs) bands (ev): -36.1112 -36.1112 -15.5361 -15.5361 -13.8936 -13.8936 -13.7069 -13.7069 6.3272 6.3272 8.1978 8.1978 10.9781 10.9781 14.2433 14.2433 16.4614 16.4614 16.8190 16.8190 18.7820 18.7820 k = 0.2828 0.6005 0.1893 ( 982 PWs) bands (ev): -36.1123 -36.1123 -15.5338 -15.5338 -13.8927 -13.8927 -13.7000 -13.7000 6.3307 6.3307 8.1606 8.1606 11.0555 11.0555 14.1394 14.1394 16.4808 16.4808 16.7909 16.7909 18.8249 18.8249 k = 0.2739 0.5974 0.1938 ( 984 PWs) bands (ev): -36.1136 -36.1136 -15.5316 -15.5316 -13.8919 -13.8919 -13.6928 -13.6928 6.3304 6.3304 8.1281 8.1281 11.1342 11.1342 14.0368 14.0368 16.5009 16.5009 16.7656 16.7656 18.8645 18.8645 k = 0.2651 0.5944 0.1984 ( 984 PWs) bands (ev): -36.1148 -36.1148 -15.5294 -15.5294 -13.8912 -13.8912 -13.6851 -13.6851 6.3261 6.3261 8.1007 8.1007 11.2141 11.2141 13.9360 13.9360 16.5217 16.5217 16.7428 16.7428 18.9012 18.9012 k = 0.2563 0.5913 0.2030 ( 981 PWs) bands (ev): -36.1160 -36.1160 -15.5272 -15.5272 -13.8906 -13.8906 -13.6771 -13.6771 6.3175 6.3175 8.0789 8.0789 11.2951 11.2951 13.8371 13.8371 16.5429 16.5429 16.7221 16.7221 18.9353 18.9353 k = 0.2474 0.5883 0.2075 ( 981 PWs) bands (ev): -36.1172 -36.1172 -15.5250 -15.5250 -13.8900 -13.8900 -13.6689 -13.6689 6.3045 6.3045 8.0628 8.0628 11.3773 11.3773 13.7403 13.7403 16.5641 16.5641 16.7031 16.7031 18.9672 18.9672 k = 0.2386 0.5853 0.2121 ( 979 PWs) bands (ev): -36.1185 -36.1185 -15.5229 -15.5229 -13.8895 -13.8895 -13.6604 -13.6604 6.2872 6.2872 8.0523 8.0523 11.4606 11.4606 13.6459 13.6459 16.5850 16.5850 16.6860 16.6860 18.9974 18.9974 k = 0.2298 0.5822 0.2167 ( 979 PWs) bands (ev): -36.1197 -36.1197 -15.5208 -15.5208 -13.8890 -13.8890 -13.6517 -13.6517 6.2657 6.2657 8.0475 8.0475 11.5451 11.5451 13.5539 13.5539 16.6040 16.6040 16.6716 16.6716 19.0260 19.0260 k = 0.2209 0.5792 0.2212 ( 981 PWs) bands (ev): -36.1210 -36.1210 -15.5188 -15.5188 -13.8885 -13.8885 -13.6429 -13.6429 6.2403 6.2403 8.0480 8.0480 11.6307 11.6307 13.4645 13.4645 16.6166 16.6166 16.6641 16.6641 19.0535 19.0535 k = 0.2121 0.5761 0.2258 ( 980 PWs) bands (ev): -36.1222 -36.1222 -15.5169 -15.5169 -13.8881 -13.8881 -13.6339 -13.6339 6.2114 6.2114 8.0535 8.0535 11.7173 11.7173 13.3778 13.3778 16.6145 16.6145 16.6715 16.6715 19.0799 19.0799 k = 0.2032 0.5731 0.2303 ( 978 PWs) bands (ev): -36.1235 -36.1235 -15.5150 -15.5150 -13.8877 -13.8877 -13.6249 -13.6249 6.1794 6.1794 8.0636 8.0636 11.8051 11.8051 13.2941 13.2941 16.6020 16.6020 16.6889 16.6889 19.1054 19.1054 k = 0.1944 0.5701 0.2349 ( 978 PWs) bands (ev): -36.1247 -36.1247 -15.5132 -15.5132 -13.8872 -13.8872 -13.6160 -13.6160 6.1449 6.1449 8.0777 8.0777 11.8938 11.8938 13.2132 13.2132 16.5862 16.5862 16.7094 16.7094 19.1300 19.1300 k = 0.1856 0.5670 0.2395 ( 978 PWs) bands (ev): -36.1259 -36.1259 -15.5115 -15.5115 -13.8868 -13.8868 -13.6070 -13.6070 6.1083 6.1083 8.0952 8.0952 11.9835 11.9835 13.1355 13.1355 16.5688 16.5688 16.7306 16.7306 19.1533 19.1533 k = 0.1767 0.5640 0.2440 ( 980 PWs) bands (ev): -36.1271 -36.1271 -15.5098 -15.5098 -13.8864 -13.8864 -13.5982 -13.5982 6.0703 6.0703 8.1158 8.1158 12.0739 12.0739 13.0609 13.0609 16.5505 16.5505 16.7520 16.7520 19.1747 19.1747 k = 0.1679 0.5609 0.2486 ( 982 PWs) bands (ev): -36.1283 -36.1283 -15.5083 -15.5083 -13.8860 -13.8860 -13.5894 -13.5894 6.0313 6.0313 8.1386 8.1386 12.1651 12.1651 12.9895 12.9895 16.5315 16.5315 16.7731 16.7731 19.1930 19.1930 k = 0.1591 0.5579 0.2532 ( 984 PWs) bands (ev): -36.1294 -36.1294 -15.5068 -15.5068 -13.8856 -13.8856 -13.5809 -13.5809 5.9919 5.9919 8.1634 8.1634 12.2567 12.2567 12.9216 12.9216 16.5120 16.5120 16.7939 16.7939 19.2057 19.2057 k = 0.1502 0.5548 0.2577 ( 982 PWs) bands (ev): -36.1305 -36.1305 -15.5054 -15.5054 -13.8851 -13.8851 -13.5725 -13.5725 5.9524 5.9524 8.1896 8.1896 12.3484 12.3484 12.8573 12.8573 16.4921 16.4921 16.8142 16.8142 19.2080 19.2080 k = 0.1414 0.5518 0.2623 ( 980 PWs) bands (ev): -36.1315 -36.1315 -15.5041 -15.5041 -13.8847 -13.8847 -13.5644 -13.5644 5.9133 5.9133 8.2166 8.2166 12.4398 12.4398 12.7969 12.7969 16.4720 16.4720 16.8339 16.8339 19.1897 19.1897 k = 0.1326 0.5488 0.2669 ( 982 PWs) bands (ev): -36.1326 -36.1326 -15.5029 -15.5029 -13.8843 -13.8843 -13.5566 -13.5566 5.8750 5.8750 8.2441 8.2441 12.5294 12.5294 12.7416 12.7416 16.4519 16.4519 16.8528 16.8528 19.1354 19.1354 k = 0.1237 0.5457 0.2714 ( 984 PWs) bands (ev): -36.1335 -36.1335 -15.5018 -15.5018 -13.8839 -13.8839 -13.5491 -13.5491 5.8378 5.8378 8.2717 8.2717 12.6090 12.6090 12.6994 12.6994 16.4320 16.4320 16.8710 16.8710 19.0377 19.0377 k = 0.1149 0.5427 0.2760 ( 984 PWs) bands (ev): -36.1345 -36.1345 -15.5007 -15.5007 -13.8834 -13.8834 -13.5419 -13.5419 5.8020 5.8020 8.2989 8.2989 12.6163 12.6163 12.7320 12.7320 16.4126 16.4126 16.8882 16.8882 18.9096 18.9096 k = 0.1060 0.5396 0.2805 ( 986 PWs) bands (ev): -36.1353 -36.1353 -15.4998 -15.4998 -13.8830 -13.8830 -13.5351 -13.5351 5.7679 5.7679 8.3255 8.3255 12.5762 12.5762 12.8142 12.8142 16.3938 16.3938 16.9046 16.9046 18.7680 18.7680 k = 0.0972 0.5366 0.2851 ( 987 PWs) bands (ev): -36.1361 -36.1361 -15.4989 -15.4989 -13.8826 -13.8826 -13.5288 -13.5288 5.7357 5.7357 8.3511 8.3511 12.5345 12.5345 12.8996 12.8996 16.3761 16.3761 16.9199 16.9199 18.6233 18.6233 k = 0.0884 0.5336 0.2897 ( 989 PWs) bands (ev): -36.1369 -36.1369 -15.4981 -15.4981 -13.8823 -13.8823 -13.5229 -13.5229 5.7056 5.7056 8.3755 8.3755 12.4955 12.4955 12.9834 12.9834 16.3595 16.3595 16.9341 16.9341 18.4809 18.4809 k = 0.0795 0.5305 0.2942 ( 991 PWs) bands (ev): -36.1376 -36.1376 -15.4974 -15.4974 -13.8819 -13.8819 -13.5175 -13.5175 5.6779 5.6779 8.3983 8.3983 12.4597 12.4597 13.0641 13.0641 16.3444 16.3444 16.9471 16.9471 18.3441 18.3441 k = 0.0707 0.5275 0.2988 ( 991 PWs) bands (ev): -36.1382 -36.1382 -15.4968 -15.4968 -13.8816 -13.8816 -13.5126 -13.5126 5.6527 5.6527 8.4193 8.4193 12.4274 12.4274 13.1406 13.1406 16.3308 16.3308 16.9590 16.9590 18.2151 18.2151 k = 0.0619 0.5244 0.3034 ( 991 PWs) bands (ev): -36.1388 -36.1388 -15.4963 -15.4963 -13.8813 -13.8813 -13.5082 -13.5082 5.6302 5.6302 8.4384 8.4384 12.3989 12.3989 13.2120 13.2120 16.3190 16.3190 16.9696 16.9696 18.0959 18.0959 k = 0.0530 0.5214 0.3079 ( 989 PWs) bands (ev): -36.1392 -36.1392 -15.4958 -15.4958 -13.8811 -13.8811 -13.5043 -13.5043 5.6104 5.6104 8.4553 8.4553 12.3740 12.3740 13.2769 13.2769 16.3091 16.3091 16.9789 16.9789 17.9880 17.9880 k = 0.0442 0.5184 0.3125 ( 989 PWs) bands (ev): -36.1396 -36.1396 -15.4954 -15.4954 -13.8808 -13.8808 -13.5010 -13.5010 5.5935 5.5935 8.4699 8.4699 12.3529 12.3529 13.3345 13.3345 16.3010 16.3010 16.9868 16.9868 17.8931 17.8931 k = 0.0353 0.5153 0.3170 ( 989 PWs) bands (ev): -36.1399 -36.1399 -15.4951 -15.4951 -13.8806 -13.8806 -13.4983 -13.4983 5.5796 5.5796 8.4820 8.4820 12.3356 12.3356 13.3835 13.3835 16.2947 16.2947 16.9934 16.9934 17.8127 17.8127 k = 0.0265 0.5123 0.3216 ( 989 PWs) bands (ev): -36.1402 -36.1402 -15.4948 -15.4948 -13.8805 -13.8805 -13.4962 -13.4962 5.5687 5.5687 8.4916 8.4916 12.3222 12.3222 13.4229 13.4229 16.2901 16.2901 16.9985 16.9985 17.7483 17.7483 k = 0.0177 0.5092 0.3262 ( 989 PWs) bands (ev): -36.1404 -36.1404 -15.4946 -15.4946 -13.8804 -13.8804 -13.4947 -13.4947 5.5608 5.5608 8.4985 8.4985 12.3126 12.3126 13.4518 13.4518 16.2870 16.2870 17.0022 17.0022 17.7013 17.7013 k = 0.0088 0.5062 0.3307 ( 991 PWs) bands (ev): -36.1405 -36.1405 -15.4945 -15.4945 -13.8803 -13.8803 -13.4937 -13.4937 5.5561 5.5561 8.5026 8.5026 12.3068 12.3068 13.4694 13.4694 16.2852 16.2852 17.0044 17.0044 17.6725 17.6725 k = 0.0000 0.5032 0.3353 ( 996 PWs) bands (ev): -36.1406 -36.1406 -15.4945 -15.4945 -13.8803 -13.8803 -13.4934 -13.4934 5.5545 5.5545 8.5040 8.5040 12.3048 12.3048 13.4753 13.4753 16.2846 16.2846 17.0052 17.0052 17.6629 17.6629 k = 0.0000 0.5032 0.3353 ( 996 PWs) bands (ev): -36.1406 -36.1406 -15.4945 -15.4945 -13.8803 -13.8803 -13.4934 -13.4934 5.5545 5.5545 8.5040 8.5040 12.3048 12.3048 13.4753 13.4753 16.2846 16.2846 17.0052 17.0052 17.6629 17.6629 k = 0.0056 0.4982 0.3427 ( 994 PWs) bands (ev): -36.1406 -36.1406 -15.4945 -15.4945 -13.8803 -13.8803 -13.4937 -13.4937 5.5564 5.5564 8.5023 8.5023 12.3025 12.3025 13.4769 13.4769 16.2844 16.2844 17.0039 17.0039 17.6720 17.6720 k = 0.0111 0.4932 0.3502 ( 992 PWs) bands (ev): -36.1405 -36.1405 -15.4945 -15.4945 -13.8804 -13.8804 -13.4944 -13.4944 5.5621 5.5621 8.4972 8.4972 12.2955 12.2955 13.4815 13.4815 16.2837 16.2837 17.0006 17.0006 17.6991 17.6991 k = 0.0167 0.4883 0.3576 ( 988 PWs) bands (ev): -36.1403 -36.1403 -15.4946 -15.4946 -13.8805 -13.8805 -13.4956 -13.4956 5.5715 5.5715 8.4888 8.4888 12.2840 12.2840 13.4891 13.4891 16.2827 16.2827 16.9963 16.9963 17.7427 17.7427 k = 0.0222 0.4833 0.3651 ( 988 PWs) bands (ev): -36.1402 -36.1402 -15.4947 -15.4947 -13.8807 -13.8807 -13.4973 -13.4973 5.5846 5.5846 8.4772 8.4772 12.2680 12.2680 13.4999 13.4999 16.2812 16.2812 16.9926 16.9926 17.8012 17.8012 k = 0.0278 0.4783 0.3725 ( 988 PWs) bands (ev): -36.1400 -36.1400 -15.4948 -15.4948 -13.8810 -13.8810 -13.4995 -13.4995 5.6013 5.6013 8.4623 8.4623 12.2478 12.2478 13.5136 13.5136 16.2792 16.2792 16.9906 16.9906 17.8729 17.8729 k = 0.0333 0.4734 0.3800 ( 988 PWs) bands (ev): -36.1398 -36.1398 -15.4949 -15.4949 -13.8813 -13.8813 -13.5021 -13.5021 5.6217 5.6217 8.4444 8.4444 12.2236 12.2236 13.5304 13.5304 16.2767 16.2767 16.9916 16.9916 17.9563 17.9563 k = 0.0389 0.4684 0.3875 ( 988 PWs) bands (ev): -36.1395 -36.1395 -15.4951 -15.4951 -13.8816 -13.8816 -13.5052 -13.5052 5.6456 5.6456 8.4236 8.4236 12.1957 12.1957 13.5502 13.5502 16.2736 16.2736 16.9962 16.9962 18.0502 18.0502 k = 0.0444 0.4634 0.3949 ( 990 PWs) bands (ev): -36.1392 -36.1392 -15.4953 -15.4953 -13.8819 -13.8819 -13.5087 -13.5087 5.6730 5.6730 8.4001 8.4001 12.1644 12.1644 13.5729 13.5729 16.2699 16.2699 17.0051 17.0051 18.1535 18.1535 k = 0.0500 0.4585 0.4024 ( 990 PWs) bands (ev): -36.1389 -36.1389 -15.4955 -15.4955 -13.8823 -13.8823 -13.5126 -13.5126 5.7038 5.7038 8.3739 8.3739 12.1301 12.1301 13.5986 13.5986 16.2655 16.2655 17.0183 17.0183 18.2653 18.2653 k = 0.0556 0.4535 0.4098 ( 990 PWs) bands (ev): -36.1385 -36.1385 -15.4958 -15.4958 -13.8827 -13.8827 -13.5170 -13.5170 5.7379 5.7379 8.3454 8.3454 12.0930 12.0930 13.6271 13.6271 16.2604 16.2604 17.0361 17.0361 18.3849 18.3849 k = 0.0611 0.4485 0.4173 ( 992 PWs) bands (ev): -36.1382 -36.1382 -15.4961 -15.4961 -13.8831 -13.8831 -13.5217 -13.5217 5.7751 5.7751 8.3148 8.3148 12.0535 12.0535 13.6585 13.6585 16.2545 16.2545 17.0585 17.0585 18.5117 18.5117 k = 0.0667 0.4436 0.4247 ( 992 PWs) bands (ev): -36.1377 -36.1377 -15.4964 -15.4964 -13.8835 -13.8835 -13.5267 -13.5267 5.8153 5.8153 8.2821 8.2821 12.0119 12.0119 13.6926 13.6926 16.2477 16.2477 17.0852 17.0852 18.6449 18.6449 k = 0.0722 0.4386 0.4322 ( 990 PWs) bands (ev): -36.1372 -36.1372 -15.4968 -15.4968 -13.8839 -13.8839 -13.5321 -13.5321 5.8584 5.8584 8.2477 8.2477 11.9687 11.9687 13.7294 13.7294 16.2400 16.2400 17.1162 17.1162 18.7839 18.7839 k = 0.0778 0.4336 0.4396 ( 988 PWs) bands (ev): -36.1367 -36.1367 -15.4972 -15.4972 -13.8842 -13.8842 -13.5379 -13.5379 5.9043 5.9043 8.2118 8.2118 11.9240 11.9240 13.7688 13.7688 16.2313 16.2313 17.1512 17.1512 18.9280 18.9280 k = 0.0833 0.4287 0.4471 ( 984 PWs) bands (ev): -36.1362 -36.1362 -15.4977 -15.4977 -13.8845 -13.8845 -13.5439 -13.5439 5.9528 5.9528 8.1746 8.1746 11.8783 11.8783 13.8107 13.8107 16.2216 16.2216 17.1899 17.1899 19.0719 19.0719 k = 0.0889 0.4237 0.4545 ( 980 PWs) bands (ev): -36.1356 -36.1356 -15.4982 -15.4982 -13.8848 -13.8848 -13.5502 -13.5502 6.0036 6.0036 8.1364 8.1364 11.8318 11.8318 