Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 5 4 1 54 37 8 Max 6 5 2 58 44 12 Sum 203 163 67 2023 1427 387 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 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 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 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 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.7439 a.u. unit-cell volume = 94.6654 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 6.00 number of Kohn-Sham states= 14 kinetic-energy cutoff = 23.0000 Ry charge density cutoff = 118.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 4.743926 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.247321 celldm(5)= -0.247321 celldm(6)= -0.247321 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.247321 0.968934 0.000000 ) a(3) = ( -0.247321 -0.318380 0.915132 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.255251 0.359061 ) b(2) = ( 0.000000 1.032063 0.359061 ) b(3) = ( 0.000000 0.000000 1.092739 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 666 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.0993399), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.1986798), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.2980196), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.3973595), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.4966994), wk = 0.0015026 k( 7) = ( 0.0000000 0.0938239 0.0326419), wk = 0.0015026 k( 8) = ( 0.0000000 0.0938239 0.1319818), wk = 0.0015026 k( 9) = ( 0.0000000 0.0938239 0.2313217), wk = 0.0015026 k( 10) = ( 0.0000000 0.0938239 0.3306615), wk = 0.0015026 k( 11) = ( 0.0000000 0.0938239 0.4300014), wk = 0.0015026 k( 12) = ( 0.0000000 0.0938239 0.5293413), wk = 0.0015026 k( 13) = ( 0.0000000 0.0938239 -0.4640575), wk = 0.0015026 k( 14) = ( 0.0000000 0.0938239 -0.3647176), wk = 0.0015026 k( 15) = ( 0.0000000 0.0938239 -0.2653777), wk = 0.0015026 k( 16) = ( 0.0000000 0.0938239 -0.1660379), wk = 0.0015026 k( 17) = ( 0.0000000 0.0938239 -0.0666980), wk = 0.0015026 k( 18) = ( 0.0000000 0.1876477 0.0652838), wk = 0.0015026 k( 19) = ( 0.0000000 0.1876477 0.1646237), wk = 0.0015026 k( 20) = ( 0.0000000 0.1876477 0.2639636), wk = 0.0015026 k( 21) = ( 0.0000000 0.1876477 0.3633034), wk = 0.0015026 k( 22) = ( 0.0000000 0.1876477 0.4626433), wk = 0.0015026 k( 23) = ( 0.0000000 0.1876477 0.5619832), wk = 0.0015026 k( 24) = ( 0.0000000 0.1876477 -0.4314156), wk = 0.0015026 k( 25) = ( 0.0000000 0.1876477 -0.3320757), wk = 0.0015026 k( 26) = ( 0.0000000 0.1876477 -0.2327358), wk = 0.0015026 k( 27) = ( 0.0000000 0.1876477 -0.1333960), wk = 0.0015026 k( 28) = ( 0.0000000 0.1876477 -0.0340561), wk = 0.0015026 k( 29) = ( 0.0000000 0.2814716 0.0979257), wk = 0.0015026 k( 30) = ( 0.0000000 0.2814716 0.1972656), wk = 0.0015026 k( 31) = ( 0.0000000 0.2814716 0.2966055), wk = 0.0015026 k( 32) = ( 0.0000000 0.2814716 0.3959453), wk = 0.0015026 k( 33) = ( 0.0000000 0.2814716 0.4952852), wk = 0.0015026 k( 34) = ( 0.0000000 0.2814716 0.5946251), wk = 0.0015026 k( 35) = ( 0.0000000 0.2814716 -0.3987737), wk = 0.0015026 k( 36) = ( 0.0000000 0.2814716 -0.2994338), wk = 0.0015026 k( 37) = ( 0.0000000 0.2814716 -0.2000939), wk = 0.0015026 k( 38) = ( 0.0000000 0.2814716 -0.1007541), wk = 0.0015026 k( 39) = ( 0.0000000 0.2814716 -0.0014142), wk = 0.0015026 k( 40) = ( 0.0000000 0.3752955 0.1305676), wk = 0.0015026 k( 41) = ( 0.0000000 0.3752955 0.2299075), wk = 0.0015026 k( 42) = ( 0.0000000 0.3752955 0.3292474), wk = 0.0015026 k( 43) = ( 0.0000000 0.3752955 0.4285872), wk = 0.0015026 k( 44) = ( 0.0000000 0.3752955 0.5279271), wk = 0.0015026 k( 45) = ( 0.0000000 0.3752955 0.6272670), wk = 0.0015026 k( 46) = ( 0.0000000 0.3752955 -0.3661318), wk = 0.0015026 k( 47) = ( 0.0000000 0.3752955 -0.2667919), wk = 0.0015026 k( 48) = ( 0.0000000 0.3752955 -0.1674520), wk = 0.0015026 k( 49) = ( 0.0000000 0.3752955 -0.0681122), wk = 0.0015026 k( 50) = ( 0.0000000 0.3752955 0.0312277), wk = 0.0015026 k( 51) = ( 0.0000000 0.4691193 0.1632095), wk = 0.0015026 k( 52) = ( 0.0000000 0.4691193 0.2625494), wk = 0.0015026 k( 53) = ( 0.0000000 0.4691193 0.3618893), wk = 0.0015026 k( 54) = ( 0.0000000 0.4691193 0.4612291), wk = 0.0015026 k( 55) = ( 0.0000000 0.4691193 0.5605690), wk = 0.0015026 k( 56) = ( 0.0000000 0.4691193 0.6599089), wk = 0.0015026 k( 57) = ( 0.0000000 0.4691193 -0.3334899), wk = 0.0015026 k( 58) = ( 0.0000000 0.4691193 -0.2341500), wk = 0.0015026 k( 59) = ( 0.0000000 0.4691193 -0.1348101), wk = 0.0015026 k( 60) = ( 0.0000000 0.4691193 -0.0354703), wk = 0.0015026 k( 61) = ( 0.0000000 0.4691193 0.0638696), wk = 0.0015026 k( 62) = ( 0.0909091 0.0232046 0.0326419), wk = 0.0015026 k( 63) = ( 0.0909091 0.0232046 0.1319818), wk = 0.0015026 k( 64) = ( 0.0909091 0.0232046 0.2313217), wk = 0.0015026 k( 65) = ( 0.0909091 0.0232046 0.3306615), wk = 0.0015026 k( 66) = ( 0.0909091 0.0232046 0.4300014), wk = 0.0015026 k( 67) = ( 0.0909091 0.0232046 0.5293413), wk = 0.0015026 k( 68) = ( 0.0909091 0.0232046 -0.4640575), wk = 0.0015026 k( 69) = ( 0.0909091 0.0232046 -0.3647176), wk = 0.0015026 k( 70) = ( 0.0909091 0.0232046 -0.2653777), wk = 0.0015026 k( 71) = ( 0.0909091 0.0232046 -0.1660379), wk = 0.0015026 k( 72) = ( 0.0909091 0.0232046 -0.0666980), wk = 0.0015026 k( 73) = ( 0.0909091 0.1170285 0.0652838), wk = 0.0015026 k( 74) = ( 0.0909091 0.1170285 0.1646237), wk = 0.0015026 k( 75) = ( 0.0909091 0.1170285 0.2639636), wk = 0.0015026 k( 76) = ( 0.0909091 0.1170285 0.3633034), wk = 0.0015026 k( 77) = ( 0.0909091 0.1170285 0.4626433), wk = 0.0015026 k( 78) = ( 0.0909091 0.1170285 0.5619832), wk = 0.0015026 k( 79) = ( 0.0909091 0.1170285 -0.4314156), wk = 0.0015026 k( 80) = ( 0.0909091 0.1170285 -0.3320757), wk = 0.0015026 k( 81) = ( 0.0909091 0.1170285 -0.2327358), wk = 0.0015026 k( 82) = ( 0.0909091 0.1170285 -0.1333960), wk = 0.0015026 k( 83) = ( 0.0909091 0.1170285 -0.0340561), wk = 0.0015026 k( 84) = ( 0.0909091 0.2108524 0.0979257), wk = 0.0015026 k( 85) = ( 0.0909091 0.2108524 0.1972656), wk = 0.0015026 k( 86) = ( 0.0909091 0.2108524 0.2966055), wk = 0.0015026 k( 87) = ( 0.0909091 0.2108524 0.3959453), wk = 0.0015026 k( 88) = ( 0.0909091 0.2108524 0.4952852), wk = 0.0015026 k( 89) = ( 0.0909091 0.2108524 0.5946251), wk = 0.0015026 k( 90) = ( 0.0909091 0.2108524 -0.3987737), wk = 0.0015026 k( 91) = ( 0.0909091 0.2108524 -0.2994338), wk = 0.0015026 k( 92) = ( 0.0909091 0.2108524 -0.2000939), wk = 0.0015026 k( 93) = ( 0.0909091 0.2108524 -0.1007541), wk = 0.0015026 k( 94) = ( 0.0909091 0.2108524 -0.0014142), wk = 0.0015026 k( 95) = ( 0.0909091 0.3046762 0.1305676), wk = 0.0015026 k( 96) = ( 0.0909091 0.3046762 0.2299075), wk = 0.0015026 k( 97) = ( 0.0909091 0.3046762 0.3292474), wk = 0.0015026 k( 98) = ( 0.0909091 0.3046762 0.4285872), wk = 0.0015026 k( 99) = ( 0.0909091 0.3046762 0.5279271), wk = 0.0015026 k( 100) = ( 0.0909091 0.3046762 0.6272670), wk = 0.0015026 k( 101) = ( 0.0909091 0.3046762 -0.3661318), wk = 0.0015026 k( 102) = ( 0.0909091 0.3046762 -0.2667919), wk = 0.0015026 k( 103) = ( 0.0909091 0.3046762 -0.1674520), wk = 0.0015026 k( 104) = ( 0.0909091 0.3046762 -0.0681122), wk = 0.0015026 k( 105) = ( 0.0909091 0.3046762 0.0312277), wk = 0.0015026 k( 106) = ( 0.0909091 0.3985001 0.1632095), wk = 0.0015026 k( 107) = ( 0.0909091 0.3985001 0.2625494), wk = 0.0015026 k( 108) = ( 0.0909091 0.3985001 0.3618893), wk = 0.0015026 k( 109) = ( 0.0909091 0.3985001 0.4612291), wk = 0.0015026 k( 110) = ( 0.0909091 0.3985001 0.5605690), wk = 0.0015026 k( 111) = ( 0.0909091 0.3985001 0.6599089), wk = 0.0015026 k( 112) = ( 0.0909091 0.3985001 -0.3334899), wk = 0.0015026 k( 113) = ( 0.0909091 0.3985001 -0.2341500), wk = 0.0015026 k( 114) = ( 0.0909091 0.3985001 -0.1348101), wk = 0.0015026 k( 115) = ( 0.0909091 0.3985001 -0.0354703), wk = 0.0015026 k( 116) = ( 0.0909091 0.3985001 0.0638696), wk = 0.0015026 k( 117) = ( 0.0909091 0.4923240 0.1958514), wk = 0.0015026 k( 118) = ( 0.0909091 0.4923240 0.2951913), wk = 0.0015026 k( 119) = ( 0.0909091 0.4923240 0.3945312), wk = 0.0015026 k( 120) = ( 0.0909091 0.4923240 0.4938710), wk = 0.0015026 k( 121) = ( 0.0909091 0.4923240 0.5932109), wk = 0.0015026 k( 122) = ( 0.0909091 0.4923240 0.6925508), wk = 0.0015026 k( 123) = ( 0.0909091 0.4923240 -0.3008480), wk = 0.0015026 k( 124) = ( 0.0909091 0.4923240 -0.2015081), wk = 0.0015026 k( 125) = ( 0.0909091 0.4923240 -0.1021682), wk = 0.0015026 k( 126) = ( 0.0909091 0.4923240 -0.0028284), wk = 0.0015026 k( 127) = ( 0.0909091 0.4923240 0.0965115), wk = 0.0015026 k( 128) = ( 0.0909091 -0.4459147 -0.1305676), wk = 0.0015026 k( 129) = ( 0.0909091 -0.4459147 -0.0312277), wk = 0.0015026 k( 130) = ( 0.0909091 -0.4459147 0.0681122), wk = 0.0015026 k( 131) = ( 0.0909091 -0.4459147 0.1674520), wk = 0.0015026 k( 132) = ( 0.0909091 -0.4459147 0.2667919), wk = 0.0015026 k( 133) = ( 0.0909091 -0.4459147 0.3661318), wk = 0.0015026 k( 134) = ( 0.0909091 -0.4459147 -0.6272670), wk = 0.0015026 k( 135) = ( 0.0909091 -0.4459147 -0.5279271), wk = 0.0015026 k( 136) = ( 0.0909091 -0.4459147 -0.4285872), wk = 0.0015026 k( 137) = ( 0.0909091 -0.4459147 -0.3292474), wk = 0.0015026 k( 138) = ( 0.0909091 -0.4459147 -0.2299075), wk = 0.0015026 k( 139) = ( 0.0909091 -0.3520908 -0.0979257), wk = 0.0015026 k( 140) = ( 0.0909091 -0.3520908 0.0014142), wk = 0.0015026 k( 141) = ( 0.0909091 -0.3520908 0.1007541), wk = 0.0015026 k( 142) = ( 0.0909091 -0.3520908 0.2000939), wk = 0.0015026 k( 143) = ( 0.0909091 -0.3520908 0.2994338), wk = 0.0015026 k( 144) = ( 0.0909091 -0.3520908 0.3987737), wk = 0.0015026 k( 145) = ( 0.0909091 -0.3520908 -0.5946251), wk = 0.0015026 k( 146) = ( 0.0909091 -0.3520908 -0.4952852), wk = 0.0015026 k( 147) = ( 0.0909091 -0.3520908 -0.3959453), wk = 0.0015026 k( 148) = ( 0.0909091 -0.3520908 -0.2966055), wk = 0.0015026 k( 149) = ( 0.0909091 -0.3520908 -0.1972656), wk = 0.0015026 k( 150) = ( 0.0909091 -0.2582670 -0.0652838), wk = 0.0015026 k( 151) = ( 0.0909091 -0.2582670 0.0340561), wk = 0.0015026 k( 152) = ( 0.0909091 -0.2582670 0.1333960), wk = 0.0015026 k( 153) = ( 0.0909091 -0.2582670 0.2327358), wk = 0.0015026 k( 154) = ( 0.0909091 -0.2582670 0.3320757), wk = 0.0015026 k( 155) = ( 0.0909091 -0.2582670 0.4314156), wk = 0.0015026 k( 156) = ( 0.0909091 -0.2582670 -0.5619832), wk = 0.0015026 k( 157) = ( 0.0909091 -0.2582670 -0.4626433), wk = 0.0015026 k( 158) = ( 0.0909091 -0.2582670 -0.3633034), wk = 0.0015026 k( 159) = ( 0.0909091 -0.2582670 -0.2639636), wk = 0.0015026 k( 160) = ( 0.0909091 -0.2582670 -0.1646237), wk = 0.0015026 k( 161) = ( 0.0909091 -0.1644431 -0.0326419), wk = 0.0015026 k( 162) = ( 0.0909091 -0.1644431 0.0666980), wk = 0.0015026 k( 163) = ( 0.0909091 -0.1644431 0.1660379), wk = 0.0015026 k( 164) = ( 0.0909091 -0.1644431 0.2653777), wk = 0.0015026 k( 165) = ( 0.0909091 -0.1644431 0.3647176), wk = 0.0015026 k( 166) = ( 0.0909091 -0.1644431 0.4640575), wk = 0.0015026 k( 167) = ( 0.0909091 -0.1644431 -0.5293413), wk = 0.0015026 k( 168) = ( 0.0909091 -0.1644431 -0.4300014), wk = 0.0015026 k( 169) = ( 0.0909091 -0.1644431 -0.3306615), wk = 0.0015026 k( 170) = ( 0.0909091 -0.1644431 -0.2313217), wk = 0.0015026 k( 171) = ( 0.0909091 -0.1644431 -0.1319818), wk = 0.0015026 k( 172) = ( 0.0909091 -0.0706192 -0.0000000), wk = 0.0015026 k( 173) = ( 0.0909091 -0.0706192 0.0993399), wk = 0.0015026 k( 174) = ( 0.0909091 -0.0706192 0.1986798), wk = 0.0015026 k( 175) = ( 0.0909091 -0.0706192 0.2980196), wk = 0.0015026 k( 176) = ( 0.0909091 -0.0706192 0.3973595), wk = 0.0015026 k( 177) = ( 0.0909091 -0.0706192 0.4966994), wk = 0.0015026 k( 178) = ( 0.0909091 -0.0706192 -0.4966994), wk = 0.0015026 k( 179) = ( 0.0909091 -0.0706192 -0.3973595), wk = 0.0015026 k( 180) = ( 0.0909091 -0.0706192 -0.2980196), wk = 0.0015026 k( 181) = ( 0.0909091 -0.0706192 -0.1986798), wk = 0.0015026 k( 182) = ( 0.0909091 -0.0706192 -0.0993399), wk = 0.0015026 k( 183) = ( 0.1818182 0.0464093 0.0652838), wk = 0.0015026 k( 184) = ( 0.1818182 0.0464093 0.1646237), wk = 0.0015026 k( 185) = ( 0.1818182 0.0464093 0.2639636), wk = 0.0015026 k( 186) = ( 0.1818182 0.0464093 0.3633034), wk = 0.0015026 k( 187) = ( 0.1818182 0.0464093 0.4626433), wk = 0.0015026 k( 188) = ( 0.1818182 0.0464093 0.5619832), wk = 0.0015026 k( 189) = ( 0.1818182 0.0464093 -0.4314156), wk = 0.0015026 k( 190) = ( 0.1818182 0.0464093 -0.3320757), wk = 0.0015026 k( 191) = ( 0.1818182 0.0464093 -0.2327358), wk = 0.0015026 k( 192) = ( 0.1818182 0.0464093 -0.1333960), wk = 0.0015026 k( 193) = ( 0.1818182 0.0464093 -0.0340561), wk = 0.0015026 k( 194) = ( 0.1818182 0.1402331 0.0979257), wk = 0.0015026 k( 195) = ( 0.1818182 0.1402331 0.1972656), wk = 0.0015026 k( 196) = ( 0.1818182 0.1402331 0.2966055), wk = 0.0015026 k( 197) = ( 0.1818182 0.1402331 0.3959453), wk = 0.0015026 k( 198) = ( 0.1818182 0.1402331 0.4952852), wk = 0.0015026 k( 199) = ( 0.1818182 0.1402331 0.5946251), wk = 0.0015026 k( 200) = ( 0.1818182 0.1402331 -0.3987737), wk = 0.0015026 k( 201) = ( 0.1818182 0.1402331 -0.2994338), wk = 0.0015026 k( 202) = ( 0.1818182 0.1402331 -0.2000939), wk = 0.0015026 k( 203) = ( 0.1818182 0.1402331 -0.1007541), wk = 0.0015026 k( 204) = ( 0.1818182 0.1402331 -0.0014142), wk = 0.0015026 k( 205) = ( 0.1818182 0.2340570 0.1305676), wk = 0.0015026 k( 206) = ( 0.1818182 0.2340570 0.2299075), wk = 0.0015026 k( 207) = ( 0.1818182 0.2340570 0.3292474), wk = 0.0015026 k( 208) = ( 0.1818182 0.2340570 0.4285872), wk = 0.0015026 k( 209) = ( 0.1818182 0.2340570 0.5279271), wk = 0.0015026 k( 210) = ( 0.1818182 0.2340570 0.6272670), wk = 0.0015026 k( 211) = ( 0.1818182 0.2340570 -0.3661318), wk = 0.0015026 k( 212) = ( 0.1818182 0.2340570 -0.2667919), wk = 0.0015026 k( 213) = ( 0.1818182 0.2340570 -0.1674520), wk = 0.0015026 k( 214) = ( 0.1818182 0.2340570 -0.0681122), wk = 0.0015026 k( 215) = ( 0.1818182 0.2340570 0.0312277), wk = 0.0015026 k( 216) = ( 0.1818182 0.3278809 0.1632095), wk = 0.0015026 k( 217) = ( 0.1818182 0.3278809 0.2625494), wk = 0.0015026 k( 218) = ( 0.1818182 0.3278809 0.3618893), wk = 0.0015026 k( 219) = ( 0.1818182 0.3278809 0.4612291), wk = 0.0015026 k( 220) = ( 0.1818182 0.3278809 0.5605690), wk = 0.0015026 k( 221) = ( 0.1818182 0.3278809 0.6599089), wk = 0.0015026 k( 222) = ( 0.1818182 0.3278809 -0.3334899), wk = 0.0015026 k( 223) = ( 0.1818182 0.3278809 -0.2341500), wk = 0.0015026 k( 224) = ( 0.1818182 0.3278809 -0.1348101), wk = 0.0015026 k( 225) = ( 0.1818182 0.3278809 -0.0354703), wk = 0.0015026 k( 226) = ( 0.1818182 0.3278809 0.0638696), wk = 0.0015026 k( 227) = ( 0.1818182 0.4217047 0.1958514), wk = 0.0015026 k( 228) = ( 0.1818182 0.4217047 0.2951913), wk = 0.0015026 k( 229) = ( 0.1818182 0.4217047 0.3945312), wk = 0.0015026 k( 230) = ( 0.1818182 0.4217047 0.4938710), wk = 0.0015026 k( 231) = ( 0.1818182 0.4217047 0.5932109), wk = 0.0015026 k( 232) = ( 0.1818182 0.4217047 0.6925508), wk = 0.0015026 k( 233) = ( 0.1818182 0.4217047 -0.3008480), wk = 0.0015026 k( 234) = ( 0.1818182 0.4217047 -0.2015081), wk = 0.0015026 k( 235) = ( 0.1818182 0.4217047 -0.1021682), wk = 0.0015026 k( 236) = ( 0.1818182 0.4217047 -0.0028284), wk = 0.0015026 k( 237) = ( 0.1818182 0.4217047 0.0965115), wk = 0.0015026 k( 238) = ( 0.1818182 0.5155286 0.2284933), wk = 0.0015026 k( 239) = ( 0.1818182 0.5155286 0.3278332), wk = 0.0015026 k( 240) = ( 0.1818182 0.5155286 0.4271731), wk = 0.0015026 k( 241) = ( 0.1818182 0.5155286 0.5265129), wk = 0.0015026 k( 242) = ( 0.1818182 0.5155286 0.6258528), wk = 0.0015026 k( 243) = ( 0.1818182 0.5155286 0.7251927), wk = 0.0015026 k( 244) = ( 0.1818182 0.5155286 -0.2682061), wk = 0.0015026 k( 245) = ( 0.1818182 0.5155286 -0.1688662), wk = 0.0015026 k( 246) = ( 0.1818182 0.5155286 -0.0695263), wk = 0.0015026 k( 247) = ( 0.1818182 0.5155286 0.0298135), wk = 0.0015026 k( 248) = ( 0.1818182 0.5155286 0.1291534), wk = 0.0015026 k( 249) = ( 0.1818182 -0.4227101 -0.0979257), wk = 0.0015026 k( 250) = ( 0.1818182 -0.4227101 0.0014142), wk = 0.0015026 k( 251) = ( 0.1818182 -0.4227101 0.1007541), wk = 0.0015026 k( 252) = ( 0.1818182 -0.4227101 0.2000939), wk = 0.0015026 k( 253) = ( 0.1818182 -0.4227101 0.2994338), wk = 0.0015026 k( 254) = ( 0.1818182 -0.4227101 0.3987737), wk = 0.0015026 k( 255) = ( 0.1818182 -0.4227101 -0.5946251), wk = 0.0015026 k( 256) = ( 0.1818182 -0.4227101 -0.4952852), wk = 0.0015026 k( 257) = ( 0.1818182 -0.4227101 -0.3959453), wk = 0.0015026 k( 258) = ( 0.1818182 -0.4227101 -0.2966055), wk = 0.0015026 k( 259) = ( 0.1818182 -0.4227101 -0.1972656), wk = 0.0015026 k( 260) = ( 0.1818182 -0.3288862 -0.0652838), wk = 0.0015026 k( 261) = ( 0.1818182 -0.3288862 0.0340561), wk = 0.0015026 k( 262) = ( 0.1818182 -0.3288862 0.1333960), wk = 0.0015026 k( 263) = ( 0.1818182 -0.3288862 0.2327358), wk = 0.0015026 k( 264) = ( 0.1818182 -0.3288862 0.3320757), wk = 0.0015026 k( 265) = ( 0.1818182 -0.3288862 0.4314156), wk = 0.0015026 k( 266) = ( 0.1818182 -0.3288862 -0.5619832), wk = 0.0015026 k( 267) = ( 0.1818182 -0.3288862 -0.4626433), wk = 0.0015026 k( 268) = ( 0.1818182 -0.3288862 -0.3633034), wk = 0.0015026 k( 269) = ( 0.1818182 -0.3288862 -0.2639636), wk = 0.0015026 k( 270) = ( 0.1818182 -0.3288862 -0.1646237), wk = 0.0015026 k( 271) = ( 0.1818182 -0.2350623 -0.0326419), wk = 0.0015026 k( 272) = ( 0.1818182 -0.2350623 0.0666980), wk = 0.0015026 k( 273) = ( 0.1818182 -0.2350623 0.1660379), wk = 0.0015026 k( 274) = ( 0.1818182 -0.2350623 0.2653777), wk = 0.0015026 k( 275) = ( 0.1818182 -0.2350623 0.3647176), wk = 0.0015026 k( 276) = ( 0.1818182 -0.2350623 0.4640575), wk = 0.0015026 k( 277) = ( 0.1818182 -0.2350623 -0.5293413), wk = 0.0015026 k( 278) = ( 0.1818182 -0.2350623 -0.4300014), wk = 0.0015026 k( 279) = ( 0.1818182 -0.2350623 -0.3306615), wk = 0.0015026 k( 280) = ( 0.1818182 -0.2350623 -0.2313217), wk = 0.0015026 k( 281) = ( 0.1818182 -0.2350623 -0.1319818), wk = 0.0015026 k( 282) = ( 0.1818182 -0.1412385 0.0000000), wk = 0.0015026 k( 283) = ( 0.1818182 -0.1412385 0.0993399), wk = 0.0015026 k( 284) = ( 0.1818182 -0.1412385 0.1986798), wk = 0.0015026 k( 285) = ( 0.1818182 -0.1412385 0.2980196), wk = 0.0015026 k( 286) = ( 0.1818182 -0.1412385 0.3973595), wk = 0.0015026 k( 287) = ( 0.1818182 -0.1412385 0.4966994), wk = 0.0015026 k( 288) = ( 0.1818182 -0.1412385 -0.4966994), wk = 0.0015026 k( 289) = ( 0.1818182 -0.1412385 -0.3973595), wk = 0.0015026 k( 290) = ( 0.1818182 -0.1412385 -0.2980196), wk = 0.0015026 k( 291) = ( 0.1818182 -0.1412385 -0.1986798), wk = 0.0015026 k( 292) = ( 0.1818182 -0.1412385 -0.0993399), wk = 0.0015026 k( 293) = ( 0.1818182 -0.0474146 0.0326419), wk = 0.0015026 k( 294) = ( 0.1818182 -0.0474146 0.1319818), wk = 0.0015026 k( 295) = ( 0.1818182 -0.0474146 0.2313217), wk = 0.0015026 k( 296) = ( 0.1818182 -0.0474146 0.3306615), wk = 0.0015026 k( 297) = ( 0.1818182 -0.0474146 0.4300014), wk = 0.0015026 k( 298) = ( 0.1818182 -0.0474146 0.5293413), wk = 0.0015026 k( 299) = ( 0.1818182 -0.0474146 -0.4640575), wk = 0.0015026 k( 300) = ( 0.1818182 -0.0474146 -0.3647176), wk = 0.0015026 k( 301) = ( 0.1818182 -0.0474146 -0.2653777), wk = 0.0015026 k( 302) = ( 0.1818182 -0.0474146 -0.1660379), wk = 0.0015026 k( 303) = ( 0.1818182 -0.0474146 -0.0666980), wk = 0.0015026 k( 304) = ( 0.2727273 0.0696139 0.0979257), wk = 0.0015026 k( 305) = ( 0.2727273 0.0696139 0.1972656), wk = 0.0015026 k( 306) = ( 0.2727273 0.0696139 0.2966055), wk = 0.0015026 k( 307) = ( 0.2727273 0.0696139 0.3959453), wk = 0.0015026 k( 308) = ( 0.2727273 0.0696139 0.4952852), wk = 0.0015026 k( 309) = ( 0.2727273 0.0696139 0.5946251), wk = 0.0015026 k( 310) = ( 0.2727273 0.0696139 -0.3987737), wk = 0.0015026 k( 311) = ( 0.2727273 0.0696139 -0.2994338), wk = 0.0015026 k( 312) = ( 0.2727273 0.0696139 -0.2000939), wk = 0.0015026 k( 313) = ( 0.2727273 0.0696139 -0.1007541), wk = 0.0015026 k( 314) = ( 0.2727273 0.0696139 -0.0014142), wk = 0.0015026 k( 315) = ( 0.2727273 0.1634378 0.1305676), wk = 0.0015026 k( 316) = ( 0.2727273 0.1634378 0.2299075), wk = 0.0015026 k( 317) = ( 0.2727273 0.1634378 0.3292474), wk = 0.0015026 k( 318) = ( 0.2727273 0.1634378 0.4285872), wk = 0.0015026 k( 319) = ( 0.2727273 0.1634378 0.5279271), wk = 0.0015026 k( 320) = ( 0.2727273 0.1634378 0.6272670), wk = 0.0015026 k( 321) = ( 0.2727273 0.1634378 -0.3661318), wk = 0.0015026 k( 322) = ( 0.2727273 0.1634378 -0.2667919), wk = 0.0015026 k( 323) = ( 0.2727273 0.1634378 -0.1674520), wk = 0.0015026 k( 324) = ( 0.2727273 0.1634378 -0.0681122), wk = 0.0015026 k( 325) = ( 0.2727273 0.1634378 0.0312277), wk = 0.0015026 k( 326) = ( 0.2727273 0.2572616 0.1632095), wk = 0.0015026 k( 327) = ( 0.2727273 0.2572616 0.2625494), wk = 0.0015026 k( 328) = ( 0.2727273 0.2572616 0.3618893), wk = 0.0015026 k( 329) = ( 0.2727273 0.2572616 0.4612291), wk = 0.0015026 k( 330) = ( 0.2727273 0.2572616 0.5605690), wk = 0.0015026 k( 331) = ( 0.2727273 0.2572616 0.6599089), wk = 0.0015026 k( 332) = ( 0.2727273 0.2572616 -0.3334899), wk = 0.0015026 k( 333) = ( 0.2727273 0.2572616 -0.2341500), wk = 0.0015026 k( 334) = ( 0.2727273 0.2572616 -0.1348101), wk = 0.0015026 k( 335) = ( 0.2727273 0.2572616 -0.0354703), wk = 0.0015026 k( 336) = ( 0.2727273 0.2572616 0.0638696), wk = 0.0015026 k( 337) = ( 0.2727273 0.3510855 0.1958514), wk = 0.0015026 k( 338) = ( 0.2727273 0.3510855 0.2951913), wk = 0.0015026 k( 339) = ( 0.2727273 0.3510855 0.3945312), wk = 0.0015026 k( 340) = ( 0.2727273 0.3510855 0.4938710), wk = 0.0015026 k( 341) = ( 0.2727273 0.3510855 0.5932109), wk = 0.0015026 k( 342) = ( 0.2727273 0.3510855 0.6925508), wk = 0.0015026 k( 343) = ( 0.2727273 0.3510855 -0.3008480), wk = 0.0015026 k( 344) = ( 0.2727273 0.3510855 -0.2015081), wk = 0.0015026 k( 345) = ( 0.2727273 0.3510855 -0.1021682), wk = 0.0015026 k( 346) = ( 0.2727273 0.3510855 -0.0028284), wk = 0.0015026 k( 347) = ( 0.2727273 0.3510855 0.0965115), wk = 0.0015026 k( 348) = ( 0.2727273 0.4449094 0.2284933), wk = 0.0015026 k( 349) = ( 0.2727273 0.4449094 0.3278332), wk = 0.0015026 k( 350) = ( 0.2727273 0.4449094 0.4271731), wk = 0.0015026 k( 351) = ( 0.2727273 0.4449094 0.5265129), wk = 0.0015026 k( 352) = ( 0.2727273 0.4449094 0.6258528), wk = 0.0015026 k( 353) = ( 0.2727273 0.4449094 0.7251927), wk = 0.0015026 k( 354) = ( 0.2727273 0.4449094 -0.2682061), wk = 0.0015026 k( 355) = ( 0.2727273 0.4449094 -0.1688662), wk = 0.0015026 k( 356) = ( 0.2727273 0.4449094 -0.0695263), wk = 0.0015026 k( 357) = ( 0.2727273 0.4449094 0.0298135), wk = 0.0015026 k( 358) = ( 0.2727273 0.4449094 0.1291534), wk = 0.0015026 k( 359) = ( 0.2727273 0.5387332 0.2611352), wk = 0.0015026 k( 360) = ( 0.2727273 0.5387332 0.3604751), wk = 0.0015026 k( 361) = ( 0.2727273 0.5387332 0.4598150), wk = 0.0015026 k( 362) = ( 0.2727273 0.5387332 0.5591548), wk = 0.0015026 k( 363) = ( 0.2727273 0.5387332 0.6584947), wk = 0.0015026 k( 364) = ( 0.2727273 0.5387332 0.7578346), wk = 0.0015026 k( 365) = ( 0.2727273 0.5387332 -0.2355642), wk = 0.0015026 k( 366) = ( 0.2727273 0.5387332 -0.1362243), wk = 0.0015026 k( 367) = ( 0.2727273 0.5387332 -0.0368844), wk = 0.0015026 k( 368) = ( 0.2727273 0.5387332 0.0624554), wk = 0.0015026 k( 369) = ( 0.2727273 0.5387332 0.1617953), wk = 0.0015026 k( 370) = ( 0.2727273 -0.3995054 -0.0652838), wk = 0.0015026 k( 371) = ( 0.2727273 -0.3995054 0.0340561), wk = 0.0015026 k( 372) = ( 0.2727273 -0.3995054 0.1333960), wk = 0.0015026 k( 373) = ( 0.2727273 -0.3995054 0.2327358), wk = 0.0015026 k( 374) = ( 0.2727273 -0.3995054 0.3320757), wk = 0.0015026 k( 375) = ( 0.2727273 -0.3995054 0.4314156), wk = 0.0015026 k( 376) = ( 0.2727273 -0.3995054 -0.5619832), wk = 0.0015026 k( 377) = ( 0.2727273 -0.3995054 -0.4626433), wk = 0.0015026 k( 378) = ( 0.2727273 -0.3995054 -0.3633034), wk = 0.0015026 k( 379) = ( 0.2727273 -0.3995054 -0.2639636), wk = 0.0015026 k( 380) = ( 0.2727273 -0.3995054 -0.1646237), wk = 0.0015026 k( 381) = ( 0.2727273 -0.3056816 -0.0326419), wk = 0.0015026 k( 382) = ( 0.2727273 -0.3056816 0.0666980), wk = 0.0015026 k( 383) = ( 0.2727273 -0.3056816 0.1660379), wk = 0.0015026 k( 384) = ( 0.2727273 -0.3056816 0.2653777), wk = 0.0015026 k( 385) = ( 0.2727273 -0.3056816 0.3647176), wk = 0.0015026 k( 386) = ( 0.2727273 -0.3056816 0.4640575), wk = 0.0015026 k( 387) = ( 0.2727273 -0.3056816 -0.5293413), wk = 0.0015026 k( 388) = ( 0.2727273 -0.3056816 -0.4300014), wk = 0.0015026 k( 389) = ( 0.2727273 -0.3056816 -0.3306615), wk = 0.0015026 k( 390) = ( 0.2727273 -0.3056816 -0.2313217), wk = 0.0015026 k( 391) = ( 0.2727273 -0.3056816 -0.1319818), wk = 0.0015026 k( 392) = ( 0.2727273 -0.2118577 -0.0000000), wk = 0.0015026 k( 393) = ( 0.2727273 -0.2118577 0.0993399), wk = 0.0015026 k( 394) = ( 0.2727273 -0.2118577 0.1986798), wk = 0.0015026 k( 395) = ( 0.2727273 -0.2118577 0.2980196), wk = 0.0015026 k( 396) = ( 0.2727273 -0.2118577 0.3973595), wk = 0.0015026 k( 397) = ( 0.2727273 -0.2118577 0.4966994), wk = 0.0015026 k( 398) = ( 0.2727273 -0.2118577 -0.4966994), wk = 0.0015026 k( 399) = ( 0.2727273 -0.2118577 -0.3973595), wk = 0.0015026 k( 400) = ( 0.2727273 -0.2118577 -0.2980196), wk = 0.0015026 k( 401) = ( 0.2727273 -0.2118577 -0.1986798), wk = 0.0015026 k( 402) = ( 0.2727273 -0.2118577 -0.0993399), wk = 0.0015026 k( 403) = ( 0.2727273 -0.1180338 0.0326419), wk = 0.0015026 k( 404) = ( 0.2727273 -0.1180338 0.1319818), wk = 0.0015026 k( 405) = ( 0.2727273 -0.1180338 0.2313217), wk = 0.0015026 k( 406) = ( 0.2727273 -0.1180338 0.3306615), wk = 0.0015026 k( 407) = ( 0.2727273 -0.1180338 0.4300014), wk = 0.0015026 k( 408) = ( 0.2727273 -0.1180338 0.5293413), wk = 0.0015026 k( 409) = ( 0.2727273 -0.1180338 -0.4640575), wk = 0.0015026 k( 410) = ( 0.2727273 -0.1180338 -0.3647176), wk = 0.0015026 k( 411) = ( 0.2727273 -0.1180338 -0.2653777), wk = 0.0015026 k( 412) = ( 0.2727273 -0.1180338 -0.1660379), wk = 0.0015026 k( 413) = ( 0.2727273 -0.1180338 -0.0666980), wk = 0.0015026 k( 414) = ( 0.2727273 -0.0242100 0.0652838), wk = 0.0015026 k( 415) = ( 0.2727273 -0.0242100 0.1646237), wk = 0.0015026 k( 416) = ( 0.2727273 -0.0242100 0.2639636), wk = 0.0015026 k( 417) = ( 0.2727273 -0.0242100 0.3633034), wk = 0.0015026 k( 418) = ( 0.2727273 -0.0242100 0.4626433), wk = 0.0015026 k( 419) = ( 0.2727273 -0.0242100 0.5619832), wk = 0.0015026 k( 420) = ( 0.2727273 -0.0242100 -0.4314156), wk = 0.0015026 k( 421) = ( 0.2727273 -0.0242100 -0.3320757), wk = 0.0015026 k( 422) = ( 0.2727273 -0.0242100 -0.2327358), wk = 0.0015026 k( 423) = ( 0.2727273 -0.0242100 -0.1333960), wk = 0.0015026 k( 424) = ( 0.2727273 -0.0242100 -0.0340561), wk = 0.0015026 k( 425) = ( 0.3636364 0.0928185 0.1305676), wk = 0.0015026 k( 426) = ( 0.3636364 0.0928185 0.2299075), wk = 0.0015026 k( 427) = ( 0.3636364 0.0928185 0.3292474), wk = 0.0015026 k( 428) = ( 0.3636364 0.0928185 0.4285872), wk = 0.0015026 k( 429) = ( 0.3636364 0.0928185 0.5279271), wk = 0.0015026 k( 430) = ( 0.3636364 0.0928185 0.6272670), wk = 0.0015026 k( 431) = ( 0.3636364 0.0928185 -0.3661318), wk = 0.0015026 k( 432) = ( 0.3636364 0.0928185 -0.2667919), wk = 0.0015026 k( 433) = ( 0.3636364 0.0928185 -0.1674520), wk = 0.0015026 k( 434) = ( 0.3636364 0.0928185 -0.0681122), wk = 0.0015026 k( 435) = ( 0.3636364 0.0928185 0.0312277), wk = 0.0015026 k( 436) = ( 0.3636364 0.1866424 0.1632095), wk = 0.0015026 k( 437) = ( 0.3636364 0.1866424 0.2625494), wk = 0.0015026 k( 438) = ( 0.3636364 0.1866424 0.3618893), wk = 0.0015026 k( 439) = ( 0.3636364 0.1866424 0.4612291), wk = 0.0015026 k( 440) = ( 0.3636364 0.1866424 0.5605690), wk = 0.0015026 k( 441) = ( 0.3636364 0.1866424 0.6599089), wk = 0.0015026 k( 442) = ( 0.3636364 0.1866424 -0.3334899), wk = 0.0015026 k( 443) = ( 0.3636364 0.1866424 -0.2341500), wk = 0.0015026 k( 444) = ( 0.3636364 0.1866424 -0.1348101), wk = 0.0015026 k( 445) = ( 0.3636364 0.1866424 -0.0354703), wk = 0.0015026 k( 446) = ( 0.3636364 0.1866424 0.0638696), wk = 0.0015026 k( 447) = ( 0.3636364 0.2804663 0.1958514), wk = 0.0015026 k( 448) = ( 0.3636364 0.2804663 0.2951913), wk = 0.0015026 k( 449) = ( 0.3636364 0.2804663 0.3945312), wk = 0.0015026 k( 450) = ( 0.3636364 0.2804663 0.4938710), wk = 0.0015026 k( 451) = ( 0.3636364 0.2804663 0.5932109), wk = 0.0015026 k( 452) = ( 0.3636364 0.2804663 0.6925508), wk = 0.0015026 k( 453) = ( 0.3636364 0.2804663 -0.3008480), wk = 0.0015026 k( 454) = ( 0.3636364 0.2804663 -0.2015081), wk = 0.0015026 k( 455) = ( 0.3636364 0.2804663 -0.1021682), wk = 0.0015026 k( 456) = ( 0.3636364 0.2804663 -0.0028284), wk = 0.0015026 k( 457) = ( 0.3636364 0.2804663 0.0965115), wk = 0.0015026 k( 458) = ( 0.3636364 0.3742901 0.2284933), wk = 0.0015026 k( 459) = ( 0.3636364 0.3742901 0.3278332), wk = 0.0015026 k( 460) = ( 0.3636364 0.3742901 0.4271731), wk = 0.0015026 k( 461) = ( 0.3636364 0.3742901 0.5265129), wk = 0.0015026 k( 462) = ( 0.3636364 0.3742901 0.6258528), wk = 0.0015026 k( 463) = ( 0.3636364 0.3742901 0.7251927), wk = 0.0015026 k( 464) = ( 0.3636364 0.3742901 -0.2682061), wk = 0.0015026 k( 465) = ( 0.3636364 0.3742901 -0.1688662), wk = 0.0015026 k( 466) = ( 0.3636364 0.3742901 -0.0695263), wk = 0.0015026 k( 467) = ( 0.3636364 0.3742901 0.0298135), wk = 0.0015026 k( 468) = ( 0.3636364 0.3742901 0.1291534), wk = 0.0015026 k( 469) = ( 0.3636364 0.4681140 0.2611352), wk = 0.0015026 k( 470) = ( 0.3636364 0.4681140 0.3604751), wk = 0.0015026 k( 471) = ( 0.3636364 0.4681140 0.4598150), wk = 0.0015026 k( 472) = ( 0.3636364 0.4681140 0.5591548), wk = 0.0015026 k( 473) = ( 0.3636364 0.4681140 0.6584947), wk = 0.0015026 k( 474) = ( 0.3636364 0.4681140 0.7578346), wk = 0.0015026 k( 475) = ( 0.3636364 0.4681140 -0.2355642), wk = 0.0015026 k( 476) = ( 0.3636364 0.4681140 -0.1362243), wk = 0.0015026 k( 477) = ( 0.3636364 0.4681140 -0.0368844), wk = 0.0015026 k( 478) = ( 0.3636364 0.4681140 0.0624554), wk = 0.0015026 k( 479) = ( 0.3636364 0.4681140 0.1617953), wk = 0.0015026 k( 480) = ( 0.3636364 0.5619379 0.2937771), wk = 0.0015026 k( 481) = ( 0.3636364 0.5619379 0.3931170), wk = 0.0015026 k( 482) = ( 0.3636364 0.5619379 0.4924569), wk = 0.0015026 k( 483) = ( 0.3636364 0.5619379 0.5917967), wk = 0.0015026 k( 484) = ( 0.3636364 0.5619379 0.6911366), wk = 0.0015026 k( 485) = ( 0.3636364 0.5619379 0.7904765), wk = 0.0015026 k( 486) = ( 0.3636364 0.5619379 -0.2029223), wk = 0.0015026 k( 487) = ( 0.3636364 0.5619379 -0.1035824), wk = 0.0015026 k( 488) = ( 0.3636364 0.5619379 -0.0042425), wk = 0.0015026 k( 489) = ( 0.3636364 0.5619379 0.0950973), wk = 0.0015026 k( 490) = ( 0.3636364 0.5619379 0.1944372), wk = 0.0015026 k( 491) = ( 0.3636364 -0.3763008 -0.0326419), wk = 0.0015026 k( 492) = ( 0.3636364 -0.3763008 0.0666980), wk = 0.0015026 k( 493) = ( 0.3636364 -0.3763008 0.1660379), wk = 0.0015026 k( 494) = ( 0.3636364 -0.3763008 0.2653777), wk = 0.0015026 k( 495) = ( 0.3636364 -0.3763008 0.3647176), wk = 0.0015026 k( 496) = ( 0.3636364 -0.3763008 0.4640575), wk = 0.0015026 k( 497) = ( 0.3636364 -0.3763008 -0.5293413), wk = 0.0015026 k( 498) = ( 0.3636364 -0.3763008 -0.4300014), wk = 0.0015026 k( 499) = ( 0.3636364 -0.3763008 -0.3306615), wk = 0.0015026 k( 500) = ( 0.3636364 -0.3763008 -0.2313217), wk = 0.0015026 k( 501) = ( 0.3636364 -0.3763008 -0.1319818), wk = 0.0015026 k( 502) = ( 0.3636364 -0.2824769 -0.0000000), wk = 0.0015026 k( 503) = ( 0.3636364 -0.2824769 0.0993399), wk = 0.0015026 k( 504) = ( 0.3636364 -0.2824769 0.1986798), wk = 0.0015026 k( 505) = ( 0.3636364 -0.2824769 0.2980196), wk = 0.0015026 k( 506) = ( 0.3636364 -0.2824769 0.3973595), wk = 0.0015026 k( 507) = ( 0.3636364 -0.2824769 0.4966994), wk = 0.0015026 k( 508) = ( 0.3636364 -0.2824769 -0.4966994), wk = 0.0015026 k( 509) = ( 0.3636364 -0.2824769 -0.3973595), wk = 0.0015026 k( 510) = ( 0.3636364 -0.2824769 -0.2980196), wk = 0.0015026 k( 511) = ( 0.3636364 -0.2824769 -0.1986798), wk = 0.0015026 k( 512) = ( 0.3636364 -0.2824769 -0.0993399), wk = 0.0015026 k( 513) = ( 0.3636364 -0.1886531 0.0326419), wk = 0.0015026 k( 514) = ( 0.3636364 -0.1886531 0.1319818), wk = 0.0015026 k( 515) = ( 0.3636364 -0.1886531 0.2313217), wk = 0.0015026 k( 516) = ( 0.3636364 -0.1886531 0.3306615), wk = 0.0015026 k( 517) = ( 0.3636364 -0.1886531 0.4300014), wk = 0.0015026 k( 518) = ( 0.3636364 -0.1886531 0.5293413), wk = 0.0015026 k( 519) = ( 0.3636364 -0.1886531 -0.4640575), wk = 0.0015026 k( 520) = ( 0.3636364 -0.1886531 -0.3647176), wk = 0.0015026 k( 521) = ( 0.3636364 -0.1886531 -0.2653777), wk = 0.0015026 k( 522) = ( 0.3636364 -0.1886531 -0.1660379), wk = 0.0015026 k( 523) = ( 0.3636364 -0.1886531 -0.0666980), wk = 0.0015026 k( 524) = ( 0.3636364 -0.0948292 0.0652838), wk = 0.0015026 k( 525) = ( 0.3636364 -0.0948292 0.1646237), wk = 0.0015026 k( 526) = ( 0.3636364 -0.0948292 0.2639636), wk = 0.0015026 k( 527) = ( 0.3636364 -0.0948292 0.3633034), wk = 0.0015026 k( 528) = ( 0.3636364 -0.0948292 0.4626433), wk = 0.0015026 k( 529) = ( 0.3636364 -0.0948292 0.5619832), wk = 0.0015026 k( 530) = ( 0.3636364 -0.0948292 -0.4314156), wk = 0.0015026 k( 531) = ( 0.3636364 -0.0948292 -0.3320757), wk = 0.0015026 k( 532) = ( 0.3636364 -0.0948292 -0.2327358), wk = 0.0015026 k( 533) = ( 0.3636364 -0.0948292 -0.1333960), wk = 0.0015026 k( 534) = ( 0.3636364 -0.0948292 -0.0340561), wk = 0.0015026 k( 535) = ( 0.3636364 -0.0010053 0.0979257), wk = 0.0015026 k( 536) = ( 0.3636364 -0.0010053 0.1972656), wk = 0.0015026 k( 537) = ( 0.3636364 -0.0010053 0.2966055), wk = 0.0015026 k( 538) = ( 0.3636364 -0.0010053 0.3959453), wk = 0.0015026 k( 539) = ( 0.3636364 -0.0010053 0.4952852), wk = 0.0015026 k( 540) = ( 0.3636364 -0.0010053 0.5946251), wk = 0.0015026 k( 541) = ( 0.3636364 -0.0010053 -0.3987737), wk = 0.0015026 k( 542) = ( 0.3636364 -0.0010053 -0.2994338), wk = 0.0015026 k( 543) = ( 0.3636364 -0.0010053 -0.2000939), wk = 0.0015026 k( 544) = ( 0.3636364 -0.0010053 -0.1007541), wk = 0.0015026 k( 545) = ( 0.3636364 -0.0010053 -0.0014142), wk = 0.0015026 k( 546) = ( 0.4545455 0.1160232 0.1632095), wk = 0.0015026 k( 547) = ( 0.4545455 0.1160232 0.2625494), wk = 0.0015026 k( 548) = ( 0.4545455 0.1160232 0.3618893), wk = 0.0015026 k( 549) = ( 0.4545455 0.1160232 0.4612291), wk = 0.0015026 k( 550) = ( 0.4545455 0.1160232 0.5605690), wk = 0.0015026 k( 551) = ( 0.4545455 0.1160232 0.6599089), wk = 0.0015026 k( 552) = ( 0.4545455 0.1160232 -0.3334899), wk = 0.0015026 k( 553) = ( 0.4545455 0.1160232 -0.2341500), wk = 0.0015026 k( 554) = ( 0.4545455 0.1160232 -0.1348101), wk = 0.0015026 k( 555) = ( 0.4545455 0.1160232 -0.0354703), wk = 0.0015026 k( 556) = ( 0.4545455 0.1160232 0.0638696), wk = 0.0015026 k( 557) = ( 0.4545455 0.2098471 0.1958514), wk = 0.0015026 k( 558) = ( 0.4545455 0.2098471 0.2951913), wk = 0.0015026 k( 559) = ( 0.4545455 0.2098471 0.3945312), wk = 0.0015026 k( 560) = ( 0.4545455 0.2098471 0.4938710), wk = 0.0015026 k( 561) = ( 0.4545455 0.2098471 0.5932109), wk = 0.0015026 k( 562) = ( 0.4545455 0.2098471 0.6925508), wk = 0.0015026 k( 563) = ( 0.4545455 0.2098471 -0.3008480), wk = 0.0015026 k( 564) = ( 0.4545455 0.2098471 -0.2015081), wk = 0.0015026 k( 565) = ( 0.4545455 0.2098471 -0.1021682), wk = 0.0015026 k( 566) = ( 0.4545455 0.2098471 -0.0028284), wk = 0.0015026 k( 567) = ( 0.4545455 0.2098471 0.0965115), wk = 0.0015026 k( 568) = ( 0.4545455 0.3036709 0.2284933), wk = 0.0015026 k( 569) = ( 0.4545455 0.3036709 0.3278332), wk = 0.0015026 k( 570) = ( 0.4545455 0.3036709 0.4271731), wk = 0.0015026 k( 571) = ( 0.4545455 0.3036709 0.5265129), wk = 0.0015026 k( 572) = ( 0.4545455 0.3036709 0.6258528), wk = 0.0015026 k( 573) = ( 0.4545455 0.3036709 0.7251927), wk = 0.0015026 k( 574) = ( 0.4545455 0.3036709 -0.2682061), wk = 0.0015026 k( 575) = ( 0.4545455 0.3036709 -0.1688662), wk = 0.0015026 k( 576) = ( 0.4545455 0.3036709 -0.0695263), wk = 0.0015026 k( 577) = ( 0.4545455 0.3036709 0.0298135), wk = 0.0015026 k( 578) = ( 0.4545455 0.3036709 0.1291534), wk = 0.0015026 k( 579) = ( 0.4545455 0.3974948 0.2611352), wk = 0.0015026 k( 580) = ( 0.4545455 0.3974948 0.3604751), wk = 0.0015026 k( 581) = ( 0.4545455 0.3974948 0.4598150), wk = 0.0015026 k( 582) = ( 0.4545455 0.3974948 0.5591548), wk = 0.0015026 k( 583) = ( 0.4545455 0.3974948 0.6584947), wk = 0.0015026 k( 584) = ( 0.4545455 0.3974948 0.7578346), wk = 0.0015026 k( 585) = ( 0.4545455 0.3974948 -0.2355642), wk = 0.0015026 k( 586) = ( 0.4545455 0.3974948 -0.1362243), wk = 0.0015026 k( 587) = ( 0.4545455 0.3974948 -0.0368844), wk = 0.0015026 k( 588) = ( 0.4545455 0.3974948 0.0624554), wk = 0.0015026 k( 589) = ( 0.4545455 0.3974948 0.1617953), wk = 0.0015026 k( 590) = ( 0.4545455 0.4913187 0.2937771), wk = 0.0015026 k( 591) = ( 0.4545455 0.4913187 0.3931170), wk = 0.0015026 k( 592) = ( 0.4545455 0.4913187 0.4924569), wk = 0.0015026 k( 593) = ( 0.4545455 0.4913187 0.5917967), wk = 0.0015026 k( 594) = ( 0.4545455 0.4913187 0.6911366), wk = 0.0015026 k( 595) = ( 0.4545455 0.4913187 0.7904765), wk = 0.0015026 k( 596) = ( 0.4545455 0.4913187 -0.2029223), wk = 0.0015026 k( 597) = ( 0.4545455 0.4913187 -0.1035824), wk = 0.0015026 k( 598) = ( 0.4545455 0.4913187 -0.0042425), wk = 0.0015026 k( 599) = ( 0.4545455 0.4913187 0.0950973), wk = 0.0015026 k( 600) = ( 0.4545455 0.4913187 0.1944372), wk = 0.0015026 k( 601) = ( 0.4545455 0.5851425 0.3264190), wk = 0.0015026 k( 602) = ( 0.4545455 0.5851425 0.4257589), wk = 0.0015026 k( 603) = ( 0.4545455 0.5851425 0.5250988), wk = 0.0015026 k( 604) = ( 0.4545455 0.5851425 0.6244386), wk = 0.0015026 k( 605) = ( 0.4545455 0.5851425 0.7237785), wk = 0.0015026 k( 606) = ( 0.4545455 0.5851425 0.8231184), wk = 0.0015026 k( 607) = ( 0.4545455 0.5851425 -0.1702804), wk = 0.0015026 k( 608) = ( 0.4545455 0.5851425 -0.0709405), wk = 0.0015026 k( 609) = ( 0.4545455 0.5851425 0.0283994), wk = 0.0015026 k( 610) = ( 0.4545455 0.5851425 0.1277392), wk = 0.0015026 k( 611) = ( 0.4545455 0.5851425 0.2270791), wk = 0.0015026 k( 612) = ( 0.4545455 -0.3530961 -0.0000000), wk = 0.0015026 k( 613) = ( 0.4545455 -0.3530961 0.0993399), wk = 0.0015026 k( 614) = ( 0.4545455 -0.3530961 0.1986798), wk = 0.0015026 k( 615) = ( 0.4545455 -0.3530961 0.2980196), wk = 0.0015026 k( 616) = ( 0.4545455 -0.3530961 0.3973595), wk = 0.0015026 k( 617) = ( 0.4545455 -0.3530961 0.4966994), wk = 0.0015026 k( 618) = ( 0.4545455 -0.3530961 -0.4966994), wk = 0.0015026 k( 619) = ( 0.4545455 -0.3530961 -0.3973595), wk = 0.0015026 k( 620) = ( 0.4545455 -0.3530961 -0.2980196), wk = 0.0015026 k( 621) = ( 0.4545455 -0.3530961 -0.1986798), wk = 0.0015026 k( 622) = ( 0.4545455 -0.3530961 -0.0993399), wk = 0.0015026 k( 623) = ( 0.4545455 -0.2592723 0.0326419), wk = 0.0015026 k( 624) = ( 0.4545455 -0.2592723 0.1319818), wk = 0.0015026 k( 625) = ( 0.4545455 -0.2592723 0.2313217), wk = 0.0015026 k( 626) = ( 0.4545455 -0.2592723 0.3306615), wk = 0.0015026 k( 627) = ( 0.4545455 -0.2592723 0.4300014), wk = 0.0015026 k( 628) = ( 0.4545455 -0.2592723 0.5293413), wk = 0.0015026 k( 629) = ( 0.4545455 -0.2592723 -0.4640575), wk = 0.0015026 k( 630) = ( 0.4545455 -0.2592723 -0.3647176), wk = 0.0015026 k( 631) = ( 0.4545455 -0.2592723 -0.2653777), wk = 0.0015026 k( 632) = ( 0.4545455 -0.2592723 -0.1660379), wk = 0.0015026 k( 633) = ( 0.4545455 -0.2592723 -0.0666980), wk = 0.0015026 k( 634) = ( 0.4545455 -0.1654484 0.0652838), wk = 0.0015026 k( 635) = ( 0.4545455 -0.1654484 0.1646237), wk = 0.0015026 k( 636) = ( 0.4545455 -0.1654484 0.2639636), wk = 0.0015026 k( 637) = ( 0.4545455 -0.1654484 0.3633034), wk = 0.0015026 k( 638) = ( 0.4545455 -0.1654484 0.4626433), wk = 0.0015026 k( 639) = ( 0.4545455 -0.1654484 0.5619832), wk = 0.0015026 k( 640) = ( 0.4545455 -0.1654484 -0.4314156), wk = 0.0015026 k( 641) = ( 0.4545455 -0.1654484 -0.3320757), wk = 0.0015026 k( 642) = ( 0.4545455 -0.1654484 -0.2327358), wk = 0.0015026 k( 643) = ( 0.4545455 -0.1654484 -0.1333960), wk = 0.0015026 k( 644) = ( 0.4545455 -0.1654484 -0.0340561), wk = 0.0015026 k( 645) = ( 0.4545455 -0.0716245 0.0979257), wk = 0.0015026 k( 646) = ( 0.4545455 -0.0716245 0.1972656), wk = 0.0015026 k( 647) = ( 0.4545455 -0.0716245 0.2966055), wk = 0.0015026 k( 648) = ( 0.4545455 -0.0716245 0.3959453), wk = 0.0015026 k( 649) = ( 0.4545455 -0.0716245 0.4952852), wk = 0.0015026 k( 650) = ( 0.4545455 -0.0716245 0.5946251), wk = 0.0015026 k( 651) = ( 0.4545455 -0.0716245 -0.3987737), wk = 0.0015026 k( 652) = ( 0.4545455 -0.0716245 -0.2994338), wk = 0.0015026 k( 653) = ( 0.4545455 -0.0716245 -0.2000939), wk = 0.0015026 k( 654) = ( 0.4545455 -0.0716245 -0.1007541), wk = 0.0015026 k( 655) = ( 0.4545455 -0.0716245 -0.0014142), wk = 0.0015026 k( 656) = ( 0.4545455 0.0221993 0.1305676), wk = 0.0015026 k( 657) = ( 0.4545455 0.0221993 0.2299075), wk = 0.0015026 k( 658) = ( 0.4545455 0.0221993 0.3292474), wk = 0.0015026 k( 659) = ( 0.4545455 0.0221993 0.4285872), wk = 0.0015026 k( 660) = ( 0.4545455 0.0221993 0.5279271), wk = 0.0015026 k( 661) = ( 0.4545455 0.0221993 0.6272670), wk = 0.0015026 k( 662) = ( 0.4545455 0.0221993 -0.3661318), wk = 0.0015026 k( 663) = ( 0.4545455 0.0221993 -0.2667919), wk = 0.0015026 k( 664) = ( 0.4545455 0.0221993 -0.1674520), wk = 0.0015026 k( 665) = ( 0.4545455 0.0221993 -0.0681122), wk = 0.0015026 k( 666) = ( 0.4545455 0.0221993 0.0312277), wk = 0.0015026 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0015026 k( 7) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0015026 k( 8) = ( 0.0000000 0.0909091 0.0909091), wk = 0.0015026 k( 9) = ( 0.0000000 0.0909091 0.1818182), wk = 0.0015026 k( 10) = ( 0.0000000 0.0909091 0.2727273), wk = 0.0015026 k( 11) = ( 0.0000000 0.0909091 0.3636364), wk = 0.0015026 k( 12) = ( 0.0000000 0.0909091 0.4545455), wk = 0.0015026 k( 13) = ( 0.0000000 0.0909091 -0.4545455), wk = 0.0015026 k( 14) = ( 0.0000000 0.0909091 -0.3636364), wk = 0.0015026 k( 15) = ( 0.0000000 0.0909091 -0.2727273), wk = 0.0015026 k( 16) = ( 0.0000000 0.0909091 -0.1818182), wk = 0.0015026 k( 17) = ( 0.0000000 0.0909091 -0.0909091), wk = 0.0015026 k( 18) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0015026 k( 19) = ( 0.0000000 0.1818182 0.0909091), wk = 0.0015026 k( 20) = ( 0.0000000 0.1818182 0.1818182), wk = 0.0015026 k( 21) = ( 0.0000000 0.1818182 0.2727273), wk = 0.0015026 k( 22) = ( 0.0000000 0.1818182 0.3636364), wk = 0.0015026 k( 23) = ( 0.0000000 0.1818182 0.4545455), wk = 0.0015026 k( 24) = ( 0.0000000 0.1818182 -0.4545455), wk = 0.0015026 k( 25) = ( 0.0000000 0.1818182 -0.3636364), wk = 0.0015026 k( 26) = ( 0.0000000 0.1818182 -0.2727273), wk = 0.0015026 k( 27) = ( 0.0000000 0.1818182 -0.1818182), wk = 0.0015026 k( 28) = ( 0.0000000 0.1818182 -0.0909091), wk = 0.0015026 k( 29) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0015026 k( 30) = ( 0.0000000 0.2727273 0.0909091), wk = 0.0015026 k( 31) = ( 0.0000000 0.2727273 0.1818182), wk = 0.0015026 k( 32) = ( 0.0000000 0.2727273 0.2727273), wk = 0.0015026 k( 33) = ( 0.0000000 0.2727273 0.3636364), wk = 0.0015026 k( 34) = ( 0.0000000 0.2727273 0.4545455), wk = 0.0015026 k( 35) = ( 0.0000000 0.2727273 -0.4545455), wk = 0.0015026 k( 36) = ( 0.0000000 0.2727273 -0.3636364), wk = 0.0015026 k( 37) = ( 0.0000000 0.2727273 -0.2727273), wk = 0.0015026 k( 38) = ( 0.0000000 0.2727273 -0.1818182), wk = 0.0015026 k( 39) = ( 0.0000000 0.2727273 -0.0909091), wk = 0.0015026 k( 40) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0015026 k( 41) = ( 0.0000000 0.3636364 0.0909091), wk = 0.0015026 k( 42) = ( 0.0000000 0.3636364 0.1818182), wk = 0.0015026 k( 43) = ( 0.0000000 0.3636364 0.2727273), wk = 0.0015026 k( 44) = ( 0.0000000 0.3636364 0.3636364), wk = 0.0015026 k( 45) = ( 0.0000000 0.3636364 0.4545455), wk = 0.0015026 k( 46) = ( 0.0000000 0.3636364 -0.4545455), wk = 0.0015026 k( 47) = ( 0.0000000 0.3636364 -0.3636364), wk = 0.0015026 k( 48) = ( 0.0000000 0.3636364 -0.2727273), wk = 0.0015026 k( 49) = ( 0.0000000 0.3636364 -0.1818182), wk = 0.0015026 k( 50) = ( 0.0000000 0.3636364 -0.0909091), wk = 0.0015026 k( 51) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0015026 k( 52) = ( 0.0000000 0.4545455 0.0909091), wk = 0.0015026 k( 53) = ( 0.0000000 0.4545455 0.1818182), wk = 0.0015026 k( 54) = ( 0.0000000 0.4545455 0.2727273), wk = 0.0015026 k( 55) = ( 0.0000000 0.4545455 0.3636364), wk = 0.0015026 k( 56) = ( 0.0000000 0.4545455 0.4545455), wk = 0.0015026 k( 57) = ( 0.0000000 0.4545455 -0.4545455), wk = 0.0015026 k( 58) = ( 0.0000000 0.4545455 -0.3636364), wk = 0.0015026 k( 59) = ( 0.0000000 0.4545455 -0.2727273), wk = 0.0015026 k( 60) = ( 0.0000000 0.4545455 -0.1818182), wk = 0.0015026 k( 61) = ( 0.0000000 0.4545455 -0.0909091), wk = 0.0015026 k( 62) = ( 0.0909091 -0.0000000 -0.0000000), wk = 0.0015026 k( 63) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0015026 k( 64) = ( 0.0909091 -0.0000000 0.1818182), wk = 0.0015026 k( 65) = ( 0.0909091 -0.0000000 0.2727273), wk = 0.0015026 k( 66) = ( 0.0909091 -0.0000000 0.3636364), wk = 0.0015026 k( 67) = ( 0.0909091 -0.0000000 0.4545455), wk = 0.0015026 k( 68) = ( 0.0909091 -0.0000000 -0.4545455), wk = 0.0015026 k( 69) = ( 0.0909091 -0.0000000 -0.3636364), wk = 0.0015026 k( 70) = ( 0.0909091 -0.0000000 -0.2727273), wk = 0.0015026 k( 71) = ( 0.0909091 -0.0000000 -0.1818182), wk = 0.0015026 k( 72) = ( 0.0909091 -0.0000000 -0.0909091), wk = 0.0015026 k( 73) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0015026 k( 74) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0015026 k( 75) = ( 0.0909091 0.0909091 0.1818182), wk = 0.0015026 k( 76) = ( 0.0909091 0.0909091 0.2727273), wk = 0.0015026 k( 77) = ( 0.0909091 0.0909091 0.3636364), wk = 0.0015026 k( 78) = ( 0.0909091 0.0909091 0.4545455), wk = 0.0015026 k( 79) = ( 0.0909091 0.0909091 -0.4545455), wk = 0.0015026 k( 80) = ( 0.0909091 0.0909091 -0.3636364), wk = 0.0015026 k( 81) = ( 0.0909091 0.0909091 -0.2727273), wk = 0.0015026 k( 82) = ( 0.0909091 0.0909091 -0.1818182), wk = 0.0015026 k( 83) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0015026 k( 84) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0015026 k( 85) = ( 0.0909091 0.1818182 0.0909091), wk = 0.0015026 k( 86) = ( 0.0909091 0.1818182 0.1818182), wk = 0.0015026 k( 87) = ( 0.0909091 0.1818182 0.2727273), wk = 0.0015026 k( 88) = ( 0.0909091 0.1818182 0.3636364), wk = 0.0015026 k( 89) = ( 0.0909091 0.1818182 0.4545455), wk = 0.0015026 k( 90) = ( 0.0909091 0.1818182 -0.4545455), wk = 0.0015026 k( 91) = ( 0.0909091 0.1818182 -0.3636364), wk = 0.0015026 k( 92) = ( 0.0909091 0.1818182 -0.2727273), wk = 0.0015026 k( 93) = ( 0.0909091 0.1818182 -0.1818182), wk = 0.0015026 k( 94) = ( 0.0909091 0.1818182 -0.0909091), wk = 0.0015026 k( 95) = ( 0.0909091 0.2727273 -0.0000000), wk = 0.0015026 k( 96) = ( 0.0909091 0.2727273 0.0909091), wk = 0.0015026 k( 97) = ( 0.0909091 0.2727273 0.1818182), wk = 0.0015026 k( 98) = ( 0.0909091 0.2727273 0.2727273), wk = 0.0015026 k( 99) = ( 0.0909091 0.2727273 0.3636364), wk = 0.0015026 k( 100) = ( 0.0909091 0.2727273 0.4545455), wk = 0.0015026 k( 101) = ( 0.0909091 0.2727273 -0.4545455), wk = 0.0015026 k( 102) = ( 0.0909091 0.2727273 -0.3636364), wk = 0.0015026 k( 103) = ( 0.0909091 0.2727273 -0.2727273), wk = 0.0015026 k( 104) = ( 0.0909091 0.2727273 -0.1818182), wk = 0.0015026 k( 105) = ( 0.0909091 0.2727273 -0.0909091), wk = 0.0015026 k( 106) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0015026 k( 107) = ( 0.0909091 0.3636364 0.0909091), wk = 0.0015026 k( 108) = ( 0.0909091 0.3636364 0.1818182), wk = 0.0015026 k( 109) = ( 0.0909091 0.3636364 0.2727273), wk = 0.0015026 k( 110) = ( 0.0909091 0.3636364 0.3636364), wk = 0.0015026 k( 111) = ( 0.0909091 0.3636364 0.4545455), wk = 0.0015026 k( 112) = ( 0.0909091 0.3636364 -0.4545455), wk = 0.0015026 k( 113) = ( 0.0909091 0.3636364 -0.3636364), wk = 0.0015026 k( 114) = ( 0.0909091 0.3636364 -0.2727273), wk = 0.0015026 k( 115) = ( 0.0909091 0.3636364 -0.1818182), wk = 0.0015026 k( 116) = ( 0.0909091 0.3636364 -0.0909091), wk = 0.0015026 k( 117) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0015026 k( 118) = ( 0.0909091 0.4545455 0.0909091), wk = 0.0015026 k( 119) = ( 0.0909091 0.4545455 0.1818182), wk = 0.0015026 k( 120) = ( 0.0909091 0.4545455 0.2727273), wk = 0.0015026 k( 121) = ( 0.0909091 0.4545455 0.3636364), wk = 0.0015026 k( 122) = ( 0.0909091 0.4545455 0.4545455), wk = 0.0015026 k( 123) = ( 0.0909091 0.4545455 -0.4545455), wk = 0.0015026 k( 124) = ( 0.0909091 0.4545455 -0.3636364), wk = 0.0015026 k( 125) = ( 0.0909091 0.4545455 -0.2727273), wk = 0.0015026 k( 126) = ( 0.0909091 0.4545455 -0.1818182), wk = 0.0015026 k( 127) = ( 0.0909091 0.4545455 -0.0909091), wk = 0.0015026 k( 128) = ( 0.0909091 -0.4545455 -0.0000000), wk = 0.0015026 k( 129) = ( 0.0909091 -0.4545455 0.0909091), wk = 0.0015026 k( 130) = ( 0.0909091 -0.4545455 0.1818182), wk = 0.0015026 k( 131) = ( 0.0909091 -0.4545455 0.2727273), wk = 0.0015026 k( 132) = ( 0.0909091 -0.4545455 0.3636364), wk = 0.0015026 k( 133) = ( 0.0909091 -0.4545455 0.4545455), wk = 0.0015026 k( 134) = ( 0.0909091 -0.4545455 -0.4545455), wk = 0.0015026 k( 135) = ( 0.0909091 -0.4545455 -0.3636364), wk = 0.0015026 k( 136) = ( 0.0909091 -0.4545455 -0.2727273), wk = 0.0015026 k( 137) = ( 0.0909091 -0.4545455 -0.1818182), wk = 0.0015026 k( 138) = ( 0.0909091 -0.4545455 -0.0909091), wk = 0.0015026 k( 139) = ( 0.0909091 -0.3636364 -0.0000000), wk = 0.0015026 k( 140) = ( 0.0909091 -0.3636364 0.0909091), wk = 0.0015026 k( 141) = ( 0.0909091 -0.3636364 0.1818182), wk = 0.0015026 k( 142) = ( 0.0909091 -0.3636364 0.2727273), wk = 0.0015026 k( 143) = ( 0.0909091 -0.3636364 0.3636364), wk = 0.0015026 k( 144) = ( 0.0909091 -0.3636364 0.4545455), wk = 0.0015026 k( 145) = ( 0.0909091 -0.3636364 -0.4545455), wk = 0.0015026 k( 146) = ( 0.0909091 -0.3636364 -0.3636364), wk = 0.0015026 k( 147) = ( 0.0909091 -0.3636364 -0.2727273), wk = 0.0015026 k( 148) = ( 0.0909091 -0.3636364 -0.1818182), wk = 0.0015026 k( 149) = ( 0.0909091 -0.3636364 -0.0909091), wk = 0.0015026 k( 150) = ( 0.0909091 -0.2727273 0.0000000), wk = 0.0015026 k( 151) = ( 0.0909091 -0.2727273 0.0909091), wk = 0.0015026 k( 152) = ( 0.0909091 -0.2727273 0.1818182), wk = 0.0015026 k( 153) = ( 0.0909091 -0.2727273 0.2727273), wk = 0.0015026 k( 154) = ( 0.0909091 -0.2727273 0.3636364), wk = 0.0015026 k( 155) = ( 0.0909091 -0.2727273 0.4545455), wk = 0.0015026 k( 156) = ( 0.0909091 -0.2727273 -0.4545455), wk = 0.0015026 k( 157) = ( 0.0909091 -0.2727273 -0.3636364), wk = 0.0015026 k( 158) = ( 0.0909091 -0.2727273 -0.2727273), wk = 0.0015026 k( 159) = ( 0.0909091 -0.2727273 -0.1818182), wk = 0.0015026 k( 160) = ( 0.0909091 -0.2727273 -0.0909091), wk = 0.0015026 k( 161) = ( 0.0909091 -0.1818182 -0.0000000), wk = 0.0015026 k( 162) = ( 0.0909091 -0.1818182 0.0909091), wk = 0.0015026 k( 163) = ( 0.0909091 -0.1818182 0.1818182), wk = 0.0015026 k( 164) = ( 0.0909091 -0.1818182 0.2727273), wk = 0.0015026 k( 165) = ( 0.0909091 -0.1818182 0.3636364), wk = 0.0015026 k( 166) = ( 0.0909091 -0.1818182 0.4545455), wk = 0.0015026 k( 167) = ( 0.0909091 -0.1818182 -0.4545455), wk = 0.0015026 k( 168) = ( 0.0909091 -0.1818182 -0.3636364), wk = 0.0015026 k( 169) = ( 0.0909091 -0.1818182 -0.2727273), wk = 0.0015026 k( 170) = ( 0.0909091 -0.1818182 -0.1818182), wk = 0.0015026 k( 171) = ( 0.0909091 -0.1818182 -0.0909091), wk = 0.0015026 k( 172) = ( 0.0909091 -0.0909091 -0.0000000), wk = 0.0015026 k( 173) = ( 0.0909091 -0.0909091 0.0909091), wk = 0.0015026 k( 174) = ( 0.0909091 -0.0909091 0.1818182), wk = 0.0015026 k( 175) = ( 0.0909091 -0.0909091 0.2727273), wk = 0.0015026 k( 176) = ( 0.0909091 -0.0909091 0.3636364), wk = 0.0015026 k( 177) = ( 0.0909091 -0.0909091 0.4545455), wk = 0.0015026 k( 178) = ( 0.0909091 -0.0909091 -0.4545455), wk = 0.0015026 k( 179) = ( 0.0909091 -0.0909091 -0.3636364), wk = 0.0015026 k( 180) = ( 0.0909091 -0.0909091 -0.2727273), wk = 0.0015026 k( 181) = ( 0.0909091 -0.0909091 -0.1818182), wk = 0.0015026 k( 182) = ( 0.0909091 -0.0909091 -0.0909091), wk = 0.0015026 k( 183) = ( 0.1818182 -0.0000000 -0.0000000), wk = 0.0015026 k( 184) = ( 0.1818182 -0.0000000 0.0909091), wk = 0.0015026 k( 185) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0015026 k( 186) = ( 0.1818182 -0.0000000 0.2727273), wk = 0.0015026 k( 187) = ( 0.1818182 -0.0000000 0.3636364), wk = 0.0015026 k( 188) = ( 0.1818182 -0.0000000 0.4545455), wk = 0.0015026 k( 189) = ( 0.1818182 -0.0000000 -0.4545455), wk = 0.0015026 k( 190) = ( 0.1818182 -0.0000000 -0.3636364), wk = 0.0015026 k( 191) = ( 0.1818182 -0.0000000 -0.2727273), wk = 0.0015026 k( 192) = ( 0.1818182 -0.0000000 -0.1818182), wk = 0.0015026 k( 193) = ( 0.1818182 -0.0000000 -0.0909091), wk = 0.0015026 k( 194) = ( 0.1818182 0.0909091 -0.0000000), wk = 0.0015026 k( 195) = ( 0.1818182 0.0909091 0.0909091), wk = 0.0015026 k( 196) = ( 0.1818182 0.0909091 0.1818182), wk = 0.0015026 k( 197) = ( 0.1818182 0.0909091 0.2727273), wk = 0.0015026 k( 198) = ( 0.1818182 0.0909091 0.3636364), wk = 0.0015026 k( 199) = ( 0.1818182 0.0909091 0.4545455), wk = 0.0015026 k( 200) = ( 0.1818182 0.0909091 -0.4545455), wk = 0.0015026 k( 201) = ( 0.1818182 0.0909091 -0.3636364), wk = 0.0015026 k( 202) = ( 0.1818182 0.0909091 -0.2727273), wk = 0.0015026 k( 203) = ( 0.1818182 0.0909091 -0.1818182), wk = 0.0015026 k( 204) = ( 0.1818182 0.0909091 -0.0909091), wk = 0.0015026 k( 205) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0015026 k( 206) = ( 0.1818182 0.1818182 0.0909091), wk = 0.0015026 k( 207) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0015026 k( 208) = ( 0.1818182 0.1818182 0.2727273), wk = 0.0015026 k( 209) = ( 0.1818182 0.1818182 0.3636364), wk = 0.0015026 k( 210) = ( 0.1818182 0.1818182 0.4545455), wk = 0.0015026 k( 211) = ( 0.1818182 0.1818182 -0.4545455), wk = 0.0015026 k( 212) = ( 0.1818182 0.1818182 -0.3636364), wk = 0.0015026 k( 213) = ( 0.1818182 0.1818182 -0.2727273), wk = 0.0015026 k( 214) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0015026 k( 215) = ( 0.1818182 0.1818182 -0.0909091), wk = 0.0015026 k( 216) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0015026 k( 217) = ( 0.1818182 0.2727273 0.0909091), wk = 0.0015026 k( 218) = ( 0.1818182 0.2727273 0.1818182), wk = 0.0015026 k( 219) = ( 0.1818182 0.2727273 0.2727273), wk = 0.0015026 k( 220) = ( 0.1818182 0.2727273 0.3636364), wk = 0.0015026 k( 221) = ( 0.1818182 0.2727273 0.4545455), wk = 0.0015026 k( 222) = ( 0.1818182 0.2727273 -0.4545455), wk = 0.0015026 k( 223) = ( 0.1818182 0.2727273 -0.3636364), wk = 0.0015026 k( 224) = ( 0.1818182 0.2727273 -0.2727273), wk = 0.0015026 k( 225) = ( 0.1818182 0.2727273 -0.1818182), wk = 0.0015026 k( 226) = ( 0.1818182 0.2727273 -0.0909091), wk = 0.0015026 k( 227) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0015026 k( 228) = ( 0.1818182 0.3636364 0.0909091), wk = 0.0015026 k( 229) = ( 0.1818182 0.3636364 0.1818182), wk = 0.0015026 k( 230) = ( 0.1818182 0.3636364 0.2727273), wk = 0.0015026 k( 231) = ( 0.1818182 0.3636364 0.3636364), wk = 0.0015026 k( 232) = ( 0.1818182 0.3636364 0.4545455), wk = 0.0015026 k( 233) = ( 0.1818182 0.3636364 -0.4545455), wk = 0.0015026 k( 234) = ( 0.1818182 0.3636364 -0.3636364), wk = 0.0015026 k( 235) = ( 0.1818182 0.3636364 -0.2727273), wk = 0.0015026 k( 236) = ( 0.1818182 0.3636364 -0.1818182), wk = 0.0015026 k( 237) = ( 0.1818182 0.3636364 -0.0909091), wk = 0.0015026 k( 238) = ( 0.1818182 0.4545455 0.0000000), wk = 0.0015026 k( 239) = ( 0.1818182 0.4545455 0.0909091), wk = 0.0015026 k( 240) = ( 0.1818182 0.4545455 0.1818182), wk = 0.0015026 k( 241) = ( 0.1818182 0.4545455 0.2727273), wk = 0.0015026 k( 242) = ( 0.1818182 0.4545455 0.3636364), wk = 0.0015026 k( 243) = ( 0.1818182 0.4545455 0.4545455), wk = 0.0015026 k( 244) = ( 0.1818182 0.4545455 -0.4545455), wk = 0.0015026 k( 245) = ( 0.1818182 0.4545455 -0.3636364), wk = 0.0015026 k( 246) = ( 0.1818182 0.4545455 -0.2727273), wk = 0.0015026 k( 247) = ( 0.1818182 0.4545455 -0.1818182), wk = 0.0015026 k( 248) = ( 0.1818182 0.4545455 -0.0909091), wk = 0.0015026 k( 249) = ( 0.1818182 -0.4545455 -0.0000000), wk = 0.0015026 k( 250) = ( 0.1818182 -0.4545455 0.0909091), wk = 0.0015026 k( 251) = ( 0.1818182 -0.4545455 0.1818182), wk = 0.0015026 k( 252) = ( 0.1818182 -0.4545455 0.2727273), wk = 0.0015026 k( 253) = ( 0.1818182 -0.4545455 0.3636364), wk = 0.0015026 k( 254) = ( 0.1818182 -0.4545455 0.4545455), wk = 0.0015026 k( 255) = ( 0.1818182 -0.4545455 -0.4545455), wk = 0.0015026 k( 256) = ( 0.1818182 -0.4545455 -0.3636364), wk = 0.0015026 k( 257) = ( 0.1818182 -0.4545455 -0.2727273), wk = 0.0015026 k( 258) = ( 0.1818182 -0.4545455 -0.1818182), wk = 0.0015026 k( 259) = ( 0.1818182 -0.4545455 -0.0909091), wk = 0.0015026 k( 260) = ( 0.1818182 -0.3636364 -0.0000000), wk = 0.0015026 k( 261) = ( 0.1818182 -0.3636364 0.0909091), wk = 0.0015026 k( 262) = ( 0.1818182 -0.3636364 0.1818182), wk = 0.0015026 k( 263) = ( 0.1818182 -0.3636364 0.2727273), wk = 0.0015026 k( 264) = ( 0.1818182 -0.3636364 0.3636364), wk = 0.0015026 k( 265) = ( 0.1818182 -0.3636364 0.4545455), wk = 0.0015026 k( 266) = ( 0.1818182 -0.3636364 -0.4545455), wk = 0.0015026 k( 267) = ( 0.1818182 -0.3636364 -0.3636364), wk = 0.0015026 k( 268) = ( 0.1818182 -0.3636364 -0.2727273), wk = 0.0015026 k( 269) = ( 0.1818182 -0.3636364 -0.1818182), wk = 0.0015026 k( 270) = ( 0.1818182 -0.3636364 -0.0909091), wk = 0.0015026 k( 271) = ( 0.1818182 -0.2727273 0.0000000), wk = 0.0015026 k( 272) = ( 0.1818182 -0.2727273 0.0909091), wk = 0.0015026 k( 273) = ( 0.1818182 -0.2727273 0.1818182), wk = 0.0015026 k( 274) = ( 0.1818182 -0.2727273 0.2727273), wk = 0.0015026 k( 275) = ( 0.1818182 -0.2727273 0.3636364), wk = 0.0015026 k( 276) = ( 0.1818182 -0.2727273 0.4545455), wk = 0.0015026 k( 277) = ( 0.1818182 -0.2727273 -0.4545455), wk = 0.0015026 k( 278) = ( 0.1818182 -0.2727273 -0.3636364), wk = 0.0015026 k( 279) = ( 0.1818182 -0.2727273 -0.2727273), wk = 0.0015026 k( 280) = ( 0.1818182 -0.2727273 -0.1818182), wk = 0.0015026 k( 281) = ( 0.1818182 -0.2727273 -0.0909091), wk = 0.0015026 k( 282) = ( 0.1818182 -0.1818182 -0.0000000), wk = 0.0015026 k( 283) = ( 0.1818182 -0.1818182 0.0909091), wk = 0.0015026 k( 284) = ( 0.1818182 -0.1818182 0.1818182), wk = 0.0015026 k( 285) = ( 0.1818182 -0.1818182 0.2727273), wk = 0.0015026 k( 286) = ( 0.1818182 -0.1818182 0.3636364), wk = 0.0015026 k( 287) = ( 0.1818182 -0.1818182 0.4545455), wk = 0.0015026 k( 288) = ( 0.1818182 -0.1818182 -0.4545455), wk = 0.0015026 k( 289) = ( 0.1818182 -0.1818182 -0.3636364), wk = 0.0015026 k( 290) = ( 0.1818182 -0.1818182 -0.2727273), wk = 0.0015026 k( 291) = ( 0.1818182 -0.1818182 -0.1818182), wk = 0.0015026 k( 292) = ( 0.1818182 -0.1818182 -0.0909091), wk = 0.0015026 k( 293) = ( 0.1818182 -0.0909091 -0.0000000), wk = 0.0015026 k( 294) = ( 0.1818182 -0.0909091 0.0909091), wk = 0.0015026 k( 295) = ( 0.1818182 -0.0909091 0.1818182), wk = 0.0015026 k( 296) = ( 0.1818182 -0.0909091 0.2727273), wk = 0.0015026 k( 297) = ( 0.1818182 -0.0909091 0.3636364), wk = 0.0015026 k( 298) = ( 0.1818182 -0.0909091 0.4545455), wk = 0.0015026 k( 299) = ( 0.1818182 -0.0909091 -0.4545455), wk = 0.0015026 k( 300) = ( 0.1818182 -0.0909091 -0.3636364), wk = 0.0015026 k( 301) = ( 0.1818182 -0.0909091 -0.2727273), wk = 0.0015026 k( 302) = ( 0.1818182 -0.0909091 -0.1818182), wk = 0.0015026 k( 303) = ( 0.1818182 -0.0909091 -0.0909091), wk = 0.0015026 k( 304) = ( 0.2727273 0.0000000 -0.0000000), wk = 0.0015026 k( 305) = ( 0.2727273 0.0000000 0.0909091), wk = 0.0015026 k( 306) = ( 0.2727273 0.0000000 0.1818182), wk = 0.0015026 k( 307) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0015026 k( 308) = ( 0.2727273 0.0000000 0.3636364), wk = 0.0015026 k( 309) = ( 0.2727273 0.0000000 0.4545455), wk = 0.0015026 k( 310) = ( 0.2727273 0.0000000 -0.4545455), wk = 0.0015026 k( 311) = ( 0.2727273 0.0000000 -0.3636364), wk = 0.0015026 k( 312) = ( 0.2727273 0.0000000 -0.2727273), wk = 0.0015026 k( 313) = ( 0.2727273 0.0000000 -0.1818182), wk = 0.0015026 k( 314) = ( 0.2727273 0.0000000 -0.0909091), wk = 0.0015026 k( 315) = ( 0.2727273 0.0909091 -0.0000000), wk = 0.0015026 k( 316) = ( 0.2727273 0.0909091 0.0909091), wk = 0.0015026 k( 317) = ( 0.2727273 0.0909091 0.1818182), wk = 0.0015026 k( 318) = ( 0.2727273 0.0909091 0.2727273), wk = 0.0015026 k( 319) = ( 0.2727273 0.0909091 0.3636364), wk = 0.0015026 k( 320) = ( 0.2727273 0.0909091 0.4545455), wk = 0.0015026 k( 321) = ( 0.2727273 0.0909091 -0.4545455), wk = 0.0015026 k( 322) = ( 0.2727273 0.0909091 -0.3636364), wk = 0.0015026 k( 323) = ( 0.2727273 0.0909091 -0.2727273), wk = 0.0015026 k( 324) = ( 0.2727273 0.0909091 -0.1818182), wk = 0.0015026 k( 325) = ( 0.2727273 0.0909091 -0.0909091), wk = 0.0015026 k( 326) = ( 0.2727273 0.1818182 -0.0000000), wk = 0.0015026 k( 327) = ( 0.2727273 0.1818182 0.0909091), wk = 0.0015026 k( 328) = ( 0.2727273 0.1818182 0.1818182), wk = 0.0015026 k( 329) = ( 0.2727273 0.1818182 0.2727273), wk = 0.0015026 k( 330) = ( 0.2727273 0.1818182 0.3636364), wk = 0.0015026 k( 331) = ( 0.2727273 0.1818182 0.4545455), wk = 0.0015026 k( 332) = ( 0.2727273 0.1818182 -0.4545455), wk = 0.0015026 k( 333) = ( 0.2727273 0.1818182 -0.3636364), wk = 0.0015026 k( 334) = ( 0.2727273 0.1818182 -0.2727273), wk = 0.0015026 k( 335) = ( 0.2727273 0.1818182 -0.1818182), wk = 0.0015026 k( 336) = ( 0.2727273 0.1818182 -0.0909091), wk = 0.0015026 k( 337) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0015026 k( 338) = ( 0.2727273 0.2727273 0.0909091), wk = 0.0015026 k( 339) = ( 0.2727273 0.2727273 0.1818182), wk = 0.0015026 k( 340) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0015026 k( 341) = ( 0.2727273 0.2727273 0.3636364), wk = 0.0015026 k( 342) = ( 0.2727273 0.2727273 0.4545455), wk = 0.0015026 k( 343) = ( 0.2727273 0.2727273 -0.4545455), wk = 0.0015026 k( 344) = ( 0.2727273 0.2727273 -0.3636364), wk = 0.0015026 k( 345) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0015026 k( 346) = ( 0.2727273 0.2727273 -0.1818182), wk = 0.0015026 k( 347) = ( 0.2727273 0.2727273 -0.0909091), wk = 0.0015026 k( 348) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0015026 k( 349) = ( 0.2727273 0.3636364 0.0909091), wk = 0.0015026 k( 350) = ( 0.2727273 0.3636364 0.1818182), wk = 0.0015026 k( 351) = ( 0.2727273 0.3636364 0.2727273), wk = 0.0015026 k( 352) = ( 0.2727273 0.3636364 0.3636364), wk = 0.0015026 k( 353) = ( 0.2727273 0.3636364 0.4545455), wk = 0.0015026 k( 354) = ( 0.2727273 0.3636364 -0.4545455), wk = 0.0015026 k( 355) = ( 0.2727273 0.3636364 -0.3636364), wk = 0.0015026 k( 356) = ( 0.2727273 0.3636364 -0.2727273), wk = 0.0015026 k( 357) = ( 0.2727273 0.3636364 -0.1818182), wk = 0.0015026 k( 358) = ( 0.2727273 0.3636364 -0.0909091), wk = 0.0015026 k( 359) = ( 0.2727273 0.4545455 0.0000000), wk = 0.0015026 k( 360) = ( 0.2727273 0.4545455 0.0909091), wk = 0.0015026 k( 361) = ( 0.2727273 0.4545455 0.1818182), wk = 0.0015026 k( 362) = ( 0.2727273 0.4545455 0.2727273), wk = 0.0015026 k( 363) = ( 0.2727273 0.4545455 0.3636364), wk = 0.0015026 k( 364) = ( 0.2727273 0.4545455 0.4545455), wk = 0.0015026 k( 365) = ( 0.2727273 0.4545455 -0.4545455), wk = 0.0015026 k( 366) = ( 0.2727273 0.4545455 -0.3636364), wk = 0.0015026 k( 367) = ( 0.2727273 0.4545455 -0.2727273), wk = 0.0015026 k( 368) = ( 0.2727273 0.4545455 -0.1818182), wk = 0.0015026 k( 369) = ( 0.2727273 0.4545455 -0.0909091), wk = 0.0015026 k( 370) = ( 0.2727273 -0.4545455 -0.0000000), wk = 0.0015026 k( 371) = ( 0.2727273 -0.4545455 0.0909091), wk = 0.0015026 k( 372) = ( 0.2727273 -0.4545455 0.1818182), wk = 0.0015026 k( 373) = ( 0.2727273 -0.4545455 0.2727273), wk = 0.0015026 k( 374) = ( 0.2727273 -0.4545455 0.3636364), wk = 0.0015026 k( 375) = ( 0.2727273 -0.4545455 0.4545455), wk = 0.0015026 k( 376) = ( 0.2727273 -0.4545455 -0.4545455), wk = 0.0015026 k( 377) = ( 0.2727273 -0.4545455 -0.3636364), wk = 0.0015026 k( 378) = ( 0.2727273 -0.4545455 -0.2727273), wk = 0.0015026 k( 379) = ( 0.2727273 -0.4545455 -0.1818182), wk = 0.0015026 k( 380) = ( 0.2727273 -0.4545455 -0.0909091), wk = 0.0015026 k( 381) = ( 0.2727273 -0.3636364 0.0000000), wk = 0.0015026 k( 382) = ( 0.2727273 -0.3636364 0.0909091), wk = 0.0015026 k( 383) = ( 0.2727273 -0.3636364 0.1818182), wk = 0.0015026 k( 384) = ( 0.2727273 -0.3636364 0.2727273), wk = 0.0015026 k( 385) = ( 0.2727273 -0.3636364 0.3636364), wk = 0.0015026 k( 386) = ( 0.2727273 -0.3636364 0.4545455), wk = 0.0015026 k( 387) = ( 0.2727273 -0.3636364 -0.4545455), wk = 0.0015026 k( 388) = ( 0.2727273 -0.3636364 -0.3636364), wk = 0.0015026 k( 389) = ( 0.2727273 -0.3636364 -0.2727273), wk = 0.0015026 k( 390) = ( 0.2727273 -0.3636364 -0.1818182), wk = 0.0015026 k( 391) = ( 0.2727273 -0.3636364 -0.0909091), wk = 0.0015026 k( 392) = ( 0.2727273 -0.2727273 -0.0000000), wk = 0.0015026 k( 393) = ( 0.2727273 -0.2727273 0.0909091), wk = 0.0015026 k( 394) = ( 0.2727273 -0.2727273 0.1818182), wk = 0.0015026 k( 395) = ( 0.2727273 -0.2727273 0.2727273), wk = 0.0015026 k( 396) = ( 0.2727273 -0.2727273 0.3636364), wk = 0.0015026 k( 397) = ( 0.2727273 -0.2727273 0.4545455), wk = 0.0015026 k( 398) = ( 0.2727273 -0.2727273 -0.4545455), wk = 0.0015026 k( 399) = ( 0.2727273 -0.2727273 -0.3636364), wk = 0.0015026 k( 400) = ( 0.2727273 -0.2727273 -0.2727273), wk = 0.0015026 k( 401) = ( 0.2727273 -0.2727273 -0.1818182), wk = 0.0015026 k( 402) = ( 0.2727273 -0.2727273 -0.0909091), wk = 0.0015026 k( 403) = ( 0.2727273 -0.1818182 -0.0000000), wk = 0.0015026 k( 404) = ( 0.2727273 -0.1818182 0.0909091), wk = 0.0015026 k( 405) = ( 0.2727273 -0.1818182 0.1818182), wk = 0.0015026 k( 406) = ( 0.2727273 -0.1818182 0.2727273), wk = 0.0015026 k( 407) = ( 0.2727273 -0.1818182 0.3636364), wk = 0.0015026 k( 408) = ( 0.2727273 -0.1818182 0.4545455), wk = 0.0015026 k( 409) = ( 0.2727273 -0.1818182 -0.4545455), wk = 0.0015026 k( 410) = ( 0.2727273 -0.1818182 -0.3636364), wk = 0.0015026 k( 411) = ( 0.2727273 -0.1818182 -0.2727273), wk = 0.0015026 k( 412) = ( 0.2727273 -0.1818182 -0.1818182), wk = 0.0015026 k( 413) = ( 0.2727273 -0.1818182 -0.0909091), wk = 0.0015026 k( 414) = ( 0.2727273 -0.0909091 -0.0000000), wk = 0.0015026 k( 415) = ( 0.2727273 -0.0909091 0.0909091), wk = 0.0015026 k( 416) = ( 0.2727273 -0.0909091 0.1818182), wk = 0.0015026 k( 417) = ( 0.2727273 -0.0909091 0.2727273), wk = 0.0015026 k( 418) = ( 0.2727273 -0.0909091 0.3636364), wk = 0.0015026 k( 419) = ( 0.2727273 -0.0909091 0.4545455), wk = 0.0015026 k( 420) = ( 0.2727273 -0.0909091 -0.4545455), wk = 0.0015026 k( 421) = ( 0.2727273 -0.0909091 -0.3636364), wk = 0.0015026 k( 422) = ( 0.2727273 -0.0909091 -0.2727273), wk = 0.0015026 k( 423) = ( 0.2727273 -0.0909091 -0.1818182), wk = 0.0015026 k( 424) = ( 0.2727273 -0.0909091 -0.0909091), wk = 0.0015026 k( 425) = ( 0.3636364 -0.0000000 -0.0000000), wk = 0.0015026 k( 426) = ( 0.3636364 -0.0000000 0.0909091), wk = 0.0015026 k( 427) = ( 0.3636364 -0.0000000 0.1818182), wk = 0.0015026 k( 428) = ( 0.3636364 -0.0000000 0.2727273), wk = 0.0015026 k( 429) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0015026 k( 430) = ( 0.3636364 -0.0000000 0.4545455), wk = 0.0015026 k( 431) = ( 0.3636364 -0.0000000 -0.4545455), wk = 0.0015026 k( 432) = ( 0.3636364 -0.0000000 -0.3636364), wk = 0.0015026 k( 433) = ( 0.3636364 -0.0000000 -0.2727273), wk = 0.0015026 k( 434) = ( 0.3636364 -0.0000000 -0.1818182), wk = 0.0015026 k( 435) = ( 0.3636364 -0.0000000 -0.0909091), wk = 0.0015026 k( 436) = ( 0.3636364 0.0909091 -0.0000000), wk = 0.0015026 k( 437) = ( 0.3636364 0.0909091 0.0909091), wk = 0.0015026 k( 438) = ( 0.3636364 0.0909091 0.1818182), wk = 0.0015026 k( 439) = ( 0.3636364 0.0909091 0.2727273), wk = 0.0015026 k( 440) = ( 0.3636364 0.0909091 0.3636364), wk = 0.0015026 k( 441) = ( 0.3636364 0.0909091 0.4545455), wk = 0.0015026 k( 442) = ( 0.3636364 0.0909091 -0.4545455), wk = 0.0015026 k( 443) = ( 0.3636364 0.0909091 -0.3636364), wk = 0.0015026 k( 444) = ( 0.3636364 0.0909091 -0.2727273), wk = 0.0015026 k( 445) = ( 0.3636364 0.0909091 -0.1818182), wk = 0.0015026 k( 446) = ( 0.3636364 0.0909091 -0.0909091), wk = 0.0015026 k( 447) = ( 0.3636364 0.1818182 -0.0000000), wk = 0.0015026 k( 448) = ( 0.3636364 0.1818182 0.0909091), wk = 0.0015026 k( 449) = ( 0.3636364 0.1818182 0.1818182), wk = 0.0015026 k( 450) = ( 0.3636364 0.1818182 0.2727273), wk = 0.0015026 k( 451) = ( 0.3636364 0.1818182 0.3636364), wk = 0.0015026 k( 452) = ( 0.3636364 0.1818182 0.4545455), wk = 0.0015026 k( 453) = ( 0.3636364 0.1818182 -0.4545455), wk = 0.0015026 k( 454) = ( 0.3636364 0.1818182 -0.3636364), wk = 0.0015026 k( 455) = ( 0.3636364 0.1818182 -0.2727273), wk = 0.0015026 k( 456) = ( 0.3636364 0.1818182 -0.1818182), wk = 0.0015026 k( 457) = ( 0.3636364 0.1818182 -0.0909091), wk = 0.0015026 k( 458) = ( 0.3636364 0.2727273 -0.0000000), wk = 0.0015026 k( 459) = ( 0.3636364 0.2727273 0.0909091), wk = 0.0015026 k( 460) = ( 0.3636364 0.2727273 0.1818182), wk = 0.0015026 k( 461) = ( 0.3636364 0.2727273 0.2727273), wk = 0.0015026 k( 462) = ( 0.3636364 0.2727273 0.3636364), wk = 0.0015026 k( 463) = ( 0.3636364 0.2727273 0.4545455), wk = 0.0015026 k( 464) = ( 0.3636364 0.2727273 -0.4545455), wk = 0.0015026 k( 465) = ( 0.3636364 0.2727273 -0.3636364), wk = 0.0015026 k( 466) = ( 0.3636364 0.2727273 -0.2727273), wk = 0.0015026 k( 467) = ( 0.3636364 0.2727273 -0.1818182), wk = 0.0015026 k( 468) = ( 0.3636364 0.2727273 -0.0909091), wk = 0.0015026 k( 469) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0015026 k( 470) = ( 0.3636364 0.3636364 0.0909091), wk = 0.0015026 k( 471) = ( 0.3636364 0.3636364 0.1818182), wk = 0.0015026 k( 472) = ( 0.3636364 0.3636364 0.2727273), wk = 0.0015026 k( 473) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0015026 k( 474) = ( 0.3636364 0.3636364 0.4545455), wk = 0.0015026 k( 475) = ( 0.3636364 0.3636364 -0.4545455), wk = 0.0015026 k( 476) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0015026 k( 477) = ( 0.3636364 0.3636364 -0.2727273), wk = 0.0015026 k( 478) = ( 0.3636364 0.3636364 -0.1818182), wk = 0.0015026 k( 479) = ( 0.3636364 0.3636364 -0.0909091), wk = 0.0015026 k( 480) = ( 0.3636364 0.4545455 0.0000000), wk = 0.0015026 k( 481) = ( 0.3636364 0.4545455 0.0909091), wk = 0.0015026 k( 482) = ( 0.3636364 0.4545455 0.1818182), wk = 0.0015026 k( 483) = ( 0.3636364 0.4545455 0.2727273), wk = 0.0015026 k( 484) = ( 0.3636364 0.4545455 0.3636364), wk = 0.0015026 k( 485) = ( 0.3636364 0.4545455 0.4545455), wk = 0.0015026 k( 486) = ( 0.3636364 0.4545455 -0.4545455), wk = 0.0015026 k( 487) = ( 0.3636364 0.4545455 -0.3636364), wk = 0.0015026 k( 488) = ( 0.3636364 0.4545455 -0.2727273), wk = 0.0015026 k( 489) = ( 0.3636364 0.4545455 -0.1818182), wk = 0.0015026 k( 490) = ( 0.3636364 0.4545455 -0.0909091), wk = 0.0015026 k( 491) = ( 0.3636364 -0.4545455 -0.0000000), wk = 0.0015026 k( 492) = ( 0.3636364 -0.4545455 0.0909091), wk = 0.0015026 k( 493) = ( 0.3636364 -0.4545455 0.1818182), wk = 0.0015026 k( 494) = ( 0.3636364 -0.4545455 0.2727273), wk = 0.0015026 k( 495) = ( 0.3636364 -0.4545455 0.3636364), wk = 0.0015026 k( 496) = ( 0.3636364 -0.4545455 0.4545455), wk = 0.0015026 k( 497) = ( 0.3636364 -0.4545455 -0.4545455), wk = 0.0015026 k( 498) = ( 0.3636364 -0.4545455 -0.3636364), wk = 0.0015026 k( 499) = ( 0.3636364 -0.4545455 -0.2727273), wk = 0.0015026 k( 500) = ( 0.3636364 -0.4545455 -0.1818182), wk = 0.0015026 k( 501) = ( 0.3636364 -0.4545455 -0.0909091), wk = 0.0015026 k( 502) = ( 0.3636364 -0.3636364 -0.0000000), wk = 0.0015026 k( 503) = ( 0.3636364 -0.3636364 0.0909091), wk = 0.0015026 k( 504) = ( 0.3636364 -0.3636364 0.1818182), wk = 0.0015026 k( 505) = ( 0.3636364 -0.3636364 0.2727273), wk = 0.0015026 k( 506) = ( 0.3636364 -0.3636364 0.3636364), wk = 0.0015026 k( 507) = ( 0.3636364 -0.3636364 0.4545455), wk = 0.0015026 k( 508) = ( 0.3636364 -0.3636364 -0.4545455), wk = 0.0015026 k( 509) = ( 0.3636364 -0.3636364 -0.3636364), wk = 0.0015026 k( 510) = ( 0.3636364 -0.3636364 -0.2727273), wk = 0.0015026 k( 511) = ( 0.3636364 -0.3636364 -0.1818182), wk = 0.0015026 k( 512) = ( 0.3636364 -0.3636364 -0.0909091), wk = 0.0015026 k( 513) = ( 0.3636364 -0.2727273 0.0000000), wk = 0.0015026 k( 514) = ( 0.3636364 -0.2727273 0.0909091), wk = 0.0015026 k( 515) = ( 0.3636364 -0.2727273 0.1818182), wk = 0.0015026 k( 516) = ( 0.3636364 -0.2727273 0.2727273), wk = 0.0015026 k( 517) = ( 0.3636364 -0.2727273 0.3636364), wk = 0.0015026 k( 518) = ( 0.3636364 -0.2727273 0.4545455), wk = 0.0015026 k( 519) = ( 0.3636364 -0.2727273 -0.4545455), wk = 0.0015026 k( 520) = ( 0.3636364 -0.2727273 -0.3636364), wk = 0.0015026 k( 521) = ( 0.3636364 -0.2727273 -0.2727273), wk = 0.0015026 k( 522) = ( 0.3636364 -0.2727273 -0.1818182), wk = 0.0015026 k( 523) = ( 0.3636364 -0.2727273 -0.0909091), wk = 0.0015026 k( 524) = ( 0.3636364 -0.1818182 -0.0000000), wk = 0.0015026 k( 525) = ( 0.3636364 -0.1818182 0.0909091), wk = 0.0015026 k( 526) = ( 0.3636364 -0.1818182 0.1818182), wk = 0.0015026 k( 527) = ( 0.3636364 -0.1818182 0.2727273), wk = 0.0015026 k( 528) = ( 0.3636364 -0.1818182 0.3636364), wk = 0.0015026 k( 529) = ( 0.3636364 -0.1818182 0.4545455), wk = 0.0015026 k( 530) = ( 0.3636364 -0.1818182 -0.4545455), wk = 0.0015026 k( 531) = ( 0.3636364 -0.1818182 -0.3636364), wk = 0.0015026 k( 532) = ( 0.3636364 -0.1818182 -0.2727273), wk = 0.0015026 k( 533) = ( 0.3636364 -0.1818182 -0.1818182), wk = 0.0015026 k( 534) = ( 0.3636364 -0.1818182 -0.0909091), wk = 0.0015026 k( 535) = ( 0.3636364 -0.0909091 -0.0000000), wk = 0.0015026 k( 536) = ( 0.3636364 -0.0909091 0.0909091), wk = 0.0015026 k( 537) = ( 0.3636364 -0.0909091 0.1818182), wk = 0.0015026 k( 538) = ( 0.3636364 -0.0909091 0.2727273), wk = 0.0015026 k( 539) = ( 0.3636364 -0.0909091 0.3636364), wk = 0.0015026 k( 540) = ( 0.3636364 -0.0909091 0.4545455), wk = 0.0015026 k( 541) = ( 0.3636364 -0.0909091 -0.4545455), wk = 0.0015026 k( 542) = ( 0.3636364 -0.0909091 -0.3636364), wk = 0.0015026 k( 543) = ( 0.3636364 -0.0909091 -0.2727273), wk = 0.0015026 k( 544) = ( 0.3636364 -0.0909091 -0.1818182), wk = 0.0015026 k( 545) = ( 0.3636364 -0.0909091 -0.0909091), wk = 0.0015026 k( 546) = ( 0.4545455 0.0000000 -0.0000000), wk = 0.0015026 k( 547) = ( 0.4545455 0.0000000 0.0909091), wk = 0.0015026 k( 548) = ( 0.4545455 0.0000000 0.1818182), wk = 0.0015026 k( 549) = ( 0.4545455 0.0000000 0.2727273), wk = 0.0015026 k( 550) = ( 0.4545455 0.0000000 0.3636364), wk = 0.0015026 k( 551) = ( 0.4545455 0.0000000 0.4545455), wk = 0.0015026 k( 552) = ( 0.4545455 0.0000000 -0.4545455), wk = 0.0015026 k( 553) = ( 0.4545455 0.0000000 -0.3636364), wk = 0.0015026 k( 554) = ( 0.4545455 0.0000000 -0.2727273), wk = 0.0015026 k( 555) = ( 0.4545455 0.0000000 -0.1818182), wk = 0.0015026 k( 556) = ( 0.4545455 0.0000000 -0.0909091), wk = 0.0015026 k( 557) = ( 0.4545455 0.0909091 -0.0000000), wk = 0.0015026 k( 558) = ( 0.4545455 0.0909091 0.0909091), wk = 0.0015026 k( 559) = ( 0.4545455 0.0909091 0.1818182), wk = 0.0015026 k( 560) = ( 0.4545455 0.0909091 0.2727273), wk = 0.0015026 k( 561) = ( 0.4545455 0.0909091 0.3636364), wk = 0.0015026 k( 562) = ( 0.4545455 0.0909091 0.4545455), wk = 0.0015026 k( 563) = ( 0.4545455 0.0909091 -0.4545455), wk = 0.0015026 k( 564) = ( 0.4545455 0.0909091 -0.3636364), wk = 0.0015026 k( 565) = ( 0.4545455 0.0909091 -0.2727273), wk = 0.0015026 k( 566) = ( 0.4545455 0.0909091 -0.1818182), wk = 0.0015026 k( 567) = ( 0.4545455 0.0909091 -0.0909091), wk = 0.0015026 k( 568) = ( 0.4545455 0.1818182 0.0000000), wk = 0.0015026 k( 569) = ( 0.4545455 0.1818182 0.0909091), wk = 0.0015026 k( 570) = ( 0.4545455 0.1818182 0.1818182), wk = 0.0015026 k( 571) = ( 0.4545455 0.1818182 0.2727273), wk = 0.0015026 k( 572) = ( 0.4545455 0.1818182 0.3636364), wk = 0.0015026 k( 573) = ( 0.4545455 0.1818182 0.4545455), wk = 0.0015026 k( 574) = ( 0.4545455 0.1818182 -0.4545455), wk = 0.0015026 k( 575) = ( 0.4545455 0.1818182 -0.3636364), wk = 0.0015026 k( 576) = ( 0.4545455 0.1818182 -0.2727273), wk = 0.0015026 k( 577) = ( 0.4545455 0.1818182 -0.1818182), wk = 0.0015026 k( 578) = ( 0.4545455 0.1818182 -0.0909091), wk = 0.0015026 k( 579) = ( 0.4545455 0.2727273 -0.0000000), wk = 0.0015026 k( 580) = ( 0.4545455 0.2727273 0.0909091), wk = 0.0015026 k( 581) = ( 0.4545455 0.2727273 0.1818182), wk = 0.0015026 k( 582) = ( 0.4545455 0.2727273 0.2727273), wk = 0.0015026 k( 583) = ( 0.4545455 0.2727273 0.3636364), wk = 0.0015026 k( 584) = ( 0.4545455 0.2727273 0.4545455), wk = 0.0015026 k( 585) = ( 0.4545455 0.2727273 -0.4545455), wk = 0.0015026 k( 586) = ( 0.4545455 0.2727273 -0.3636364), wk = 0.0015026 k( 587) = ( 0.4545455 0.2727273 -0.2727273), wk = 0.0015026 k( 588) = ( 0.4545455 0.2727273 -0.1818182), wk = 0.0015026 k( 589) = ( 0.4545455 0.2727273 -0.0909091), wk = 0.0015026 k( 590) = ( 0.4545455 0.3636364 -0.0000000), wk = 0.0015026 k( 591) = ( 0.4545455 0.3636364 0.0909091), wk = 0.0015026 k( 592) = ( 0.4545455 0.3636364 0.1818182), wk = 0.0015026 k( 593) = ( 0.4545455 0.3636364 0.2727273), wk = 0.0015026 k( 594) = ( 0.4545455 0.3636364 0.3636364), wk = 0.0015026 k( 595) = ( 0.4545455 0.3636364 0.4545455), wk = 0.0015026 k( 596) = ( 0.4545455 0.3636364 -0.4545455), wk = 0.0015026 k( 597) = ( 0.4545455 0.3636364 -0.3636364), wk = 0.0015026 k( 598) = ( 0.4545455 0.3636364 -0.2727273), wk = 0.0015026 k( 599) = ( 0.4545455 0.3636364 -0.1818182), wk = 0.0015026 k( 600) = ( 0.4545455 0.3636364 -0.0909091), wk = 0.0015026 k( 601) = ( 0.4545455 0.4545455 -0.0000000), wk = 0.0015026 k( 602) = ( 0.4545455 0.4545455 0.0909091), wk = 0.0015026 k( 603) = ( 0.4545455 0.4545455 0.1818182), wk = 0.0015026 k( 604) = ( 0.4545455 0.4545455 0.2727273), wk = 0.0015026 k( 605) = ( 0.4545455 0.4545455 0.3636364), wk = 0.0015026 k( 606) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0015026 k( 607) = ( 0.4545455 0.4545455 -0.4545455), wk = 0.0015026 k( 608) = ( 0.4545455 0.4545455 -0.3636364), wk = 0.0015026 k( 609) = ( 0.4545455 0.4545455 -0.2727273), wk = 0.0015026 k( 610) = ( 0.4545455 0.4545455 -0.1818182), wk = 0.0015026 k( 611) = ( 0.4545455 0.4545455 -0.0909091), wk = 0.0015026 k( 612) = ( 0.4545455 -0.4545455 -0.0000000), wk = 0.0015026 k( 613) = ( 0.4545455 -0.4545455 0.0909091), wk = 0.0015026 k( 614) = ( 0.4545455 -0.4545455 0.1818182), wk = 0.0015026 k( 615) = ( 0.4545455 -0.4545455 0.2727273), wk = 0.0015026 k( 616) = ( 0.4545455 -0.4545455 0.3636364), wk = 0.0015026 k( 617) = ( 0.4545455 -0.4545455 0.4545455), wk = 0.0015026 k( 618) = ( 0.4545455 -0.4545455 -0.4545455), wk = 0.0015026 k( 619) = ( 0.4545455 -0.4545455 -0.3636364), wk = 0.0015026 k( 620) = ( 0.4545455 -0.4545455 -0.2727273), wk = 0.0015026 k( 621) = ( 0.4545455 -0.4545455 -0.1818182), wk = 0.0015026 k( 622) = ( 0.4545455 -0.4545455 -0.0909091), wk = 0.0015026 k( 623) = ( 0.4545455 -0.3636364 0.0000000), wk = 0.0015026 k( 624) = ( 0.4545455 -0.3636364 0.0909091), wk = 0.0015026 k( 625) = ( 0.4545455 -0.3636364 0.1818182), wk = 0.0015026 k( 626) = ( 0.4545455 -0.3636364 0.2727273), wk = 0.0015026 k( 627) = ( 0.4545455 -0.3636364 0.3636364), wk = 0.0015026 k( 628) = ( 0.4545455 -0.3636364 0.4545455), wk = 0.0015026 k( 629) = ( 0.4545455 -0.3636364 -0.4545455), wk = 0.0015026 k( 630) = ( 0.4545455 -0.3636364 -0.3636364), wk = 0.0015026 k( 631) = ( 0.4545455 -0.3636364 -0.2727273), wk = 0.0015026 k( 632) = ( 0.4545455 -0.3636364 -0.1818182), wk = 0.0015026 k( 633) = ( 0.4545455 -0.3636364 -0.0909091), wk = 0.0015026 k( 634) = ( 0.4545455 -0.2727273 0.0000000), wk = 0.0015026 k( 635) = ( 0.4545455 -0.2727273 0.0909091), wk = 0.0015026 k( 636) = ( 0.4545455 -0.2727273 0.1818182), wk = 0.0015026 k( 637) = ( 0.4545455 -0.2727273 0.2727273), wk = 0.0015026 k( 638) = ( 0.4545455 -0.2727273 0.3636364), wk = 0.0015026 k( 639) = ( 0.4545455 -0.2727273 0.4545455), wk = 0.0015026 k( 640) = ( 0.4545455 -0.2727273 -0.4545455), wk = 0.0015026 k( 641) = ( 0.4545455 -0.2727273 -0.3636364), wk = 0.0015026 k( 642) = ( 0.4545455 -0.2727273 -0.2727273), wk = 0.0015026 k( 643) = ( 0.4545455 -0.2727273 -0.1818182), wk = 0.0015026 k( 644) = ( 0.4545455 -0.2727273 -0.0909091), wk = 0.0015026 k( 645) = ( 0.4545455 -0.1818182 -0.0000000), wk = 0.0015026 k( 646) = ( 0.4545455 -0.1818182 0.0909091), wk = 0.0015026 k( 647) = ( 0.4545455 -0.1818182 0.1818182), wk = 0.0015026 k( 648) = ( 0.4545455 -0.1818182 0.2727273), wk = 0.0015026 k( 649) = ( 0.4545455 -0.1818182 0.3636364), wk = 0.0015026 k( 650) = ( 0.4545455 -0.1818182 0.4545455), wk = 0.0015026 k( 651) = ( 0.4545455 -0.1818182 -0.4545455), wk = 0.0015026 k( 652) = ( 0.4545455 -0.1818182 -0.3636364), wk = 0.0015026 k( 653) = ( 0.4545455 -0.1818182 -0.2727273), wk = 0.0015026 k( 654) = ( 0.4545455 -0.1818182 -0.1818182), wk = 0.0015026 k( 655) = ( 0.4545455 -0.1818182 -0.0909091), wk = 0.0015026 k( 656) = ( 0.4545455 -0.0909091 -0.0000000), wk = 0.0015026 k( 657) = ( 0.4545455 -0.0909091 0.0909091), wk = 0.0015026 k( 658) = ( 0.4545455 -0.0909091 0.1818182), wk = 0.0015026 k( 659) = ( 0.4545455 -0.0909091 0.2727273), wk = 0.0015026 k( 660) = ( 0.4545455 -0.0909091 0.3636364), wk = 0.0015026 k( 661) = ( 0.4545455 -0.0909091 0.4545455), wk = 0.0015026 k( 662) = ( 0.4545455 -0.0909091 -0.4545455), wk = 0.0015026 k( 663) = ( 0.4545455 -0.0909091 -0.3636364), wk = 0.0015026 k( 664) = ( 0.4545455 -0.0909091 -0.2727273), wk = 0.0015026 k( 665) = ( 0.4545455 -0.0909091 -0.1818182), wk = 0.0015026 k( 666) = ( 0.4545455 -0.0909091 -0.0909091), wk = 0.0015026 Dense grid: 2023 G-vectors FFT dimensions: ( 18, 18, 18) Smooth grid: 1427 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 14, 14) NL pseudopotentials 0.00 Mb ( 7, 14) Each V/rho on FFT grid 0.00 Mb ( 324) Each G-vector array 0.00 Mb ( 57) G-vector shells 0.00 Mb ( 47) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 14, 56) Each subspace H/S matrix 0.00 Mb ( 14, 14) Each matrix 0.01 Mb ( 14, 2, 14) Arrays for rho mixing 0.04 Mb ( 324, 8) Initial potential from superposition of free atoms starting charge 5.99993, renormalised to 6.00000 Starting wfc are 8 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 3.4 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 2.7 total cpu time spent up to now is 19.6 secs total energy = -20.71574792 Ry Harris-Foulkes estimate = -20.71563070 Ry estimated scf accuracy < 0.00184827 Ry iteration # 2 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23.5 secs total energy = -20.71579963 Ry Harris-Foulkes estimate = -20.71577313 Ry estimated scf accuracy < 0.00015697 Ry iteration # 3 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 1.4 total cpu time spent up to now is 27.8 secs total energy = -20.71580155 Ry Harris-Foulkes estimate = -20.71580147 Ry estimated scf accuracy < 0.00000053 Ry iteration # 4 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-09, avg # of iterations = 1.4 total cpu time spent up to now is 32.