13.8549 13.8549 16.2108 16.2108 17.2320 17.2320 19.0589 19.0589 k = 0.0944 0.4188 0.4620 ( 980 PWs) bands (ev): -36.1350 -36.1350 -15.4987 -15.4987 -13.8851 -13.8851 -13.5567 -13.5567 6.0567 6.0567 8.0973 8.0973 11.7848 11.7848 13.9013 13.9013 16.1989 16.1989 17.2773 17.2773 18.9992 18.9992 k = 0.1000 0.4138 0.4694 ( 982 PWs) bands (ev): -36.1345 -36.1345 -15.4993 -15.4993 -13.8852 -13.8852 -13.5634 -13.5634 6.1117 6.1117 8.0575 8.0575 11.7376 11.7376 13.9497 13.9497 16.1860 16.1860 17.3254 17.3254 18.9384 18.9384 k = 0.1056 0.4088 0.4769 ( 980 PWs) bands (ev): -36.1339 -36.1339 -15.4999 -15.4999 -13.8853 -13.8853 -13.5703 -13.5703 6.1685 6.1685 8.0174 8.0174 11.6904 11.6904 14.0000 14.0000 16.1721 16.1721 17.3760 17.3760 18.8779 18.8779 k = 0.1111 0.4039 0.4843 ( 980 PWs) bands (ev): -36.1333 -36.1333 -15.5006 -15.5006 -13.8853 -13.8853 -13.5774 -13.5774 6.2268 6.2268 7.9771 7.9771 11.6435 11.6435 14.0517 14.0517 16.1572 16.1572 17.4288 17.4288 18.8181 18.8181 k = 0.1167 0.3989 0.4918 ( 980 PWs) bands (ev): -36.1327 -36.1327 -15.5013 -15.5013 -13.8852 -13.8852 -13.5847 -13.5847 6.2865 6.2865 7.9368 7.9368 11.5970 11.5970 14.1047 14.1047 16.1417 16.1417 17.4836 17.4836 18.7597 18.7597 k = 0.1222 0.3939 0.4992 ( 978 PWs) bands (ev): -36.1320 -36.1320 -15.5020 -15.5020 -13.8849 -13.8849 -13.5920 -13.5920 6.3472 6.3472 7.8967 7.8967 11.5513 11.5513 14.1587 14.1587 16.1257 16.1257 17.5399 17.5399 18.7031 18.7031 k = 0.1278 0.3890 0.5067 ( 980 PWs) bands (ev): -36.1315 -36.1315 -15.5028 -15.5028 -13.8846 -13.8846 -13.5994 -13.5994 6.4087 6.4087 7.8570 7.8570 11.5064 11.5064 14.2131 14.2131 16.1095 16.1095 17.5975 17.5975 18.6488 18.6488 k = 0.1333 0.3840 0.5141 ( 980 PWs) bands (ev): -36.1309 -36.1309 -15.5036 -15.5036 -13.8841 -13.8841 -13.6069 -13.6069 6.4708 6.4708 7.8179 7.8179 11.4625 11.4625 14.2676 14.2676 16.0935 16.0935 17.6560 17.6560 18.5972 18.5972 k = 0.1389 0.3790 0.5216 ( 980 PWs) bands (ev): -36.1303 -36.1303 -15.5044 -15.5044 -13.8835 -13.8835 -13.6145 -13.6145 6.5331 6.5331 7.7795 7.7795 11.4198 11.4198 14.3215 14.3215 16.0784 16.0784 17.7152 17.7152 18.5487 18.5487 k = 0.1444 0.3741 0.5290 ( 980 PWs) bands (ev): -36.1297 -36.1297 -15.5052 -15.5052 -13.8827 -13.8827 -13.6220 -13.6220 6.5953 6.5953 7.7421 7.7421 11.3784 11.3784 14.3744 14.3744 16.0646 16.0646 17.7746 17.7746 18.5035 18.5035 k = 0.1500 0.3691 0.5365 ( 980 PWs) bands (ev): -36.1291 -36.1291 -15.5061 -15.5061 -13.8819 -13.8819 -13.6295 -13.6295 6.6571 6.6571 7.7057 7.7057 11.3385 11.3385 14.4254 14.4254 16.0529 16.0529 17.8340 17.8340 18.4620 18.4620 k = 0.1556 0.3641 0.5439 ( 984 PWs) bands (ev): -36.1286 -36.1286 -15.5070 -15.5070 -13.8808 -13.8808 -13.6369 -13.6369 6.7181 6.7181 7.6706 7.6706 11.3001 11.3001 14.4739 14.4739 16.0441 16.0441 17.8930 17.8930 18.4242 18.4242 k = 0.1611 0.3592 0.5514 ( 982 PWs) bands (ev): -36.1280 -36.1280 -15.5079 -15.5079 -13.8796 -13.8796 -13.6443 -13.6443 6.7782 6.7782 7.6369 7.6369 11.2635 11.2635 14.5191 14.5191 16.0389 16.0389 17.9514 17.9514 18.3904 18.3904 k = 0.1667 0.3542 0.5588 ( 980 PWs) bands (ev): -36.1274 -36.1274 -15.5087 -15.5087 -13.8783 -13.8783 -13.6516 -13.6516 6.8369 6.8369 7.6047 7.6047 11.2286 11.2286 14.5603 14.5603 16.0383 16.0383 18.0087 18.0087 18.3609 18.3609 k = 0.1722 0.3492 0.5663 ( 978 PWs) bands (ev): -36.1269 -36.1269 -15.5096 -15.5096 -13.8769 -13.8769 -13.6587 -13.6587 6.8938 6.8938 7.5742 7.5742 11.1956 11.1956 14.5966 14.5966 16.0428 16.0428 18.0645 18.0645 18.3356 18.3356 k = 0.1778 0.3443 0.5737 ( 978 PWs) bands (ev): -36.1264 -36.1264 -15.5104 -15.5104 -13.8753 -13.8753 -13.6656 -13.6656 6.9486 6.9486 7.5454 7.5454 11.1645 11.1645 14.6278 14.6278 16.0529 16.0529 18.1185 18.1185 18.3148 18.3148 k = 0.1833 0.3393 0.5812 ( 978 PWs) bands (ev): -36.1259 -36.1259 -15.5113 -15.5113 -13.8736 -13.8736 -13.6723 -13.6723 7.0009 7.0009 7.5186 7.5186 11.1355 11.1355 14.6533 14.6533 16.0689 16.0689 18.1701 18.1701 18.2988 18.2988 k = 0.1889 0.3343 0.5886 ( 982 PWs) bands (ev): -36.1256 -36.1256 -15.5121 -15.5121 -13.8719 -13.8719 -13.6788 -13.6788 7.0503 7.0503 7.4938 7.4938 11.1085 11.1085 14.6733 14.6733 16.0906 16.0906 18.2180 18.2180 18.2885 18.2885 k = 0.1944 0.3294 0.5961 ( 982 PWs) bands (ev): -36.1251 -36.1251 -15.5128 -15.5128 -13.8701 -13.8701 -13.6850 -13.6850 7.0964 7.0964 7.4713 7.4713 11.0837 11.0837 14.6879 14.6879 16.1176 16.1176 18.2563 18.2563 18.2898 18.2898 k = 0.2000 0.3244 0.6035 ( 984 PWs) bands (ev): -36.1248 -36.1248 -15.5135 -15.5135 -13.8682 -13.8682 -13.6908 -13.6908 7.1388 7.1388 7.4512 7.4512 11.0611 11.0611 14.6977 14.6977 16.1489 16.1489 18.2687 18.2687 18.3189 18.3189 k = 0.2056 0.3194 0.6110 ( 986 PWs) bands (ev): -36.1245 -36.1245 -15.5142 -15.5142 -13.8664 -13.8664 -13.6963 -13.6963 7.1770 7.1770 7.4337 7.4337 11.0408 11.0408 14.7034 14.7034 16.1834 16.1834 18.2742 18.2742 18.3567 18.3567 k = 0.2111 0.3145 0.6184 ( 990 PWs) bands (ev): -36.1242 -36.1242 -15.5148 -15.5148 -13.8646 -13.8646 -13.7013 -13.7013 7.2104 7.2104 7.4192 7.4192 11.0228 11.0228 14.7059 14.7059 16.2195 16.2195 18.2834 18.2834 18.3924 18.3924 k = 0.2167 0.3095 0.6259 ( 990 PWs) bands (ev): -36.1240 -36.1240 -15.5153 -15.5153 -13.8629 -13.8629 -13.7058 -13.7058 7.2385 7.2385 7.4080 7.4080 11.0071 11.0071 14.7059 14.7059 16.2557 16.2557 18.2981 18.2981 18.4244 18.4244 k = 0.2222 0.3046 0.6333 ( 988 PWs) bands (ev): -36.1237 -36.1237 -15.5157 -15.5157 -13.8613 -13.8613 -13.7098 -13.7098 7.2607 7.2607 7.4005 7.4005 10.9937 10.9937 14.7043 14.7043 16.2902 16.2902 18.3190 18.3190 18.4523 18.4523 k = 0.2278 0.2996 0.6408 ( 986 PWs) bands (ev): -36.1235 -36.1235 -15.5161 -15.5161 -13.8599 -13.8599 -13.7131 -13.7131 7.2767 7.2767 7.3969 7.3969 10.9828 10.9828 14.7019 14.7019 16.3214 16.3214 18.3463 18.3463 18.4755 18.4755 