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 189 PWs) bands (ev): -5.4606 -5.4606 17.9844 17.9844 20.2951 20.2951 20.7303 20.7303 25.4895 25.4895 25.4895 25.4895 28.2405 28.2405 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0993 ( 185 PWs) bands (ev): -5.2417 -5.2417 16.8075 16.8075 19.1489 19.1489 20.3719 20.3719 25.6965 25.6965 27.1076 27.1076 29.1058 29.1058 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1987 ( 180 PWs) bands (ev): -4.5908 -4.5908 13.4747 13.4747 18.3820 18.3820 20.0266 20.0266 25.8466 25.8466 28.0290 28.0290 30.0576 30.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2980 ( 183 PWs) bands (ev): -3.5330 -3.5330 9.9534 9.9534 17.9347 17.9347 19.7596 19.7596 25.2862 25.2862 26.8300 26.8300 32.1127 32.1128 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3974 ( 181 PWs) bands (ev): -2.1521 -2.1521 6.8489 6.8489 17.6498 17.6498 19.6503 19.6503 24.3897 24.3897 25.6423 25.6423 34.8553 34.8553 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4967 ( 174 PWs) bands (ev): -0.8162 -0.8162 4.6356 4.6356 17.5156 17.5156 19.6486 19.6486 23.7854 23.7854 24.9953 24.9953 37.5368 37.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0938 0.0326 ( 185 PWs) bands (ev): -5.2417 -5.2417 16.8075 16.8075 19.1489 19.1489 20.3719 20.3719 25.6965 25.6965 27.1076 27.1076 29.1058 29.1059 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0938 0.1320 ( 180 PWs) bands (ev): -4.8892 -4.8892 15.6164 15.6164 16.9950 16.9950 19.3103 19.3103 26.7814 26.7814 28.8575 28.8575 30.9968 30.9968 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0938 0.2313 ( 181 PWs) bands (ev): -4.1111 -4.1111 12.5598 12.5598 15.7780 15.7780 18.7794 18.7794 27.0356 27.0356 29.7448 29.7448 32.4931 32.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0938 0.3307 ( 182 PWs) bands (ev): -2.9437 -2.9437 9.1545 9.1545 15.4380 15.4380 18.5187 18.5187 26.3495 26.3495 28.9312 28.9312 33.7555 33.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0938 0.4300 ( 176 PWs) bands (ev): -1.5150 -1.5150 6.2466 6.2466 15.5036 15.5036 18.5243 18.5243 25.3794 25.3794 27.8638 27.8638 35.1376 35.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0938 0.5293 ( 173 PWs) bands (ev): -0.4154 -0.4154 4.5212 4.5212 15.9262 15.9262 18.7617 18.7617 24.7102 24.7102 26.9291 26.9291 36.0429 36.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0938-0.4641 ( 177 PWs) bands (ev): -0.9745 -0.9745 5.3294 5.3294 16.6390 16.6390 19.1512 19.1512 24.5752 24.5752 26.3122 26.3122 33.4489 33.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0938-0.3647 ( 179 PWs) bands (ev): -2.4043 -2.4043 7.8729 7.8729 17.5011 17.5011 19.6050 19.6050 25.0255 25.0255 26.0936 26.0936 30.8971 30.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0938-0.2654 ( 183 PWs) bands (ev): -3.7020 -3.7020 11.0992 11.0992 18.2556 18.2556 20.0205 20.0205 25.8138 25.8138 26.3121 26.3121 29.1602 29.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0938-0.1660 ( 182 PWs) bands (ev): -4.6387 -4.6387 14.6120 14.6120 18.6209 18.6209 20.1900 20.1900 26.3403 26.3403 26.9079 26.9079 28.4489 28.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0938-0.0667 ( 185 PWs) bands (ev): -5.1576 -5.1576 17.1799 17.1799 19.0449 19.0449 20.1761 20.1761 26.2444 26.2444 27.3429 27.3429 27.8050 27.8051 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876 0.0653 ( 180 PWs) bands (ev): -4.5908 -4.5908 13.4747 13.4747 18.3820 18.3820 20.0266 20.0266 25.8466 25.8466 28.0290 28.0290 30.0576 30.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876 0.1646 ( 181 PWs) bands (ev): -4.1111 -4.1111 12.5598 12.5598 15.7780 15.7780 18.7794 18.7794 27.0356 27.0356 29.7448 29.7448 32.4930 32.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876 0.2640 ( 179 PWs) bands (ev): -3.2169 -3.2169 11.6821 11.6821 12.5548 12.5548 18.2669 18.2669 27.5073 27.5073 30.8096 30.8096 34.2996 34.2997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876 0.3633 ( 176 PWs) bands (ev): -1.9622 -1.9622 8.7677 8.7677 12.0238 12.0238 18.1064 18.1064 27.1161 27.1161 30.9022 30.9022 34.3133 34.3134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876 0.4626 ( 174 PWs) bands (ev): -0.5458 -0.5458 6.1247 6.1247 12.2847 12.2847 18.2505 18.2505 26.2571 26.2571 30.8691 30.8691 33.6391 33.6391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876 0.5620 ( 172 PWs) bands (ev): 0.1581 0.1581 5.0298 5.0298 12.9695 12.9695 18.6482 18.6482 25.5912 25.5912 29.4835 29.4835 32.9020 32.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876-0.4314 ( 176 PWs) bands (ev): -0.8198 -0.8198 6.4685 6.4685 14.0092 14.0092 19.1891 19.1891 25.2920 25.2920 27.3694 27.3694 31.8124 31.8124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876-0.3321 ( 180 PWs) bands (ev): -2.2483 -2.2483 9.1816 9.1816 15.2261 15.2261 19.7107 19.7107 24.5056 24.5056 26.4248 26.4248 31.0487 31.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6010 0.6010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876-0.2327 ( 181 PWs) bands (ev): -3.4421 -3.4421 12.3997 12.3997 16.0884 16.0884 20.0538 20.0538 23.5440 23.5440 27.1313 27.1313 30.3698 30.3698 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876-0.1334 ( 182 PWs) bands (ev): -4.2522 -4.2522 15.3783 15.3783 16.2351 16.2351 20.1217 20.1217 24.4146 24.4146 27.3141 27.3141 30.3122 30.3122 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876-0.0341 ( 182 PWs) bands (ev): -4.6387 -4.6387 14.6120 14.6120 18.6209 18.6209 20.1900 20.1900 26.3403 26.3403 26.9079 26.9079 28.4489 28.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2815 0.0979 ( 183 PWs) bands (ev): -3.5330 -3.5330 9.9534 9.9534 17.9347 17.9347 19.7596 19.7596 25.2862 25.2862 26.8300 26.8300 32.1127 32.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2815 0.1973 ( 182 PWs) bands (ev): -2.9437 -2.9437 9.1545 9.1545 15.4380 15.4380 18.5187 18.5187 26.3495 26.3495 28.9312 28.9312 33.7554 33.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2815 0.2966 ( 176 PWs) bands (ev): -1.9622 -1.9622 8.7677 8.7677 12.0238 12.0238 18.1064 18.1064 27.1161 27.1161 30.9022 30.9022 34.3133 34.3134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2815 0.3959 ( 174 PWs) bands (ev): -0.6693 -0.6693 8.6869 8.6869 9.0275 9.0275 18.0811 18.0811 27.5675 27.5675 30.8282 30.8282 33.6401 33.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2815 0.4953 ( 173 PWs) bands (ev): 0.6370 0.6370 6.4911 6.4911 9.3656 9.3656 18.3709 18.3709 27.1530 27.1530 30.2082 30.2082 31.5880 31.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2815 0.5946 ( 175 PWs) bands (ev): 0.8794 0.8794 5.9811 5.9811 10.3275 10.3275 18.9073 18.9073 25.9957 25.9957 27.3905 27.3905 32.1588 32.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2815-0.3988 ( 173 PWs) bands (ev): -0.3125 -0.3125 7.6615 7.6615 11.6723 11.6723 19.5481 19.5481 23.3947 23.3947 26.7756 26.7756 31.3778 31.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2815-0.2994 ( 175 PWs) bands (ev): -1.6801 -1.6801 10.1879 10.1879 13.0763 13.0763 20.0647 20.0647 21.3386 21.3386 27.0673 27.0673 30.5466 30.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2815-0.2001 ( 176 PWs) bands (ev): -2.7584 -2.7584 12.7706 12.7706 13.7613 13.7613 20.2614 20.2614 21.2365 21.2365 27.6517 27.6517 30.1812 30.1812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2815-0.1008 ( 181 PWs) bands (ev): -3.4421 -3.4421 12.3997 12.3997 16.0884 16.0884 20.0538 20.0538 23.5440 23.5440 27.1313 27.1313 30.3698 30.3698 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2815-0.0014 ( 183 PWs) bands (ev): -3.7020 -3.7020 11.0992 11.0992 18.2556 18.2556 20.0205 20.0205 25.8138 25.8138 26.3121 26.3122 29.1602 29.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753 0.1306 ( 181 PWs) bands (ev): -2.1521 -2.1521 6.8489 6.8489 17.6498 17.6498 19.6503 19.6503 24.3897 24.3897 25.6423 25.6423 34.8553 34.8559 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753 0.2299 ( 176 PWs) bands (ev): -1.5150 -1.5150 6.2466 6.2466 15.5036 15.5036 18.5243 18.5243 25.3794 25.3794 27.8638 27.8638 35.1376 35.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753 0.3292 ( 174 PWs) bands (ev): -0.5458 -0.5458 6.1247 6.1247 12.2847 12.2847 18.2505 18.2505 26.2571 26.2571 30.8691 30.8691 33.6391 33.6391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753 0.4286 ( 173 PWs) bands (ev): 0.6370 0.6370 6.4911 6.4911 9.3656 9.3656 18.3709 18.3709 27.1530 27.1530 30.2082 30.2082 31.5880 31.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753 0.5279 ( 177 PWs) bands (ev): 1.7031 1.7031 6.5660 6.5660 8.0629 8.0629 18.7781 18.7781 26.1382 26.1382 27.8255 27.8255 31.7653 31.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753 0.6273 ( 175 PWs) bands (ev): 1.7144 1.7144 6.1938 6.1938 9.4405 9.4405 19.3601 19.3601 22.8484 22.8484 27.2221 27.2221 32.1638 32.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753-0.3661 ( 174 PWs) bands (ev): 0.5406 0.5406 7.3912 7.3912 11.3268 11.3268 19.7076 19.7076 20.4109 20.4109 26.8144 26.8144 31.6366 31.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753-0.2668 ( 176 PWs) bands (ev): -0.7208 -0.7208 9.1733 9.1733 12.5499 12.5499 19.2650 19.2650 20.3012 20.3012 26.9389 26.9389 31.2855 31.2860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753-0.1675 ( 175 PWs) bands (ev): -1.6801 -1.6801 10.1879 10.1879 13.0763 13.0763 20.0647 20.0647 21.3386 21.3386 27.0673 27.0673 30.5466 30.5467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753-0.0681 ( 180 PWs) bands (ev): -2.2483 -2.2483 9.1816 9.1816 15.2261 15.2261 19.7107 19.7107 24.5056 24.5056 26.4248 26.4248 31.0488 31.0492 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6010 0.6010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3753 0.0312 ( 179 PWs) bands (ev): -2.4043 -2.4043 7.8729 7.8729 17.5011 17.5011 19.6050 19.6050 25.0255 25.0255 26.0936 26.0936 30.8971 30.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4691 0.1632 ( 174 PWs) bands (ev): -0.8162 -0.8162 4.6356 4.6356 17.5156 17.5156 19.6486 19.6486 23.7854 23.7854 24.9953 24.9953 37.5355 37.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4691 0.2625 ( 173 PWs) bands (ev): -0.4154 -0.4154 4.5212 4.5212 15.9262 15.9262 18.7617 18.7617 24.7102 24.7102 26.9291 26.9291 36.0429 36.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4691 0.3619 ( 172 PWs) bands (ev): 0.1581 0.1581 5.0298 5.0298 12.9695 12.9695 18.6482 18.6482 25.5912 25.5912 29.4835 29.4835 32.9020 32.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4691 0.4612 ( 175 PWs) bands (ev): 0.8794 0.8794 5.9811 5.9811 10.3275 10.3275 18.9073 18.9073 25.9957 25.9957 27.3905 27.3905 32.1587 32.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4691 0.5606 ( 175 PWs) bands (ev): 1.7144 1.7144 6.1938 6.1938 9.4405 9.4405 19.3601 19.3601 22.8484 22.8484 27.2221 27.2221 32.1638 32.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4691 0.6599 ( 176 PWs) bands (ev): 2.2599 2.2599 5.3467 5.3467 10.8442 10.8442 19.4153 19.4153 20.2648 20.2648 26.6823 26.6823 33.7799 34.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4691-0.3335 ( 174 PWs) bands (ev): 1.6154 1.6154 5.9519 5.9519 11.9359 11.9359 18.3525 18.3525 20.2658 20.2658 26.4489 26.4489 33.2544 33.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4691-0.2342 ( 174 PWs) bands (ev): 0.5406 0.5406 7.3912 7.3912 11.3268 11.3268 19.7076 19.7076 20.4109 20.4109 26.8144 26.8144 31.6366 31.6367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4691-0.1348 ( 173 PWs) bands (ev): -0.3125 -0.3125 7.6615 7.6615 11.6723 11.6723 19.5481 19.5481 23.3947 23.3947 26.7756 26.7756 31.3779 31.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4691-0.0355 ( 176 PWs) bands (ev): -0.8198 -0.8198 6.4685 6.4685 14.0092 14.0092 19.1891 19.1891 25.2920 25.2920 27.3694 27.3694 31.8124 31.8124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4691 0.0639 ( 177 PWs) bands (ev): -0.9745 -0.9745 5.3294 5.3294 16.6390 16.6390 19.1512 19.1512 24.5752 24.5752 26.3122 26.3122 33.4489 33.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0232 0.0326 ( 185 PWs) bands (ev): -5.2417 -5.2417 16.8075 16.8075 19.1489 19.1489 20.3719 20.3719 25.6965 25.6965 27.1076 27.1076 29.1058 29.1058 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0232 0.1320 ( 180 PWs) bands (ev): -4.8892 -4.8892 15.6164 15.6164 16.9950 16.9950 19.3103 19.3103 26.7814 26.7814 28.8575 28.8575 30.9968 30.9968 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0232 0.2313 ( 181 PWs) bands (ev): -4.1111 -4.1111 12.5598 12.5598 15.7780 15.7780 18.7794 18.7794 27.0356 27.0356 29.7448 29.7448 32.4930 32.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0232 0.3307 ( 182 PWs) bands (ev): -2.9437 -2.9437 9.1545 9.1545 15.4380 15.4380 18.5187 18.5187 26.3495 26.3495 28.9312 28.9312 33.7554 33.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0232 0.4300 ( 176 PWs) bands (ev): -1.5150 -1.5150 6.2466 6.2466 15.5036 15.5036 18.5243 18.5243 25.3794 25.3794 27.8638 27.8638 35.1376 35.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0232 0.5293 ( 173 PWs) bands (ev): -0.4154 -0.4154 4.5212 4.5212 15.9262 15.9262 18.7617 18.7617 24.7102 24.7102 26.9291 26.9291 36.0429 36.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0232-0.4641 ( 177 PWs) bands (ev): -0.9745 -0.9745 5.3294 5.3294 16.6390 16.6390 19.1512 19.1512 24.5752 24.5752 26.3122 26.3122 33.4489 33.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0232-0.3647 ( 179 PWs) bands (ev): -2.4043 -2.4043 7.8729 7.8729 17.5011 17.5011 19.6050 19.6050 25.0255 25.0255 26.0936 26.0936 30.8971 30.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0232-0.2654 ( 183 PWs) bands (ev): -3.7020 -3.7020 11.0992 11.0992 18.2556 18.2556 20.0205 20.0205 25.8138 25.8138 26.3121 26.3121 29.1602 29.1603 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0232-0.1660 ( 182 PWs) bands (ev): -4.6387 -4.6387 14.6120 14.6120 18.6209 18.6209 20.1900 20.1900 26.3403 26.3403 26.9079 26.9079 28.4489 28.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0232-0.0667 ( 185 PWs) bands (ev): -5.1576 -5.1576 17.1799 17.1799 19.0449 19.0449 20.1761 20.1761 26.2444 26.2444 27.3429 27.3429 27.8050 27.8051 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1170 0.0653 ( 180 PWs) bands (ev): -4.8892 -4.8892 15.6164 15.6164 16.9950 16.9950 19.3103 19.3103 26.7814 26.7814 28.8575 28.8575 30.9968 30.9968 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1170 0.1646 ( 180 PWs) bands (ev): -4.4064 -4.4064 14.4541 14.4541 16.0533 16.0533 16.3127 16.3127 29.3906 29.3906 29.6476 29.6476 34.0048 34.0049 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1170 0.2640 ( 179 PWs) bands (ev): -3.5077 -3.5077 11.7293 11.7293 14.6586 14.6586 15.6883 15.6883 29.7328 29.7328 31.0115 31.0115 36.2375 36.2375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1170 0.3633 ( 178 PWs) bands (ev): -2.2464 -2.2464 8.4855 8.4855 14.4022 14.4022 15.5474 15.5474 29.2658 29.2658 30.1639 30.1639 37.4488 37.4488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1170 0.4626 ( 174 PWs) bands (ev): -0.8227 -0.8227 5.8322 5.8322 14.6251 14.6251 15.7884 15.7884 28.4280 28.4280 28.8933 28.8933 37.6482 37.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1170 0.5620 ( 175 PWs) bands (ev): -0.1231 -0.1231 4.7538 4.7538 15.2530 15.2530 16.3884 16.3884 27.6153 27.6153 27.8036 27.8036 35.0007 35.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.1731 0.1731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1170-0.4314 ( 172 PWs) bands (ev): -1.1143 -1.1143 6.2293 6.2293 16.2215 16.2215 17.2799 17.2799 26.7951 26.7951 27.1702 27.1702 32.2789 32.2791 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1170-0.3321 ( 178 PWs) bands (ev): -2.5478 -2.5478 8.9855 8.9855 17.3611 17.3611 18.2790 18.2790 25.8864 25.8864 26.9982 26.9982 29.8621 29.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1170-0.2327 ( 184 PWs) bands (ev): -3.7432 -3.7432 12.2624 12.2624 18.2192 18.2192 18.9817 18.9817 25.2990 25.2990 27.3306 27.3306 28.2225 28.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1170-0.1334 ( 181 PWs) bands (ev): -4.5534 -4.5534 15.5878 15.5878 18.2837 18.2837 18.8717 18.8717 26.0432 26.0432 27.7827 27.7827 28.4584 28.4585 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1170-0.0341 ( 183 PWs) bands (ev): -4.9390 -4.9390 16.5642 16.5642 17.9778 17.9778 19.5850 19.5850 26.9745 26.9745 28.1228 28.1229 28.2445 28.2446 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2109 0.0979 ( 181 PWs) bands (ev): -4.1111 -4.1111 12.5598 12.5598 15.7780 15.7780 18.7794 18.7794 27.0356 27.0356 29.7448 29.7448 32.4930 32.4931 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2109 0.1973 ( 179 PWs) bands (ev): -3.5077 -3.5077 11.7293 11.7293 14.6586 14.6586 15.6883 15.6883 29.7328 29.7328 31.0115 31.0115 36.2375 36.2375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2109 0.2966 ( 178 PWs) bands (ev): -2.5053 -2.5053 10.9787 10.9787 11.8717 11.8717 14.8151 14.8151 30.7670 30.7670 33.2143 33.2143 36.4092 36.4092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2109 0.3959 ( 173 PWs) bands (ev): -1.1830 -1.1830 8.2562 8.2562 11.4647 11.4647 14.7630 14.7630 30.5080 30.5080 33.2504 33.2504 36.0881 36.0881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2109 0.4953 ( 174 PWs) bands (ev): 0.1471 0.1471 5.9353 5.9353 11.8819 11.8819 15.1294 15.1294 29.5575 29.5575 31.6860 31.6860 34.9803 34.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2109 0.5946 ( 175 PWs) bands (ev): 0.3423 0.3423 5.5707 5.5707 12.7315 12.7315 15.8685 15.8685 28.0798 28.0798 29.6040 29.6040 33.5500 33.5501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2109-0.3988 ( 177 PWs) bands (ev): -0.8937 -0.8937 7.4610 7.4610 13.9214 13.9214 16.8965 16.8965 25.6796 25.6796 28.2950 28.2950 31.3504 31.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2109-0.2994 ( 179 PWs) bands (ev): -2.2730 -2.2730 10.2685 10.2685 15.1793 15.1793 17.9864 17.9864 23.5626 23.5626 27.1415 27.1415 29.8823 29.8823 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2109-0.2001 ( 180 PWs) bands (ev): -3.3533 -3.3533 13.4242 13.4242 15.7450 15.7450 18.5540 18.5540 23.0418 23.0418 26.5461 26.5461 29.4729 29.4729 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2109-0.1008 ( 183 PWs) bands (ev): -4.0348 -4.0348 14.8947 14.8947 16.5951 16.5951 18.2981 18.2981 24.8156 24.8156 27.4142 27.4142 29.2476 29.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2109-0.0014 ( 183 PWs) bands (ev): -4.2892 -4.2892 13.6910 13.6910 16.7520 16.7520 19.7023 19.7023 26.8284 26.8284 27.8192 27.8192 29.3092 29.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3047 0.1306 ( 182 PWs) bands (ev): -2.9437 -2.9437 9.1545 9.1545 15.4380 15.4380 18.5187 18.5187 26.3495 26.3495 28.9312 28.9312 33.7555 33.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3047 0.2299 ( 178 PWs) bands (ev): -2.2464 -2.2464 8.4855 8.4855 14.4022 14.4022 15.5474 15.5474 29.2658 29.2658 30.1639 30.1639 37.4487 37.4488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3047 0.3292 ( 173 PWs) bands (ev): -1.1830 -1.1830 8.2562 8.2562 11.4647 11.4647 14.7630 14.7630 30.5080 30.5080 33.2504 33.2504 36.0881 36.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3047 0.4286 ( 173 PWs) bands (ev): 0.1294 0.1294 8.3991 8.3991 8.6123 8.6123 14.8410 14.8410 30.7376 30.7376 32.8637 32.8637 34.9493 34.9493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3047 0.5279 ( 172 PWs) bands (ev): 1.2509 1.2509 6.4934 6.4934 9.2211 9.2211 15.3439 15.3439 28.5307 28.5307 30.7703 30.7703 35.6202 35.6202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3047 0.6273 ( 172 PWs) bands (ev): 1.0145 1.0145 6.5826 6.5826 10.4049 10.4049 16.2122 16.2122 25.1288 25.1288 29.5324 29.5324 33.7487 33.7488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3047-0.3661 ( 175 PWs) bands (ev): -0.2943 -0.2943 8.4263 8.4263 11.9319 11.9319 17.3325 17.3325 22.2358 22.2358 28.0447 28.0447 31.5628 31.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3047-0.2668 ( 177 PWs) bands (ev): -1.5834 -1.5834 10.8279 10.8279 13.2391 13.2391 18.3695 18.3695 20.6561 20.6561 26.7040 26.7040 30.2764 30.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3047-0.1675 ( 177 PWs) bands (ev): -2.5434 -2.5434 12.5553 12.5553 14.0124 14.0124 18.5720 18.5720 21.6629 21.6629 26.5945 26.5945 29.5343 29.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3047-0.0681 ( 181 PWs) bands (ev): -3.1000 -3.1000 11.5343 11.5343 16.2717 16.2717 18.1798 18.1798 24.4622 24.4622 28.1106 28.1107 28.8670 28.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3047 0.0312 ( 184 PWs) bands (ev): -3.2333 -3.2333 10.2141 10.2141 16.3220 16.3220 19.4307 19.4307 26.0012 26.0012 27.6437 27.6437 30.5812 30.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3985 0.1632 ( 176 PWs) bands (ev): -1.5150 -1.5150 6.2466 6.2466 15.5036 15.5036 18.5243 18.5243 25.3794 25.3794 27.8638 27.8638 35.1376 35.1376 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3985 0.2625 ( 174 PWs) bands (ev): -0.8227 -0.8227 5.8322 5.8322 14.6251 14.6251 15.7884 15.7884 28.4280 28.4280 28.8933 28.8933 37.6481 37.6481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3985 0.3619 ( 174 PWs) bands (ev): 0.1471 0.1471 5.9353 5.9353 11.8819 11.8819 15.1294 15.1294 29.5575 29.5575 31.6860 31.6860 34.9803 34.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3985 0.4612 ( 172 PWs) bands (ev): 1.2509 1.2509 6.4934 6.4934 9.2211 9.2211 15.3439 15.3439 28.5307 28.5307 30.7703 30.7703 35.6201 35.6202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3985 0.5606 ( 174 PWs) bands (ev): 2.1246 2.1246 6.3734 6.3734 8.6466 8.6466 15.9738 15.9738 24.8887 24.8887 30.2584 30.2584 35.7212 35.7212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3985 0.6599 ( 171 PWs) bands (ev): 1.8626 1.8626 6.2959 6.2959 10.2526 10.2526 16.9444 16.9444 21.5708 21.5708 29.0686 29.0686 33.2057 33.2057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3985-0.3335 ( 174 PWs) bands (ev): 0.6590 0.6590 7.6011 7.6011 11.9822 11.9822 18.0981 18.0981 19.3418 19.3418 27.6636 27.6636 30.8597 30.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3985-0.2342 ( 175 PWs) bands (ev): -0.5108 -0.5108 9.2963 9.2963 12.4642 12.4642 18.7778 18.7778 19.8002 19.8002 26.8035 26.8035 29.2953 29.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3985-0.1348 ( 178 PWs) bands (ev): -1.3550 -1.3550 9.6257 9.6257 13.1925 13.1925 18.7124 18.7124 22.3868 22.3868 27.4207 27.4207 28.4367 28.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3985-0.0355 ( 174 PWs) bands (ev): -1.8068 -1.8068 8.3724 8.3724 15.4169 15.4169 18.0803 18.0803 25.3659 25.3659 27.7290 27.7290 29.8367 29.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3985 0.0639 ( 175 PWs) bands (ev): -1.8556 -1.8556 7.1275 7.1275 16.1771 16.1771 18.8638 18.8638 25.5251 25.5251 27.1352 27.1352 31.8263 31.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4923 0.1959 ( 173 PWs) bands (ev): -0.4154 -0.4154 4.5212 4.5212 15.9262 15.9262 18.7617 18.7617 24.7102 24.7102 26.9291 26.9291 36.0429 36.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4923 0.2952 ( 175 PWs) bands (ev): -0.1231 -0.1231 4.7538 4.7538 15.2530 15.2530 16.3884 16.3884 27.6153 27.6153 27.8036 27.8036 35.0007 35.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.1731 0.1731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4923 0.3945 ( 175 PWs) bands (ev): 0.3423 0.3423 5.5707 5.5707 12.7315 12.7315 15.8685 15.8685 28.0798 28.0798 29.6040 29.6040 33.5500 33.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4923 0.4939 ( 172 PWs) bands (ev): 1.0145 1.0145 6.5826 6.5826 10.4049 10.4049 16.2122 16.2122 25.1288 25.1288 29.5324 29.5324 33.7487 33.7488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4923 0.5932 ( 171 PWs) bands (ev): 1.8626 1.8626 6.2959 6.2959 10.2526 10.2526 16.9444 16.9444 21.5708 21.5708 29.0686 29.0686 33.2057 33.2057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4923 0.6926 ( 172 PWs) bands (ev): 2.4308 2.4308 5.4205 5.4205 11.6086 11.6086 17.9702 17.9702 18.9322 18.9322 28.1761 28.1761 32.2149 32.2149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4923-0.3008 ( 174 PWs) bands (ev): 1.8124 1.8124 6.1466 6.1466 11.7822 11.7822 18.5340 18.5340 19.2262 19.2262 27.3862 27.3862 29.9590 29.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4923-0.2015 ( 176 PWs) bands (ev): 0.8217 0.8217 7.4484 7.4484 10.8508 10.8508 19.2404 19.2404 21.3914 21.3914 27.3943 27.3943 28.2335 28.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4923-0.1022 ( 176 PWs) bands (ev): 0.0561 0.0561 7.1050 7.1050 11.8853 11.8853 18.9560 18.9560 24.3484 24.3484 27.3614 27.3614 28.8511 28.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4923-0.0028 ( 172 PWs) bands (ev): -0.3872 -0.3872 5.8739 5.8739 14.4025 14.4025 18.2102 18.2102 25.9832 25.9832 27.6964 27.6964 31.3330 31.