k = 0.2333 0.2946 0.6482 ( 984 PWs) bands (ev): -36.1233 -36.1233 -15.5164 -15.5164 -13.8588 -13.8588 -13.7158 -13.7158 7.2868 7.2868 7.3965 7.3965 10.9743 10.9743 14.6994 14.6994 16.3476 16.3476 18.3804 18.3804 18.4937 18.4937 k = 0.2389 0.2897 0.6557 ( 982 PWs) bands (ev): -36.1232 -36.1232 -15.5166 -15.5166 -13.8579 -13.8579 -13.7177 -13.7177 7.2924 7.2924 7.3980 7.3980 10.9682 10.9682 14.6972 14.6972 16.3674 16.3674 18.4205 18.4205 18.5068 18.5068 k = 0.2444 0.2847 0.6631 ( 986 PWs) bands (ev): -36.1232 -36.1232 -15.5168 -15.5168 -13.8574 -13.8574 -13.7189 -13.7189 7.2950 7.2950 7.3996 7.3996 10.9645 10.9645 14.6957 14.6957 16.3797 16.3797 18.4634 18.4634 18.5142 18.5142 k = 0.2500 0.2797 0.6706 ( 988 PWs) bands (ev): -36.1232 -36.1232 -15.5168 -15.5168 -13.8572 -13.8572 -13.7193 -13.7193 7.2957 7.2957 7.4003 7.4003 10.9632 10.9632 14.6952 14.6952 16.3839 16.3839 18.4897 18.4897 18.5153 18.5153 k = 0.2500 0.2797 0.6706 ( 988 PWs) bands (ev): -36.1232 -36.1232 -15.5168 -15.5168 -13.8572 -13.8572 -13.7193 -13.7193 7.2957 7.2957 7.4003 7.4003 10.9632 10.9632 14.6952 14.6952 16.3839 16.3839 18.4897 18.4897 18.5153 18.5153 k = 0.2547 0.2850 0.6627 ( 986 PWs) bands (ev): -36.1232 -36.1232 -15.5168 -15.5168 -13.8574 -13.8574 -13.7190 -13.7190 7.2923 7.2923 7.4031 7.4031 10.9621 10.9621 14.6981 14.6981 16.3816 16.3816 18.4662 18.4662 18.5124 18.5124 k = 0.2594 0.2903 0.6547 ( 986 PWs) bands (ev): -36.1232 -36.1232 -15.5168 -15.5168 -13.8581 -13.8581 -13.7178 -13.7178 7.2826 7.2826 7.4108 7.4108 10.9587 10.9587 14.7069 14.7069 16.3747 16.3747 18.4362 18.4362 18.4854 18.4854 k = 0.2642 0.2956 0.6468 ( 988 PWs) bands (ev): -36.1233 -36.1233 -15.5168 -15.5168 -13.8592 -13.8592 -13.7159 -13.7159 7.2683 7.2683 7.4220 7.4220 10.9530 10.9530 14.7213 14.7213 16.3635 16.3635 18.4054 18.4054 18.4535 18.4535 k = 0.2689 0.3008 0.6389 ( 989 PWs) bands (ev): -36.1234 -36.1234 -15.5168 -15.5168 -13.8608 -13.8608 -13.7134 -13.7134 7.2511 7.2511 7.4352 7.4352 10.9452 10.9452 14.7411 14.7411 16.3485 16.3485 18.3693 18.3693 18.4263 18.4263 k = 0.2736 0.3061 0.6310 ( 989 PWs) bands (ev): -36.1234 -36.1234 -15.5168 -15.5168 -13.8627 -13.8627 -13.7102 -13.7102 7.2321 7.2321 7.4494 7.4494 10.9354 10.9354 14.7658 14.7658 16.3302 16.3302 18.3260 18.3260 18.4071 18.4071 k = 0.2783 0.3114 0.6231 ( 989 PWs) bands (ev): -36.1235 -36.1235 -15.5169 -15.5169 -13.8650 -13.8650 -13.7066 -13.7066 7.2121 7.2121 7.4638 7.4638 10.9240 10.9240 14.7949 14.7949 16.3091 16.3091 18.2770 18.2770 18.3944 18.3944 k = 0.2830 0.3167 0.6151 ( 987 PWs) bands (ev): -36.1236 -36.1236 -15.5170 -15.5170 -13.8675 -13.8675 -13.7025 -13.7025 7.1917 7.1917 7.4780 7.4780 10.9111 10.9111 14.8277 14.8277 16.2857 16.2857 18.2243 18.2243 18.3865 18.3865 k = 0.2877 0.3220 0.6072 ( 985 PWs) bands (ev): -36.1236 -36.1236 -15.5171 -15.5171 -13.8702 -13.8702 -13.6982 -13.6982 7.1715 7.1715 7.4917 7.4917 10.8972 10.8972 14.8635 14.8635 16.2607 16.2607 18.1691 18.1691 18.3823 18.3823 k = 0.2925 0.3272 0.5993 ( 985 PWs) bands (ev): -36.1237 -36.1237 -15.5172 -15.5172 -13.8730 -13.8730 -13.6936 -13.6936 7.1516 7.1516 7.5046 7.5046 10.8824 10.8824 14.9014 14.9014 16.2346 16.2346 18.1123 18.1123 18.3812 18.3812 k = 0.2972 0.3325 0.5914 ( 985 PWs) bands (ev): -36.1237 -36.1237 -15.5174 -15.5174 -13.8759 -13.8759 -13.6889 -13.6889 7.1325 7.1325 7.5164 7.5164 10.8670 10.8670 14.9404 14.9404 16.2080 16.2080 18.0546 18.0546 18.3825 18.3825 k = 0.3019 0.3378 0.5835 ( 985 PWs) bands (ev): -36.1238 -36.1238 -15.5176 -15.5176 -13.8789 -13.8789 -13.6842 -13.6842 7.1145 7.1145 7.5270 7.5270 10.8515 10.8515 14.9796 14.9796 16.1814 16.1814 17.9970 17.9970 18.3860 18.3860 k = 0.3066 0.3431 0.5755 ( 991 PWs) bands (ev): -36.1239 -36.1239 -15.5179 -15.5179 -13.8819 -13.8819 -13.6795 -13.6795 7.0978 7.0978 7.5361 7.5361 10.8360 10.8360 15.0179 15.0179 16.1554 16.1554 17.9402 17.9402 18.3911 18.3911 k = 0.3113 0.3483 0.5676 ( 991 PWs) bands (ev): -36.1239 -36.1239 -15.5182 -15.5182 -13.8848 -13.8848 -13.6750 -13.6750 7.0826 7.0826 7.5436 7.5436 10.8209 10.8209 15.0540 15.0540 16.1304 16.1304 17.8854 17.8854 18.3976 18.3976 k = 0.3160 0.3536 0.5597 ( 990 PWs) bands (ev): -36.1239 -36.1239 -15.5185 -15.5185 -13.8877 -13.8877 -13.6706 -13.6706 7.0692 7.0692 7.5494 7.5494 10.8063 10.8063 15.0870 15.0870 16.1068 16.1068 17.8335 17.8335 18.4051 18.4051 k = 0.3208 0.3589 0.5518 ( 994 PWs) bands (ev): -36.1239 -36.1239 -15.5189 -15.5189 -13.8904 -13.8904 -13.6665 -13.6665 7.0577 7.0577 7.5532 7.5532 10.7926 10.7926 15.1154 15.1154 16.0850 16.0850 17.7856 17.7856 18.4135 18.4135 k = 0.3255 0.3642 0.5439 ( 992 PWs) bands (ev): -36.1238 -36.1238 -15.5193 -15.5193 -13.8931 -13.8931 -13.6626 -13.6626 7.0484 7.0484 7.5551 7.5551 10.7798 10.7798 15.1381 15.1381 16.0654 16.0654 17.7427 17.7427 18.4225 18.4225 k = 0.3302 0.3695 0.5359 ( 990 PWs) bands (ev): -36.1237 -36.1237 -15.5197 -15.5197 -13.8956 -13.8956 -13.6591 -13.6591 7.0414 7.0414 7.5550 7.5550 10.7682 10.7682 15.1541 15.1541 16.0483 16.0483 17.7060 17.7060 18.4318 18.4318 k = 0.3349 0.3747 0.5280 ( 990 PWs) bands (ev): -36.1236 -36.1236 -15.5202 -15.5202 -13.8979 -13.8979 -13.6559 -13.6559 7.0369 7.0369 7.5526 7.5526 10.7578 10.7578 15.1621 15.1621 16.0338 16.0338 17.6764 17.6764 18.4414 18.4414 k = 0.3396 0.3800 0.5201 ( 988 PWs) bands (ev): -36.1234 -36.1234 -15.5207 -15.5207 -13.9001 -13.9001 -13.6532 -13.6532 7.0350 7.0350 7.5479 7.5479 10.7489 10.7489 15.1616 15.1616 16.0224 16.0224 17.6545 17.6545 18.4510 18.4510 k = 0.3443 0.3853 0.5122 ( 990 PWs) bands (ev): -36.1233 -36.1233 -15.5212 -15.5212 -13.9022 -13.9022 -13.6509 -13.6509 7.0357 7.0357 7.5409 7.5409 10.7414 10.7414 15.1519 15.1519 16.0141 16.0141 17.6410 17.6410 18.4605 18.4605 k = 0.3491 0.3906 0.5043 ( 986 PWs) bands (ev): -36.1230 -36.1230 -15.5218 -15.5218 -13.9040 -13.9040 -13.6490 -13.6490 7.0393 7.0393 7.5316 7.5316 10.7355 10.7355 15.1328 15.1328 16.0092 16.0092 17.6360 17.6360 18.4697 18.4697 k = 0.3538 0.3958 0.4963 ( 986 PWs) bands (ev): -36.1228 -36.1228 -15.5224 -15.5224 -13.9057 -13.9057 -13.6477 -13.6477 7.0457 7.0457 7.5199 7.5199 10.7312 10.7312 15.1044 15.1044 16.0077 16.0077 17.6393 17.6393 18.4786 18.4786 k = 0.3585 0.4011 0.4884 ( 986 PWs) bands (ev): -36.1225 -36.1225 -15.5230 -15.5230 -13.9071 -13.9071 -13.6469 -13.6469 7.0550 7.0550 7.5059 7.5059 10.7284 10.7284 15.0672 15.0672 16.0098 16.0098 17.6506 17.6506 18.4870 18.4870 k = 0.3632 0.4064 0.4805 ( 986 PWs) bands (ev): -36.1221 -36.1221 -15.5236 -15.5236 -13.9084 -13.9084 -13.6465 -13.6465 7.0672 7.0672 7.4895 7.4895 10.7272 10.7272 15.0218 15.0218 16.0155 16.0155 17.6692 17.6692 18.4948 18.4948 k = 0.3679 0.4117 0.4726 ( 984 PWs) bands (ev): -36.1218 -36.1218 -15.5243 -15.5243 -13.9095 -13.9095 -13.6467 -13.6467 7.0824 7.0824 7.4709 7.4709 10.7275 10.7275 14.9692 14.9692 16.0250 16.0250 17.6941 17.6941 18.5019 18.5019 k = 0.3726 0.4170 0.4647 ( 982 PWs) bands (ev): -36.1213 -36.1213 -15.5250 -15.5250 -13.9103 -13.9103 -13.6475 -13.6475 7.1006 7.1006 7.4501 7.4501 10.7292 10.7292 14.9104 14.9104 16.0382 16.0382 17.7243 17.7243 18.5081 18.5081 k = 0.3774 0.4222 0.4567 ( 979 PWs) bands (ev): -36.1209 -36.1209 -15.5258 -15.5258 -13.9110 -13.9110 -13.6487 -13.6487 7.1216 7.1216 7.4273 7.4273 10.7324 10.7324 14.8466 14.8466 16.0550 16.0550 17.7589 17.7589 18.5134 18.5134 k = 0.3821 0.4275 0.4488 ( 977 PWs) bands (ev): -36.1204 -36.1204 -15.5265 -15.5265 -13.9115 -13.9115 -13.6504 -13.6504 7.1453 7.1453 7.4027 7.4027 10.7367 10.7367 14.7787 14.7787 16.0756 16.0756 17.7967 17.7967 18.5177 18.5177 k = 0.3868 0.4328 0.4409 ( 981 PWs) bands (ev): -36.1199 -36.1199 -15.5273 -15.5273 -13.9118 -13.9118 -13.6527 -13.6527 7.1712 7.1712 7.3767 7.3767 10.7421 10.7421 14.7081 14.7081 16.0998 16.0998 17.8367 17.8367 18.5208 18.5208 k = 0.3915 0.4381 0.4330 ( 983 PWs) bands (ev): -36.1194 -36.1194 -15.5281 -15.5281 -13.9119 -13.9119 -13.6554 -13.6554 7.1985 7.1985 7.3504 7.3504 10.7483 10.7483 14.6358 14.6358 16.1276 16.1276 17.8777 17.8777 18.5227 18.5227 k = 0.3962 0.4433 0.4251 ( 983 PWs) bands (ev): -36.1188 -36.1188 -15.5290 -15.5290 -13.9119 -13.9119 -13.6585 -13.6585 7.2239 7.2239 7.3270 7.3270 10.7553 10.7553 14.5629 14.5629 16.1588 16.1588 17.9190 17.9190 18.5234 18.5234 k = 0.4009 0.4486 0.4171 ( 983 PWs) bands (ev): -36.1182 -36.1182 -15.5298 -15.5298 -13.9117 -13.9117 -13.6621 -13.6621 7.2359 7.2359 7.3180 7.3180 10.7626 10.7626 14.4903 14.4903 16.1933 16.1933 17.9596 17.9596 18.5226 18.5226 k = 0.4057 0.4539 0.4092 ( 981 PWs) bands (ev): -36.1176 -36.1176 -15.5307 -15.5307 -13.9113 -13.9113 -13.6660 -13.6660 7.2214 7.2214 7.3367 7.3367 10.7700 10.7700 14.4191 14.4191 16.2311 16.2311 17.9987 17.9987 18.5204 18.5204 k = 0.4104 0.4592 0.4013 ( 982 PWs) bands (ev): -36.1169 -36.1169 -15.5317 -15.5317 -13.9108 -13.9108 -13.6704 -13.6704 7.1922 7.1922 7.3712 7.3712 10.7772 10.7772 14.3503 14.3503 16.2719 16.2719 18.0354 18.0354 18.5166 18.5166 k = 0.4151 0.4645 0.3934 ( 982 PWs) bands (ev): -36.1162 -36.1162 -15.5326 -15.5326 -13.9101 -13.9101 -13.6750 -13.6750 7.1577 7.1577 7.4122 7.4122 10.7838 10.7838 14.2847 14.2847 16.3155 16.3155 18.0691 18.0691 18.5114 18.5114 k = 0.4198 0.4697 0.3855 ( 982 PWs) bands (ev): -36.1155 -36.1155 -15.5336 -15.5336 -13.9094 -13.9094 -13.6799 -13.6799 7.1207 7.1207 7.4569 7.4569 10.7894 10.7894 14.2232 14.2232 16.3617 16.3617 18.0990 18.0990 18.5046 18.5046 k = 0.4245 0.4750 0.3775 ( 980 PWs) bands (ev): -36.1148 -36.1148 -15.5346 -15.5346 -13.9085 -13.9085 -13.6850 -13.6850 7.0820 7.0820 7.5045 7.5045 10.7936 10.7936 14.1667 14.1667 16.4102 16.4102 18.1246 18.1246 18.4962 18.4962 k = 0.4292 0.4803 0.3696 ( 982 PWs) bands (ev): -36.1141 -36.1141 -15.5357 -15.5357 -13.9076 -13.9076 -13.6903 -13.6903 7.0421 7.0421 7.5543 7.5543 10.7960 10.7960 14.1160 14.1160 16.4609 16.4609 18.1451 18.1451 18.4864 18.4864 k = 0.4340 0.4856 0.3617 ( 982 PWs) bands (ev): -36.1134 -36.1134 -15.5368 -15.5368 -13.9066 -13.9066 -13.6958 -13.6958 7.0015 7.0015 7.6061 7.6061 10.7961 10.7961 14.0719 14.0719 16.5133 16.5133 18.1602 18.1602 18.4753 18.4753 k = 0.4387 0.4908 0.3538 ( 982 PWs) bands (ev): -36.1126 -36.1126 -15.5379 -15.5379 -13.9056 -13.9056 -13.7012 -13.7012 6.9602 6.9602 7.6595 7.6595 10.7936 10.7936 14.0350 14.0350 16.5670 16.5670 18.1692 18.1692 18.4630 18.4630 k = 0.4434 0.4961 0.3459 ( 982 PWs) bands (ev): -36.1119 -36.1119 -15.5390 -15.5390 -13.9046 -13.9046 -13.7067 -13.7067 6.9186 6.9186 7.7144 7.7144 10.7881 10.7881 14.0061 14.0061 16.6218 16.6218 18.1721 18.1721 18.4498 18.4498 k = 0.4481 0.5014 0.3379 ( 980 PWs) bands (ev): -36.1111 -36.1111 -15.5401 -15.5401 -13.9036 -13.9036 -13.7122 -13.7122 6.8768 6.8768 7.7704 7.7704 10.7794 10.7794 13.9857 13.9857 16.6769 16.6769 18.1684 18.1684 18.4360 18.4360 k = 0.4528 0.5067 0.3300 ( 980 PWs) bands (ev): -36.1103 -36.1103 -15.5413 -15.5413 -13.9026 -13.9026 -13.7175 -13.7175 6.8349 6.8349 7.8273 7.8273 10.7671 10.7671 13.9741 13.9741 16.7319 16.7319 18.1581 18.1581 18.4220 18.4220 k = 0.4575 0.5120 0.3221 ( 980 PWs) bands (ev): -36.1096 -36.1096 -15.5425 -15.5425 -13.9017 -13.9017 -13.7227 -13.7227 6.7931 6.7931 7.8848 7.8848 10.7512 10.7512 13.9718 13.9718 16.7861 16.7861 18.1415 18.1415 18.4084 18.4084 k = 0.4623 0.5172 0.3142 ( 980 PWs) bands (ev): -36.1088 -36.1088 -15.5436 -15.5436 -13.9010 -13.9010 -13.7276 -13.7276 6.7517 6.7517 7.9425 7.9425 10.7318 10.7318 13.9788 13.9788 16.8385 16.8385 18.1187 18.1187 18.3959 18.3959 k = 0.4670 0.5225 0.3063 ( 983 PWs) bands (ev): -36.1082 -36.1082 -15.5448 -15.5448 -13.9003 -13.9003 -13.7322 -13.7322 6.7106 