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4923 0.0965 ( 175 PWs) bands (ev): -0.5243 -0.5243 4.9246 4.9246 16.1966 16.1966 18.3951 18.3951 25.5528 25.5528 26.4246 26.4246 33.4554 33.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4459-0.1306 ( 177 PWs) bands (ev): -0.9745 -0.9745 5.3294 5.3294 16.6390 16.6390 19.1512 19.1512 24.5752 24.5752 26.3122 26.3122 33.4489 33.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4459-0.0312 ( 172 PWs) bands (ev): -1.1143 -1.1143 6.2293 6.2293 16.2215 16.2215 17.2799 17.2799 26.7951 26.7951 27.1702 27.1702 32.2789 32.2789 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4459 0.0681 ( 177 PWs) bands (ev): -0.8937 -0.8937 7.4610 7.4610 13.9214 13.9214 16.8965 16.8965 25.6796 25.6796 28.2950 28.2950 31.3504 31.3505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4459 0.1675 ( 175 PWs) bands (ev): -0.2943 -0.2943 8.4263 8.4263 11.9319 11.9319 17.3325 17.3325 22.2358 22.2358 28.0447 28.0447 31.5628 31.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4459 0.2668 ( 174 PWs) bands (ev): 0.6590 0.6590 7.6011 7.6011 11.9822 11.9822 18.0981 18.0981 19.3418 19.3418 27.6636 27.6636 30.8597 30.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4459 0.3661 ( 174 PWs) bands (ev): 1.8124 1.8124 6.1466 6.1466 11.7822 11.7822 18.5340 18.5340 19.2262 19.2262 27.3862 27.3862 29.9590 29.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4459-0.6273 ( 177 PWs) bands (ev): 2.4439 2.4439 5.6873 5.6873 10.1730 10.1730 19.3553 19.3553 21.1595 21.1595 27.2859 27.2859 29.2713 29.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4459-0.5279 ( 180 PWs) bands (ev): 1.8712 1.8712 6.3929 6.3929 9.1278 9.1278 19.6360 19.6360 24.0463 24.0463 27.2941 27.2941 28.2979 28.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4459-0.4286 ( 178 PWs) bands (ev): 0.9846 0.9846 5.8194 5.8194 10.7456 10.7456 19.2466 19.2466 25.8297 25.8297 27.7882 27.7882 29.2990 29.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4459-0.3292 ( 172 PWs) bands (ev): 0.1572 0.1572 5.0982 5.0982 13.5629 13.5629 18.5835 18.5835 25.6067 25.6067 28.7624 28.7624 31.6699 31.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4459-0.2299 ( 175 PWs) bands (ev): -0.5243 -0.5243 4.9246 4.9246 16.1966 16.1966 18.3951 18.3951 25.5528 25.5528 26.4246 26.4246 33.4554 33.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3521-0.0979 ( 179 PWs) bands (ev): -2.4043 -2.4043 7.8729 7.8729 17.5011 17.5011 19.6050 19.6050 25.0255 25.0255 26.0936 26.0936 30.8971 30.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3521 0.0014 ( 178 PWs) bands (ev): -2.5478 -2.5478 8.9855 8.9855 17.3611 17.3611 18.2790 18.2790 25.8864 25.8864 26.9982 26.9982 29.8621 29.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3521 0.1008 ( 179 PWs) bands (ev): -2.2730 -2.2730 10.2685 10.2685 15.1793 15.1793 17.9864 17.9864 23.5626 23.5626 27.1415 27.1415 29.8823 29.8823 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3521 0.2001 ( 177 PWs) bands (ev): -1.5834 -1.5834 10.8279 10.8279 13.2391 13.2391 18.3695 18.3695 20.6561 20.6561 26.7040 26.7040 30.2764 30.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3521 0.2994 ( 175 PWs) bands (ev): -0.5108 -0.5108 9.2963 9.2963 12.4642 12.4642 18.7778 18.7778 19.8002 19.8002 26.8035 26.8035 29.2953 29.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3521 0.3988 ( 176 PWs) bands (ev): 0.8217 0.8217 7.4484 7.4484 10.8508 10.8508 19.2404 19.2404 21.3914 21.3914 27.3943 27.3943 28.2335 28.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3521-0.5946 ( 180 PWs) bands (ev): 1.8712 1.8712 6.3929 6.3929 9.1278 9.1278 19.6360 19.6360 24.0463 24.0463 27.2941 27.2941 28.2979 28.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3521-0.4953 ( 177 PWs) bands (ev): 1.4915 1.4915 7.1580 7.1580 8.0608 8.0608 19.7235 19.7235 26.6397 26.6397 27.5075 27.5075 27.6520 27.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3521-0.3959 ( 172 PWs) bands (ev): 0.2641 0.2641 6.9868 6.9868 9.9834 9.9834 19.4843 19.4843 26.0924 26.0924 27.9482 27.9482 30.4503 30.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3521-0.2966 ( 174 PWs) bands (ev): -0.9374 -0.9374 6.8219 6.8219 13.0523 13.0523 19.0715 19.0715 25.5585 25.5585 28.6922 28.6922 32.1754 32.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3521-0.1973 ( 175 PWs) bands (ev): -1.8556 -1.8556 7.1275 7.1275 16.1771 16.1771 18.8638 18.8638 25.5251 25.5251 27.1352 27.1352 31.8263 31.8265 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2583-0.0653 ( 183 PWs) bands (ev): -3.7020 -3.7020 11.0992 11.0992 18.2556 18.2556 20.0205 20.0205 25.8138 25.8138 26.3121 26.3121 29.1602 29.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2583 0.0341 ( 184 PWs) bands (ev): -3.7432 -3.7432 12.2624 12.2624 18.2192 18.2192 18.9817 18.9817 25.2990 25.2990 27.3306 27.3306 28.2225 28.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2583 0.1334 ( 180 PWs) bands (ev): -3.3533 -3.3533 13.4242 13.4242 15.7450 15.7450 18.5540 18.5540 23.0418 23.0418 26.5461 26.5461 29.4729 29.4729 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2583 0.2327 ( 177 PWs) bands (ev): -2.5434 -2.5434 12.5553 12.5553 14.0124 14.0124 18.5720 18.5720 21.6629 21.6629 26.5945 26.5945 29.5343 29.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2583 0.3321 ( 178 PWs) bands (ev): -1.3550 -1.3550 9.6257 9.6257 13.1925 13.1925 18.7124 18.7124 22.3868 22.3868 27.4207 27.4207 28.4367 28.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2583 0.4314 ( 176 PWs) bands (ev): 0.0561 0.0561 7.1050 7.1050 11.8853 11.8853 18.9560 18.9560 24.3484 24.3484 27.3614 27.3614 28.8511 28.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2583-0.5620 ( 178 PWs) bands (ev): 0.9846 0.9846 5.8194 5.8194 10.7456 10.7456 19.2466 19.2466 25.8297 25.8297 27.7882 27.7882 29.2990 29.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2583-0.4626 ( 172 PWs) bands (ev): 0.2641 0.2641 6.9868 6.9868 9.9834 9.9834 19.4843 19.4843 26.0924 26.0924 27.9482 27.9482 30.4503 30.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2583-0.3633 ( 174 PWs) bands (ev): -1.1253 -1.1253 9.4383 9.4383 9.8480 9.8480 19.5649 19.5649 26.5731 26.5731 27.0060 27.0060 32.9300 32.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2583-0.2640 ( 179 PWs) bands (ev): -2.3560 -2.3560 9.7018 9.7018 12.9359 12.9359 19.4864 19.4864 26.1098 26.1098 27.8713 27.8713 32.5395 32.5397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2583-0.1646 ( 184 PWs) bands (ev): -3.2333 -3.2333 10.2141 10.2141 16.3220 16.3220 19.4307 19.4307 26.0012 26.0012 27.6437 27.6437 30.5812 30.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1644-0.0326 ( 182 PWs) bands (ev): -4.6387 -4.6387 14.6120 14.6120 18.6209 18.6209 20.1900 20.1900 26.3403 26.3403 26.9079 26.9079 28.4489 28.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1644 0.0667 ( 181 PWs) bands (ev): -4.5534 -4.5534 15.5878 15.5878 18.2837 18.2837 18.8717 18.8717 26.0432 26.0432 27.7827 27.7827 28.4584 28.4584 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1644 0.1660 ( 183 PWs) bands (ev): -4.0348 -4.0348 14.8947 14.8947 16.5951 16.5951 18.2981 18.2981 24.8156 24.8156 27.4142 27.4142 29.2476 29.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1644 0.2654 ( 181 PWs) bands (ev): -3.1000 -3.1000 11.5343 11.5343 16.2717 16.2717 18.1798 18.1798 24.4622 24.4622 28.1106 28.1107 28.8670 28.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1644 0.3647 ( 174 PWs) bands (ev): -1.8068 -1.8068 8.3724 8.3724 15.4169 15.4169 18.0803 18.0803 25.3659 25.3659 27.7290 27.7290 29.8367 29.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1644 0.4641 ( 172 PWs) bands (ev): -0.3872 -0.3872 5.8739 5.8739 14.4025 14.4025 18.2102 18.2102 25.9832 25.9832 27.6964 27.6964 31.3330 31.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1644-0.5293 ( 172 PWs) bands (ev): 0.1572 0.1572 5.0982 5.0982 13.5629 13.5629 18.5835 18.5835 25.6067 25.6067 28.7624 28.7624 31.6699 31.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1644-0.4300 ( 174 PWs) bands (ev): -0.9374 -0.9374 6.8219 6.8219 13.0523 13.0523 19.0715 19.0715 25.5585 25.5585 28.6922 28.6922 32.1754 32.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1644-0.3307 ( 179 PWs) bands (ev): -2.3560 -2.3560 9.7018 9.7018 12.9359 12.9359 19.4864 19.4864 26.1098 26.1098 27.8713 27.8713 32.5395 32.5395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1644-0.2313 ( 180 PWs) bands (ev): -3.5160 -3.5160 12.7577 12.7577 13.5499 13.5499 19.6840 19.6840 26.8191 26.8191 27.7349 27.7349 30.4052 30.4053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1644-0.1320 ( 183 PWs) bands (ev): -4.2892 -4.2892 13.6910 13.6910 16.7520 16.7520 19.7023 19.7023 26.8284 26.8284 27.8192 27.8192 29.3092 29.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0706-0.0000 ( 185 PWs) bands (ev): -5.1576 -5.1576 17.1799 17.1799 19.0449 19.0449 20.1761 20.1761 26.2444 26.2444 27.3429 27.3429 27.8050 27.8051 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0706 0.0993 ( 183 PWs) bands (ev): -4.9390 -4.9390 16.5642 16.5642 17.9778 17.9778 19.5850 19.5850 26.9745 26.9745 28.1228 28.1229 28.2445 28.2445 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0706 0.1987 ( 183 PWs) bands (ev): -4.2892 -4.2892 13.6910 13.6910 16.7520 16.7520 19.7023 19.7023 26.8284 26.8284 27.8192 27.8192 29.3092 29.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0706 0.2980 ( 184 PWs) bands (ev): -3.2333 -3.2333 10.2141 10.2141 16.3220 16.3220 19.4307 19.4307 26.0012 26.0012 27.6437 27.6437 30.5812 30.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0706 0.3974 ( 175 PWs) bands (ev): -1.8556 -1.8556 7.1275 7.1275 16.1771 16.1771 18.8638 18.8638 25.5251 25.5251 27.1352 27.1352 31.8263 31.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0706 0.4967 ( 175 PWs) bands (ev): -0.5243 -0.5243 4.9246 4.9246 16.1966 16.1966 18.3951 18.3951 25.5528 25.5528 26.4246 26.4246 33.4554 33.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0706-0.4967 ( 175 PWs) bands (ev): -0.5243 -0.5243 4.9246 4.9246 16.1966 16.1966 18.3951 18.3951 25.5528 25.5528 26.4246 26.4246 33.4554 33.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0706-0.3974 ( 175 PWs) bands (ev): -1.8556 -1.8556 7.1275 7.1275 16.1771 16.1771 18.8638 18.8638 25.5251 25.5251 27.1352 27.1352 31.8263 31.8265 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0706-0.2980 ( 184 PWs) bands (ev): -3.2333 -3.2333 10.2141 10.2141 16.3220 16.3220 19.4307 19.4307 26.0012 26.0012 27.6437 27.6437 30.5812 30.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0706-0.1987 ( 183 PWs) bands (ev): -4.2892 -4.2892 13.6910 13.6910 16.7520 16.7520 19.7023 19.7023 26.8284 26.8284 27.8192 27.8192 29.3092 29.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0706-0.0993 ( 183 PWs) bands (ev): -4.9390 -4.9390 16.5642 16.5642 17.9778 17.9778 19.5850 19.5850 26.9745 26.9746 28.1228 28.1229 28.2445 28.2445 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0464 0.0653 ( 180 PWs) bands (ev): -4.5908 -4.5908 13.4747 13.4747 18.3820 18.3820 20.0266 20.0266 25.8466 25.8466 28.0290 28.0290 30.0577 30.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0464 0.1646 ( 181 PWs) bands (ev): -4.1111 -4.1111 12.5598 12.5598 15.7780 15.7780 18.7794 18.7794 27.0356 27.0356 29.7448 29.7448 32.4930 32.4931 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0464 0.2640 ( 179 PWs) bands (ev): -3.2169 -3.2169 11.6821 11.6821 12.5548 12.5548 18.2669 18.2669 27.5073 27.5073 30.8096 30.8096 34.2998 34.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0464 0.3633 ( 176 PWs) bands (ev): -1.9622 -1.9622 8.7677 8.7677 12.0238 12.0238 18.1064 18.1064 27.1161 27.1161 30.9022 30.9022 34.3133 34.3134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0464 0.4626 ( 174 PWs) bands (ev): -0.5458 -0.5458 6.1247 6.1247 12.2847 12.2847 18.2505 18.2505 26.2571 26.2571 30.8691 30.8691 33.6391 33.6392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0464 0.5620 ( 172 PWs) bands (ev): 0.1581 0.1581 5.0298 5.0298 12.9695 12.9695 18.6482 18.6482 25.5912 25.5912 29.4835 29.4835 32.9020 32.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0464-0.4314 ( 176 PWs) bands (ev): -0.8198 -0.8198 6.4685 6.4685 14.0092 14.0092 19.1891 19.1891 25.2920 25.2920 27.3694 27.3694 31.8124 31.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0464-0.3321 ( 180 PWs) bands (ev): -2.2483 -2.2483 9.1816 9.1816 15.2261 15.2261 19.7107 19.7107 24.5056 24.5056 26.4248 26.4248 31.0487 31.0488 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6010 0.6010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0464-0.2327 ( 181 PWs) bands (ev): -3.4421 -3.4421 12.3997 12.3997 16.0884 16.0884 20.0538 20.0538 23.5440 23.5440 27.1313 27.1313 30.3698 30.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0464-0.1334 ( 182 PWs) bands (ev): -4.2522 -4.2522 15.3783 15.3783 16.2351 16.2351 20.1217 20.1217 24.4146 24.4146 27.3141 27.3141 30.3122 30.3122 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0464-0.0341 ( 182 PWs) bands (ev): -4.6387 -4.6387 14.6120 14.6120 18.6209 18.6209 20.1900 20.1900 26.3403 26.3403 26.9079 26.9079 28.4489 28.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1402 0.0979 ( 181 PWs) bands (ev): -4.1111 -4.1111 12.5598 12.5598 15.7780 15.7780 18.7794 18.7794 27.0356 27.0356 29.7448 29.7448 32.4930 32.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1402 0.1973 ( 179 PWs) bands (ev): -3.5077 -3.5077 11.7293 11.7293 14.6586 14.6586 15.6883 15.6883 29.7328 29.7328 31.0115 31.0115 36.2375 36.2375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1402 0.2966 ( 178 PWs) bands (ev): -2.5053 -2.5053 10.9787 10.9787 11.8717 11.8717 14.8151 14.8151 30.7670 30.7670 33.2143 33.2143 36.4092 36.4092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1402 0.3959 ( 173 PWs) bands (ev): -1.1830 -1.1830 8.2562 8.2562 11.4647 11.4647 14.7630 14.7630 30.5080 30.5080 33.2504 33.2504 36.0881 36.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1402 0.4953 ( 174 PWs) bands (ev): 0.1471 0.1471 5.9353 5.9353 11.8819 11.8819 15.1294 15.1294 29.5575 29.5575 31.6860 31.6860 34.9803 34.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1402 0.5946 ( 175 PWs) bands (ev): 0.3423 0.3423 5.5707 5.5707 12.7315 12.7315 15.8685 15.8685 28.0798 28.0798 29.6040 29.6040 33.5500 33.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1402-0.3988 ( 177 PWs) bands (ev): -0.8937 -0.8937 7.4610 7.4610 13.9214 13.9214 16.8965 16.8965 25.6796 25.6796 28.2950 28.2950 31.3504 31.3505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1402-0.2994 ( 179 PWs) bands (ev): -2.2730 -2.2730 10.2685 10.2685 15.1793 15.1793 17.9864 17.9864 23.5626 23.5626 27.1415 27.1415 29.8823 29.8823 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1402-0.2001 ( 180 PWs) bands (ev): -3.3533 -3.3533 13.4242 13.4242 15.7450 15.7450 18.5540 18.5540 23.0418 23.0418 26.5461 26.5461 29.4729 29.4729 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1402-0.1008 ( 183 PWs) bands (ev): -4.0348 -4.0348 14.8947 14.8947 16.5951 16.5951 18.2981 18.2981 24.8156 24.8156 27.4142 27.4142 29.2476 29.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1402-0.0014 ( 183 PWs) bands (ev): -4.2892 -4.2892 13.6910 13.6910 16.7520 16.7520 19.7023 19.7023 26.8284 26.8284 27.8192 27.8192 29.3092 29.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2341 0.1306 ( 179 PWs) bands (ev): -3.2169 -3.2169 11.6821 11.6821 12.5548 12.5548 18.2669 18.2669 27.5073 27.5073 30.8096 30.8096 34.2996 34.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2341 0.2299 ( 178 PWs) bands (ev): -2.5053 -2.5053 10.9787 10.9787 11.8717 11.8717 14.8151 14.8151 30.7670 30.7670 33.2143 33.2143 36.4092 36.4092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2341 0.3292 ( 177 PWs) bands (ev): -1.4200 -1.4200 10.5035 10.5035 11.4682 11.4682 11.6806 11.6806 34.0032 34.0032 34.3616 34.3616 36.1654 36.1654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2341 0.4286 ( 171 PWs) bands (ev): -0.0780 -0.0780 8.2059 8.2059 11.0897 11.0897 11.6891 11.6891 33.2820 33.2820 34.1633 34.1633 36.5685 36.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2341 0.5279 ( 174 PWs) bands (ev): 1.0532 1.0532 6.2802 6.2802 11.7246 11.7246 12.1930 12.1930 30.2054 30.2054 32.5407 32.5407 34.9474 34.9475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2341 0.6273 ( 175 PWs) bands (ev): 0.7579 0.7579 6.5594 6.5594 12.8071 12.8071 13.0822 13.0822 27.0005 27.0005 29.3523 29.3523 33.8285 33.8287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2341-0.3661 ( 178 PWs) bands (ev): -0.5796 -0.5796 8.6427 8.6427 14.0465 14.0465 14.3995 14.3995 24.1813 24.1813 26.3549 26.3549 33.2281 33.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2341-0.2668 ( 178 PWs) bands (ev): -1.8750 -1.8750 11.3752 11.3752 15.0742 15.0742 15.6804 15.6804 22.4831 22.4831 24.2612 24.2612 32.8917 32.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2341-0.1675 ( 184 PWs) bands (ev): -2.8350 -2.8350 14.2688 14.2688 15.3392 15.3392 15.6699 15.6699 23.2605 23.2605 23.7640 23.7640 32.7888 32.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2341-0.0681 ( 180 PWs) bands (ev): -3.3885 -3.3885 14.0837 14.0837 14.6758 14.6758 17.5296 17.5296 25.1520 25.1520 26.2669 26.2669 30.2107 30.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2341 0.0312 ( 180 PWs) bands (ev): -3.5160 -3.5160 12.7577 12.7577 13.5499 13.5499 19.6840 19.6840 26.8191 26.8191 27.7349 27.7349 30.4053 30.4053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3279 0.1632 ( 176 PWs) bands (ev): -1.9622 -1.9622 8.7677 8.7677 12.0238 12.0238 18.1064 18.1064 27.1161 27.1161 30.9022 30.9022 34.3133 34.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3279 0.2625 ( 173 PWs) bands (ev): -1.1830 -1.1830 8.2562 8.2562 11.4647 11.4647 14.7630 14.7630 30.5080 30.5080 33.2504 33.2504 36.0880 36.0881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3279 0.3619 ( 171 PWs) bands (ev): -0.0780 -0.0780 8.2059 8.2059 11.0897 11.0897 11.6891 11.6891 33.2820 33.2820 34.1633 34.1633 36.5685 36.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3279 0.4612 ( 172 PWs) bands (ev): 1.1891 1.1891 8.4563 8.4563 8.7835 8.7835 11.6909 11.6909 30.8387 30.8387 33.9455 33.9455 36.3532 36.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3279 0.5606 ( 173 PWs) bands (ev): 2.0384 2.0384 6.9332 6.9332 9.5886 9.5886 12.4207 12.4207 27.2869 27.2869 30.9889 30.9889 34.6128 34.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3279 0.6599 ( 174 PWs) bands (ev): 1.4460 1.4460 7.4107 7.4107 10.9275 10.9275 13.5807 13.5807 23.9490 23.9490 27.6926 27.6926 33.8145 33.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3279-0.3335 ( 177 PWs) bands (ev): 0.1251 0.1251 9.2488 9.2488 12.4085 12.4085 14.9890 14.9890 21.4226 21.4226 24.9375 24.9375 33.4059 33.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3279-0.2342 ( 175 PWs) bands (ev): -1.0650 -1.0650 11.4921 11.4921 13.3302 13.3302 15.7827 15.7827 20.8528 20.8528 23.4380 23.4380 33.1499 33.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3279-0.1348 ( 179 PWs) bands (ev): -1.9048 -1.9048 12.2346 12.2346 14.3641 14.3641 15.5407 15.5407 22.2559 22.2559 24.5892 24.5892 32.8201 32.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3279-0.0355 ( 182 PWs) bands (ev): -2.3391 -2.3391 10.9666 10.9666 14.0630 14.0630 17.4403 17.4403 24.4493 24.4493 28.0281 28.0281 29.9907 29.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3279 0.0639 ( 179 PWs) bands (ev): -2.3560 -2.3560 9.7018 9.7018 12.9359 12.9359 19.4864 19.4864 26.1098 26.1098 27.8713 27.8713 32.5395 32.5395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4217 0.1959 ( 174 PWs) bands (ev): -0.5458 -0.5458 6.1247 6.1247 12.2847 12.2847 18.2505 18.2505 26.2571 26.2571 30.8691 30.8691 33.6391 33.6391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4217 0.2952 ( 174 PWs) bands (ev): 0.1471 0.1471 5.9353 5.9353 11.8819 11.8819 15.1294 15.1294 29.5575 29.5575 31.6860 31.6860 34.9803 34.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4217 0.3945 ( 174 PWs) bands (ev): 1.0532 1.0532 6.2802 6.2802 11.7246 11.7246 12.1930 12.1930 30.2054 30.2054 32.5407 32.5407 34.9474 34.9475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4217 0.4939 ( 173 PWs) bands (ev): 2.0384 2.0384 6.9332 6.9332 9.5886 9.5886 12.4207 12.4207 27.2869 27.2869 30.9889 30.9889 34.6128 34.6129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4217 0.5932 ( 174 PWs) bands (ev): 2.7574 2.7574 6.5932 6.5932 9.5865 9.5865 13.3403 13.3403 23.7214 23.7214 29.5133 29.5133 31.6014 31.6014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4217 0.6926 ( 175 PWs) bands (ev): 2.3502 2.3502 6.7291 6.7291 11.1070 11.1070 14.6529 14.6529 20.7216 20.7216 27.0077 27.0077 30.4681 30.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4217-0.3008 ( 175 PWs) bands (ev): 1.1804 1.1804 8.1184 8.1184 12.3094 12.3094 15.7949 15.7949 19.4344 19.4344 24.7162 24.7162 30.3688 30.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4217-0.2015 ( 175 PWs) bands (ev): 0.1117 0.1117 9.6270 9.6270 12.3539 12.3539 16.1023 16.1023 20.6497 20.6497 24.1772 24.1772 30.6917 30.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4217-0.1022 ( 176 PWs) bands (ev): -0.6225 -0.6225 9.2618 9.2618 13.5409 13.5409 15.7599 15.7599 22.5181 22.5181 26.4865 26.4865 31.1660 31.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4217-0.0028 ( 177 PWs) bands (ev): -0.9721 -0.9721 7.9429 7.9429 13.9985 13.9985 16.8219 16.8219 24.9119 24.9119 29.5101 29.5101 30.3894 30.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4217 0.0965 ( 174 PWs) bands (ev): -0.9374 -0.9374 6.8219 6.8219 13.0523 13.0523 19.0715 19.0715 25.5585 25.5585 28.6922 28.6922 32.1754 32.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5155 0.2285 ( 172 PWs) bands (ev): 0.1581 0.1581 5.0298 5.0298 12.9695 12.9695 18.6482 18.6482 25.5912 25.5912 29.4835 29.4835 32.9020 32.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5155 0.3278 ( 175 PWs) bands (ev): 0.3423 0.3423 5.5707 5.5707 12.7315 12.7315 15.8685 15.8685 28.0798 28.0798 29.6040 29.6040 33.5500 33.5501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5155 0.4272 ( 175 PWs) bands (ev): 0.7579 0.7579 6.5594 6.5594 12.8071 12.8071 13.0822 13.0822 27.0005 27.0005 29.3523 29.3523 33.8285 33.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5155 0.5265 ( 174 PWs) bands (ev): 1.4460 1.4460 7.4107 7.4107 10.9275 10.9275 13.5807 13.5807 23.9490 23.9490 27.6926 27.6926 33.8145 33.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5155 0.6259 ( 175 PWs) bands (ev): 2.3502 2.3502 6.7291 6.7291 11.1070 11.1070 14.6529 14.6529 20.7216 20.7216 27.0077 27.0077 30.4681 30.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5155 0.7252 ( 171 PWs) bands (ev): 2.9674 2.9674 5.9035 5.9035 11.9817 11.9817 15.7540 15.7540 18.9953 18.9953 26.6067 26.6067 27.7840 27.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5155-0.2682 ( 175 PWs) bands (ev): 2.3953 2.3953 6.7153 6.7153 11.4872 11.4872 16.3598 16.3598 20.0938 20.0938 25.2473 25.2473 27.6315 27.6315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5155-0.1689 ( 173 PWs) bands (ev): 1.4803 1.4803 7.6963 7.6963 10.8351 10.8351 16.7085 16.7085 21.8949 21.8949 25.5158 25.5158 28.6905 28.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5155-0.0695 ( 176 PWs) bands (ev): 0.7734 0.7734 6.8940 6.8940 12.4688 12.4688 16.1418 16.1418 23.7640 23.7640 27.5624 27.5624 30.4624 30.4624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5155 0.0298 ( 177 PWs) bands (ev): 0.3446 0.3446 5.7755 5.7755 14.1120 14.1120 16.2192 16.2192 25.8975 25.8975 29.2511 29.2511 30.1860 30.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5155 0.1292 ( 172 PWs) bands (ev): 0.1572 0.1572 5.0982 5.0982 13.5629 13.5629 18.5835 18.5835 25.6067 25.6067 28.7624 28.7624 31.6699 31.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4227-0.0979 ( 176 PWs) bands (ev): -0.8198 -0.8198 6.4685 6.4685 14.0092 14.0092 19.1891 19.1891 25.2920 25.2920 27.3694 27.3694 31.8124 31.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4227 0.0014 ( 177 PWs) bands (ev): -0.8937 -0.8937 7.4610 7.4610 13.9214 13.9214 16.8965 16.8965 25.6796 25.6796 28.2950 28.2950 31.3504 31.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4227 0.1008 ( 178 PWs) bands (ev): -0.5796 -0.5796 8.6427 8.6427 14.0465 14.0465 14.3995 14.3995 24.1813 24.1813 26.3549 26.3549 33.2281 33.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4227 0.2001 ( 177 PWs) bands (ev): 0.1251 0.1251 9.2488 9.2488 12.4085 12.4085 14.9890 14.9890 21.4226 21.4226 24.9375 24.9375 33.4059 33.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4227 0.2994 ( 175 PWs) bands (ev): 1.1804 1.1804 8.1184 8.1184 12.3094 12.3094 15.7949 15.7949 19.4344 19.4344 24.7162 24.7162 30.3688 30.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4227 0.3988 ( 175 PWs) bands (ev): 2.3953 2.3953 6.7153 6.7153 11.4872 11.4872 16.3598 16.3598 20.0938 20.0938 25.2473 25.2473 27.6315 27.6315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4227-0.5946 ( 175 PWs) bands (ev): 2.9519 2.9519 6.4185 6.4185 9.8422 9.8422 17.1199 17.1199 22.0225 22.0225 25.1545 25.1545 27.3930 27.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4227-0.4953 ( 178 PWs) bands (ev): 2.2778 2.2778 6.8787 6.8787 9.4374 9.4374 17.3317 17.3317 23.6838 23.6838 25.1083 25.1083 29.7756 29.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4227-0.3959 ( 178 PWs) bands (ev): 1.2804 1.2804 6.2113 6.2113 11.5586 11.5586 16.7183 16.7183 24.6498 24.6498 27.2537 27.2537 30.3375 30.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4227-0.2966 ( 177 PWs) bands (ev): 0.3446 0.3446 5.7755 5.7755 14.1120 14.1120 16.2192 16.2192 25.8975 25.8975 29.2511 29.2511 30.1860 30.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4227-0.1973 ( 172 PWs) bands (ev): -0.3872 -0.3872 5.8739 5.8739 14.4025 14.4025 18.2102 18.2102 25.9832 25.9832 27.6964 27.6964 31.3330 31.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3289-0.0653 ( 180 PWs) bands (ev): -2.2483 -2.2483 9.1816 9.1816 15.2261 15.2261 19.7107 19.7107 24.5056 24.5056 26.4248 26.4248 31.0489 31.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6010 0.6010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3289 0.0341 ( 179 PWs) bands (ev): -2.2730 -2.2730 10.2685 10.2685 15.1793 15.1793 17.9864 17.9864 23.5626 23.5626 27.1415 27.1415 29.8823 29.8823 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3289 0.1334 ( 178 PWs) bands (ev): -1.8750 -1.8750 11.3752 11.3752 15.0742 15.0742 15.6804 15.6804 22.4831 22.4831 24.2612 24.2612 32.8917 32.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3289 0.2327 ( 175 PWs) bands (ev): -1.0650 -1.0650 11.4921 11.4921 13.3302 13.3302 15.7827 15.7827 20.8528 20.8528 23.4380 23.4380 33.1499 33.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3289 0.3321 ( 175 PWs) bands (ev): 0.1117 0.1117 9.6270 9.6270 12.3539 12.3539 16.1023 16.1023 20.6497 20.6497 24.1772 24.1772 30.6917 30.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3289 0.4314 ( 173 PWs) bands (ev): 1.4803 1.4803 7.6963 7.6963 10.8351 10.8351 16.7085 16.7085 21.8949 21.8949 25.5158 25.5158 28.6905 28.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3289-0.5620 ( 178 PWs) bands (ev): 2.2778 2.2778 6.8787 6.8787 9.4374 9.4374 17.3317 17.3317 23.6838 23.6838 25.1083 25.1083 29.7756 29.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3289-0.4626 ( 174 PWs) bands (ev): 1.5142 1.5142 8.0971 8.0971 8.6571 8.6571 17.6276 17.6276 23.7909 23.7909 26.4301 26.4301 30.0889 30.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3289-0.3633 ( 173 PWs) bands (ev): 0.1958 0.1958 7.9402 7.9402 10.9831 10.9831 17.3284 17.3284 23.9648 23.9648 28.9661 28.9661 29.8255 29.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3289-0.2640 ( 177 PWs) bands (ev): -0.9721 -0.9721 7.9429 7.9429 13.9985 13.9985 16.8219 16.8219 24.9119 24.9119 29.5101 29.5101 30.3894 30.3895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3289-0.1646 ( 174 PWs) bands (ev): -1.8068 -1.8068 8.3724 8.3724 15.4169 15.4169 18.0803 18.0803 25.3659 25.3659 27.7290 27.7290 29.8367 29.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2351-0.0326 ( 181 PWs) bands (ev): -3.4421 -3.4421 12.3997 12.3997 16.0884 16.0884 20.0538 20.0538 23.5440 23.5440 27.1313 27.1313 30.3698 30.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2351 0.0667 ( 180 PWs) bands (ev): -3.3533 -3.3533 13.4242 13.4242 15.7450 15.7450 18.5540 18.5540 23.0418 23.0418 26.5461 26.5461 29.4729 29.4729 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2351 0.1660 ( 184 PWs) bands (ev): -2.8350 -2.8350 14.2688 14.2688 15.3392 15.3392 15.6699 15.6699 23.2605 23.2605 23.7640 23.7640 32.7888 32.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2351 0.2654 ( 179 PWs) bands (ev): -1.9048 -1.9048 12.2346 12.2346 14.3641 14.3641 15.5407 15.5407 22.2559 22.2559 24.5892 24.5892 32.8200 32.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2351 0.3647 ( 176 PWs) bands (ev): -0.6225 -0.6225 9.2618 9.2618 13.5409 13.5409 15.7599 15.7599 22.5181 22.5181 26.4865 26.4865 31.1660 31.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2351 0.4641 ( 176 PWs) bands (ev): 0.7734 0.7734 6.8940 6.8940 12.4688 12.4688 16.1418 16.1418 23.7640 23.7640 27.5624 27.5624 30.4624 30.4624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2351-0.5293 ( 178 PWs) bands (ev): 1.2804 1.2804 6.2113 6.2113 11.5586 11.5586 16.7183 16.7183 24.6498 24.6498 27.2537 27.2537 30.3375 30.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2351-0.4300 ( 173 PWs) bands (ev): 0.1958 0.1958 7.9402 7.9402 10.9831 10.9831 17.3284 17.3284 23.9648 23.9648 28.9661 28.9661 29.8255 29.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2351-0.3307 ( 175 PWs) bands (ev): -1.1978 -1.1978 10.6137 10.6137 10.9599 10.9599 17.6101 17.6101 23.7575 23.7575 29.2953 29.2953 30.1124 30.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2351-0.2313 ( 182 PWs) bands (ev): -2.3391 -2.3391 10.9666 10.9666 14.0630 14.0630 17.4403 17.4403 24.4493 24.4493 28.0281 28.0281 29.9907 29.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2351-0.1320 ( 181 PWs) bands (ev): -3.1000 -3.1000 11.5343 11.5343 16.2717 16.2717 18.1798 18.1798 24.4622 24.4622 28.1106 28.1107 28.8670 28.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1412 0.0000 ( 182 PWs) bands (ev): -4.2522 -4.2522 15.3783 15.3783 16.2351 16.2351 20.1217 20.1217 24.4146 24.4146 27.3141 27.3141 30.3122 30.3122 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1412 0.0993 ( 183 PWs) bands (ev): -4.0348 -4.0348 14.8947 14.8947 16.5951 16.5951 18.2981 18.2981 24.8156 24.8156 27.4142 27.4142 29.2476 29.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1412 0.1987 ( 180 PWs) bands (ev): -3.3885 -3.3885 14.0837 14.0837 14.6758 14.6758 17.5296 17.5296 25.1520 25.1520 26.2669 26.2669 30.2107 30.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1412 0.2980 ( 182 PWs) bands (ev): -2.3391 -2.3391 10.9666 10.9666 14.0630 14.0630 17.4403 17.4403 24.4493 24.4493 28.0281 28.0281 29.9907 29.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1412 0.3974 ( 177 PWs) bands (ev): -0.9721 -0.9721 7.9429 7.9429 13.9985 13.9985 16.8219 16.8219 24.9119 24.9119 29.5101 29.5101 30.3894 30.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1412 0.4967 ( 177 PWs) bands (ev): 0.3446 0.3446 5.7755 5.7755 14.1120 14.1120 16.2192 16.2192 25.8975 25.8975 29.2511 29.2511 30.1860 30.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1412-0.4967 ( 177 PWs) bands (ev): 0.3446 0.3446 5.7755 5.7755 14.1120 14.1120 16.2192 16.2192 25.8975 25.8975 29.2511 29.2511 30.1860 30.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1412-0.3974 ( 177 PWs) bands (ev): -0.9721 -0.9721 7.9429 7.9429 13.9985 13.9985 16.8219 16.8219 24.9119 24.9119 29.5101 29.5101 30.3894 30.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1412-0.2980 ( 182 PWs) bands (ev): -2.3391 -2.3391 10.9666 10.9666 14.0630 14.0630 17.4403 17.4403 24.4493 24.4493 28.0281 28.0281 29.9907 29.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1412-0.1987 ( 180 PWs) bands (ev): -3.3885 -3.3885 14.0837 14.0837 14.6758 14.6758 17.5296 17.5296 25.1520 25.1520 26.2669 26.2669 30.2107 30.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1412-0.0993 ( 183 PWs) bands (ev): -4.0348 -4.0348 14.8947 14.8947 16.5951 16.5951 18.2981 18.2981 24.8156 24.8156 27.4142 27.4142 29.2476 29.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0474 0.0326 ( 182 PWs) bands (ev): -4.6387 -4.6387 14.6120 14.6120 18.6209 18.6209 20.1900 20.1900 26.3403 26.3403 26.9079 26.9079 28.4489 28.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0474 0.1320 ( 183 PWs) bands (ev): -4.2892 -4.2892 13.6910 13.6910 16.7520 16.7520 19.7023 19.7023 26.8284 26.8284 27.8192 27.8192 29.3092 29.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0474 0.2313 ( 180 PWs) bands (ev): -3.5160 -3.5160 12.7577 12.7577 13.5499 13.5499 19.6840 19.6840 26.8191 26.8191 27.7349 27.7349 30.4052 30.4052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0474 0.3307 ( 179 PWs) bands (ev): -2.3560 -2.3560 9.7018 9.7018 12.9359 12.9359 19.4864 19.4864 26.1098 26.1098 27.8713 27.8713 32.5395 32.5397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0474 0.4300 ( 174 PWs) bands (ev): -0.9374 -0.9374 6.8219 6.8219 13.0523 13.0523 19.0715 19.0715 25.5585 25.5585 28.6922 28.6922 32.1754 32.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0474 0.5293 ( 172 PWs) bands (ev): 0.1572 0.1572 5.0982 5.0982 13.5629 13.5629 18.5835 18.5835 25.6067 25.6067 28.7624 28.7624 31.6699 31.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0474-0.4641 ( 172 PWs) bands (ev): -0.3872 -0.3872 5.8739 5.8739 14.4025 14.4025 18.2102 18.2102 25.9832 25.9832 27.6964 27.6964 31.3330 31.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0474-0.3647 ( 174 PWs) bands (ev): -1.8068 -1.8068 8.3724 8.3724 15.4169 15.4169 18.0803 18.0803 25.3659 25.3659 27.7290 27.7290 29.8367 29.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0474-0.2654 ( 181 PWs) bands (ev): -3.1000 -3.1000 11.5343 11.5343 16.2717 16.2717 18.1798 18.1798 24.4622 24.4622 28.1106 28.1107 28.8670 28.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0474-0.1660 ( 183 PWs) bands (ev): -4.0348 -4.0348 14.8947 14.8947 16.5951 16.5951 18.2981 18.2981 24.8156 24.8156 27.4142 27.4142 29.2476 29.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0474-0.0667 ( 181 PWs) bands (ev): -4.5534 -4.5534 15.5878 15.5878 18.2837 18.2837 18.8717 18.8717 26.0432 26.0432 27.7827 27.7827 28.4584 28.4584 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0696 0.0979 ( 183 PWs) bands (ev): -3.5330 -3.5330 9.9534 9.9534 17.9347 17.9347 19.7596 19.7596 25.2862 25.2862 26.8300 26.8300 32.1128 32.1129 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0696 0.1973 ( 182 PWs) bands (ev): -2.9437 -2.9437 9.1545 9.1545 15.4380 15.4380 18.5187 18.5187 26.3495 26.3495 28.9312 28.9312 33.7554 33.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0696 0.2966 ( 176 PWs) bands (ev): -1.9622 -1.9622 8.7677 8.7677 12.0238 12.0238 18.1064 18.1064 27.1161 27.1161 30.9022 30.9022 34.3133 34.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0696 0.3959 ( 174 PWs) bands (ev): -0.6693 -0.6693 8.6869 8.6869 9.0275 9.0275 18.0811 18.0811 27.5675 27.5675 30.8282 30.8282 33.6401 33.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0696 0.4953 ( 173 PWs) bands (ev): 0.6370 0.6370 6.4911 6.4911 9.3656 9.3656 18.3709 18.3709 27.1530 27.1530 30.2082 30.2082 31.5880 31.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0696 0.5946 ( 175 PWs) bands (ev): 0.8794 0.8794 5.9811 5.9811 10.3275 10.3275 18.9073 18.9073 25.9957 25.9957 27.3905 27.3905 32.1587 32.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0696-0.3988 ( 173 PWs) bands (ev): -0.3125 -0.3125 7.6615 7.6615 11.6723 11.6723 19.5481 19.5481 23.3947 23.3947 26.7756 26.7756 31.3779 31.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0696-0.2994 ( 175 PWs) bands (ev): -1.6801 -1.6801 10.1879 10.1879 13.0763 13.0763 20.0647 20.0647 21.3386 21.3386 27.0673 27.0673 30.5466 30.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0696-0.2001 ( 176 PWs) bands (ev): -2.7584 -2.7584 12.7706 12.7706 13.7613 13.7613 20.2614 20.2614 21.2365 21.2365 27.6517 27.6517 30.1812 30.1812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0696-0.1008 ( 181 PWs) bands (ev): -3.4421 -3.4421 12.3997 12.3997 16.0884 16.0884 20.0538 20.0538 23.5440 23.5440 27.1313 27.1313 30.3698 30.3698 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0696-0.0014 ( 183 PWs) bands (ev): -3.7020 -3.7020 11.0992 11.0992 18.2556 18.2556 20.0205 20.0205 25.8138 25.8138 26.3121 26.3121 29.1602 29.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1634 0.1306 ( 182 PWs) bands (ev): -2.9437 -2.9437 9.1545 9.1545 15.4380 15.4380 18.5187 18.5187 26.3495 26.3495 28.9312 28.9312 33.7555 33.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1634 0.2299 ( 178 PWs) bands (ev): -2.2464 -2.2464 8.4855 8.4855 14.4022 14.4022 15.5474 15.5474 29.2658 29.2658 30.1639 30.1639 37.4488 37.4488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1634 0.3292 ( 173 PWs) bands (ev): -1.1830 -1.1830 8.2562 8.2562 11.4647 11.4647 14.7630 14.7630 30.5080 30.5080 33.2504 33.2504 36.0880 36.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1634 0.4286 ( 173 PWs) bands (ev): 0.1294 0.1294 8.3991 8.3991 8.6123 8.6123 14.8410 14.8410 30.7376 30.7376 32.8637 32.8637 34.9493 34.9493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1634 0.5279 ( 172 PWs) bands (ev): 1.2509 1.2509 6.4934 6.4934 9.2211 9.2211 15.3439 15.3439 28.5307 28.5307 30.7703 30.7703 35.6201 35.6202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1634 0.6273 ( 172 PWs) bands (ev): 1.0145 1.0145 6.5826 6.5826 10.4049 10.4049 16.2122 16.2122 25.1288 25.1288 29.5324 29.5324 33.7487 33.7488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1634-0.3661 ( 175 PWs) bands (ev): -0.2943 -0.2943 8.4263 8.4263 11.9319 11.9319 17.3325 17.3325 22.2358 22.2358 28.0447 28.0447 31.5628 31.5629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1634-0.2668 ( 177 PWs) bands (ev): -1.5834 -1.5834 10.8279 10.8279 13.2391 13.2391 18.3695 18.3695 20.6561 20.6561 26.7040 26.7040 30.2764 30.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1634-0.1675 ( 177 PWs) bands (ev): -2.5434 -2.5434 12.5553 12.5553 14.0124 14.0124 18.5720 18.5720 21.6629 21.6629 26.5945 26.5945 29.5343 29.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1634-0.0681 ( 181 PWs) bands (ev): -3.1000 -3.1000 11.5343 11.5343 16.2717 16.2717 18.1798 18.1798 24.4622 24.4622 28.1107 28.1107 28.8670 28.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1634 0.0312 ( 184 PWs) bands (ev): -3.2333 -3.2333 10.2141 10.2141 16.3220 16.3220 19.4307 19.4307 26.0012 26.0012 27.6437 27.6437 30.5812 30.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2573 0.1632 ( 176 PWs) bands (ev): -1.9622 -1.9622 8.7677 8.7677 12.0238 12.0238 18.1064 18.1064 27.1161 27.1161 30.9022 30.9022 34.3133 34.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2573 0.2625 ( 173 PWs) bands (ev): -1.1830 -1.1830 8.2562 8.2562 11.4647 11.4647 14.7630 14.7630 30.5080 30.5080 33.2504 33.2504 36.0880 36.0881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2573 0.3619 ( 171 PWs) bands (ev): -0.0780 -0.0780 8.2059 8.2059 11.0897 11.0897 11.6891 11.6891 33.2820 33.2820 34.1633 34.1633 36.5685 36.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2573 0.4612 ( 172 PWs) bands (ev): 1.1891 1.1891 8.4563 8.4563 8.7835 8.7835 11.6909 11.6909 30.8387 30.8387 33.9455 33.9455 36.3532 36.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2573 0.5606 ( 173 PWs) bands (ev): 2.0384 2.0384 6.9332 6.9332 9.5886 9.5886 12.4207 12.4207 27.2869 27.2869 30.9889 30.9889 34.6128 34.6129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2573 0.6599 ( 174 PWs) bands (ev): 1.4460 1.4460 7.4107 7.4107 10.9275 10.9275 13.5807 13.5807 23.9490 23.9490 27.6926 27.6926 33.8145 33.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2573-0.3335 ( 177 PWs) bands (ev): 0.1251 0.1251 9.2488 9.2488 12.4085 12.4085 14.9890 14.9890 21.4226 21.4226 24.9375 24.9375 33.4059 33.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2573-0.2342 ( 175 PWs) bands (ev): -1.0650 -1.0650 11.4921 11.4921 13.3302 13.3302 15.7827 15.7827 20.8528 20.8528 23.4380 23.4380 33.1499 33.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2573-0.1348 ( 179 PWs) bands (ev): -1.9048 -1.9048 12.2346 12.2346 14.3641 14.3641 15.5407 15.5407 22.2559 22.2559 24.5892 24.5892 32.8201 32.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2573-0.0355 ( 182 PWs) bands (ev): -2.3391 -2.3391 10.9666 10.9666 14.0630 14.0630 17.4403 17.4403 24.4493 24.4493 28.0281 28.0281 29.9907 29.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2573 0.0639 ( 179 PWs) bands (ev): -2.3560 -2.3560 9.7018 9.7018 12.9359 12.9359 19.4864 19.4864 26.1098 26.1098 27.8713 27.8713 32.5395 32.5395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3511 0.1959 ( 174 PWs) bands (ev): -0.6693 -0.6693 8.6869 8.6869 9.0275 9.0275 18.0811 18.0811 27.5675 27.5675 30.8282 30.8282 33.6401 33.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3511 0.2952 ( 173 PWs) bands (ev): 0.1294 0.1294 8.3991 8.3991 8.6123 8.6123 14.8410 14.8410 30.7376 30.7376 32.8637 32.8637 34.9493 34.9493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3511 0.3945 ( 172 PWs) bands (ev): 1.1891 1.1891 8.4563 8.4563 8.7835 8.7835 11.6909 11.6909 30.8387 30.8387 33.9455 33.9455 36.3533 36.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3511 0.4939 ( 171 PWs) bands (ev): 2.3180 2.3180 8.7281 8.7281 8.9733 8.9733 9.8391 9.8391 28.7114 28.7114 31.9106 31.9106 31.9943 31.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3511 0.5932 ( 174 PWs) bands (ev): 2.9189 2.9189 7.5158 7.5158 9.6047 9.6047 11.1536 11.1536 25.6380 25.6380 27.9284 27.9284 30.6486 30.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3511 0.6926 ( 179 PWs) bands (ev): 2.1934 2.1934 8.0644 8.0644 10.6544 10.6544 12.9583 12.9583 22.7305 22.7305 24.4811 24.4811 30.1817 30.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3511-0.3008 ( 178 PWs) bands (ev): 0.9370 0.9370 9.8192 9.8192 11.7904 11.7904 14.3400 14.3400 21.1947 21.1947 21.8572 21.8572 30.2625 30.2625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3511-0.2015 ( 173 PWs) bands (ev): -0.1434 -0.1434 12.0378 12.0378 12.4834 12.4834 13.8695 13.8695 20.6340 20.6340 22.5156 22.5156 30.8125 30.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3511-0.1022 ( 175 PWs) bands (ev): -0.8694 -0.8694 11.9295 11.9295 12.2494 12.2494 14.8493 14.8493 21.4126 21.4126 25.7944 25.7944 31.7097 31.7097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3511-0.0028 ( 175 PWs) bands (ev): -1.1978 -1.1978 10.6137 10.6137 10.9599 10.9599 17.6101 17.6101 23.7575 23.7575 29.2953 29.2953 30.1124 30.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3511 0.0965 ( 174 PWs) bands (ev): -1.1253 -1.1253 9.4383 9.4383 9.8480 9.8480 19.5649 19.5649 26.5731 26.5731 27.0060 27.0060 32.9300 32.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4449 0.2285 ( 173 PWs) bands (ev): 0.6370 0.6370 6.4911 6.4911 9.3656 9.3656 18.3709 18.3709 27.1530 27.1530 30.2082 30.2082 31.5880 31.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4449 0.3278 ( 172 PWs) bands (ev): 1.2509 1.2509 6.4934 6.4934 9.2211 9.2211 15.3439 15.3439 28.5307 28.5307 30.7703 30.7703 35.6201 35.6202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4449 0.4272 ( 173 PWs) bands (ev): 2.0384 2.0384 6.9332 6.9332 9.5886 9.5886 12.4207 12.4207 27.2869 27.2869 30.9889 30.9889 34.6128 34.6129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4449 0.5265 ( 174 PWs) bands (ev): 2.9189 2.9189 7.5158 7.5158 9.6047 9.6047 11.1536 11.1536 25.6380 25.6380 27.9284 27.9284 30.6485 30.6485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4449 0.6259 ( 175 PWs) bands (ev): 3.5816 3.5816 7.2103 7.2103 9.5005 9.5005 12.5569 12.5569 22.9052 22.9052 26.1492 26.1492 27.3405 27.3405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4449 0.7252 ( 177 PWs) bands (ev): 3.1756 3.1756 7.4735 7.4735 10.5760 10.5760 14.0903 14.0903 20.5871 20.5871 23.5435 23.5435 26.6413 26.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4449-0.2682 ( 176 PWs) bands (ev): 2.0866 2.0866 8.9178 8.9178 11.6446 11.6446 14.1751 14.1751 19.9683 19.9683 22.2514 22.2514 26.9978 26.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4449-0.1689 ( 174 PWs) bands (ev): 1.1180 1.1180 10.0645 10.0645 12.3683 12.3683 13.3426 13.3426 19.8654 19.8654 24.2313 24.2313 28.0895 28.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4449-0.0695 ( 174 PWs) bands (ev): 0.4757 0.4757 9.1999 9.1999 12.1770 12.1770 14.5918 14.5918 21.3139 21.3139 26.9372 26.9372 30.2568 30.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4449 0.0298 ( 173 PWs) bands (ev): 0.1958 0.1958 7.9402 7.9402 10.9831 10.9831 17.3284 17.3284 23.9648 23.9648 28.9661 28.9661 29.8255 29.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4449 0.1292 ( 172 PWs) bands (ev): 0.2641 0.2641 6.9868 6.9868 9.9834 9.9834 19.4843 19.4843 26.0924 26.0924 27.9482 27.9482 30.4503 30.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5387 0.2611 ( 175 PWs) bands (ev): 0.8794 0.8794 5.9811 5.9811 10.3275 10.3275 18.9073 18.9073 25.9957 25.9957 27.3905 27.3905 32.1587 32.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5387 0.3605 ( 172 PWs) bands (ev): 1.0145 1.0145 6.5826 6.5826 10.4049 10.4049 16.2122 16.2122 25.1288 25.1288 29.5324 29.5324 33.7487 33.7487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5387 0.4598 ( 174 PWs) bands (ev): 1.4460 1.4460 7.4107 7.4107 10.9275 10.9275 13.5807 13.5807 23.9490 23.9490 27.6926 27.6926 33.8145 33.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5387 0.5592 ( 179 PWs) bands (ev): 2.1934 2.1934 8.0644 8.0644 10.6544 10.6544 12.9583 12.9583 22.7305 22.7305 24.4811 24.4811 30.1817 30.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5387 0.6585 ( 177 PWs) bands (ev): 3.1756 3.1756 7.4735 7.4735 10.5760 10.5760 14.0903 14.0903 20.5871 20.5871 23.5435 23.5435 26.6413 26.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5387 0.7578 ( 175 PWs) bands (ev): 3.8544 3.8544 6.7589 6.7589 11.3559 11.3559 14.2818 14.2818 19.7933 19.7933 23.8470 23.8470 24.0632 24.0632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5387-0.2356 ( 172 PWs) bands (ev): 3.3329 3.3329 7.6013 7.6013 11.2375 11.2375 14.0298 14.0298 20.0454 20.0454 22.9137 22.9137 25.7757 25.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5387-0.1362 ( 173 PWs) bands (ev): 2.4653 2.4653 8.0983 8.0983 11.3127 11.3127 13.9128 13.9128 20.4494 20.4494 23.8379 23.8379 28.8838 28.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5387-0.0369 ( 175 PWs) bands (ev): 1.7647 1.7647 7.1149 7.1149 12.4045 12.4045 14.0921 14.0921 22.2050 22.2050 25.4053 25.4053 32.5842 32.5843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5387 0.0625 ( 178 PWs) bands (ev): 1.2804 1.2804 6.2113 6.2113 11.5586 11.5586 16.7183 16.7183 24.6498 24.6498 27.2537 27.2537 30.3375 30.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5387 0.1618 ( 178 PWs) bands (ev): 0.9846 0.9846 5.8194 5.8194 10.7456 10.7456 19.2466 19.2466 25.8297 25.8297 27.7882 27.7882 29.2990 29.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3995-0.0653 ( 173 PWs) bands (ev): -0.3125 -0.3125 7.6615 7.6615 11.6723 11.6723 19.5481 19.5481 23.3947 23.3947 26.7756 26.7756 31.3779 31.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3995 0.0341 ( 175 PWs) bands (ev): -0.2943 -0.2943 8.4263 8.4263 11.9319 11.9319 17.3325 17.3325 22.2358 22.2358 28.0447 28.0447 31.5628 31.5629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3995 0.1334 ( 177 PWs) bands (ev): 0.1251 0.1251 9.2488 9.2488 12.4085 12.4085 14.9890 14.9890 21.4226 21.4226 24.9375 24.9375 33.4059 33.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3995 0.2327 ( 178 PWs) bands (ev): 0.9370 0.9370 9.8192 9.8192 11.7904 11.7904 14.3400 14.3400 21.1947 21.1947 21.8572 21.8572 30.2625 30.2625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3995 0.3321 ( 176 PWs) bands (ev): 2.0866 2.0866 8.9178 8.9178 11.6446 11.6446 14.1751 14.1751 19.9683 19.9683 22.2514 22.2514 26.9978 26.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3995 0.4314 ( 172 PWs) bands (ev): 3.3329 3.3329 7.6013 7.6013 11.2375 11.2375 14.0298 14.0298 20.0454 20.0454 22.9137 22.9137 25.7757 25.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3995-0.5620 ( 177 PWs) bands (ev): 3.7315 3.7315 7.4665 7.4665 9.9520 9.9520 14.5778 14.5778 21.0925 21.0925 21.6242 21.6242 28.4574 28.4574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3995-0.4626 ( 175 PWs) bands (ev): 2.8832 2.8832 7.6778 7.6778 10.2791 10.2791 14.5520 14.5520 21.2012 21.2012 23.0134 23.0134 32.2125 32.2125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3995-0.3633 ( 175 PWs) bands (ev): 1.7647 1.7647 7.1149 7.1149 12.4045 12.4045 14.0921 14.0921 22.2050 22.2050 25.4053 25.4053 32.5842 32.5843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3995-0.2640 ( 176 PWs) bands (ev): 0.7734 0.7734 6.8940 6.8940 12.4688 12.4688 16.1418 16.1418 23.7640 23.7640 27.5624 27.5624 30.4624 30.4624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3995-0.1646 ( 176 PWs) bands (ev): 0.0561 0.0561 7.1050 7.1050 11.8853 11.8853 18.9560 18.9560 24.3484 24.3484 27.3614 27.3614 28.8511 28.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3057-0.0326 ( 175 PWs) bands (ev): -1.6801 -1.6801 10.1879 10.1879 13.0763 13.0763 20.0647 20.0647 21.3386 21.3386 27.0673 27.0673 30.5466 30.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3057 0.0667 ( 177 PWs) bands (ev): -1.5834 -1.5834 10.8279 10.8279 13.2391 13.2391 18.3695 18.3695 20.6561 20.6561 26.7040 26.7040 30.2764 30.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3057 0.1660 ( 175 PWs) bands (ev): -1.0650 -1.0650 11.4921 11.4921 13.3302 13.3302 15.7827 15.7827 20.8528 20.8528 23.4380 23.4380 33.1499 33.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3057 0.2654 ( 173 PWs) bands (ev): -0.1434 -0.1434 12.0378 12.0378 12.4834 12.4834 13.8695 13.8695 20.6340 20.6340 22.5156 22.5156 30.8125 30.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3057 0.3647 ( 174 PWs) bands (ev): 1.1180 1.1180 10.0645 10.0645 12.3683 12.3683 13.3426 13.3426 19.8654 19.8654 24.2313 24.2313 28.0895 28.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3057 0.4641 ( 173 PWs) bands (ev): 2.4653 2.4653 8.0983 8.0983 11.3127 11.3127 13.9128 13.9128 20.4494 20.4494 23.8379 23.8379 28.8838 28.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3057-0.5293 ( 175 PWs) bands (ev): 2.8832 2.8832 7.6778 7.6778 10.2791 10.2791 14.5520 14.5520 21.2012 21.2012 23.0134 23.0134 32.2125 32.2125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3057-0.4300 ( 174 PWs) bands (ev): 1.8137 1.8137 9.2480 9.2480 9.7734 9.7734 14.8452 14.8452 20.7644 20.7644 24.8937 24.8937 32.2160 32.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3057-0.3307 ( 174 PWs) bands (ev): 0.4757 0.4757 9.1999 9.1999 12.1770 12.1770 14.5918 14.5918 21.3139 21.3139 26.9372 26.9372 30.2568 30.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3057-0.2313 ( 176 PWs) bands (ev): -0.6225 -0.6225 9.2618 9.2618 13.5409 13.5409 15.7599 15.7599 22.5181 22.5181 26.4865 26.4865 31.1660 31.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3057-0.1320 ( 178 PWs) bands (ev): -1.3550 -1.3550 9.6257 9.6257 13.1925 13.1925 18.7124 18.7124 22.3868 22.3868 27.4207 27.4207 28.4367 28.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2119-0.0000 ( 176 PWs) bands (ev): -2.7584 -2.7584 12.7706 12.7706 13.7613 13.7613 20.2614 20.2614 21.2365 21.2365 27.6517 27.6517 30.1812 30.1812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2119 0.0993 ( 177 PWs) bands (ev): -2.5434 -2.5434 12.5553 12.5553 14.0124 14.0124 18.5720 18.5720 21.6629 21.6629 26.5945 26.5945 29.5343 29.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2119 0.1987 ( 179 PWs) bands (ev): -1.9048 -1.9048 12.2346 12.2346 14.3641 14.3641 15.5407 15.5407 22.2559 22.2559 24.5892 24.5892 32.8201 32.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2119 0.2980 ( 175 PWs) bands (ev): -0.8694 -0.8694 11.9295 11.9295 12.2494 12.2494 14.8493 14.8493 21.4126 21.4126 25.7944 25.7944 31.7097 31.7097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2119 0.3974 ( 174 PWs) bands (ev): 0.4757 0.4757 9.1999 9.1999 12.1770 12.1770 14.5918 14.5918 21.3139 21.3139 26.9372 26.9372 30.2568 30.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2119 0.4967 ( 175 PWs) bands (ev): 1.7647 1.7647 7.1149 7.1149 12.4045 12.4045 14.0921 14.0921 22.2050 22.2050 25.4053 25.4053 32.5842 32.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2119-0.4967 ( 175 PWs) bands (ev): 1.7647 1.7647 7.1149 7.1149 12.4045 12.4045 14.0921 14.0921 22.2050 22.2050 25.4053 25.4053 32.5842 32.5843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2119-0.3974 ( 174 PWs) bands (ev): 0.4757 0.4757 9.1999 9.1999 12.1770 12.1770 14.5918 14.5918 21.3139 21.3139 26.9372 26.9372 30.2568 30.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2119-0.2980 ( 175 PWs) bands (ev): -0.8694 -0.8694 11.9295 11.9295 12.2494 12.2494 14.8493 14.8493 21.4126 21.4126 25.7944 25.7944 31.7097 31.7097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2119-0.1987 ( 179 PWs) bands (ev): -1.9048 -1.9048 12.2346 12.2346 14.3641 14.3641 15.5407 15.5407 22.2559 22.2559 24.5892 24.5892 32.8201 32.