6.7106 8.0002 8.0002 10.7088 10.7088 13.9951 13.9951 16.8882 16.8882 18.0903 18.0903 18.3853 18.3853 k = 0.4717 0.5278 0.2983 ( 983 PWs) bands (ev): -36.1075 -36.1075 -15.5460 -15.5460 -13.8999 -13.8999 -13.7364 -13.7364 6.6703 6.6703 8.0575 8.0575 10.6827 10.6827 14.0206 14.0206 16.9341 16.9341 18.0568 18.0568 18.3778 18.3778 k = 0.4764 0.5331 0.2904 ( 981 PWs) bands (ev): -36.1068 -36.1068 -15.5472 -15.5472 -13.8996 -13.8996 -13.7403 -13.7403 6.6307 6.6307 8.1139 8.1139 10.6539 10.6539 14.0552 14.0552 16.9748 16.9748 18.0189 18.0189 18.3746 18.3746 k = 0.4811 0.5383 0.2825 ( 983 PWs) bands (ev): -36.1061 -36.1061 -15.5483 -15.5483 -13.8996 -13.8996 -13.7437 -13.7437 6.5920 6.5920 8.1691 8.1691 10.6227 10.6227 14.0982 14.0982 17.0091 17.0091 17.9773 17.9773 18.3770 18.3770 k = 0.4858 0.5436 0.2746 ( 981 PWs) bands (ev): -36.1055 -36.1055 -15.5495 -15.5495 -13.8997 -13.8997 -13.7466 -13.7466 6.5543 6.5543 8.2227 8.2227 10.5899 10.5899 14.1492 14.1492 17.0356 17.0356 17.9328 17.9328 18.3864 18.3864 k = 0.4906 0.5489 0.2667 ( 980 PWs) bands (ev): -36.1049 -36.1049 -15.5505 -15.5505 -13.9001 -13.9001 -13.7490 -13.7490 6.5178 6.5178 8.2740 8.2740 10.5562 10.5562 14.2076 14.2076 17.0532 17.0532 17.8861 17.8861 18.4040 18.4040 k = 0.4953 0.5542 0.2587 ( 980 PWs) bands (ev): -36.1043 -36.1043 -15.5516 -15.5516 -13.9007 -13.9007 -13.7508 -13.7508 6.4825 6.4825 8.3225 8.3225 10.5223 10.5223 14.2726 14.2726 17.0609 17.0609 17.8382 17.8382 18.4307 18.4307 k = 0.5000 0.5595 0.2508 ( 982 PWs) bands (ev): -36.1039 -36.1039 -15.5526 -15.5526 -13.9015 -13.9015 -13.7521 -13.7521 6.4487 6.4487 8.3677 8.3677 10.4891 10.4891 14.3433 14.3433 17.0585 17.0585 17.7895 17.7895 18.4670 18.4670 k = 0.5000 0.5595 0.2508 ( 982 PWs) bands (ev): -36.1039 -36.1039 -15.5526 -15.5526 -13.9015 -13.9015 -13.7521 -13.7521 6.4487 6.4487 8.3677 8.3677 10.4891 10.4891 14.3433 14.3433 17.0585 17.0585 17.7895 17.7895 18.4670 18.4670 k = 0.5000 0.5595 0.2404 ( 982 PWs) bands (ev): -36.1032 -36.1032 -15.5538 -15.5538 -13.9029 -13.9029 -13.7533 -13.7533 6.4056 6.4056 8.4244 8.4244 10.4451 10.4451 14.4437 14.4437 17.0488 17.0488 17.7261 17.7261 18.5201 18.5201 k = 0.5000 0.5595 0.2299 ( 984 PWs) bands (ev): -36.1026 -36.1026 -15.5551 -15.5551 -13.9044 -13.9044 -13.7541 -13.7541 6.3638 6.3638 8.4803 8.4803 10.3992 10.3992 14.5510 14.5510 17.0392 17.0392 17.6645 17.6645 18.5707 18.5707 k = 0.5000 0.5595 0.2195 ( 984 PWs) bands (ev): -36.1020 -36.1020 -15.5564 -15.5564 -13.9062 -13.9062 -13.7545 -13.7545 6.3234 6.3234 8.5353 8.5353 10.3522 10.3522 14.6642 14.6642 17.0299 17.0299 17.6048 17.6048 18.6188 18.6188 k = 0.5000 0.5595 0.2090 ( 984 PWs) bands (ev): -36.1014 -36.1014 -15.5577 -15.5577 -13.9082 -13.9082 -13.7545 -13.7545 6.2844 6.2844 8.5892 8.5892 10.3045 10.3045 14.7826 14.7826 17.0208 17.0208 17.5471 17.5471 18.6642 18.6642 k = 0.5000 0.5595 0.1986 ( 978 PWs) bands (ev): -36.1008 -36.1008 -15.5590 -15.5590 -13.9103 -13.9103 -13.7543 -13.7543 6.2470 6.2470 8.6418 8.6418 10.2568 10.2568 14.9053 14.9053 17.0120 17.0120 17.4915 17.4915 18.7069 18.7069 k = 0.5000 0.5595 0.1881 ( 978 PWs) bands (ev): -36.1003 -36.1003 -15.5602 -15.5602 -13.9126 -13.9126 -13.7537 -13.7537 6.2110 6.2110 8.6929 8.6929 10.2095 10.2095 15.0315 15.0315 17.0034 17.0034 17.4380 17.4380 18.7467 18.7467 k = 0.5000 0.5595 0.1777 ( 978 PWs) bands (ev): -36.0997 -36.0997 -15.5615 -15.5615 -13.9150 -13.9150 -13.7530 -13.7530 6.1767 6.1767 8.7425 8.7425 10.1630 10.1630 15.1604 15.1604 16.9951 16.9951 17.3868 17.3868 18.7836 18.7836 k = 0.5000 0.5595 0.1672 ( 978 PWs) bands (ev): -36.0992 -36.0992 -15.5627 -15.5627 -13.9174 -13.9174 -13.7520 -13.7520 6.1440 6.1440 8.7903 8.7903 10.1177 10.1177 15.2913 15.2913 16.9871 16.9871 17.3380 17.3380 18.8175 18.8175 k = 0.5000 0.5595 0.1568 ( 982 PWs) bands (ev): -36.0988 -36.0988 -15.5639 -15.5639 -13.9198 -13.9198 -13.7510 -13.7510 6.1131 6.1131 8.8361 8.8361 10.0739 10.0739 15.4234 15.4234 16.9794 16.9794 17.2916 17.2916 18.8484 18.8484 k = 0.5000 0.5595 0.1463 ( 982 PWs) bands (ev): -36.0983 -36.0983 -15.5651 -15.5651 -13.9223 -13.9223 -13.7498 -13.7498 6.0839 6.0839 8.8800 8.8800 10.0320 10.0320 15.5558 15.5558 16.9720 16.9720 17.2479 17.2479 18.8762 18.8762 k = 0.5000 0.5595 0.1359 ( 982 PWs) bands (ev): -36.0979 -36.0979 -15.5662 -15.5662 -13.9246 -13.9246 -13.7485 -13.7485 6.0565 6.0565 8.9216 8.9216 9.9920 9.9920 15.6877 15.6877 16.9648 16.9648 17.2069 17.2069 18.9009 18.9009 k = 0.5000 0.5595 0.1254 ( 982 PWs) bands (ev): -36.0975 -36.0975 -15.5672 -15.5672 -13.9269 -13.9269 -13.7472 -13.7472 6.0310 6.0310 8.9608 8.9608 9.9543 9.9543 15.8181 15.8181 16.9579 16.9579 17.1689 17.1689 18.9223 18.9223 k = 0.5000 0.5595 0.1150 ( 982 PWs) bands (ev): -36.0971 -36.0971 -15.5682 -15.5682 -13.9291 -13.9291 -13.7460 -13.7460 6.0074 6.0074 8.9975 8.9975 9.9190 9.9190 15.9460 15.9460 16.9512 16.9512 17.1339 17.1339 18.9402 18.9402 k = 0.5000 0.5595 0.1045 ( 980 PWs) bands (ev): -36.0968 -36.0968 -15.5691 -15.5691 -13.9312 -13.9312 -13.7447 -13.7447 5.9858 5.9858 9.0316 9.0316 9.8864 9.8864 16.0704 16.0704 16.9445 16.9445 17.1021 17.1021 18.9545 18.9545 k = 0.5000 0.5595 0.0941 ( 988 PWs) bands (ev): -36.0966 -36.0966 -15.5700 -15.5700 -13.9331 -13.9331 -13.7435 -13.7435 5.9661 5.9661 9.0628 9.0628 9.8564 9.8564 16.1900 16.1900 16.9379 16.9379 17.0737 17.0737 18.9648 18.9648 k = 0.5000 0.5595 0.0836 ( 988 PWs) bands (ev): -36.0963 -36.0963 -15.5708 -15.5708 -13.9348 -13.9348 -13.7423 -13.7423 5.9483 5.9483 9.0911 9.0911 9.8293 9.8293 16.3034 16.3034 16.9312 16.9312 17.0492 17.0492 18.9710 18.9710 k = 0.5000 0.5595 0.0732 ( 992 PWs) bands (ev): -36.0961 -36.0961 -15.5715 -15.5715 -13.9364 -13.9364 -13.7413 -13.7413 5.9326 5.9326 9.1163 9.1163 9.8052 9.8052 16.4092 16.4092 16.9244 16.9244 17.0286 