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2119-0.0993 ( 177 PWs) bands (ev): -2.5434 -2.5434 12.5553 12.5553 14.0124 14.0124 18.5720 18.5720 21.6629 21.6629 26.5945 26.5945 29.5343 29.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1180 0.0326 ( 181 PWs) bands (ev): -3.4421 -3.4421 12.3997 12.3997 16.0884 16.0884 20.0538 20.0538 23.5440 23.5440 27.1313 27.1313 30.3698 30.3698 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1180 0.1320 ( 181 PWs) bands (ev): -3.1000 -3.1000 11.5343 11.5343 16.2717 16.2717 18.1798 18.1798 24.4622 24.4622 28.1106 28.1107 28.8670 28.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1180 0.2313 ( 182 PWs) bands (ev): -2.3391 -2.3391 10.9666 10.9666 14.0630 14.0630 17.4403 17.4403 24.4493 24.4493 28.0281 28.0281 29.9907 29.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1180 0.3307 ( 175 PWs) bands (ev): -1.1978 -1.1978 10.6137 10.6137 10.9599 10.9599 17.6101 17.6101 23.7575 23.7575 29.2953 29.2953 30.1124 30.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1180 0.4300 ( 173 PWs) bands (ev): 0.1958 0.1958 7.9402 7.9402 10.9831 10.9831 17.3284 17.3284 23.9648 23.9648 28.9661 28.9661 29.8255 29.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1180 0.5293 ( 178 PWs) bands (ev): 1.2804 1.2804 6.2113 6.2113 11.5586 11.5586 16.7183 16.7183 24.6498 24.6498 27.2537 27.2537 30.3375 30.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1180-0.4641 ( 176 PWs) bands (ev): 0.7734 0.7734 6.8940 6.8940 12.4688 12.4688 16.1418 16.1418 23.7640 23.7640 27.5624 27.5624 30.4624 30.4624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1180-0.3647 ( 176 PWs) bands (ev): -0.6225 -0.6225 9.2618 9.2618 13.5409 13.5409 15.7599 15.7599 22.5181 22.5181 26.4865 26.4865 31.1660 31.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1180-0.2654 ( 179 PWs) bands (ev): -1.9048 -1.9048 12.2346 12.2346 14.3641 14.3641 15.5407 15.5407 22.2559 22.2559 24.5892 24.5892 32.8201 32.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1180-0.1660 ( 184 PWs) bands (ev): -2.8350 -2.8350 14.2688 14.2688 15.3392 15.3392 15.6699 15.6699 23.2605 23.2605 23.7640 23.7640 32.7888 32.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1180-0.0667 ( 180 PWs) bands (ev): -3.3533 -3.3533 13.4242 13.4242 15.7450 15.7450 18.5540 18.5540 23.0418 23.0418 26.5461 26.5461 29.4729 29.4729 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0242 0.0653 ( 183 PWs) bands (ev): -3.7020 -3.7020 11.0992 11.0992 18.2556 18.2556 20.0205 20.0205 25.8138 25.8138 26.3121 26.3121 29.1602 29.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0242 0.1646 ( 184 PWs) bands (ev): -3.2333 -3.2333 10.2141 10.2141 16.3220 16.3220 19.4307 19.4307 26.0012 26.0012 27.6437 27.6437 30.5812 30.5814 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0242 0.2640 ( 179 PWs) bands (ev): -2.3560 -2.3560 9.7018 9.7018 12.9359 12.9359 19.4864 19.4864 26.1098 26.1098 27.8713 27.8713 32.5395 32.5395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0242 0.3633 ( 174 PWs) bands (ev): -1.1253 -1.1253 9.4383 9.4383 9.8480 9.8480 19.5649 19.5649 26.5731 26.5731 27.0060 27.0060 32.9300 32.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0242 0.4626 ( 172 PWs) bands (ev): 0.2641 0.2641 6.9868 6.9868 9.9834 9.9834 19.4843 19.4843 26.0924 26.0924 27.9482 27.9482 30.4503 30.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0242 0.5620 ( 178 PWs) bands (ev): 0.9846 0.9846 5.8194 5.8194 10.7456 10.7456 19.2466 19.2466 25.8297 25.8297 27.7882 27.7882 29.2990 29.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0242-0.4314 ( 176 PWs) bands (ev): 0.0561 0.0561 7.1050 7.1050 11.8853 11.8853 18.9560 18.9560 24.3484 24.3484 27.3614 27.3614 28.8511 28.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0242-0.3321 ( 178 PWs) bands (ev): -1.3550 -1.3550 9.6257 9.6257 13.1925 13.1925 18.7124 18.7124 22.3868 22.3868 27.4207 27.4207 28.4367 28.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0242-0.2327 ( 177 PWs) bands (ev): -2.5434 -2.5434 12.5553 12.5553 14.0124 14.0124 18.5720 18.5720 21.6629 21.6629 26.5945 26.5945 29.5343 29.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0242-0.1334 ( 180 PWs) bands (ev): -3.3533 -3.3533 13.4242 13.4242 15.7450 15.7450 18.5540 18.5540 23.0418 23.0418 26.5461 26.5461 29.4729 29.4729 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0242-0.0341 ( 184 PWs) bands (ev): -3.7432 -3.7432 12.2624 12.2624 18.2192 18.2192 18.9817 18.9817 25.2990 25.2990 27.3306 27.3306 28.2225 28.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0928 0.1306 ( 181 PWs) bands (ev): -2.1521 -2.1521 6.8489 6.8489 17.6498 17.6498 19.6503 19.6503 24.3897 24.3897 25.6423 25.6423 34.8554 34.8558 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0928 0.2299 ( 176 PWs) bands (ev): -1.5150 -1.5150 6.2466 6.2466 15.5036 15.5036 18.5243 18.5243 25.3794 25.3794 27.8638 27.8638 35.1376 35.1376 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0928 0.3292 ( 174 PWs) bands (ev): -0.5458 -0.5458 6.1247 6.1247 12.2847 12.2847 18.2505 18.2505 26.2571 26.2571 30.8691 30.8691 33.6391 33.6391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0928 0.4286 ( 173 PWs) bands (ev): 0.6370 0.6370 6.4911 6.4911 9.3656 9.3656 18.3709 18.3709 27.1530 27.1530 30.2082 30.2082 31.5880 31.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0928 0.5279 ( 177 PWs) bands (ev): 1.7031 1.7031 6.5660 6.5660 8.0629 8.0629 18.7781 18.7781 26.1382 26.1382 27.8255 27.8255 31.7653 31.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0928 0.6273 ( 175 PWs) bands (ev): 1.7144 1.7144 6.1938 6.1938 9.4405 9.4405 19.3601 19.3601 22.8484 22.8484 27.2221 27.2221 32.1638 32.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0928-0.3661 ( 174 PWs) bands (ev): 0.5406 0.5406 7.3912 7.3912 11.3268 11.3268 19.7076 19.7076 20.4109 20.4109 26.8144 26.8144 31.6366 31.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0928-0.2668 ( 176 PWs) bands (ev): -0.7208 -0.7208 9.1733 9.1733 12.5499 12.5499 19.2650 19.2650 20.3012 20.3012 26.9389 26.9389 31.2853 31.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0928-0.1675 ( 175 PWs) bands (ev): -1.6801 -1.6801 10.1879 10.1879 13.0763 13.0763 20.0647 20.0647 21.3386 21.3386 27.0673 27.0673 30.5466 30.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0928-0.0681 ( 180 PWs) bands (ev): -2.2483 -2.2483 9.1816 9.1816 15.2261 15.2261 19.7107 19.7107 24.5056 24.5056 26.4248 26.4248 31.0487 31.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6010 0.6010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0928 0.0312 ( 179 PWs) bands (ev): -2.4043 -2.4043 7.8729 7.8729 17.5011 17.5011 19.6050 19.6050 25.0255 25.0255 26.0936 26.0936 30.8971 30.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1866 0.1632 ( 176 PWs) bands (ev): -1.5150 -1.5150 6.2466 6.2466 15.5036 15.5036 18.5243 18.5243 25.3794 25.3794 27.8638 27.8638 35.1376 35.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1866 0.2625 ( 174 PWs) bands (ev): -0.8227 -0.8227 5.8322 5.8322 14.6251 14.6251 15.7884 15.7884 28.4280 28.4280 28.8933 28.8933 37.6481 37.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1866 0.3619 ( 174 PWs) bands (ev): 0.1471 0.1471 5.9353 5.9353 11.8819 11.8819 15.1294 15.1294 29.5575 29.5575 31.6860 31.6860 34.9803 34.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1866 0.4612 ( 172 PWs) bands (ev): 1.2509 1.2509 6.4934 6.4934 9.2211 9.2211 15.3439 15.3439 28.5307 28.5307 30.7703 30.7703 35.6202 35.6204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1866 0.5606 ( 174 PWs) bands (ev): 2.1246 2.1246 6.3734 6.3734 8.6466 8.6466 15.9738 15.9738 24.8887 24.8887 30.2584 30.2584 35.7212 35.7212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1866 0.6599 ( 171 PWs) bands (ev): 1.8626 1.8626 6.2959 6.2959 10.2526 10.2526 16.9444 16.9444 21.5708 21.5708 29.0686 29.0686 33.2057 33.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1866-0.3335 ( 174 PWs) bands (ev): 0.6590 0.6590 7.6011 7.6011 11.9822 11.9822 18.0981 18.0981 19.3418 19.3418 27.6636 27.6636 30.8597 30.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1866-0.2342 ( 175 PWs) bands (ev): -0.5108 -0.5108 9.2963 9.2963 12.4642 12.4642 18.7778 18.7778 19.8002 19.8002 26.8035 26.8035 29.2953 29.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1866-0.1348 ( 178 PWs) bands (ev): -1.3550 -1.3550 9.6257 9.6257 13.1925 13.1925 18.7124 18.7124 22.3868 22.3868 27.4207 27.4207 28.4367 28.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1866-0.0355 ( 174 PWs) bands (ev): -1.8068 -1.8068 8.3724 8.3724 15.4169 15.4169 18.0803 18.0803 25.3659 25.3659 27.7290 27.7290 29.8367 29.8369 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1866 0.0639 ( 175 PWs) bands (ev): -1.8556 -1.8556 7.1275 7.1275 16.1771 16.1771 18.8638 18.8638 25.5251 25.5251 27.1352 27.1352 31.8263 31.8265 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2805 0.1959 ( 174 PWs) bands (ev): -0.5458 -0.5458 6.1247 6.1247 12.2847 12.2847 18.2505 18.2505 26.2571 26.2571 30.8691 30.8691 33.6391 33.6391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2805 0.2952 ( 174 PWs) bands (ev): 0.1471 0.1471 5.9353 5.9353 11.8819 11.8819 15.1294 15.1294 29.5575 29.5575 31.6860 31.6860 34.9803 34.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2805 0.3945 ( 174 PWs) bands (ev): 1.0532 1.0532 6.2802 6.2802 11.7246 11.7246 12.1930 12.1930 30.2054 30.2054 32.5407 32.5408 34.9474 34.9475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2805 0.4939 ( 173 PWs) bands (ev): 2.0384 2.0384 6.9332 6.9332 9.5886 9.5886 12.4207 12.4207 27.2869 27.2869 30.9889 30.9889 34.6128 34.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2805 0.5932 ( 174 PWs) bands (ev): 2.7574 2.7574 6.5932 6.5932 9.5865 9.5865 13.3403 13.3403 23.7214 23.7214 29.5133 29.5133 31.6014 31.6014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2805 0.6926 ( 175 PWs) bands (ev): 2.3502 2.3502 6.7291 6.7291 11.1070 11.1070 14.6529 14.6529 20.7216 20.7216 27.0077 27.0077 30.4681 30.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2805-0.3008 ( 175 PWs) bands (ev): 1.1804 1.1804 8.1184 8.1184 12.3094 12.3094 15.7949 15.7949 19.4344 19.4344 24.7162 24.7162 30.3688 30.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2805-0.2015 ( 175 PWs) bands (ev): 0.1117 0.1117 9.6270 9.6270 12.3539 12.3539 16.1023 16.1023 20.6497 20.6497 24.1772 24.1772 30.6917 30.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2805-0.1022 ( 176 PWs) bands (ev): -0.6225 -0.6225 9.2618 9.2618 13.5409 13.5409 15.7599 15.7599 22.5181 22.5181 26.4865 26.4865 31.1660 31.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2805-0.0028 ( 177 PWs) bands (ev): -0.9721 -0.9721 7.9429 7.9429 13.9985 13.9985 16.8219 16.8219 24.9119 24.9119 29.5101 29.5101 30.3894 30.3895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2805 0.0965 ( 174 PWs) bands (ev): -0.9374 -0.9374 6.8219 6.8219 13.0523 13.0523 19.0715 19.0715 25.5585 25.5585 28.6922 28.6922 32.1754 32.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3743 0.2285 ( 173 PWs) bands (ev): 0.6370 0.6370 6.4911 6.4911 9.3656 9.3656 18.3709 18.3709 27.1530 27.1530 30.2082 30.2082 31.5880 31.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3743 0.3278 ( 172 PWs) bands (ev): 1.2509 1.2509 6.4934 6.4934 9.2211 9.2211 15.3439 15.3439 28.5307 28.5307 30.7703 30.7703 35.6202 35.6202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3743 0.4272 ( 173 PWs) bands (ev): 2.0384 2.0384 6.9332 6.9332 9.5886 9.5886 12.4207 12.4207 27.2869 27.2869 30.9889 30.9889 34.6128 34.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3743 0.5265 ( 174 PWs) bands (ev): 2.9189 2.9189 7.5158 7.5158 9.6047 9.6047 11.1536 11.1536 25.6380 25.6380 27.9284 27.9284 30.6485 30.6485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3743 0.6259 ( 175 PWs) bands (ev): 3.5816 3.5816 7.2103 7.2103 9.5005 9.5005 12.5569 12.5569 22.9052 22.9052 26.1492 26.1492 27.3405 27.3405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3743 0.7252 ( 177 PWs) bands (ev): 3.1756 3.1756 7.4735 7.4735 10.5760 10.5760 14.0903 14.0903 20.5871 20.5871 23.5435 23.5435 26.6413 26.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3743-0.2682 ( 176 PWs) bands (ev): 2.0866 2.0866 8.9178 8.9178 11.6446 11.6446 14.1751 14.1751 19.9683 19.9683 22.2514 22.2514 26.9978 26.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3743-0.1689 ( 174 PWs) bands (ev): 1.1180 1.1180 10.0645 10.0645 12.3683 12.3683 13.3426 13.3426 19.8654 19.8654 24.2313 24.2313 28.0895 28.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3743-0.0695 ( 174 PWs) bands (ev): 0.4757 0.4757 9.1999 9.1999 12.1770 12.1770 14.5918 14.5918 21.3139 21.3139 26.9372 26.9372 30.2568 30.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3743 0.0298 ( 173 PWs) bands (ev): 0.1958 0.1958 7.9402 7.9402 10.9831 10.9831 17.3284 17.3284 23.9648 23.9648 28.9661 28.9661 29.8255 29.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3743 0.1292 ( 172 PWs) bands (ev): 0.2641 0.2641 6.9868 6.9868 9.9834 9.9834 19.4843 19.4843 26.0924 26.0924 27.9482 27.9482 30.4503 30.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4681 0.2611 ( 177 PWs) bands (ev): 1.7031 1.7031 6.5660 6.5660 8.0629 8.0629 18.7781 18.7781 26.1382 26.1382 27.8255 27.8255 31.7653 31.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4681 0.3605 ( 174 PWs) bands (ev): 2.1246 2.1246 6.3734 6.3734 8.6466 8.6466 15.9738 15.9738 24.8887 24.8887 30.2584 30.2584 35.7212 35.7213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4681 0.4598 ( 174 PWs) bands (ev): 2.7574 2.7574 6.5932 6.5932 9.5865 9.5865 13.3403 13.3403 23.7214 23.7214 29.5133 29.5133 31.6014 31.6014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4681 0.5592 ( 175 PWs) bands (ev): 3.5816 3.5816 7.2103 7.2103 9.5005 9.5005 12.5569 12.5569 22.9052 22.9052 26.1492 26.1492 27.3405 27.3405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4681 0.6585 ( 174 PWs) bands (ev): 4.3638 4.3638 8.0591 8.0591 8.3042 8.3042 13.7947 13.7947 22.2611 22.2611 23.5987 23.5987 23.6536 23.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4681 0.7578 ( 168 PWs) bands (ev): 4.2435 4.2435 8.1871 8.1871 9.3545 9.3545 14.3563 14.3563 20.6387 20.6387 21.5539 21.5539 23.5665 23.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4681-0.2356 ( 176 PWs) bands (ev): 3.3068 3.3068 9.6971 9.6971 10.2984 10.2984 13.2566 13.2566 18.7901 18.7901 22.2293 22.2293 25.2819 25.2819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4681-0.1362 ( 173 PWs) bands (ev): 2.4195 2.4195 10.2148 10.2148 11.0701 11.0701 12.4548 12.4548 18.8498 18.8498 23.4370 23.4370 28.4720 28.4720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4681-0.0369 ( 174 PWs) bands (ev): 1.8137 1.8137 9.2480 9.2480 9.7734 9.7734 14.8452 14.8452 20.7644 20.7644 24.8937 24.8937 32.2160 32.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4681 0.0625 ( 174 PWs) bands (ev): 1.5142 1.5142 8.0971 8.0971 8.6571 8.6571 17.6276 17.6276 23.7909 23.7909 26.4301 26.4301 30.0889 30.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4681 0.1618 ( 177 PWs) bands (ev): 1.4915 1.4915 7.1580 7.1580 8.0608 8.0608 19.7235 19.7235 26.6397 26.6397 27.5075 27.5075 27.6520 27.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5619 0.2938 ( 175 PWs) bands (ev): 1.7144 1.7144 6.1938 6.1938 9.4405 9.4405 19.3601 19.3601 22.8484 22.8484 27.2221 27.2221 32.1638 32.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5619 0.3931 ( 171 PWs) bands (ev): 1.8626 1.8626 6.2959 6.2959 10.2526 10.2526 16.9444 16.9444 21.5708 21.5708 29.0686 29.0686 33.2057 33.2057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5619 0.4925 ( 175 PWs) bands (ev): 2.3502 2.3502 6.7291 6.7291 11.1070 11.1070 14.6529 14.6529 20.7216 20.7216 27.0077 27.0077 30.4681 30.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5619 0.5918 ( 177 PWs) bands (ev): 3.1756 3.1756 7.4735 7.4735 10.5760 10.5760 14.0903 14.0903 20.5871 20.5871 23.5435 23.5435 26.6413 26.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5619 0.6911 ( 168 PWs) bands (ev): 4.2435 4.2435 8.1871 8.1871 9.3545 9.3545 14.3563 14.3563 20.6387 20.6387 21.5539 21.5539 23.5665 23.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5619 0.7905 ( 175 PWs) bands (ev): 5.0104 5.0104 7.8783 7.8783 9.9690 9.9690 13.6368 13.6368 19.2645 19.2645 20.5628 20.5628 24.4373 24.4373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5619-0.2029 ( 175 PWs) bands (ev): 4.5404 4.5404 8.6554 8.6554 10.7148 10.7148 12.4111 12.4111 18.4152 18.4152 20.3651 20.3651 27.6500 27.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5619-0.1036 ( 174 PWs) bands (ev): 3.6600 3.6600 8.6416 8.6416 11.3441 11.3441 12.0940 12.0940 19.0712 19.0712 21.3779 21.3779 31.5863 31.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5619-0.0042 ( 175 PWs) bands (ev): 2.8832 2.8832 7.6778 7.6778 10.2791 10.2791 14.5520 14.5520 21.2012 21.2012 23.0134 23.0134 32.2125 32.2125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5619 0.0951 ( 178 PWs) bands (ev): 2.2778 2.2778 6.8787 6.8787 9.4374 9.4374 17.3317 17.3317 23.6838 23.6838 25.1083 25.1083 29.7756 29.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5619 0.1944 ( 180 PWs) bands (ev): 1.8712 1.8712 6.3929 6.3929 9.1278 9.1278 19.6360 19.6360 24.0463 24.0463 27.2941 27.2941 28.2979 28.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3763-0.0326 ( 174 PWs) bands (ev): 0.5406 0.5406 7.3912 7.3912 11.3268 11.3268 19.7076 19.7076 20.4109 20.4109 26.8144 26.8144 31.6366 31.6367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3763 0.0667 ( 174 PWs) bands (ev): 0.6590 0.6590 7.6011 7.6011 11.9822 11.9822 18.0981 18.0981 19.3418 19.3418 27.6636 27.6636 30.8597 30.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3763 0.1660 ( 175 PWs) bands (ev): 1.1804 1.1804 8.1184 8.1184 12.3094 12.3094 15.7949 15.7949 19.4344 19.4344 24.7162 24.7162 30.3688 30.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3763 0.2654 ( 176 PWs) bands (ev): 2.0866 2.0866 8.9178 8.9178 11.6446 11.6446 14.1751 14.1751 19.9683 19.9683 22.2514 22.2514 26.9978 26.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3763 0.3647 ( 176 PWs) bands (ev): 3.3068 3.3068 9.6971 9.6971 10.2984 10.2984 13.2566 13.2566 18.7901 18.7901 22.2293 22.2293 25.2819 25.2819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3763 0.4641 ( 175 PWs) bands (ev): 4.5404 4.5404 8.6554 8.6554 10.7148 10.7148 12.4111 12.4111 18.4152 18.4152 20.3651 20.3651 27.6500 27.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3763-0.5293 ( 177 PWs) bands (ev): 4.7047 4.7047 8.6225 8.6225 10.3954 10.3954 12.3398 12.3398 18.9019 18.9019 19.4764 19.4764 31.2862 31.2863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3763-0.4300 ( 174 PWs) bands (ev): 3.6600 3.6600 8.6416 8.6416 11.3441 11.3441 12.0940 12.0940 19.0712 19.0712 21.3779 21.3779 31.5863 31.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3763-0.3307 ( 173 PWs) bands (ev): 2.4653 2.4653 8.0983 8.0983 11.3127 11.3127 13.9128 13.9128 20.4494 20.4494 23.8379 23.8379 28.8838 28.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3763-0.2313 ( 173 PWs) bands (ev): 1.4803 1.4803 7.6963 7.6963 10.8351 10.8351 16.7085 16.7085 21.8949 21.8949 25.5158 25.5158 28.6905 28.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3763-0.1320 ( 176 PWs) bands (ev): 0.8217 0.8217 7.4484 7.4484 10.8508 10.8508 19.2404 19.2404 21.3914 21.3914 27.3943 27.3943 28.2335 28.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2825-0.0000 ( 176 PWs) bands (ev): -0.7208 -0.7208 9.1733 9.1733 12.5499 12.5499 19.2650 19.2650 20.3012 20.3012 26.9389 26.9389 31.2853 31.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2825 0.0993 ( 175 PWs) bands (ev): -0.5108 -0.5108 9.2963 9.2963 12.4642 12.4642 18.7778 18.7778 19.8002 19.8002 26.8035 26.8035 29.2953 29.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2825 0.1987 ( 175 PWs) bands (ev): 0.1117 0.1117 9.6270 9.6270 12.3539 12.3539 16.1023 16.1023 20.6497 20.6497 24.1772 24.1772 30.6917 30.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2825 0.2980 ( 174 PWs) bands (ev): 1.1180 1.1180 10.0645 10.0645 12.3683 12.3683 13.3426 13.3426 19.8654 19.8654 24.2313 24.2313 28.0895 28.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2825 0.3974 ( 173 PWs) bands (ev): 2.4195 2.4195 10.2148 10.2148 11.0701 11.0701 12.4548 12.4548 18.8498 18.8498 23.4370 23.4370 28.4720 28.4720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2825 0.4967 ( 174 PWs) bands (ev): 3.6600 3.6600 8.6416 8.6416 11.3441 11.3441 12.0940 12.0940 19.0712 19.0712 21.3779 21.3779 31.5864 31.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2825-0.4967 ( 174 PWs) bands (ev): 3.6600 3.6600 8.6416 8.6416 11.3441 11.3441 12.0940 12.0940 19.0712 19.0712 21.3779 21.3779 31.5864 31.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2825-0.3974 ( 173 PWs) bands (ev): 2.4195 2.4195 10.2148 10.2148 11.0701 11.0701 12.4548 12.4548 18.8498 18.8498 23.4370 23.4370 28.4720 28.4720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2825-0.2980 ( 174 PWs) bands (ev): 1.1180 1.1180 10.0645 10.0645 12.3683 12.3683 13.3426 13.3426 19.8654 19.8654 24.2313 24.2313 28.0895 28.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2825-0.1987 ( 175 PWs) bands (ev): 0.1117 0.1117 9.6270 9.6270 12.3539 12.3539 16.1023 16.1023 20.6497 20.6497 24.1772 24.1772 30.6917 30.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2825-0.0993 ( 175 PWs) bands (ev): -0.5108 -0.5108 9.2963 9.2963 12.4642 12.4642 18.7778 18.7778 19.8002 19.8002 26.8035 26.8035 29.2953 29.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1887 0.0326 ( 175 PWs) bands (ev): -1.6801 -1.6801 10.1879 10.1879 13.0763 13.0763 20.0647 20.0647 21.3386 21.3386 27.0673 27.0673 30.5466 30.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1887 0.1320 ( 178 PWs) bands (ev): -1.3550 -1.3550 9.6257 9.6257 13.1925 13.1925 18.7124 18.7124 22.3868 22.3868 27.4207 27.4207 28.4367 28.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1887 0.2313 ( 176 PWs) bands (ev): -0.6225 -0.6225 9.2618 9.2618 13.5409 13.5409 15.7599 15.7599 22.5181 22.5181 26.4865 26.4865 31.1660 31.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1887 0.3307 ( 174 PWs) bands (ev): 0.4757 0.4757 9.1999 9.1999 12.1770 12.1770 14.5918 14.5918 21.3139 21.3139 26.9372 26.9372 30.2568 30.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1887 0.4300 ( 174 PWs) bands (ev): 1.8137 1.8137 9.2480 9.2480 9.7734 9.7734 14.8452 14.8452 20.7644 20.7644 24.8937 24.8937 32.2160 32.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1887 0.5293 ( 175 PWs) bands (ev): 2.8832 2.8832 7.6778 7.6778 10.2791 10.2791 14.5520 14.5520 21.2012 21.2012 23.0134 23.0134 32.2125 32.2125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1887-0.4641 ( 173 PWs) bands (ev): 2.4653 2.4653 8.0983 8.0983 11.3127 11.3127 13.9128 13.9128 20.4494 20.4494 23.8379 23.8379 28.8838 28.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1887-0.3647 ( 174 PWs) bands (ev): 1.1180 1.1180 10.0645 10.0645 12.3683 12.3683 13.3426 13.3426 19.8654 19.8654 24.2313 24.2313 28.0895 28.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1887-0.2654 ( 173 PWs) bands (ev): -0.1434 -0.1434 12.0378 12.0378 12.4834 12.4834 13.8695 13.8695 20.6340 20.6340 22.5156 22.5156 30.8125 30.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1887-0.1660 ( 175 PWs) bands (ev): -1.0650 -1.0650 11.4921 11.4921 13.3302 13.3302 15.7827 15.7827 20.8528 20.8528 23.4380 23.4380 33.1499 33.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1887-0.0667 ( 177 PWs) bands (ev): -1.5834 -1.5834 10.8279 10.8279 13.2391 13.2391 18.3695 18.3695 20.6561 20.6561 26.7040 26.7040 30.2764 30.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0948 0.0653 ( 180 PWs) bands (ev): -2.2483 -2.2483 9.1816 9.1816 15.2261 15.2261 19.7107 19.7107 24.5056 24.5056 26.4248 26.4248 31.0490 31.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6010 0.6010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0948 0.1646 ( 174 PWs) bands (ev): -1.8068 -1.8068 8.3724 8.3724 15.4169 15.4169 18.0803 18.0803 25.3659 25.3659 27.7290 27.7290 29.8367 29.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0948 0.2640 ( 177 PWs) bands (ev): -0.9721 -0.9721 7.9429 7.9429 13.9985 13.9985 16.8219 16.8219 24.9119 24.9119 29.5101 29.5101 30.3894 30.3895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0948 0.3633 ( 173 PWs) bands (ev): 0.1958 0.1958 7.9402 7.9402 10.9831 10.9831 17.3284 17.3284 23.9648 23.9648 28.9661 28.9661 29.8255 29.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0948 0.4626 ( 174 PWs) bands (ev): 1.5142 1.5142 8.0971 8.0971 8.6571 8.6571 17.6276 17.6276 23.7909 23.7909 26.4301 26.4301 30.0889 30.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0948 0.5620 ( 178 PWs) bands (ev): 2.2778 2.2778 6.8787 6.8787 9.4374 9.4374 17.3317 17.3317 23.6838 23.6838 25.1083 25.1083 29.7756 29.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0948-0.4314 ( 173 PWs) bands (ev): 1.4803 1.4803 7.6963 7.6963 10.8351 10.8351 16.7085 16.7085 21.8949 21.8949 25.5158 25.5158 28.6905 28.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0948-0.3321 ( 175 PWs) bands (ev): 0.1117 0.1117 9.6270 9.6270 12.3539 12.3539 16.1023 16.1023 20.6497 20.6497 24.1772 24.1772 30.6917 30.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0948-0.2327 ( 175 PWs) bands (ev): -1.0650 -1.0650 11.4921 11.4921 13.3302 13.3302 15.7827 15.7827 20.8528 20.8528 23.4380 23.4380 33.1499 33.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0948-0.1334 ( 178 PWs) bands (ev): -1.8750 -1.8750 11.3752 11.3752 15.0742 15.0742 15.6804 15.6804 22.4831 22.4831 24.2612 24.2612 32.8917 32.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0948-0.0341 ( 179 PWs) bands (ev): -2.2730 -2.2730 10.2685 10.2685 15.1793 15.1793 17.9864 17.9864 23.5626 23.5626 27.1415 27.1415 29.8823 29.8823 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0010 0.0979 ( 179 PWs) bands (ev): -2.4043 -2.4043 7.8729 7.8729 17.5011 17.5011 19.6050 19.6050 25.0255 25.0255 26.0936 26.0936 30.8971 30.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0010 0.1973 ( 175 PWs) bands (ev): -1.8556 -1.8556 7.1275 7.1275 16.1771 16.1771 18.8638 18.8638 25.5251 25.5251 27.1352 27.1352 31.8263 31.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0010 0.2966 ( 174 PWs) bands (ev): -0.9374 -0.9374 6.8219 6.8219 13.0523 13.0523 19.0715 19.0715 25.5585 25.5585 28.6922 28.6922 32.1754 32.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0010 0.3959 ( 172 PWs) bands (ev): 0.2641 0.2641 6.9868 6.9868 9.9834 9.9834 19.4843 19.4843 26.0924 26.0924 27.9482 27.9482 30.4503 30.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0010 0.4953 ( 177 PWs) bands (ev): 1.4915 1.4915 7.1580 7.1580 8.0608 8.0608 19.7235 19.7235 26.6397 26.6397 27.5075 27.5075 27.6520 27.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0010 0.5946 ( 180 PWs) bands (ev): 1.8712 1.8712 6.3929 6.3929 9.1278 9.1278 19.6360 19.6360 24.0463 24.0463 27.2941 27.2941 28.2979 28.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0010-0.3988 ( 176 PWs) bands (ev): 0.8217 0.8217 7.4484 7.4484 10.8508 10.8508 19.2404 19.2404 21.3914 21.3914 27.3943 27.3943 28.2335 28.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0010-0.2994 ( 175 PWs) bands (ev): -0.5108 -0.5108 9.2963 9.2963 12.4642 12.4642 18.7778 18.7778 19.8002 19.8002 26.8035 26.8035 29.2953 29.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0010-0.2001 ( 177 PWs) bands (ev): -1.5834 -1.5834 10.8279 10.8279 13.2391 13.2391 18.3695 18.3695 20.6561 20.6561 26.7040 26.7040 30.2764 30.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0010-0.1008 ( 179 PWs) bands (ev): -2.2730 -2.2730 10.2685 10.2685 15.1793 15.1793 17.9864 17.9864 23.5626 23.5626 27.1415 27.1415 29.8823 29.8823 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0010-0.0014 ( 178 PWs) bands (ev): -2.5478 -2.5478 8.9855 8.9855 17.3611 17.3611 18.2790 18.2790 25.8864 25.8864 26.9982 26.9982 29.8621 29.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1160 0.1632 ( 174 PWs) bands (ev): -0.8162 -0.8162 4.6356 4.6356 17.5156 17.5156 19.6486 19.6486 23.7854 23.7854 24.9953 24.9953 37.5355 37.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1160 0.2625 ( 173 PWs) bands (ev): -0.4154 -0.4154 4.5212 4.5212 15.9262 15.9262 18.7617 18.7617 24.7102 24.7102 26.9291 26.9291 36.0429 36.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1160 0.3619 ( 172 PWs) bands (ev): 0.1581 0.1581 5.0298 5.0298 12.9695 12.9695 18.6482 18.6482 25.5912 25.5912 29.4835 29.4835 32.9020 32.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1160 0.4612 ( 175 PWs) bands (ev): 0.8794 0.8794 5.9811 5.9811 10.3275 10.3275 18.9073 18.9073 25.9957 25.9957 27.3905 27.3905 32.1587 32.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1160 0.5606 ( 175 PWs) bands (ev): 1.7144 1.7144 6.1938 6.1938 9.4405 9.4405 19.3601 19.3601 22.8484 22.8484 27.2221 27.2221 32.1638 32.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1160 0.6599 ( 176 PWs) bands (ev): 2.2599 2.2599 5.3467 5.3467 10.8442 10.8442 19.4153 19.4153 20.2648 20.2648 26.6823 26.6823 33.7799 33.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1160-0.3335 ( 174 PWs) bands (ev): 1.6154 1.6154 5.9519 5.9519 11.9359 11.9359 18.3525 18.3525 20.2658 20.2658 26.4489 26.4489 33.2544 33.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1160-0.2342 ( 174 PWs) bands (ev): 0.5406 0.5406 7.3912 7.3912 11.3268 11.3268 19.7076 19.7076 20.4109 20.4109 26.8144 26.8144 31.6366 31.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1160-0.1348 ( 173 PWs) bands (ev): -0.3125 -0.3125 7.6615 7.6615 11.6723 11.6723 19.5481 19.5481 23.3947 23.3947 26.7756 26.7756 31.3779 31.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1160-0.0355 ( 176 PWs) bands (ev): -0.8198 -0.8198 6.4685 6.4685 14.0092 14.0092 19.1891 19.1891 25.2920 25.2920 27.3694 27.3694 31.8124 31.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1160 0.0639 ( 177 PWs) bands (ev): -0.9745 -0.9745 5.3294 5.3294 16.6390 16.6390 19.1512 19.1512 24.5752 24.5752 26.3122 26.3122 33.4489 33.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2098 0.1959 ( 173 PWs) bands (ev): -0.4154 -0.4154 4.5212 4.5212 15.9262 15.9262 18.7617 18.7617 24.7102 24.7102 26.9291 26.9291 36.0429 36.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2098 0.2952 ( 175 PWs) bands (ev): -0.1231 -0.1231 4.7538 4.7538 15.2530 15.2530 16.3884 16.3884 27.6153 27.6153 27.8036 27.8036 35.0007 35.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.1731 0.1731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2098 0.3945 ( 175 PWs) bands (ev): 0.3423 0.3423 5.5707 5.5707 12.7315 12.7315 15.8685 15.8685 28.0798 28.0798 29.6040 29.6040 33.5500 33.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2098 0.4939 ( 172 PWs) bands (ev): 1.0145 1.0145 6.5826 6.5826 10.4049 10.4049 16.2122 16.2122 25.1288 25.1288 29.5324 29.5324 33.7487 33.7489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2098 0.5932 ( 171 PWs) bands (ev): 1.8626 1.8626 6.2959 6.2959 10.2526 10.2526 16.9444 16.9444 21.5708 21.5708 29.0686 29.0686 33.2057 33.2057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2098 0.6926 ( 172 PWs) bands (ev): 2.4308 2.4308 5.4205 5.4205 11.6086 11.6086 17.9702 17.9702 18.9322 18.9322 28.1761 28.1761 32.2149 32.2150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2098-0.3008 ( 174 PWs) bands (ev): 1.8124 1.8124 6.1466 6.1466 11.7822 11.7822 18.5340 18.5340 19.2262 19.2262 27.3862 27.3862 29.9590 29.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2098-0.2015 ( 176 PWs) bands (ev): 0.8217 0.8217 7.4484 7.4484 10.8508 10.8508 19.2404 19.2404 21.3914 21.3914 27.3943 27.3943 28.2335 28.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2098-0.1022 ( 176 PWs) bands (ev): 0.0561 0.0561 7.1050 7.1050 11.8853 11.8853 18.9560 18.9560 24.3484 24.3484 27.3614 27.3614 28.8511 28.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2098-0.0028 ( 172 PWs) bands (ev): -0.3872 -0.3872 5.8739 5.8739 14.4025 14.4025 18.2102 18.2102 25.9832 25.9832 27.6964 27.6964 31.3330 31.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2098 0.0965 ( 175 PWs) bands (ev): -0.5243 -0.5243 4.9246 4.9246 16.1966 16.1966 18.3951 18.3951 25.5528 25.5528 26.4246 26.4246 33.4554 33.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3037 0.2285 ( 172 PWs) bands (ev): 0.1581 0.1581 5.0298 5.0298 12.9695 12.9695 18.6482 18.6482 25.5912 25.5912 29.4835 29.4835 32.9020 32.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3037 0.3278 ( 175 PWs) bands (ev): 0.3423 0.3423 5.5707 5.5707 12.7315 12.7315 15.8685 15.8685 28.0798 28.0798 29.6040 29.6040 33.5500 33.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3037 0.4272 ( 175 PWs) bands (ev): 0.7579 0.7579 6.5594 6.5594 12.8071 12.8071 13.0822 13.0822 27.0005 27.0005 29.3523 29.3523 33.8285 33.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3037 0.5265 ( 174 PWs) bands (ev): 1.4460 1.4460 7.4107 7.4107 10.9275 10.9275 13.5807 13.5807 23.9490 23.9490 27.6926 27.6926 33.8145 33.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3037 0.6259 ( 175 PWs) bands (ev): 2.3502 2.3502 6.7291 6.7291 11.1070 11.1070 14.6529 14.6529 20.7216 20.7216 27.0077 27.0077 30.4681 30.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3037 0.7252 ( 171 PWs) bands (ev): 2.9674 2.9674 5.9035 5.9035 11.9817 11.9817 15.7540 15.7540 18.9953 18.9953 26.6067 26.6067 27.7840 27.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3037-0.2682 ( 175 PWs) bands (ev): 2.3953 2.3953 6.7153 6.7153 11.4872 11.4872 16.3598 16.3598 20.0938 20.0938 25.2473 25.2473 27.6315 27.6315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3037-0.1689 ( 173 PWs) bands (ev): 1.4803 1.4803 7.6963 7.6963 10.8351 10.8351 16.7085 16.7085 21.8949 21.8949 25.5158 25.5158 28.6905 28.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3037-0.0695 ( 176 PWs) bands (ev): 0.7734 0.7734 6.8940 6.8940 12.4688 12.4688 16.1418 16.1418 23.7640 23.7640 27.5624 27.5624 30.4623 30.4624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3037 0.0298 ( 177 PWs) bands (ev): 0.3446 0.3446 5.7755 5.7755 14.1120 14.1120 16.2192 16.2192 25.8975 25.8975 29.2511 29.2511 30.1860 30.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3037 0.1292 ( 172 PWs) bands (ev): 0.1572 0.1572 5.0982 5.0982 13.5629 13.5629 18.5835 18.5835 25.6067 25.6067 28.7624 28.7624 31.6699 31.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3975 0.2611 ( 175 PWs) bands (ev): 0.8794 0.8794 5.9811 5.9811 10.3275 10.3275 18.9073 18.9073 25.9957 25.9957 27.3905 27.3905 32.1587 32.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3975 0.3605 ( 172 PWs) bands (ev): 1.0145 1.0145 6.5826 6.5826 10.4049 10.4049 16.2122 16.2122 25.1288 25.1288 29.5324 29.5324 33.7487 33.7487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3975 0.4598 ( 174 PWs) bands (ev): 1.4460 1.4460 7.4107 7.4107 10.9275 10.9275 13.5807 13.5807 23.9490 23.9490 27.6926 27.6926 33.8145 33.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3975 0.5592 ( 179 PWs) bands (ev): 2.1934 2.1934 8.0644 8.0644 10.6544 10.6544 12.9583 12.9583 22.7305 22.7305 24.4811 24.4811 30.1817 30.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3975 0.6585 ( 177 PWs) bands (ev): 3.1756 3.1756 7.4735 7.4735 10.5760 10.5760 14.0903 14.0903 20.5871 20.5871 23.5435 23.5435 26.6413 26.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3975 0.7578 ( 175 PWs) bands (ev): 3.8544 3.8544 6.7589 6.7589 11.3559 11.3559 14.2818 14.2818 19.7933 19.7933 23.8470 23.8470 24.0632 24.0632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3975-0.2356 ( 172 PWs) bands (ev): 3.3329 3.3329 7.6013 7.6013 11.2375 11.2375 14.0298 14.0298 20.0454 20.0454 22.9137 22.9137 25.7757 25.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3975-0.1362 ( 173 PWs) bands (ev): 2.4653 2.4653 8.0983 8.0983 11.3127 11.3127 13.9128 13.9128 20.4494 20.4494 23.8379 23.8379 28.8838 28.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3975-0.0369 ( 175 PWs) bands (ev): 1.7647 1.7647 7.1149 7.1149 12.4045 12.4045 14.0921 14.0921 22.2050 22.2050 25.4053 25.4053 32.5843 32.5843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3975 0.0625 ( 178 PWs) bands (ev): 1.2804 1.2804 6.2113 6.2113 11.5586 11.5586 16.7183 16.7183 24.6498 24.6498 27.2537 27.2537 30.3375 30.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3975 0.1618 ( 178 PWs) bands (ev): 0.9846 0.9846 5.8194 5.8194 10.7456 10.7456 19.2466 19.2466 25.8297 25.8297 27.7882 27.7882 29.2990 29.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4913 0.2938 ( 175 PWs) bands (ev): 1.7144 1.7144 6.1938 6.1938 9.4405 9.4405 19.3601 19.3601 22.8484 22.8484 27.2221 27.2221 32.1638 32.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4913 0.3931 ( 171 PWs) bands (ev): 1.8626 1.8626 6.2959 6.2959 10.2526 10.2526 16.9444 16.9444 21.5708 21.5708 29.0686 29.0686 33.2057 33.2057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4913 0.4925 ( 175 PWs) bands (ev): 2.3502 2.3502 6.7291 6.7291 11.1070 11.1070 14.6529 14.6529 20.7216 20.7216 27.0077 27.0077 30.4681 30.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4913 0.5918 ( 177 PWs) bands (ev): 3.1756 3.1756 7.4735 7.4735 10.5760 10.5760 14.0903 14.0903 20.5871 20.5871 23.5435 23.5435 26.6413 26.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4913 0.6911 ( 168 PWs) bands (ev): 4.2435 4.2435 8.1871 8.1871 9.3545 9.3545 14.3563 14.3563 20.6387 20.6387 21.5539 21.5539 23.5665 23.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4913 0.7905 ( 175 PWs) bands (ev): 5.0104 5.0104 7.8783 7.8783 9.9690 9.9690 13.6368 13.6368 19.2645 19.2645 20.5628 20.5628 24.4373 24.4373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4913-0.2029 ( 175 PWs) bands (ev): 4.5404 4.5404 8.6554 8.6554 10.7148 10.7148 12.4111 12.4111 18.4152 18.4152 20.3651 20.3651 27.6500 27.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4913-0.1036 ( 174 PWs) bands (ev): 3.6600 3.6600 8.6416 8.6416 11.3441 11.3441 12.0940 12.0940 19.0712 19.0712 21.3779 21.3779 31.5864 31.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4913-0.0042 ( 175 PWs) bands (ev): 2.8832 2.8832 7.6778 7.6778 10.2791 10.2791 14.5520 14.5520 21.2012 21.2012 23.0134 23.0134 32.2125 32.2125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4913 0.0951 ( 178 PWs) bands (ev): 2.2778 2.2778 6.8787 6.8787 9.4374 9.4374 17.3317 17.3317 23.6838 23.6838 25.1083 25.1083 29.7756 29.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4913 0.1944 ( 180 PWs) bands (ev): 1.8712 1.8712 6.3929 6.3929 9.1278 9.1278 19.6360 19.6360 24.0463 24.0463 27.2941 27.2941 28.2979 28.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5851 0.3264 ( 176 PWs) bands (ev): 2.2599 2.2599 5.3467 5.3467 10.8442 10.8442 19.4153 19.4153 20.2648 20.2648 26.6823 26.6823 33.7799 33.7803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5851 0.4258 ( 172 PWs) bands (ev): 2.4308 2.4308 5.4205 5.4205 11.6086 11.6086 17.9702 17.9702 18.9322 18.9322 28.1761 28.1761 32.2149 32.2149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5851 0.5251 ( 171 PWs) bands (ev): 2.9674 2.9674 5.9035 5.9035 11.9817 11.9817 15.7540 15.7540 18.9953 18.9953 26.6067 26.6067 27.7840 27.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5851 0.6244 ( 175 PWs) bands (ev): 3.8544 3.8544 6.7589 6.7589 11.3559 11.3559 14.2818 14.2818 19.7933 19.7933 23.8470 23.8470 24.0632 24.0632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5851 0.7238 ( 175 PWs) bands (ev): 5.0104 5.0104 7.8783 7.8783 9.9690 9.9690 13.6368 13.6368 19.2645 19.2645 20.5628 20.5628 24.4373 24.4373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5851 0.8231 ( 180 PWs) bands (ev): 6.0095 6.0095 8.8341 8.8341 9.1237 9.1237 12.9616 12.9616 18.2202 18.2202 18.2349 18.2349 27.2571 27.2571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5851-0.1703 ( 182 PWs) bands (ev): 5.7066 5.7066 9.3016 9.3016 9.7510 9.7510 12.0205 12.0205 17.5480 17.5480 18.3550 18.3550 30.9545 30.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5851-0.0709 ( 177 PWs) bands (ev): 4.7047 4.7047 8.6225 8.6225 10.3954 10.3954 12.3398 12.3398 18.9019 18.9019 19.4764 19.4764 31.2863 31.2863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5851 0.0284 ( 177 PWs) bands (ev): 3.7315 3.7315 7.4665 7.4665 9.9520 9.9520 14.5778 14.5778 21.0925 21.0925 21.6242 21.6242 28.4574 28.4574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5851 0.1277 ( 175 PWs) bands (ev): 2.9519 2.9519 6.4185 6.4185 9.8422 9.8422 17.1199 17.1199 22.0225 22.0225 25.1545 25.1545 27.3930 27.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5851 0.2271 ( 177 PWs) bands (ev): 2.4439 2.4439 5.6873 5.6873 10.1730 10.1730 19.3553 19.3553 21.1595 21.1595 27.2859 27.2859 29.2713 29.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3531-0.0000 ( 174 PWs) bands (ev): 1.6154 1.6154 5.9519 5.9519 11.9359 11.9359 18.3525 18.3525 20.2658 20.2658 26.4489 26.4489 33.2544 33.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3531 0.0993 ( 174 PWs) bands (ev): 1.8124 1.8124 6.1466 6.1466 11.7822 11.7822 18.5340 18.5340 19.2262 19.2262 27.3862 27.3862 29.9590 29.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3531 0.1987 ( 175 PWs) bands (ev): 2.3953 2.3953 6.7153 6.7153 11.4872 11.4872 16.3598 16.3598 20.0938 20.0938 25.2473 25.2473 27.6315 27.6315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3531 0.2980 ( 172 PWs) bands (ev): 3.3329 3.3329 7.6013 7.6013 11.2375 11.2375 14.0298 14.0298 20.0454 20.0454 22.9137 22.9137 25.7757 25.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3531 0.3974 ( 175 PWs) bands (ev): 4.5404 4.5404 8.6554 8.6554 10.7148 10.7148 12.4111 12.4111 18.4152 18.4152 20.3651 20.3651 27.6500 27.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3531 0.4967 ( 182 PWs) bands (ev): 5.7066 5.7066 9.3016 9.3016 9.7510 9.7510 12.0205 12.0205 17.5480 17.5480 18.3550 18.3550 30.9545 30.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3531-0.4967 ( 182 PWs) bands (ev): 5.7066 5.7066 9.3016 9.3016 9.7510 9.7510 12.0205 12.0205 17.5480 17.5480 18.3550 18.3550 30.9545 30.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3531-0.3974 ( 175 PWs) bands (ev): 4.5404 4.5404 8.6554 8.6554 10.7148 10.7148 12.4111 12.4111 18.4152 18.4152 20.3651 20.3651 27.6500 27.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3531-0.2980 ( 172 PWs) bands (ev): 3.3329 3.3329 7.6013 7.6013 11.2375 11.2375 14.0298 14.0298 20.0454 20.0454 22.9137 22.9137 25.7757 25.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3531-0.1987 ( 175 PWs) bands (ev): 2.3953 2.3953 6.7153 6.7153 11.4872 11.4872 16.3598 16.3598 20.0938 20.0938 25.2473 25.2473 27.6315 27.6315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3531-0.0993 ( 174 PWs) bands (ev): 1.8124 1.8124 6.1466 6.1466 11.7822 11.7822 18.5340 18.5340 19.2262 19.2262 27.3862 27.3862 29.9590 29.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2593 0.0326 ( 174 PWs) bands (ev): 0.5406 0.5406 7.3912 7.3912 11.3268 11.3268 19.7076 19.7076 20.4109 20.4109 26.8144 26.8144 31.6366 31.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2593 0.1320 ( 176 PWs) bands (ev): 0.8217 0.8217 7.4484 7.4484 10.8508 10.8508 19.2404 19.2404 21.3914 21.3914 27.3943 27.3943 28.2335 28.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2593 0.2313 ( 173 PWs) bands (ev): 1.4803 1.4803 7.6963 7.6963 10.8351 10.8351 16.7085 16.7085 21.8949 21.8949 25.5158 25.5158 28.6905 28.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2593 0.3307 ( 173 PWs) bands (ev): 2.4653 2.4653 8.0983 8.0983 11.3127 11.3127 13.9128 13.9128 20.4494 20.4494 23.8379 23.8379 28.8838 28.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2593 0.4300 ( 174 PWs) bands (ev): 3.6600 3.6600 8.6416 8.6416 11.3441 11.3441 12.0940 12.0940 19.0712 19.0712 21.3779 21.3779 31.5863 31.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2593 0.5293 ( 177 PWs) bands (ev): 4.7047 4.7047 8.6225 8.6225 10.3954 10.3954 12.3398 12.3398 18.9019 18.9019 19.4764 19.4764 31.2863 31.2863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2593-0.4641 ( 175 PWs) bands (ev): 4.5404 4.5404 8.6554 8.6554 10.7148 10.7148 12.4111 12.4111 18.4152 18.4152 20.3651 20.3651 27.6500 27.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2593-0.3647 ( 176 PWs) bands (ev): 3.3068 3.3068 9.6971 9.6971 10.2984 10.2984 13.2566 13.2566 18.7901 18.7901 22.2293 22.2293 25.2819 25.2819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2593-0.2654 ( 176 PWs) bands (ev): 2.0866 2.0866 8.9178 8.9178 11.6446 11.6446 14.1751 14.1751 19.9683 19.9683 22.2514 22.2514 26.9978 26.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2593-0.1660 ( 175 PWs) bands (ev): 1.1804 1.1804 8.1184 8.1184 12.3094 12.3094 15.7949 15.7949 19.4344 19.4344 24.7162 24.7162 30.3688 30.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2593-0.0667 ( 174 PWs) bands (ev): 0.6590 0.6590 7.6011 7.6011 11.9822 11.9822 18.0981 18.0981 19.3418 19.3418 27.6636 27.6636 30.8597 30.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1654 0.0653 ( 173 PWs) bands (ev): -0.3125 -0.3125 7.6615 7.6615 11.6723 11.6723 19.5481 19.5481 23.3947 23.3947 26.7756 26.7756 31.3778 31.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1654 0.1646 ( 176 PWs) bands (ev): 0.0561 0.0561 7.1050 7.1050 11.8853 11.8853 18.9560 18.9560 24.3484 24.3484 27.3614 27.3614 28.8511 28.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1654 0.2640 ( 176 PWs) bands (ev): 0.7734 0.7734 6.8940 6.8940 12.4688 12.4688 16.1418 16.1418 23.7640 23.7640 27.5624 27.5624 30.4624 30.4624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1654 0.3633 ( 175 PWs) bands (ev): 1.7647 1.7647 7.1149 7.1149 12.4045 12.4045 14.0921 14.0921 22.2050 22.2050 25.4053 25.4053 32.5842 32.5843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1654 0.4626 ( 175 PWs) bands (ev): 2.8832 2.8832 7.6778 7.6778 10.2791 10.2791 14.5520 14.5520 21.2012 21.2012 23.0134 23.0134 32.2125 32.2125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1654 0.5620 ( 177 PWs) bands (ev): 3.7315 3.7315 7.4665 7.4665 9.9520 9.9520 14.5778 14.5778 21.0925 21.0925 21.6242 21.6242 28.4574 28.4574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1654-0.4314 ( 172 PWs) bands (ev): 3.3329 3.3329 7.6013 7.6013 11.2375 11.2375 14.0298 14.0298 20.0454 20.0454 22.9137 22.9137 25.7757 25.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1654-0.3321 ( 176 PWs) bands (ev): 2.0866 2.0866 8.9178 8.9178 11.6446 11.6446 14.1751 14.1751 19.9683 19.9683 22.2514 22.2514 26.9978 26.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1654-0.2327 ( 178 PWs) bands (ev): 0.9370 0.9370 9.8192 9.8192 11.7904 11.7904 14.3400 14.3400 21.1947 21.1947 21.8572 21.8572 30.2625 30.2625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1654-0.1334 ( 177 PWs) bands (ev): 0.1251 0.1251 9.2488 9.2488 12.4085 12.4085 14.9890 14.9890 21.4226 21.4226 24.9375 24.9375 33.4059 33.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1654-0.0341 ( 175 PWs) bands (ev): -0.2943 -0.2943 8.4263 8.4263 11.9319 11.9319 17.3325 17.3325 22.2358 22.2358 28.0447 28.0447 31.5628 31.5629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0716 0.0979 ( 176 PWs) bands (ev): -0.8198 -0.8198 6.4685 6.4685 14.0092 14.0092 19.1891 19.1891 25.2920 25.2920 27.3694 27.3694 31.8124 31.8124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0716 0.1973 ( 172 PWs) bands (ev): -0.3872 -0.3872 5.8739 5.8739 14.4025 14.4025 18.2102 18.2102 25.9832 25.9832 27.6964 27.6964 31.3330 31.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0716 0.2966 ( 177 PWs) bands (ev): 0.3446 0.3446 5.7755 5.7755 14.1120 14.1120 16.2192 16.2192 25.8975 25.8975 29.2511 29.2511 30.1860 30.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0716 0.3959 ( 178 PWs) bands (ev): 1.2804 1.2804 6.2113 6.2113 11.5586 11.5586 16.7183 16.7183 24.6498 24.6498 27.2537 27.2537 30.3376 30.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0716 0.4953 ( 178 PWs) bands (ev): 2.2778 2.2778 6.8787 6.8787 9.4374 9.4374 17.3317 17.3317 23.6838 23.6838 25.1083 25.1083 29.7756 29.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0716 0.5946 ( 175 PWs) bands (ev): 2.9519 2.9519 6.4185 6.4185 9.8422 9.8422 17.1199 17.1199 22.0225 22.0225 25.1545 25.1545 27.3930 27.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0716-0.3988 ( 175 PWs) bands (ev): 2.3953 2.3953 6.7153 6.7153 11.4872 11.4872 16.3598 16.3598 20.0938 20.0938 25.2473 25.2473 27.6315 27.6315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0716-0.2994 ( 175 PWs) bands (ev): 1.1804 1.1804 8.1184 8.1184 12.3094 12.3094 15.7949 15.7949 19.4344 19.4344 24.7162 24.7162 30.3688 30.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0716-0.2001 ( 177 PWs) bands (ev): 0.1251 0.1251 9.2488 9.2488 12.4085 12.4085 14.9890 14.9890 21.4226 21.4226 24.9375 24.9375 33.4059 33.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0716-0.1008 ( 178 PWs) bands (ev): -0.5796 -0.5796 8.6427 8.6427 14.0465 14.0465 14.3995 14.3995 24.1813 24.1813 26.3549 26.3549 33.2281 33.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0716-0.0014 ( 177 PWs) bands (ev): -0.8937 -0.8937 7.4610 7.4610 13.9214 13.9214 16.8965 16.8965 25.6796 25.6796 28.2950 28.2950 31.3504 31.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0222 0.1306 ( 177 PWs) bands (ev): -0.9745 -0.9745 5.3294 5.3294 16.6390 16.6390 19.1512 19.1512 24.5752 24.5752 26.3122 26.3122 33.4489 33.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0222 0.2299 ( 175 PWs) bands (ev): -0.5243 -0.5243 4.9246 4.9246 16.1966 16.1966 18.3951 18.3951 25.5528 25.5528 26.4246 26.4246 33.4554 33.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0222 0.3292 ( 172 PWs) bands (ev): 0.1572 0.1572 5.0982 5.0982 13.5629 13.5629 18.5835 18.5835 25.6067 25.6067 28.7624 28.7624 31.6699 31.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0222 0.4286 ( 178 PWs) bands (ev): 0.9846 0.9846 5.8194 5.8194 10.7456 10.7456 19.2466 19.2466 25.8297 25.8297 27.7882 27.7882 29.2990 29.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0222 0.5279 ( 180 PWs) bands (ev): 1.8712 1.8712 6.3929 6.3929 9.1278 9.1278 19.6360 19.6360 24.0463 24.0463 27.2941 27.2941 28.2979 28.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0222 0.6273 ( 177 PWs) bands (ev): 2.4439 2.4439 5.6873 5.6873 10.1730 10.1730 19.3553 19.3553 21.1595 21.1595 27.2859 27.2859 29.2713 29.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0222-0.3661 ( 174 PWs) bands (ev): 1.8124 1.8124 6.1466 6.1466 11.7822 11.7822 18.5340 18.5340 19.2262 19.2262 27.3862 27.3862 29.9590 29.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0222-0.2668 ( 174 PWs) bands (ev): 0.6590 0.6590 7.6011 7.6011 11.9822 11.9822 18.0981 18.0981 19.3418 19.3418 27.6636 27.6636 30.8597 30.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0222-0.1675 ( 175 PWs) bands (ev): -0.2943 -0.2943 8.4263 8.4263 11.9319 11.9319 17.3325 17.3325 22.2358 22.2358 28.0447 28.0447 31.5628 31.5629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0222-0.0681 ( 177 PWs) bands (ev): -0.8937 -0.8937 7.4610 7.4610 13.9214 13.9214 16.8965 16.8965 25.6796 25.6796 28.2950 28.2950 31.3504 31.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0222 0.0312 ( 172 PWs) bands (ev): -1.1143 -1.1143 6.2293 6.2293 16.2215 16.2215 17.2799 17.2799 26.7951 26.7951 27.1702 27.1702 32.2789 32.2799 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.2317 ev ! total energy = -20.71580159 Ry Harris-Foulkes estimate = -20.71580159 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.21466998 Ry hartree contribution = 0.43658022 Ry xc contribution = -6.68054166 Ry ewald contribution = -22.68649186 Ry smearing contrib. (-TS) = -0.00001827 Ry convergence has been achieved in 4 iterations Writing output data file Se.save init_run : 1.61s CPU 1.79s WALL ( 1 calls) electrons : 26.76s CPU 28.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.50s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 24.69s CPU 26.63s WALL ( 5 calls) sum_band : 2.04s CPU 2.20s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls) v_h : 0.00s CPU 0.00s WALL ( 5 calls) v_xc : 0.00s CPU 0.00s WALL ( 5 calls) newd : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 7326 calls) cegterg : 24.22s CPU 25.49s WALL ( 3330 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.22s WALL ( 3330 calls) addusdens : 0.00s CPU 0.00s WALL ( 5 calls) Called by *egterg: h_psi : 9.81s CPU 10.30s WALL ( 11639 calls) s_psi : 0.11s CPU 0.11s WALL ( 11639 calls) g_psi : 0.01s CPU 0.01s WALL ( 7643 calls) cdiaghg : 13.22s CPU 13.89s WALL ( 10307 calls) cegterg:over : 0.59s CPU 0.68s WALL ( 7643 calls) cegterg:upda : 0.52s CPU 0.50s WALL ( 7643 calls) cegterg:last : 0.20s CPU 0.23s WALL ( 3340 calls) cdiaghg:chol : 0.86s CPU 0.87s WALL ( 10307 calls) cdiaghg:inve : 0.19s CPU 0.23s WALL ( 10307 calls) cdiaghg:para : 0.97s CPU 1.13s WALL ( 20614 calls) Called by h_psi: h_psi:vloc : 9.23s CPU 9.71s WALL ( 11639 calls) h_psi:vnl : 0.55s CPU 0.56s WALL ( 11639 calls) add_vuspsi : 0.13s CPU 0.15s WALL ( 11639 calls) General routines calbec : 0.50s CPU 0.50s WALL ( 14969 calls) fft : 0.00s CPU 0.01s WALL ( 149 calls) ffts : 0.00s CPU 0.00s WALL ( 40 calls) fftw : 10.42s CPU 10.92s WALL ( 586292 calls) interpolate : 0.00s CPU 0.00s WALL ( 40 calls) Parallel routines fft_scatter : 8.45s CPU 8.69s WALL ( 586481 calls) PWSCF : 33.04s CPU 57.81s WALL This run was terminated on: 21:14:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=