17.0286 18.9729 18.9729 k = 0.5000 0.5595 0.0627 ( 988 PWs) bands (ev): -36.0958 -36.0958 -15.5721 -15.5721 -13.9378 -13.9378 -13.7403 -13.7403 5.9190 5.9190 9.1385 9.1385 9.7841 9.7841 16.5056 16.5056 16.9174 16.9174 17.0121 17.0121 18.9706 18.9706 k = 0.5000 0.5595 0.0523 ( 990 PWs) bands (ev): -36.0957 -36.0957 -15.5726 -15.5726 -13.9390 -13.9390 -13.7395 -13.7395 5.9074 5.9074 9.1574 9.1574 9.7662 9.7662 16.5909 16.5909 16.9103 16.9103 16.9997 16.9997 18.9649 18.9649 k = 0.5000 0.5595 0.0418 ( 990 PWs) bands (ev): -36.0955 -36.0955 -15.5731 -15.5731 -13.9400 -13.9400 -13.7388 -13.7388 5.8979 5.8979 9.1730 9.1730 9.7514 9.7514 16.6631 16.6631 16.9035 16.9035 16.9914 16.9914 18.9570 18.9570 k = 0.5000 0.5595 0.0314 ( 994 PWs) bands (ev): -36.0954 -36.0954 -15.5734 -15.5734 -13.9408 -13.9408 -13.7382 -13.7382 5.8904 5.8904 9.1852 9.1852 9.7399 9.7399 16.7206 16.7206 16.8976 16.8976 16.9866 16.9866 18.9484 18.9484 k = 0.5000 0.5595 0.0209 ( 994 PWs) bands (ev): -36.0954 -36.0954 -15.5737 -15.5737 -13.9414 -13.9414 -13.7378 -13.7378 5.8851 5.8851 9.1940 9.1940 9.7316 9.7316 16.7618 16.7618 16.8930 16.8930 16.9846 16.9846 18.9409 18.9409 k = 0.5000 0.5595 0.0105 ( 994 PWs) bands (ev): -36.0953 -36.0953 -15.5738 -15.5738 -13.9417 -13.9417 -13.7376 -13.7376 5.8819 5.8819 9.1992 9.1992 9.7266 9.7266 16.7865 16.7865 16.8901 16.8901 16.9843 16.9843 18.9357 18.9357 k = 0.5000 0.5595-0.0000 ( 1002 PWs) bands (ev): -36.0954 -36.0954 -15.5739 -15.5739 -13.9418 -13.9418 -13.7375 -13.7375 5.8808 5.8808 9.2010 9.2010 9.7250 9.7250 16.7945 16.7945 16.8890 16.8890 16.9843 16.9843 18.9338 18.9338 k = 0.0000 0.0000 0.6706 ( 978 PWs) bands (ev): -36.1236 -36.1236 -15.5388 -15.5388 -13.9299 -13.9299 -13.5946 -13.5946 6.7993 6.7993 8.0074 8.0074 9.6215 9.6215 16.3560 16.3560 16.6447 16.6447 17.3674 17.3674 19.6894 19.6894 k = 0.0069 0.0078 0.6706 ( 978 PWs) bands (ev): -36.1236 -36.1236 -15.5387 -15.5387 -13.9298 -13.9298 -13.5948 -13.5948 6.7998 6.7998 8.0067 8.0067 9.6233 9.6233 16.3560 16.3560 16.6428 16.6428 17.3685 17.3685 19.6885 19.6885 k = 0.0139 0.0155 0.6706 ( 978 PWs) bands (ev): -36.1236 -36.1236 -15.5386 -15.5386 -13.9295 -13.9295 -13.5953 -13.5953 6.8012 6.8012 8.0046 8.0046 9.6288 9.6288 16.3561 16.3561 16.6371 16.6371 17.3716 17.3716 19.6856 19.6856 k = 0.0208 0.0233 0.6706 ( 976 PWs) bands (ev): -36.1235 -36.1235 -15.5384 -15.5384 -13.9291 -13.9291 -13.5962 -13.5962 6.8036 6.8036 8.0012 8.0012 9.6380 9.6380 16.3562 16.3562 16.6275 16.6275 17.3768 17.3768 19.6808 19.6808 k = 0.0278 0.0311 0.6706 ( 972 PWs) bands (ev): -36.1235 -36.1235 -15.5381 -15.5381 -13.9286 -13.9286 -13.5974 -13.5974 6.8069 6.8069 7.9964 7.9964 9.6508 9.6508 16.3563 16.3563 16.6140 16.6140 17.3840 17.3840 19.6740 19.6740 k = 0.0347 0.0389 0.6706 ( 972 PWs) bands (ev): -36.1235 -36.1235 -15.5378 -15.5378 -13.9278 -13.9278 -13.5990 -13.5990 6.8112 6.8112 7.9902 7.9902 9.6671 9.6671 16.3564 16.3564 16.5963 16.5963 17.3933 17.3933 19.6650 19.6650 k = 0.0417 0.0466 0.6706 ( 972 PWs) bands (ev): -36.1235 -36.1235 -15.5373 -15.5373 -13.9270 -13.9270 -13.6010 -13.6010 6.8164 6.8164 7.9828 7.9828 9.6871 9.6871 16.3564 16.3564 16.5745 16.5745 17.4047 17.4047 19.6536 19.6536 k = 0.0486 0.0544 0.6706 ( 976 PWs) bands (ev): -36.1235 -36.1235 -15.5368 -15.5368 -13.9259 -13.9259 -13.6032 -13.6032 6.8225 6.8225 7.9740 7.9740 9.7105 9.7105 16.3563 16.3563 16.5483 16.5483 17.4180 17.4180 19.6394 19.6394 k = 0.0556 0.0622 0.6706 ( 982 PWs) bands (ev): -36.1236 -36.1236 -15.5362 -15.5362 -13.9247 -13.9247 -13.6058 -13.6058 6.8296 6.8296 7.9639 7.9639 9.7374 9.7374 16.3558 16.3558 16.5176 16.5176 17.4333 17.4333 19.6218 19.6218 k = 0.0625 0.0699 0.6706 ( 982 PWs) bands (ev): -36.1235 -36.1235 -15.5356 -15.5356 -13.9233 -13.9233 -13.6087 -13.6087 6.8376 6.8376 7.9526 7.9526 9.7676 9.7676 16.3545 16.3545 16.4829 16.4829 17.4507 17.4507 19.5987 19.5987 k = 0.0694 0.0777 0.6706 ( 982 PWs) bands (ev): -36.1235 -36.1235 -15.5349 -15.5349 -13.9218 -13.9218 -13.6119 -13.6119 6.8465 6.8465 7.9401 7.9401 9.8011 9.8011 16.3512 16.3512 16.4450 16.4450 17.4701 17.4701 19.5641 19.5641 k = 0.0764 0.0855 0.6706 ( 986 PWs) bands (ev): -36.1236 -36.1236 -15.5341 -15.5341 -13.9201 -13.9201 -13.6154 -13.6154 6.8562 6.8562 7.9264 7.9264 9.8377 9.8377 16.3412 16.3412 16.4085 16.4085 17.4914 17.4914 19.5056 19.5056 k = 0.0833 0.0932 0.6706 ( 986 PWs) bands (ev): -36.1235 -36.1235 -15.5333 -15.5333 -13.9183 -13.9183 -13.6192 -13.6192 6.8669 6.8669 7.9116 7.9116 9.8774 9.8774 16.3128 16.3128 16.3850 16.3850 17.5146 17.5146 19.4246 19.4246 k = 0.0903 0.1010 0.6706 ( 986 PWs) bands (ev): -36.1235 -36.1235 -15.5325 -15.5325 -13.9163 -13.9163 -13.6232 -13.6232 6.8785 6.8785 7.8957 7.8957 9.9200 9.9200 16.2639 16.2639 16.3765 16.3765 17.5397 17.5397 19.3377 19.3377 k = 0.0972 0.1088 0.6706 ( 990 PWs) bands (ev): -36.1236 -36.1236 -15.5316 -15.5316 -13.9141 -13.9141 -13.6275 -13.6275 6.8909 6.8909 7.8788 7.8788 9.9654 9.9654 16.2039 16.2039 16.3737 16.3737 17.5666 17.5666 19.2529 19.2529 k = 0.1042 0.1166 0.6706 ( 1000 PWs) bands (ev): -36.1237 -36.1237 -15.5307 -15.5307 -13.9118 -13.9118 -13.6319 -13.6319 6.9041 6.9041 7.8608 7.8608 10.0133 10.0133 16.1367 16.1367 16.3728 16.3728 17.5952 17.5952 19.1728 19.1728 k = 0.1111 0.1243 0.6706 ( 996 PWs) bands (ev): -36.1236 -36.1236 -15.5298 -15.5298 -13.9093 -13.9093 -13.6366 -13.6366 6.9183 6.9183 7.8420 7.8420 10.0636 10.0636 16.0638 16.0638 16.3727 16.3727 17.6257 17.6257 19.0985 19.0985 k = 0.1181 0.1321 0.6706 ( 996 PWs) bands (ev): -36.1236 -36.1236 -15.5288 -15.5288 -13.9067 -13.9067 -13.6415 -13.6415 6.9332 6.9332 7.8223 7.8223 10.1161 10.1161 15.9858 15.9858 16.3731 16.3731 17.6579 17.6579 19.0303 19.0303 k = 0.1250 0.1399 0.6706 ( 996 PWs) bands (ev): -36.1235 -36.1235 -15.5279 -15.5279 -13.9039 -13.9039 -13.6465 -13.6465 6.9489 6.9489 7.8018 7.8018 10.1705 10.1705 15.9036 15.9036 16.3736 16.3736 17.6918 17.6918 18.9682 18.9682 k = 0.1319 0.1476 0.6706 ( 996 PWs) bands (ev): -36.1235 -36.1235 -15.5269 -15.5269 -13.9011 -13.9011 -13.6517 -13.6517 6.9654 6.9654 7.7805 7.7805 10.2265 10.2265 15.8178 15.8178 16.3743 16.3743 17.7272 17.7272 18.9121 18.9121 k = 0.1389 0.1554 0.6706 ( 992 PWs) bands (ev): -36.1234 -36.1234 -15.5260 -15.5260 -13.8981 -13.8981 -13.6569 -13.6569 6.9827 6.9827 7.7585 7.7585 10.2839 10.2839 15.7292 15.7292 16.3751 16.3751 17.7643 17.7643 18.8619 18.8619 k = 0.1458 0.1632 0.6706 ( 992 PWs) bands (ev): -36.1234 -36.1234 -15.5250 -15.5250 -13.8950 -13.8950 -13.6622 -13.6622 7.0007 7.0007 7.7358 7.7358 10.3422 10.3422 15.6386 15.6386 16.3759 16.3759 17.8028 17.8028 18.8172 18.8172 k = 0.1528 0.1709 0.6706 ( 984 PWs) bands (ev): -36.1233 -36.1233 -15.5241 -15.5241 -13.8918 -13.8918 -13.6676 -13.6676 7.0194 7.0194 7.7126 7.7126 10.4012 10.4012 15.5469 15.5469 16.3767 16.3767 17.8427 17.8427 18.7777 18.7777 k = 0.1597 0.1787 0.6706 ( 988 PWs) bands (ev): -36.1233 -36.1233 -15.5232 -15.5232 -13.8885 -13.8885 -13.6729 -13.6729 7.0388 7.0388 7.6888 7.6888 10.4602 10.4602 15.4549 15.4549 16.3775 16.3775 17.8840 17.8840 18.7430 18.7430 k = 0.1667 0.1865 0.6706 ( 986 PWs) bands (ev): -36.1233 -36.1233 -15.5224 -15.5224 -13.8852 -13.8852 -13.6783 -13.6783 7.0587 7.0587 7.6646 7.6646 10.5190 10.5190 15.3637 15.3637 16.3784 16.3784 17.9267 17.9267 18.7126 18.7126 k = 0.1736 0.1943 0.6706 ( 986 PWs) bands (ev): -36.1233 -36.1233 -15.5216 -15.5216 -13.8819 -13.8819 -13.6835 -13.6835 7.0793 7.0793 7.6400 7.6400 10.5769 10.5769 15.2742 15.2742 16.3791 16.3791 17.9705 17.9705 18.6862 18.6862 k = 0.1806 0.2020 0.6706 ( 982 PWs) bands (ev): -36.1232 -36.1232 -15.5208 -15.5208 -13.8786 -13.8786 -13.6886 -13.6886 7.1004 7.1004 7.6151 7.6151 10.6332 10.6332 15.1876 15.1876 16.3799 16.3799 18.0154 18.0154 18.6635 18.6635 k = 0.1875 0.2098 0.6706 ( 982 PWs) bands (ev): -36.1232 -36.1232 -15.5201 -15.5201 -13.8753 -13.8753 -13.6935 -13.6935 7.1220 7.1220 7.5900 7.5900 10.6875 10.6875 15.1048 15.1048 16.3807 16.3807 18.0614 18.0614 18.6439 18.6439 k = 0.1944 0.2176 0.6706 ( 982 PWs) bands (ev): -36.1232 -36.1232 -15.5194 -15.5194 -13.8721 -13.8721 -13.6982 -13.6982 7.1441 7.1441 7.5647 7.5647 10.7390 10.7390 15.0269 15.0269 16.3813 16.3813 18.1084 18.1084 18.6272 18.6272 k = 0.2014 0.2253 0.6706 ( 982 PWs) bands (ev): -36.1232 -36.1232 -15.5188 -15.5188 -13.8691 -13.8691 -13.7027 -13.7027 7.1664 7.1664 7.5395 7.5395 10.7870 10.7870 14.9549 14.9549 16.3819 16.3819 18.1563 18.1563 18.6131 18.6131 k = 0.2083 0.2331 0.6706 ( 982 PWs) bands (ev): -36.1232 -36.1232 -15.5183 -15.5183 -13.8663 -13.8663 -13.7067 -13.7067 7.1890 7.1890 7.5143 7.5143 10.8306 10.8306 14.8898 14.8898 16.3824 16.3824 18.2050 18.2050 18.6013 18.6013 k = 0.2153 0.2409 0.6706 ( 984 PWs) bands (ev): -36.1232 -36.1232 -15.5179 -15.5179 -13.8638 -13.8638 -13.7103 -13.7103 7.2116 7.2116 7.4895 7.4895 10.8692 10.8692 14.8327 14.8327 16.3829 16.3829 18.2543 18.2543 18.5913 18.5913 k = 0.2222 0.2486 0.6706 ( 984 PWs) bands (ev): -36.1232 -36.1232 -15.5175 -15.5175 -13.8616 -13.8616 -13.7134 -13.7134 7.2339 7.2339 7.4654 7.4654 10.9020 10.9020 14.7845 14.7845 16.3833 16.3833 18.3041 18.3041 18.5829 18.5829 k = 0.2292 0.2564 0.6706 ( 984 PWs) bands (ev): -36.1231 -36.1231 -15.5172 -15.5172 -13.8597 -13.8597 -13.7159 -13.7159 7.2554 7.2554 7.4424 7.4424 10.9283 10.9283 14.7460 14.7460 16.3836 16.3836 18.3542 18.3542 18.5749 18.5749 k = 0.2361 0.2642 0.6706 ( 984 PWs) bands (ev): -36.1231 -36.1231 -15.5170 -15.5170 -13.8584 -13.8584 -13.7177 -13.7177 7.2749 7.2749 7.4219 7.4219 10.9476 10.9476 14.7180 14.7180 16.3838 16.3838 18.4042 18.4042 18.5647 18.5647 k = 0.2431 0.2720 0.6706 ( 988 PWs) bands (ev): -36.1232 -36.1232 -15.5169 -15.5169 -13.8575 -13.8575 -13.7189 -13.7189 7.2899 7.2899 7.4064 7.4064 10.9593 10.9593 14.7010 14.7010 16.3839 16.3839 18.4530 18.4530 18.5437 18.5437 k = 0.2500 0.2797 0.6706 ( 988 PWs) bands (ev): -36.1232 -36.1232 -15.5168 -15.5168 -13.8572 -13.8572 -13.7193 -13.7193 7.2957 7.2957 7.4003 7.4003 10.9632 10.9632 14.6952 14.6952 16.3839 16.3839 18.4897 18.4897 18.5153 18.5153 Writing output data file ZrH2.save init_run : 2.29s CPU 12.53s WALL ( 1 calls) electrons : 92.18s CPU 95.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.33s CPU 1.28s WALL ( 1 calls) Called by electrons: c_bands : 92.06s CPU 94.97s WALL ( 1 calls) v_of_rho : 0.08s CPU 0.83s WALL ( 1 calls) v_h : 0.00s CPU 0.10s WALL ( 1 calls) v_xc : 0.07s CPU 0.44s WALL ( 1 calls) newd : 0.19s CPU 0.36s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.15s WALL ( 497 calls) cegterg : 79.26s CPU 79.86s WALL ( 572 calls) Called by sum_band: Called by *egterg: h_psi : 43.79s CPU 46.81s WALL ( 9042 calls) s_psi : 1.60s CPU 2.68s WALL ( 9042 calls) g_psi : 0.03s CPU 0.09s WALL ( 7973 calls) cdiaghg : 23.79s CPU 23.38s WALL ( 8470 calls) cegterg:over : 7.53s CPU 5.71s WALL ( 7973 calls) cegterg:upda : 0.23s CPU 0.78s WALL ( 7973 calls) cegterg:last : 0.17s CPU 0.61s WALL ( 1824 calls) Called by h_psi: h_psi:vloc : 37.70s CPU 41.26s WALL ( 9042 calls) h_psi:vnl : 6.08s CPU 5.48s WALL ( 9042 calls) add_vuspsi : 0.61s CPU 1.77s WALL ( 9042 calls) General routines calbec : 5.46s CPU 3.59s WALL ( 9042 calls) fft : 0.18s CPU 0.82s WALL ( 19 calls) ffts : 0.00s CPU 0.02s WALL ( 4 calls) fftw : 36.56s CPU 39.63s WALL ( 509060 calls) interpolate : 0.01s CPU 0.04s WALL ( 4 calls) davcio : 0.04s CPU 0.43s WALL ( 994 calls) Parallel routines fft_scatter : 27.02s CPU 28.50s WALL ( 509083 calls) PWSCF : 2m 1.61s CPU 3m35.57s WALL This run was terminated on: 1: 8:15 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=